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Dec 12:47:59 GMT 2016Finish: Wed 21 Dec 12:47:59 GMT 2016gulp < example27.gin > example27.got Start: Wed 21 Dec 12:47:59 GMT 2016Finish: Wed 21 Dec 12:48:00 GMT 2016gulp < example28.gin > example28.got Start: Wed 21 Dec 12:48:00 GMT 2016Finish: Wed 21 Dec 12:48:00 GMT 2016gulp < example29.gin > example29.got Start: Wed 21 Dec 12:48:00 GMT 2016Finish: Wed 21 Dec 12:48:18 GMT 2016gulp < example2.gin > example2.got Start: Wed 21 Dec 12:48:18 GMT 2016Finish: Wed 21 Dec 12:48:18 GMT 2016gulp < example30.gin > example30.got Start: Wed 21 Dec 12:48:18 GMT 2016Finish: Wed 21 Dec 12:48:18 GMT 2016gulp < example31.gin > example31.got Start: Wed 21 Dec 12:48:18 GMT 2016Finish: Wed 21 Dec 12:48:18 GMT 2016gulp < example32.gin > example32.got Start: Wed 21 Dec 12:48:18 GMT 2016Finish: Wed 21 Dec 12:48:23 GMT 2016gulp < example33.gin > example33.got Start: Wed 21 Dec 12:48:23 GMT 2016Finish: Wed 21 Dec 12:48:23 GMT 2016gulp < example34.gin > example34.got Start: Wed 21 Dec 12:48:23 GMT 2016Finish: 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12:49:36 GMT 2016Finish: Wed 21 Dec 12:49:36 GMT 2016gulp < example8.gin > example8.got Start: Wed 21 Dec 12:49:36 GMT 2016Finish: Wed 21 Dec 12:49:37 GMT 2016gulp < example9.gin > example9.got Start: Wed 21 Dec 12:49:37 GMT 2016Finish: Wed 21 Dec 12:49:37 GMT 2016******************************************* gulp < ./example10.gin | tee ./example10.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * molecule - molecule option activated, Coulomb subtract within molecule * ******************************************************************************** * example of a molecular crystal - urea * ******************************************************************************** Job Started at 15:11.52 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 16 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.550830 0.000000 0.000000 0.000019 5.550830 0.000000 0.000003 -0.000003 4.695612 Cell parameters (Angstroms/Degrees): a = 5.5508 alpha = 90.0000 b = 5.5508 beta = 90.0000 c = 4.6956 gamma = 89.9998 Initial cell volume = 144.679853 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.326000 0.38000 1.000000 2 C c 0.499999 * 0.000001 * 0.615026 * 0.38000 1.000000 3 O c 0.000000 * 0.500000 * 0.588166 * -0.38000 1.000000 4 O c 0.500000 * 1.000000 * 0.352857 * -0.38000 1.000000 5 N c 0.142932 * 0.642932 * 0.181010 * -0.83000 1.000000 6 N c 0.857068 * 0.357068 * 0.181010 * -0.83000 1.000000 7 N c 0.642933 * 0.857067 * 0.760014 * -0.83000 1.000000 8 N c 0.357068 * 0.142932 * 0.760013 * -0.83000 1.000000 9 H c 0.261677 * 0.761677 * 0.277315 * 0.41500 1.000000 10 H c 0.738323 * 0.238323 * 0.277315 * 0.41500 1.000000 11 H c 0.761678 * 0.738322 * 0.663710 * 0.41500 1.000000 12 H c 0.238322 * 0.261678 * 0.663710 * 0.41500 1.000000 13 H c 0.137859 * 0.637859 * 0.960432 * 0.41500 1.000000 14 H c 0.862141 * 0.362141 * 0.960432 * 0.41500 1.000000 15 H c 0.637858 * 0.862142 * 0.980591 * 0.41500 1.000000 16 H c 0.362141 * 0.137859 * 0.980592 * 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.380000 0.770 0.000 1.530 O Core 8 16.00 -0.380000 0.730 0.000 1.360 N Core 7 14.01 -0.830000 0.750 0.000 1.480 H Core 1 1.01 0.415000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.23 0.00 0.000 1.600 C c N c Morse 4.21 2.00 1.32 0.00 0.000 1.600 H c N c Morse 3.82 2.28 1.03 0.00 0.000 1.600 -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 40.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 40.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 40.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 40.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 40.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 40.000 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 0.00 0.00 0.00 1.60 1.60 3.00 N c H c C c 3.252 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.60 2.60 N c H c H c 2.862 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.40 2.30 C c N c N c 8.846 0.0000 0.0000 118.000 0.00 0.00 0.00 1.60 1.60 2.80 -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 1.40 1.40 1.30 0.00 N c C c N c H c 0.2170E-02 - 2 0.00 1.60 1.60 1.30 0.00 O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -58.75442794 eV Three-body potentials = 0.02546153 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.57668908 eV Monopole - monopole (recip)= -16.23436973 eV Monopole - monopole (total)= -1.65768064 eV Dispersion (real+recip) = -1.69282023 eV -------------------------------------------------------------------------------- Total lattice energy = -62.07946728 eV -------------------------------------------------------------------------------- Total lattice energy = -5989.7196 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 51 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -62.079467 Gnorm: 0.000221 CPU: 0.038 **** Optimisation achieved **** Final energy = -62.07946728 eV Final Gnorm = 0.00022063 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -58.75442794 eV Three-body potentials = 0.02546153 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.57668908 eV Monopole - monopole (recip)= -16.23436973 eV Monopole - monopole (total)= -1.65768064 eV Dispersion (real+recip) = -1.69282023 eV -------------------------------------------------------------------------------- Total lattice energy = -62.07946728 eV -------------------------------------------------------------------------------- Total lattice energy = -5989.7196 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.326000 0.000000 2 C c 0.499999 0.000001 0.615026 0.000000 3 O c 0.000000 0.500000 0.588166 0.000000 4 O c 0.500000 1.000000 0.352857 0.000000 5 N c 0.142932 0.642932 0.181010 0.000000 6 N c 0.857068 0.357068 0.181010 0.000000 7 N c 0.642933 0.857067 0.760014 0.000000 8 N c 0.357068 0.142932 0.760013 0.000000 9 H c 0.261677 0.761677 0.277315 0.000000 10 H c 0.738323 0.238323 0.277315 0.000000 11 H c 0.761678 0.738322 0.663710 0.000000 12 H c 0.238322 0.261678 0.663710 0.000000 13 H c 0.137859 0.637859 0.960432 0.000000 14 H c 0.862141 0.362141 0.960432 0.000000 15 H c 0.637858 0.862142 0.980591 0.000000 16 H c 0.362141 0.137859 0.980592 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 5.550830 0.000000 0.000000 0.000019 5.550830 0.000000 0.000003 -0.000003 4.695612 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 5.550830 Angstrom dE/de1(xx) 0.004526 eV/strain b 5.550830 Angstrom dE/de2(yy) 0.004526 eV/strain c 4.695612 Angstrom dE/de3(zz) -0.001151 eV/strain alpha 90.000038 Degrees dE/de4(yz) -0.000266 eV/strain beta 89.999963 Degrees dE/de5(xz) 0.000276 eV/strain gamma 89.999803 Degrees dE/de6(xy) 0.000089 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 144.679853 Angs**3 Density of cell = 1.378909 g/cm**3 Non-primitive cell volume = 144.679853 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 C c 0.000000 0.000000 0.000000 0.000000 2 C c -0.002947 0.002942 0.001573 0.000000 3 O c -0.000083 0.000075 0.001027 0.000000 4 O c 0.000406 -0.000399 -0.004704 0.000000 5 N c -0.000468 -0.000407 -0.001347 0.000000 6 N c 0.000309 0.000369 -0.001308 0.000000 7 N c 0.001905 -0.001900 0.000233 0.000000 8 N c 0.002657 -0.002656 -0.000544 0.000000 9 H c -0.000953 -0.000951 0.000368 0.000000 10 H c 0.001011 0.001015 0.000337 0.000000 11 H c -0.001615 0.001614 0.000033 0.000000 12 H c 0.000151 -0.000150 -0.000576 0.000000 13 H c 0.000034 0.000003 -0.001015 0.000000 14 H c 0.000009 -0.000023 -0.001025 0.000000 15 H c -0.000445 0.000444 0.000971 0.000000 16 H c -0.000023 0.000023 0.001363 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.002947 0.002942 0.004704 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 C x 0.3800 0.0000 0.0000 y 0.0000 0.3800 0.0000 z 0.0000 0.0000 0.3800 ------------------------------------------------------------------------------- 2 C x 0.3800 0.0000 0.0000 y 0.0000 0.3800 0.0000 z 0.0000 0.0000 0.3800 ------------------------------------------------------------------------------- 3 O x -0.3800 0.0000 0.0000 y 0.0000 -0.3800 0.0000 z 0.0000 0.0000 -0.3800 ------------------------------------------------------------------------------- 4 O x -0.3800 0.0000 0.0000 y 0.0000 -0.3800 0.0000 z 0.0000 0.0000 -0.3800 ------------------------------------------------------------------------------- 5 N x -0.8300 0.0000 0.0000 y 0.0000 -0.8300 0.0000 z 0.0000 0.0000 -0.8300 ------------------------------------------------------------------------------- 6 N x -0.8300 0.0000 0.0000 y 0.0000 -0.8300 0.0000 z 0.0000 0.0000 -0.8300 ------------------------------------------------------------------------------- 7 N x -0.8300 0.0000 0.0000 y 0.0000 -0.8300 0.0000 z 0.0000 0.0000 -0.8300 ------------------------------------------------------------------------------- 8 N x -0.8300 0.0000 0.0000 y 0.0000 -0.8300 0.0000 z 0.0000 0.0000 -0.8300 ------------------------------------------------------------------------------- 9 H x 0.4150 0.0000 0.0000 y 0.0000 0.4150 0.0000 z 0.0000 0.0000 0.4150 ------------------------------------------------------------------------------- 10 H x 0.4150 0.0000 0.0000 y 0.0000 0.4150 0.0000 z 0.0000 0.0000 0.4150 ------------------------------------------------------------------------------- 11 H x 0.4150 0.0000 0.0000 y 0.0000 0.4150 0.0000 z 0.0000 0.0000 0.4150 ------------------------------------------------------------------------------- 12 H x 0.4150 0.0000 0.0000 y 0.0000 0.4150 0.0000 z 0.0000 0.0000 0.4150 ------------------------------------------------------------------------------- 13 H x 0.4150 0.0000 0.0000 y 0.0000 0.4150 0.0000 z 0.0000 0.0000 0.4150 ------------------------------------------------------------------------------- 14 H x 0.4150 0.0000 0.0000 y 0.0000 0.4150 0.0000 z 0.0000 0.0000 0.4150 ------------------------------------------------------------------------------- 15 H x 0.4150 0.0000 0.0000 y 0.0000 0.4150 0.0000 z 0.0000 0.0000 0.4150 ------------------------------------------------------------------------------- 16 H x 0.4150 0.0000 0.0000 y 0.0000 0.4150 0.0000 z 0.0000 0.0000 0.4150 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 17.0408 17.0134 11.5358 0.0003 0.0001 -0.0004 2 17.0134 17.0408 11.5358 -0.0001 -0.0003 -0.0005 3 11.5358 11.5358 68.8514 -0.0000 0.0000 -0.0004 4 0.0003 -0.0001 -0.0000 5.1186 0.0006 -0.0001 5 0.0001 -0.0003 0.0000 0.0006 5.1186 0.0001 6 -0.0004 -0.0005 -0.0004 -0.0001 0.0001 22.1286 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 18.249133-18.216008 -0.005550 -0.001433 -0.001489 -0.000125 2 -18.216008 18.249133 -0.005550 0.001431 0.001490 0.000126 3 -0.005550 -0.005550 0.016384 0.000000 -0.000000 0.000000 4 -0.001433 0.001431 0.000000 0.195364 -0.000022 0.000001 5 -0.001489 0.001490 -0.000000 -0.000022 0.195364 -0.000001 6 -0.000125 0.000126 0.000000 0.000001 -0.000001 0.045190 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 16.54696 20.34476 18.44586 Shear Modulus (GPa) = 0.06810 10.66306 5.36558 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 0.22223 2.78082 1.97261 Velocity P-wave (km/s) = 3.47360 5.00648 4.30876 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.06043407 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 0.05480 0.05480 61.03594 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.99818 0.33875 Poissons Ratio (y) = 0.99818 0.33875 Poissons Ratio (z) = 0.00030 0.00030 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00006 -0.00004 0.00005 1.48767 -0.00010 -0.00001 y 0.00004 -0.00007 -0.00005 -0.00011 1.48767 0.00001 z -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.19213 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.03083 0.03067 0.00011 29.06367 -0.00529 0.00010 y -0.02136 0.02152 -0.00011 -0.00548 29.06367 -0.00010 z -0.00000 -0.00004 -0.00001 -0.00033 0.00030 0.86823 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.78176 0.00000 -0.00000 y 0.00000 1.78176 0.00000 z -0.00000 0.00000 1.19905 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.09501 2 = 1.33483 3 = 1.33483 ------------------------------------------------------------------------------- Time to end of optimisation = 0.0648 seconds Peak dynamic memory used = 0.86 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0080 Calculation of real space energy and derivatives 0.0416 Calculation of three-body energy and derivatives 0.0003 Calculation of four-body energy and derivatives 0.0015 Calculation of molecules and connectivity 0.0002 -------------------------------------------------------------------------------- Total CPU time 0.0648 -------------------------------------------------------------------------------- Job Finished at 15:11.52 21st December 2016 ******************************************* gulp < ./example11.gin | tee ./example11.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * distance - calculate distances * ******************************************************************************** * Sodium ion migration in quartz : uses the translate option * * to perform 2-D optimisation for sodium at intervals along * * the channel within quartz structure * ******************************************************************************** Job Started at 15:11.52 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si2AlNaO6 Number of irreducible atoms/shells = 16 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 4.00000 1.000000 2 Si c 0.562283 * 0.553474 * 0.985986 * 4.00000 1.000000 3 Al c 0.445925 * 0.991213 * 0.348165 * 3.00000 1.000000 4 Na c 0.996987 * 0.272679 * 0.172946 1.00000 1.000000 5 O c 0.442025 * 0.289142 * 0.194695 * 0.86902 1.000000 6 O c 0.727571 * 0.131612 * 0.581260 * 0.86902 1.000000 7 O c 0.900494 * 0.614677 * 0.895918 * 0.86902 1.000000 8 O c 0.089785 * 0.698420 * 0.439177 * 0.86902 1.000000 9 O c 0.574325 * 0.846687 * 0.110388 * 0.86902 1.000000 10 O c 0.293304 * 0.427050 * 0.765705 * 0.86902 1.000000 11 O s 0.451160 * 0.296281 * 0.182836 * -2.86902 1.000000 12 O s 0.741396 * 0.160744 * 0.575279 * -2.86902 1.000000 13 O s 0.874954 * 0.591869 * 0.883898 * -2.86902 1.000000 14 O s 0.104617 * 0.690857 * 0.457113 * -2.86902 1.000000 15 O s 0.569630 * 0.824747 * 0.110755 * -2.86902 1.000000 16 O s 0.289597 * 0.442377 * 0.777587 * -2.86902 1.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5775 1 1.5898 1 1.6266 1 1.6423 O shell 1 1.4774 1 1.4907 1 1.5812 1 1.6069 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5644 1 1.5945 1 1.6095 1 1.6525 O shell 1 1.4784 1 1.5292 1 1.5530 1 1.6223 -------------------------------------------------------------------------------- 3 Al core O core 1 1.6905 1 1.6914 1 1.7331 1 1.7393 O shell 1 1.6922 1 1.7347 1 1.7609 1 1.7844 -------------------------------------------------------------------------------- 4 Na core O core 1 2.1127 1 2.1511 1 2.3882 1 2.4679 1 2.4878 O shell 1 2.1771 1 2.1788 1 2.4036 1 2.4334 1 2.4766 1 2.4907 -------------------------------------------------------------------------------- 5 O core Na core 1 2.1511 Al core 1 1.6914 Si core 1 1.5945 O shell 1 0.0760 1 2.4244 -------------------------------------------------------------------------------- 6 O core Na core 1 2.4878 Al core 1 1.7393 Si core 1 1.5898 O shell 1 0.1282 -------------------------------------------------------------------------------- 7 O core Na core 1 2.4679 Si core 1 1.6095 1 1.6266 O shell 1 0.1359 -------------------------------------------------------------------------------- 8 O core Na core 1 2.3882 Al core 1 1.6905 Si core 1 1.5775 O shell 1 0.1371 1 2.4355 -------------------------------------------------------------------------------- 9 O core Na core 1 2.1127 Al core 1 1.7331 Si core 1 1.5644 O shell 1 0.0984 1 2.4900 -------------------------------------------------------------------------------- 10 O core Si core 1 1.6423 1 1.6525 O shell 1 0.1073 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.1771 Al core 1 1.7347 Si core 1 1.5292 O core 1 0.0760 1 2.4900 O shell 1 2.3926 1 2.4566 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.4334 Al core 1 1.7609 Si core 1 1.4907 O core 1 0.1282 1 2.4355 O shell 1 2.3941 -------------------------------------------------------------------------------- 13 O shell Na core 1 2.4907 Si core 1 1.5530 1 1.5812 O core 1 0.1359 O shell 1 2.4566 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.4036 Al core 1 1.6922 Si core 1 1.4774 O core 1 0.1371 O shell 1 2.3941 -------------------------------------------------------------------------------- 15 O shell Na core 1 2.1788 Al core 1 1.7844 Si core 1 1.4784 O core 1 0.0984 1 2.4244 O shell 1 2.3926 1 2.4666 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.4766 Si core 1 1.6069 1 1.6223 O core 1 0.1073 O shell 1 2.4666 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Na Core 11 22.99 1.000000 0.970 0.000 2.300 Al Core 13 26.98 3.000000 1.350 0.000 2.050 Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Na c O s Buckingham 0.123E+04 0.307 0.00 0.00 0.000 10.000 Al c O s Buckingham 0.146E+04 0.299 0.00 0.00 0.000 10.000 Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.90 1.90 3.50 Al c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.90 1.90 3.50 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Repeat calculation for 11 points Translation vector : x = 0.000000 y = 0.000000 z = 1.000000 ################################################################################ # Output for point 0 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 109.56122625 eV Three-body potentials = 0.13828231 eV Monopole - monopole (real) = -91.76705573 eV Monopole - monopole (recip)= -358.91555867 eV Monopole - monopole (total)= -450.68261440 eV Dispersion (real+recip) = -8.93508294 eV -------------------------------------------------------------------------------- Total lattice energy = -349.91818878 eV -------------------------------------------------------------------------------- Total lattice energy = -33761.7562 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -349.918189 Gnorm: 0.000190 CPU: 0.017 **** Optimisation achieved **** Final energy = -349.91818878 eV Final Gnorm = 0.00019022 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 109.56122625 eV Three-body potentials = 0.13828231 eV Monopole - monopole (real) = -91.76705573 eV Monopole - monopole (recip)= -358.91555867 eV Monopole - monopole (total)= -450.68261440 eV Dispersion (real+recip) = -8.93508294 eV -------------------------------------------------------------------------------- Total lattice energy = -349.91818878 eV -------------------------------------------------------------------------------- Total lattice energy = -33761.7562 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.562283 0.553474 0.985986 0.000000 3 Al c 0.445925 0.991213 0.348165 0.000000 4 Na c 0.996987 0.272679 0.172946 0.000000 5 O c 0.442025 0.289142 0.194695 0.000000 6 O c 0.727571 0.131612 0.581260 0.000000 7 O c 0.900494 0.614677 0.895918 0.000000 8 O c 0.089785 0.698420 0.439177 0.000000 9 O c 0.574325 0.846687 0.110388 0.000000 10 O c 0.293304 0.427050 0.765705 0.000000 11 O s 0.451160 0.296281 0.182836 0.000000 12 O s 0.741396 0.160744 0.575279 0.000000 13 O s 0.874954 0.591869 0.883898 0.000000 14 O s 0.104617 0.690857 0.457113 0.000000 15 O s 0.569630 0.824747 0.110755 0.000000 16 O s 0.289597 0.442377 0.777587 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c 0.000346 -0.001002 0.001243 0.000000 3 Al c -0.002940 0.002587 -0.000430 0.000000 4 Na c -0.000024 -0.000025 0.000000 0.000000 5 O c 0.001510 -0.002721 0.000543 0.000000 6 O c 0.000013 0.000483 0.000896 0.000000 7 O c -0.000559 0.000513 0.000099 0.000000 8 O c 0.000353 0.000599 -0.001583 0.000000 9 O c 0.000188 0.000815 0.001485 0.000000 10 O c -0.000298 -0.000236 0.001261 0.000000 11 O s -0.001070 0.001774 0.001106 0.000000 12 O s 0.000730 -0.000876 -0.000306 0.000000 13 O s 0.000360 0.000133 -0.001095 0.000000 14 O s 0.000092 -0.000592 0.001900 0.000000 15 O s 0.001293 -0.001813 -0.002888 0.000000 16 O s 0.000569 0.000100 -0.002602 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.002940 0.002721 0.002888 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5775 1 1.5898 1 1.6266 1 1.6423 O shell 1 1.4774 1 1.4907 1 1.5812 1 1.6069 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5644 1 1.5945 1 1.6095 1 1.6525 O shell 1 1.4784 1 1.5292 1 1.5530 1 1.6223 -------------------------------------------------------------------------------- 3 Al core O core 1 1.6905 1 1.6914 1 1.7331 1 1.7393 O shell 1 1.6922 1 1.7347 1 1.7609 1 1.7844 -------------------------------------------------------------------------------- 4 Na core O core 1 2.1127 1 2.1511 1 2.3882 1 2.4679 1 2.4878 O shell 1 2.1771 1 2.1788 1 2.4036 1 2.4334 1 2.4766 1 2.4907 -------------------------------------------------------------------------------- 5 O core Na core 1 2.1511 Al core 1 1.6914 Si core 1 1.5945 O shell 1 0.0760 1 2.4244 -------------------------------------------------------------------------------- 6 O core Na core 1 2.4878 Al core 1 1.7393 Si core 1 1.5898 O shell 1 0.1282 -------------------------------------------------------------------------------- 7 O core Na core 1 2.4679 Si core 1 1.6095 1 1.6266 O shell 1 0.1359 -------------------------------------------------------------------------------- 8 O core Na core 1 2.3882 Al core 1 1.6905 Si core 1 1.5775 O shell 1 0.1371 1 2.4355 -------------------------------------------------------------------------------- 9 O core Na core 1 2.1127 Al core 1 1.7331 Si core 1 1.5644 O shell 1 0.0984 1 2.4900 -------------------------------------------------------------------------------- 10 O core Si core 1 1.6423 1 1.6525 O shell 1 0.1073 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.1771 Al core 1 1.7347 Si core 1 1.5292 O core 1 0.0760 1 2.4900 O shell 1 2.3926 1 2.4566 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.4334 Al core 1 1.7609 Si core 1 1.4907 O core 1 0.1282 1 2.4355 O shell 1 2.3941 -------------------------------------------------------------------------------- 13 O shell Na core 1 2.4907 Si core 1 1.5530 1 1.5812 O core 1 0.1359 O shell 1 2.4566 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.4036 Al core 1 1.6922 Si core 1 1.4774 O core 1 0.1371 O shell 1 2.3941 -------------------------------------------------------------------------------- 15 O shell Na core 1 2.1788 Al core 1 1.7844 Si core 1 1.4784 O core 1 0.0984 1 2.4244 O shell 1 2.3926 1 2.4666 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.4766 Si core 1 1.6069 1 1.6223 O core 1 0.1073 O shell 1 2.4666 -------------------------------------------------------------------------------- Time to end of optimisation = 0.0209 seconds ################################################################################ # Output for point 1 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 110.84455534 eV Three-body potentials = 0.13828231 eV Monopole - monopole (real) = -91.68982305 eV Monopole - monopole (recip)= -358.84312999 eV Monopole - monopole (total)= -450.53295304 eV Dispersion (real+recip) = -8.93508294 eV -------------------------------------------------------------------------------- Total lattice energy = -348.48519834 eV -------------------------------------------------------------------------------- Total lattice energy = -33623.4946 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -348.485198 Gnorm: 0.687658 CPU: 0.028 ** Hessian calculated ** Cycle: 1 Energy: -349.369817 Gnorm: 0.276513 CPU: 0.039 Cycle: 2 Energy: -349.481771 Gnorm: 0.105449 CPU: 0.050 Cycle: 3 Energy: -349.507484 Gnorm: 0.056482 CPU: 0.061 ** Hessian has required structure Cycle: 4 Energy: -349.508345 Gnorm: 0.044360 CPU: 0.071 ** Hessian has required structure Cycle: 5 Energy: -349.509824 Gnorm: 0.058426 CPU: 0.081 ** Hessian has required structure Cycle: 6 Energy: -349.511149 Gnorm: 0.044835 CPU: 0.090 ** Hessian has required structure Cycle: 7 Energy: -349.511850 Gnorm: 0.034518 CPU: 0.099 ** Hessian has required structure Cycle: 8 Energy: -349.512242 Gnorm: 0.041438 CPU: 0.107 ** Hessian has required structure Cycle: 9 Energy: -349.513213 Gnorm: 0.039727 CPU: 0.116 ** Hessian has required structure Cycle: 10 Energy: -349.514632 Gnorm: 0.059102 CPU: 0.124 ** Hessian has wrong structure ** Imaginary eigenvectors = 1 Cycle: 11 Energy: -349.520665 Gnorm: 0.059126 CPU: 0.151 ** Hessian has wrong structure ** Imaginary eigenvectors = 1 ** Hessian has wrong structure ** Imaginary eigenvectors = 1 Cycle: 12 Energy: -349.526181 Gnorm: 0.063040 CPU: 0.176 ** Hessian has required structure ** Hessian has required structure Cycle: 13 Energy: -349.555793 Gnorm: 0.092342 CPU: 0.185 ** Hessian has required structure Cycle: 14 Energy: -349.575002 Gnorm: 0.108577 CPU: 0.191 ** Hessian has required structure Cycle: 15 Energy: -349.602602 Gnorm: 0.094944 CPU: 0.198 ** Hessian has required structure Cycle: 16 Energy: -349.628053 Gnorm: 0.069779 CPU: 0.205 ** Hessian has required structure Cycle: 17 Energy: -349.631885 Gnorm: 0.024430 CPU: 0.220 ** Hessian has required structure Cycle: 18 Energy: -349.632863 Gnorm: 0.018828 CPU: 0.233 ** Hessian has required structure Cycle: 19 Energy: -349.633165 Gnorm: 0.004666 CPU: 0.248 ** Hessian has required structure Cycle: 20 Energy: -349.633194 Gnorm: 0.001619 CPU: 0.260 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.63319721 eV Final Gnorm = 0.00039094 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 109.48184040 eV Three-body potentials = 0.10933788 eV Monopole - monopole (real) = -91.43734470 eV Monopole - monopole (recip)= -358.96784265 eV Monopole - monopole (total)= -450.40518735 eV Dispersion (real+recip) = -8.81918814 eV -------------------------------------------------------------------------------- Total lattice energy = -349.63319721 eV -------------------------------------------------------------------------------- Total lattice energy = -33734.2589 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.532290 0.542278 0.974983 0.000000 3 Al c 0.479091 0.009212 0.327045 0.000000 4 Na c 0.986878 0.011121 0.272946 0.000000 5 O c 0.465192 0.332285 0.217182 0.000000 6 O c 0.742676 0.135183 0.563588 0.000000 7 O c 0.872126 0.612499 0.875114 0.000000 8 O c 0.137382 0.708770 0.443247 0.000000 9 O c 0.564441 0.867079 0.063518 0.000000 10 O c 0.255943 0.379610 0.774521 0.000000 11 O s 0.467421 0.330830 0.198936 0.000000 12 O s 0.755036 0.162461 0.556171 0.000000 13 O s 0.851051 0.590799 0.864589 0.000000 14 O s 0.143494 0.705028 0.458473 0.000000 15 O s 0.560151 0.842742 0.072934 0.000000 16 O s 0.260997 0.406070 0.785541 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.000786 0.000257 0.004763 0.000000 3 Al c -0.001760 0.000774 -0.005955 0.000000 4 Na c -0.000100 0.000688 0.000000 0.000000 5 O c 0.001795 -0.002732 -0.002393 0.000000 6 O c 0.002924 -0.000753 0.005644 0.000000 7 O c -0.002906 0.001386 0.004739 0.000000 8 O c -0.000405 -0.000197 0.000694 0.000000 9 O c -0.003411 0.002944 0.004368 0.000000 10 O c 0.000701 -0.000108 -0.000968 0.000000 11 O s -0.001318 0.000130 0.002450 0.000000 12 O s 0.000455 -0.000847 -0.002711 0.000000 13 O s 0.003638 -0.000653 -0.005977 0.000000 14 O s 0.001300 -0.002177 0.001391 0.000000 15 O s 0.000252 0.002276 -0.003618 0.000000 16 O s -0.002136 0.001765 -0.001175 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.003638 0.002944 0.005977 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5857 1 1.5871 1 1.6167 1 1.6308 O shell 1 1.5017 1 1.5160 1 1.5764 1 1.5948 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5963 1 1.5969 1 1.6039 1 1.6198 O shell 1 1.5092 1 1.5220 1 1.5435 1 1.5792 -------------------------------------------------------------------------------- 3 Al core Na core 1 2.4414 O core 1 1.7015 1 1.7075 2 1.7283 O shell 1 1.7087 1 1.7305 1 1.7440 1 1.7528 -------------------------------------------------------------------------------- 4 Na core Al core 1 2.4414 O core 1 2.0971 1 2.1503 1 2.1685 1 2.2390 O shell 1 2.1204 1 2.1253 1 2.2405 1 2.2459 -------------------------------------------------------------------------------- 5 O core Na core 1 2.0971 Al core 1 1.7283 Si core 1 1.5963 O shell 1 0.0999 1 2.4391 -------------------------------------------------------------------------------- 6 O core Na core 1 2.2390 Al core 1 1.7015 Si core 1 1.5871 O core 1 2.4651 O shell 1 0.1230 -------------------------------------------------------------------------------- 7 O core Si core 1 1.6167 1 1.6198 O shell 1 0.1196 1 2.4868 -------------------------------------------------------------------------------- 8 O core Na core 1 2.1685 Al core 1 1.7075 Si core 1 1.5857 O shell 1 0.0926 1 2.4632 -------------------------------------------------------------------------------- 9 O core Na core 1 2.1503 Al core 1 1.7283 Si core 1 1.5969 O shell 1 0.1217 1 2.4975 -------------------------------------------------------------------------------- 10 O core Si core 1 1.6039 1 1.6308 O core 1 2.4651 O shell 1 0.1336 1 2.4425 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.1204 Al core 1 1.7528 Si core 1 1.5220 O core 1 0.0999 1 2.4868 O shell 1 2.4197 1 2.4589 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.2459 Al core 1 1.7087 Si core 1 1.5017 O core 1 0.1230 1 2.4425 1 2.4632 O shell 1 2.4379 1 2.4855 -------------------------------------------------------------------------------- 13 O shell Si core 1 1.5764 1 1.5792 O core 1 0.1196 O shell 1 2.4589 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.2405 Al core 1 1.7305 Si core 1 1.5160 O core 1 0.0926 O shell 1 2.4379 -------------------------------------------------------------------------------- 15 O shell Na core 1 2.1253 Al core 1 1.7440 Si core 1 1.5092 O core 1 0.1217 1 2.4391 O shell 1 2.4197 1 2.4549 -------------------------------------------------------------------------------- 16 O shell Si core 1 1.5435 1 1.5948 O core 1 0.1336 1 2.4975 O shell 1 2.4549 1 2.4855 -------------------------------------------------------------------------------- Time to end of optimisation = 0.2770 seconds ################################################################################ # Output for point 2 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 110.42050526 eV Three-body potentials = 0.10933788 eV Monopole - monopole (real) = -91.76736720 eV Monopole - monopole (recip)= -358.94664624 eV Monopole - monopole (total)= -450.71401344 eV Dispersion (real+recip) = -8.81918814 eV -------------------------------------------------------------------------------- Total lattice energy = -349.00335844 eV -------------------------------------------------------------------------------- Total lattice energy = -33673.4891 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -349.003358 Gnorm: 0.684012 CPU: 0.284 ** Hessian calculated ** Cycle: 1 Energy: -349.564229 Gnorm: 0.202324 CPU: 0.296 ** Hessian calculated ** Cycle: 2 Energy: -349.630389 Gnorm: 0.015333 CPU: 0.310 ** Hessian has required structure Cycle: 3 Energy: -349.630454 Gnorm: 0.013986 CPU: 0.320 ** Hessian has required structure Cycle: 4 Energy: -349.630557 Gnorm: 0.010506 CPU: 0.328 ** Hessian has required structure Cycle: 5 Energy: -349.630585 Gnorm: 0.007290 CPU: 0.338 ** Hessian has required structure Cycle: 6 Energy: -349.630610 Gnorm: 0.006751 CPU: 0.346 ** Hessian has required structure Cycle: 7 Energy: -349.630631 Gnorm: 0.006546 CPU: 0.355 ** Hessian has required structure Cycle: 8 Energy: -349.630660 Gnorm: 0.006164 CPU: 0.363 ** Hessian has required structure Cycle: 9 Energy: -349.630673 Gnorm: 0.004859 CPU: 0.372 ** Hessian has required structure Cycle: 10 Energy: -349.630692 Gnorm: 0.006134 CPU: 0.379 ** Hessian has required structure Cycle: 11 Energy: -349.630709 Gnorm: 0.006038 CPU: 0.387 ** Hessian has required structure Cycle: 12 Energy: -349.630856 Gnorm: 0.000093 CPU: 0.396 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.63085565 eV Final Gnorm = 0.00000171 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 109.50045869 eV Three-body potentials = 0.10885917 eV Monopole - monopole (real) = -91.45687576 eV Monopole - monopole (recip)= -358.96605143 eV Monopole - monopole (total)= -450.42292718 eV Dispersion (real+recip) = -8.81724633 eV -------------------------------------------------------------------------------- Total lattice energy = -349.63085565 eV -------------------------------------------------------------------------------- Total lattice energy = -33734.0330 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.542232 0.542252 0.976520 0.000000 3 Al c 0.480322 0.000827 0.315003 0.000000 4 Na c 0.986623 0.999161 0.372946 0.000000 5 O c 0.438287 0.300713 0.199066 0.000000 6 O c 0.706528 0.143352 0.579141 0.000000 7 O c 0.886202 0.631367 0.866612 0.000000 8 O c 0.143147 0.676754 0.423821 0.000000 9 O c 0.620168 0.875649 0.079902 0.000000 10 O c 0.269774 0.399041 0.767907 0.000000 11 O s 0.448387 0.304672 0.183876 0.000000 12 O s 0.726753 0.167638 0.569600 0.000000 13 O s 0.864951 0.604830 0.855783 0.000000 14 O s 0.146766 0.678384 0.442280 0.000000 15 O s 0.604714 0.848206 0.087246 0.000000 16 O s 0.270264 0.420428 0.778189 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.000001 -0.000014 -0.000008 0.000000 3 Al c -0.000012 0.000035 0.000010 0.000000 4 Na c 0.000014 0.000004 0.000000 0.000000 5 O c 0.000005 -0.000019 -0.000022 0.000000 6 O c 0.000003 -0.000010 0.000002 0.000000 7 O c 0.000002 0.000008 -0.000004 0.000000 8 O c -0.000009 0.000001 -0.000010 0.000000 9 O c 0.000010 -0.000010 -0.000002 0.000000 10 O c 0.000014 0.000006 -0.000011 0.000000 11 O s -0.000003 0.000020 0.000001 0.000000 12 O s -0.000005 0.000014 -0.000001 0.000000 13 O s -0.000008 -0.000006 0.000020 0.000000 14 O s 0.000001 -0.000002 -0.000009 0.000000 15 O s 0.000001 -0.000012 0.000008 0.000000 16 O s -0.000002 -0.000011 0.000021 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000014 0.000035 0.000022 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5963 1 1.5970 1 1.6041 1 1.6198 O shell 1 1.5090 1 1.5212 1 1.5436 1 1.5795 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5848 1 1.5863 1 1.6181 1 1.6317 O shell 1 1.5007 1 1.5147 1 1.5794 1 1.5964 -------------------------------------------------------------------------------- 3 Al core Na core 1 2.4425 O core 1 1.6998 1 1.7066 1 1.7284 1 1.7291 O shell 1 1.7062 1 1.7296 1 1.7438 1 1.7534 -------------------------------------------------------------------------------- 4 Na core Al core 1 2.4425 O core 1 2.0969 1 2.1484 1 2.1721 1 2.2426 O shell 1 2.1181 1 2.1225 1 2.2455 1 2.2510 -------------------------------------------------------------------------------- 5 O core Na core 1 2.1721 Al core 1 1.7066 Si core 1 1.5848 O shell 1 0.0929 1 2.4645 -------------------------------------------------------------------------------- 6 O core Na core 1 2.1484 Al core 1 1.7284 Si core 1 1.5970 O shell 1 0.1222 1 2.4943 -------------------------------------------------------------------------------- 7 O core Si core 1 1.6041 1 1.6317 O core 1 2.4598 O shell 1 0.1331 1 2.4386 -------------------------------------------------------------------------------- 8 O core Na core 1 2.0969 Al core 1 1.7291 Si core 1 1.5963 O shell 1 0.1010 1 2.4392 -------------------------------------------------------------------------------- 9 O core Na core 1 2.2426 Al core 1 1.6998 Si core 1 1.5863 O core 1 2.4598 O shell 1 0.1237 -------------------------------------------------------------------------------- 10 O core Si core 1 1.6181 1 1.6198 O shell 1 0.1179 1 2.4859 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.2455 Al core 1 1.7296 Si core 1 1.5147 O core 1 0.0929 O shell 1 2.4386 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.1225 Al core 1 1.7438 Si core 1 1.5090 O core 1 0.1222 1 2.4392 O shell 1 2.4196 1 2.4521 -------------------------------------------------------------------------------- 13 O shell Si core 1 1.5436 1 1.5964 O core 1 0.1331 1 2.4943 O shell 1 2.4521 1 2.4824 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.1181 Al core 1 1.7534 Si core 1 1.5212 O core 1 0.1010 1 2.4859 O shell 1 2.4196 1 2.4583 -------------------------------------------------------------------------------- 15 O shell Na core 1 2.2510 Al core 1 1.7062 Si core 1 1.5007 O core 1 0.1237 1 2.4386 1 2.4645 O shell 1 2.4386 1 2.4824 -------------------------------------------------------------------------------- 16 O shell Si core 2 1.5795 O core 1 0.1179 O shell 1 2.4583 -------------------------------------------------------------------------------- Time to end of optimisation = 0.4054 seconds ################################################################################ # Output for point 3 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 110.15544493 eV Three-body potentials = 0.10885917 eV Monopole - monopole (real) = -91.61781391 eV Monopole - monopole (recip)= -358.90927114 eV Monopole - monopole (total)= -450.52708506 eV Dispersion (real+recip) = -8.81724633 eV -------------------------------------------------------------------------------- Total lattice energy = -349.08002729 eV -------------------------------------------------------------------------------- Total lattice energy = -33680.8865 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -349.080027 Gnorm: 0.730831 CPU: 0.409 ** Hessian calculated ** Cycle: 1 Energy: -349.472309 Gnorm: 0.103040 CPU: 0.415 Cycle: 2 Energy: -349.482256 Gnorm: 0.039305 CPU: 0.420 ** Hessian has wrong structure ** Imaginary eigenvectors = 1 Cycle: 3 Energy: -349.482572 Gnorm: 0.026301 CPU: 0.438 ** Hessian has wrong structure ** Imaginary eigenvectors = 1 Cycle: 4 Energy: -349.482425 Gnorm: 0.026506 CPU: 0.456 ** Hessian has required structure Cycle: 5 Energy: -349.490024 Gnorm: 0.017283 CPU: 0.465 ** Hessian has required structure Cycle: 6 Energy: -349.491982 Gnorm: 0.009032 CPU: 0.470 ** Hessian has required structure Cycle: 7 Energy: -349.492265 Gnorm: 0.004228 CPU: 0.477 ** Hessian has required structure Cycle: 8 Energy: -349.492364 Gnorm: 0.001585 CPU: 0.484 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.49236932 eV Final Gnorm = 0.00018752 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 110.65118273 eV Three-body potentials = 0.13606212 eV Monopole - monopole (real) = -92.40092584 eV Monopole - monopole (recip)= -358.92926865 eV Monopole - monopole (total)= -451.33019449 eV Dispersion (real+recip) = -8.94941969 eV -------------------------------------------------------------------------------- Total lattice energy = -349.49236932 eV -------------------------------------------------------------------------------- Total lattice energy = -33720.6712 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.554189 0.534612 0.989839 0.000000 3 Al c 0.495240 0.982940 0.315910 0.000000 4 Na c 0.037883 0.016152 0.472946 0.000000 5 O c 0.435074 0.259619 0.183256 0.000000 6 O c 0.695147 0.141382 0.591911 0.000000 7 O c 0.887790 0.647122 0.847494 0.000000 8 O c 0.149215 0.652226 0.413645 0.000000 9 O c 0.675725 0.862182 0.118836 0.000000 10 O c 0.273372 0.419975 0.787076 0.000000 11 O s 0.450853 0.270633 0.172245 0.000000 12 O s 0.717671 0.164336 0.581975 0.000000 13 O s 0.868856 0.616140 0.838883 0.000000 14 O s 0.152562 0.655714 0.435144 0.000000 15 O s 0.649137 0.833851 0.120573 0.000000 16 O s 0.272328 0.434866 0.793092 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.002186 -0.000280 -0.001658 0.000000 3 Al c 0.000270 0.000033 0.000509 0.000000 4 Na c 0.001198 -0.000388 0.000000 0.000000 5 O c -0.000272 -0.000350 0.000622 0.000000 6 O c 0.000191 -0.001513 -0.000929 0.000000 7 O c 0.001204 0.000982 0.001252 0.000000 8 O c 0.000689 -0.001312 0.000114 0.000000 9 O c 0.000517 0.002052 0.000083 0.000000 10 O c 0.000645 -0.000894 -0.001346 0.000000 11 O s 0.000861 -0.000804 0.002350 0.000000 12 O s -0.001398 0.000734 0.000322 0.000000 13 O s 0.002356 -0.001340 -0.001795 0.000000 14 O s -0.002259 0.001470 -0.002951 0.000000 15 O s -0.000513 0.000224 0.001888 0.000000 16 O s -0.001016 0.000338 -0.000092 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.002356 0.002052 0.002951 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5869 1 1.6012 1 1.6067 1 1.6136 O shell 1 1.5099 1 1.5124 1 1.5143 1 1.5826 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5721 1 1.5727 1 1.6268 1 1.6369 O shell 1 1.4812 1 1.5016 1 1.6120 1 1.6161 -------------------------------------------------------------------------------- 3 Al core Na core 1 2.4833 O core 1 1.6736 1 1.6891 1 1.7416 1 1.7461 O shell 1 1.6669 1 1.7200 1 1.7563 1 1.7691 -------------------------------------------------------------------------------- 4 Na core Al core 1 2.4833 O core 1 2.1401 1 2.1602 1 2.3151 1 2.4220 1 2.4615 O shell 1 2.1204 1 2.1215 1 2.4059 1 2.4874 -------------------------------------------------------------------------------- 5 O core Na core 1 2.3151 Al core 1 1.6891 Si core 1 1.5721 O shell 1 0.0911 1 2.4935 -------------------------------------------------------------------------------- 6 O core Na core 1 2.1602 Al core 1 1.7416 Si core 1 1.6067 O shell 1 0.1240 1 2.4422 -------------------------------------------------------------------------------- 7 O core Si core 1 1.5869 1 1.6369 O core 1 2.3361 O shell 1 0.1409 1 2.3397 -------------------------------------------------------------------------------- 8 O core Na core 1 2.1401 Al core 1 1.7461 Si core 1 1.6012 O shell 1 0.1174 1 2.4476 -------------------------------------------------------------------------------- 9 O core Na core 1 2.4615 Al core 1 1.6736 Si core 1 1.5727 O core 1 2.3361 O shell 1 0.1355 1 2.4087 -------------------------------------------------------------------------------- 10 O core Na core 1 2.4220 Si core 1 1.6136 1 1.6268 O shell 1 0.0826 1 2.4502 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.4059 Al core 1 1.7200 Si core 1 1.5016 O core 1 0.0911 O shell 1 2.4479 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.1215 Al core 1 1.7563 Si core 1 1.5143 O core 1 0.1240 1 2.4476 O shell 1 2.4004 1 2.4226 -------------------------------------------------------------------------------- 13 O shell Si core 1 1.5099 1 1.6120 O core 1 0.1409 1 2.4087 1 2.4422 O shell 1 2.4004 1 2.4054 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.1204 Al core 1 1.7691 Si core 1 1.5124 O core 1 0.1174 1 2.4502 O shell 1 2.4226 1 2.4308 -------------------------------------------------------------------------------- 15 O shell Al core 1 1.6669 Si core 1 1.4812 O core 1 0.1355 1 2.3397 1 2.4935 O shell 1 2.4054 1 2.4479 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.4874 Si core 1 1.5826 1 1.6161 O core 1 0.0826 O shell 1 2.4308 -------------------------------------------------------------------------------- Time to end of optimisation = 0.4926 seconds ################################################################################ # Output for point 4 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 111.40189416 eV Three-body potentials = 0.13606212 eV Monopole - monopole (real) = -92.60406609 eV Monopole - monopole (recip)= -358.86545835 eV Monopole - monopole (total)= -451.46952444 eV Dispersion (real+recip) = -8.94941969 eV -------------------------------------------------------------------------------- Total lattice energy = -348.88098784 eV -------------------------------------------------------------------------------- Total lattice energy = -33661.6822 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -348.880988 Gnorm: 0.625305 CPU: 0.496 ** Hessian calculated ** Cycle: 1 Energy: -349.172979 Gnorm: 0.106147 CPU: 0.501 ** Hessian calculated ** Cycle: 2 Energy: -349.211251 Gnorm: 0.062144 CPU: 0.509 ** Hessian has required structure Cycle: 3 Energy: -349.212606 Gnorm: 0.055811 CPU: 0.516 ** Hessian has required structure Cycle: 4 Energy: -349.215368 Gnorm: 0.059155 CPU: 0.522 ** Hessian has required structure Cycle: 5 Energy: -349.217756 Gnorm: 0.078219 CPU: 0.538 ** Hessian has required structure Cycle: 6 Energy: -349.220039 Gnorm: 0.054119 CPU: 0.550 ** Hessian has required structure Cycle: 7 Energy: -349.221138 Gnorm: 0.051032 CPU: 0.564 ** Hessian has required structure Cycle: 8 Energy: -349.222084 Gnorm: 0.052562 CPU: 0.575 ** Hessian has required structure Cycle: 9 Energy: -349.222993 Gnorm: 0.062020 CPU: 0.587 ** Hessian has required structure Cycle: 10 Energy: -349.224229 Gnorm: 0.059024 CPU: 0.598 ** Hessian has required structure Cycle: 11 Energy: -349.224707 Gnorm: 0.048091 CPU: 0.609 ** Hessian has required structure Cycle: 12 Energy: -349.249866 Gnorm: 0.067038 CPU: 0.624 ** Hessian has required structure Cycle: 13 Energy: -349.264011 Gnorm: 0.140789 CPU: 0.638 ** Hessian has required structure Cycle: 14 Energy: -349.274596 Gnorm: 0.177662 CPU: 0.647 ** Hessian has required structure Cycle: 15 Energy: -349.286107 Gnorm: 0.186846 CPU: 0.657 ** Hessian has required structure Cycle: 16 Energy: -349.354439 Gnorm: 0.230944 CPU: 0.669 ** Hessian has required structure Cycle: 17 Energy: -349.424022 Gnorm: 0.221932 CPU: 0.680 ** Hessian has required structure Cycle: 18 Energy: -349.453703 Gnorm: 0.182136 CPU: 0.688 ** Hessian has required structure Cycle: 19 Energy: -349.481625 Gnorm: 0.080399 CPU: 0.697 ** Hessian has required structure Cycle: 20 Energy: -349.489406 Gnorm: 0.052342 CPU: 0.705 ** Hessian has required structure Cycle: 21 Energy: -349.492392 Gnorm: 0.028626 CPU: 0.713 ** Hessian has required structure Cycle: 22 Energy: -349.496174 Gnorm: 0.009636 CPU: 0.725 ** Hessian has required structure Cycle: 23 Energy: -349.496342 Gnorm: 0.001576 CPU: 0.734 ** Hessian has required structure Cycle: 24 Energy: -349.496365 Gnorm: 0.000275 CPU: 0.741 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.49636559 eV Final Gnorm = 0.00001602 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.06662960 eV Three-body potentials = 0.10482467 eV Monopole - monopole (real) = -94.51934436 eV Monopole - monopole (recip)= -358.82157874 eV Monopole - monopole (total)= -453.34092310 eV Dispersion (real+recip) = -9.32689676 eV -------------------------------------------------------------------------------- Total lattice energy = -349.49636559 eV -------------------------------------------------------------------------------- Total lattice energy = -33721.0567 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.546095 0.480492 0.999893 0.000000 3 Al c 0.554543 0.942492 0.310394 0.000000 4 Na c 0.217903 0.102593 0.572946 0.000000 5 O c 0.465796 0.146399 0.099454 0.000000 6 O c 0.764167 0.127722 0.568322 0.000000 7 O c 0.780181 0.601912 0.760527 0.000000 8 O c 0.208850 0.665776 0.443472 0.000000 9 O c 0.719442 0.740655 0.197631 0.000000 10 O c 0.215342 0.445003 0.890349 0.000000 11 O s 0.480748 0.171313 0.102240 0.000000 12 O s 0.778814 0.154649 0.562157 0.000000 13 O s 0.781661 0.576059 0.772661 0.000000 14 O s 0.206983 0.663247 0.462769 0.000000 15 O s 0.685817 0.723604 0.182018 0.000000 16 O s 0.225639 0.449217 0.877953 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.000187 -0.000143 0.000140 0.000000 3 Al c -0.000124 0.000074 -0.000006 0.000000 4 Na c -0.000088 0.000115 0.000000 0.000000 5 O c 0.000084 0.000033 0.000043 0.000000 6 O c 0.000054 0.000036 -0.000091 0.000000 7 O c 0.000178 0.000162 -0.000263 0.000000 8 O c 0.000008 0.000028 0.000108 0.000000 9 O c 0.000186 -0.000026 0.000046 0.000000 10 O c 0.000186 -0.000085 0.000127 0.000000 11 O s -0.000157 -0.000046 0.000067 0.000000 12 O s -0.000008 0.000050 0.000017 0.000000 13 O s 0.000092 -0.000138 -0.000060 0.000000 14 O s -0.000025 -0.000029 0.000041 0.000000 15 O s -0.000007 0.000090 0.000023 0.000000 16 O s -0.000128 -0.000042 -0.000167 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000187 0.000162 0.000263 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5671 1 1.5769 1 1.6020 1 1.6481 O shell 1 1.4812 1 1.4834 1 1.5263 1 1.6269 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5538 1 1.5791 1 1.6334 1 1.6553 O shell 1 1.4312 1 1.4934 1 1.5895 1 1.6422 -------------------------------------------------------------------------------- 3 Al core O core 1 1.6782 1 1.7020 1 1.7124 1 1.7156 O shell 1 1.6581 1 1.7337 1 1.7523 1 1.7708 -------------------------------------------------------------------------------- 4 Na core O core 1 2.2373 1 2.2944 1 2.4079 O shell 1 2.2146 1 2.2974 1 2.3576 -------------------------------------------------------------------------------- 5 O core Al core 1 1.7124 Si core 1 1.5791 O shell 1 0.1078 -------------------------------------------------------------------------------- 6 O core Na core 1 2.2944 Al core 1 1.7020 Si core 1 1.5769 O shell 1 0.1195 1 2.4277 -------------------------------------------------------------------------------- 7 O core Si core 1 1.6020 1 1.6334 O shell 1 0.1464 1 2.4429 1 2.4583 -------------------------------------------------------------------------------- 8 O core Na core 1 2.2373 Al core 1 1.7156 Si core 1 1.5671 O shell 1 0.1049 1 2.4248 -------------------------------------------------------------------------------- 9 O core Al core 1 1.6782 Si core 1 1.5538 O shell 1 0.1662 1 2.4878 -------------------------------------------------------------------------------- 10 O core Na core 1 2.4079 Si core 1 1.6481 1 1.6553 O shell 1 0.0802 -------------------------------------------------------------------------------- 11 O shell Al core 1 1.7523 Si core 1 1.4934 O core 1 0.1078 1 2.4878 O shell 1 2.4153 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.2974 Al core 1 1.7337 Si core 1 1.4834 O core 1 0.1195 1 2.4248 1 2.4429 O shell 1 2.3571 1 2.3885 -------------------------------------------------------------------------------- 13 O shell Si core 1 1.5263 1 1.5895 O core 1 0.1464 1 2.4277 O shell 1 2.3571 1 2.4470 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.2146 Al core 1 1.7708 Si core 1 1.4812 O core 1 0.1049 O shell 1 2.3885 -------------------------------------------------------------------------------- 15 O shell Al core 1 1.6581 Si core 1 1.4312 O core 1 0.1662 1 2.4583 O shell 1 2.4153 1 2.4470 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.3576 Si core 1 1.6269 1 1.6422 O core 1 0.0802 -------------------------------------------------------------------------------- Time to end of optimisation = 0.7488 seconds ################################################################################ # Output for point 5 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.88140862 eV Three-body potentials = 0.10482467 eV Monopole - monopole (real) = -94.64409198 eV Monopole - monopole (recip)= -358.75149675 eV Monopole - monopole (total)= -453.39558872 eV Dispersion (real+recip) = -9.32689676 eV -------------------------------------------------------------------------------- Total lattice energy = -348.73625220 eV -------------------------------------------------------------------------------- Total lattice energy = -33647.7174 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -348.736252 Gnorm: 0.765577 CPU: 0.752 ** Hessian calculated ** Cycle: 1 Energy: -349.349544 Gnorm: 0.174030 CPU: 0.759 ** Hessian calculated ** Cycle: 2 Energy: -349.411161 Gnorm: 0.021636 CPU: 0.768 ** Hessian has required structure Cycle: 3 Energy: -349.411301 Gnorm: 0.020246 CPU: 0.775 ** Hessian has required structure Cycle: 4 Energy: -349.411461 Gnorm: 0.016712 CPU: 0.781 ** Hessian has required structure Cycle: 5 Energy: -349.411541 Gnorm: 0.014266 CPU: 0.787 ** Hessian has required structure Cycle: 6 Energy: -349.411628 Gnorm: 0.012385 CPU: 0.793 ** Hessian has required structure Cycle: 7 Energy: -349.411690 Gnorm: 0.012232 CPU: 0.799 ** Hessian has required structure Cycle: 8 Energy: -349.411825 Gnorm: 0.013863 CPU: 0.805 ** Hessian has required structure Cycle: 9 Energy: -349.411886 Gnorm: 0.010585 CPU: 0.811 ** Hessian has required structure Cycle: 10 Energy: -349.411976 Gnorm: 0.013940 CPU: 0.817 ** Hessian has required structure Cycle: 11 Energy: -349.412087 Gnorm: 0.015014 CPU: 0.823 ** Hessian has required structure Cycle: 12 Energy: -349.414635 Gnorm: 0.007588 CPU: 0.830 ** Hessian has required structure Cycle: 13 Energy: -349.414753 Gnorm: 0.000739 CPU: 0.837 ** Hessian has required structure Cycle: 14 Energy: -349.414763 Gnorm: 0.000164 CPU: 0.842 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.41476259 eV Final Gnorm = 0.00000310 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.76985168 eV Three-body potentials = 0.09581854 eV Monopole - monopole (real) = -95.05763113 eV Monopole - monopole (recip)= -358.79357422 eV Monopole - monopole (total)= -453.85120535 eV Dispersion (real+recip) = -9.42922746 eV -------------------------------------------------------------------------------- Total lattice energy = -349.41476259 eV -------------------------------------------------------------------------------- Total lattice energy = -33713.1833 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.559615 0.536836 0.009661 0.000000 3 Al c 0.549368 0.981871 0.321135 0.000000 4 Na c 0.213199 0.074385 0.672946 0.000000 5 O c 0.466497 0.228448 0.159635 0.000000 6 O c 0.776126 0.119526 0.583152 0.000000 7 O c 0.759223 0.579079 0.758507 0.000000 8 O c 0.200785 0.681771 0.442090 0.000000 9 O c 0.747340 0.852393 0.148433 0.000000 10 O c 0.225969 0.492631 0.895191 0.000000 11 O s 0.482949 0.247444 0.153030 0.000000 12 O s 0.789481 0.151814 0.577082 0.000000 13 O s 0.765498 0.563765 0.773161 0.000000 14 O s 0.200249 0.679047 0.461637 0.000000 15 O s 0.708874 0.821357 0.142916 0.000000 16 O s 0.233226 0.492620 0.880970 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.000003 0.000013 -0.000065 0.000000 3 Al c -0.000010 0.000020 -0.000011 0.000000 4 Na c 0.000003 0.000007 0.000000 0.000000 5 O c -0.000005 -0.000007 -0.000007 0.000000 6 O c 0.000008 -0.000002 0.000002 0.000000 7 O c -0.000020 -0.000041 0.000037 0.000000 8 O c 0.000007 -0.000026 0.000021 0.000000 9 O c 0.000002 -0.000008 0.000034 0.000000 10 O c 0.000002 0.000020 -0.000011 0.000000 11 O s 0.000013 0.000030 -0.000003 0.000000 12 O s -0.000003 -0.000009 -0.000016 0.000000 13 O s -0.000001 0.000006 0.000033 0.000000 14 O s -0.000015 0.000005 -0.000018 0.000000 15 O s 0.000029 -0.000043 -0.000020 0.000000 16 O s 0.000007 -0.000016 0.000021 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000029 0.000043 0.000065 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5702 1 1.5856 1 1.6089 1 1.6251 O shell 1 1.4540 1 1.5004 1 1.5562 1 1.5916 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5455 1 1.5718 1 1.6266 1 1.6622 O shell 1 1.4095 1 1.4932 1 1.5945 1 1.6601 -------------------------------------------------------------------------------- 3 Al core O core 1 1.6860 1 1.7001 1 1.7183 1 1.7353 O shell 1 1.6685 1 1.7377 1 1.7499 1 1.7839 -------------------------------------------------------------------------------- 4 Na core O core 1 2.2731 1 2.3186 1 2.3546 1 2.3847 O shell 1 2.2273 1 2.3016 1 2.3543 1 2.4313 -------------------------------------------------------------------------------- 5 O core Al core 1 1.7001 Si core 1 1.5718 O shell 1 0.0948 -------------------------------------------------------------------------------- 6 O core Na core 1 2.3186 Al core 1 1.7183 Si core 1 1.5702 O core 1 2.4889 O shell 1 0.1420 1 2.4370 -------------------------------------------------------------------------------- 7 O core Na core 1 2.3847 Si core 1 1.6089 1 1.6266 O core 1 2.4889 O shell 1 0.1233 1 2.3887 1 2.4684 1 2.4907 -------------------------------------------------------------------------------- 8 O core Na core 1 2.2731 Al core 1 1.7353 Si core 1 1.5856 O shell 1 0.1064 1 2.4775 -------------------------------------------------------------------------------- 9 O core Al core 1 1.6860 Si core 1 1.5455 O shell 1 0.1762 -------------------------------------------------------------------------------- 10 O core Na core 1 2.3546 Si core 1 1.6251 1 1.6622 O shell 1 0.0848 1 2.4905 -------------------------------------------------------------------------------- 11 O shell Al core 1 1.7499 Si core 1 1.4932 O core 1 0.0948 O shell 1 2.4617 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.3543 Al core 1 1.7377 Si core 1 1.4540 O core 1 0.1420 1 2.3887 1 2.4775 O shell 1 2.3400 1 2.4389 -------------------------------------------------------------------------------- 13 O shell Na core 1 2.4313 Si core 1 1.5562 1 1.5945 O core 1 0.1233 1 2.4370 O shell 1 2.3400 1 2.4554 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.2273 Al core 1 1.7839 Si core 1 1.5004 O core 1 0.1064 O shell 1 2.4389 1 2.4808 -------------------------------------------------------------------------------- 15 O shell Al core 1 1.6685 Si core 1 1.4095 O core 1 0.1762 1 2.4684 1 2.4905 O shell 1 2.4554 1 2.4617 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.3016 Si core 1 1.5916 1 1.6601 O core 1 0.0848 1 2.4907 O shell 1 2.4808 -------------------------------------------------------------------------------- Time to end of optimisation = 0.8508 seconds ################################################################################ # Output for point 6 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 114.16820911 eV Three-body potentials = 0.09581854 eV Monopole - monopole (real) = -95.13271710 eV Monopole - monopole (recip)= -358.75574695 eV Monopole - monopole (total)= -453.88846404 eV Dispersion (real+recip) = -9.42922746 eV -------------------------------------------------------------------------------- Total lattice energy = -349.05366385 eV -------------------------------------------------------------------------------- Total lattice energy = -33678.3428 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -349.053664 Gnorm: 0.653749 CPU: 0.854 ** Hessian calculated ** Cycle: 1 Energy: -349.553744 Gnorm: 0.155679 CPU: 0.861 Cycle: 2 Energy: -349.589381 Gnorm: 0.044225 CPU: 0.868 ** Hessian has required structure Cycle: 3 Energy: -349.590122 Gnorm: 0.047127 CPU: 0.875 ** Hessian has required structure Cycle: 4 Energy: -349.591100 Gnorm: 0.044197 CPU: 0.881 ** Hessian has required structure Cycle: 5 Energy: -349.591647 Gnorm: 0.036150 CPU: 0.887 ** Hessian has required structure Cycle: 6 Energy: -349.592020 Gnorm: 0.028304 CPU: 0.892 ** Hessian has required structure Cycle: 7 Energy: -349.592398 Gnorm: 0.033038 CPU: 0.899 ** Hessian has required structure Cycle: 8 Energy: -349.592886 Gnorm: 0.036887 CPU: 0.904 ** Hessian has required structure Cycle: 9 Energy: -349.593263 Gnorm: 0.029099 CPU: 0.910 ** Hessian has required structure Cycle: 10 Energy: -349.593616 Gnorm: 0.028862 CPU: 0.916 ** Hessian has required structure Cycle: 11 Energy: -349.598757 Gnorm: 0.003974 CPU: 0.925 ** Hessian has required structure Cycle: 12 Energy: -349.598811 Gnorm: 0.000419 CPU: 0.931 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.59881174 eV Final Gnorm = 0.00003425 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.21239373 eV Three-body potentials = 0.12110192 eV Monopole - monopole (real) = -94.67530165 eV Monopole - monopole (recip)= -358.81331856 eV Monopole - monopole (total)= -453.48862021 eV Dispersion (real+recip) = -9.44368719 eV -------------------------------------------------------------------------------- Total lattice energy = -349.59881174 eV -------------------------------------------------------------------------------- Total lattice energy = -33730.9412 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.557968 0.564899 0.018626 0.000000 3 Al c 0.540924 0.009326 0.333866 0.000000 4 Na c 0.201274 0.044089 0.772946 0.000000 5 O c 0.469474 0.283676 0.202313 0.000000 6 O c 0.799106 0.120474 0.578741 0.000000 7 O c 0.740705 0.550970 0.774165 0.000000 8 O c 0.190931 0.715102 0.454877 0.000000 9 O c 0.728947 0.904329 0.121737 0.000000 10 O c 0.223110 0.507723 0.899449 0.000000 11 O s 0.484121 0.297148 0.189124 0.000000 12 O s 0.808443 0.155730 0.575329 0.000000 13 O s 0.748631 0.544860 0.788601 0.000000 14 O s 0.192240 0.708279 0.472595 0.000000 15 O s 0.694918 0.868391 0.121890 0.000000 16 O s 0.230595 0.507415 0.885119 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c 0.000077 -0.000462 -0.000740 0.000000 3 Al c -0.000350 0.000261 -0.000114 0.000000 4 Na c 0.000066 -0.000094 0.000000 0.000000 5 O c 0.000185 -0.000113 0.000042 0.000000 6 O c 0.000030 -0.000320 -0.000192 0.000000 7 O c 0.000085 -0.000174 0.000230 0.000000 8 O c -0.000028 0.000024 0.000001 0.000000 9 O c 0.000346 0.000211 0.000305 0.000000 10 O c 0.000077 0.000044 -0.000110 0.000000 11 O s 0.000047 0.000058 0.000030 0.000000 12 O s 0.000014 0.000352 0.000249 0.000000 13 O s -0.000493 -0.000065 0.000477 0.000000 14 O s -0.000005 0.000031 -0.000105 0.000000 15 O s -0.000013 -0.000119 -0.000045 0.000000 16 O s -0.000028 0.000076 0.000164 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000493 0.000462 0.000740 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5602 1 1.5892 1 1.6159 1 1.6266 O shell 1 1.4293 1 1.5070 1 1.5805 1 1.6026 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5485 1 1.5763 1 1.6185 1 1.6553 O shell 1 1.4091 1 1.4952 1 1.5896 1 1.6538 -------------------------------------------------------------------------------- 3 Al core O core 1 1.7066 1 1.7090 1 1.7228 1 1.7293 O shell 1 1.7001 1 1.7334 1 1.7568 1 1.7756 -------------------------------------------------------------------------------- 4 Na core O core 1 2.3296 1 2.3435 1 2.3477 1 2.4274 O shell 1 2.2904 1 2.2999 1 2.3490 1 2.4959 -------------------------------------------------------------------------------- 5 O core Al core 1 1.7090 Si core 1 1.5763 O shell 1 0.0994 -------------------------------------------------------------------------------- 6 O core Na core 1 2.4274 Al core 1 1.7228 Si core 1 1.5602 O shell 1 0.1566 1 2.4933 -------------------------------------------------------------------------------- 7 O core Na core 1 2.3477 Si core 1 1.6185 1 1.6266 O shell 1 0.0984 1 2.3846 1 2.4808 -------------------------------------------------------------------------------- 8 O core Na core 1 2.3435 Al core 1 1.7293 Si core 1 1.5892 O shell 1 0.1028 -------------------------------------------------------------------------------- 9 O core Al core 1 1.7066 Si core 1 1.5485 O shell 1 0.1721 -------------------------------------------------------------------------------- 10 O core Na core 1 2.3296 Si core 1 1.6159 1 1.6553 O shell 1 0.0861 1 2.4197 -------------------------------------------------------------------------------- 11 O shell Al core 1 1.7568 Si core 1 1.4952 O core 1 0.0994 O shell 1 2.4857 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.4959 Al core 1 1.7334 Si core 1 1.4293 O core 1 0.1566 1 2.3846 O shell 1 2.3740 1 2.4736 -------------------------------------------------------------------------------- 13 O shell Na core 1 2.3490 Si core 1 1.5896 1 1.6026 O core 1 0.0984 1 2.4933 O shell 1 2.3740 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.2999 Al core 1 1.7756 Si core 1 1.5070 O core 1 0.1028 O shell 1 2.4736 1 2.4841 -------------------------------------------------------------------------------- 15 O shell Al core 1 1.7001 Si core 1 1.4091 O core 1 0.1721 1 2.4197 O shell 1 2.4383 1 2.4857 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.2904 Si core 1 1.5805 1 1.6538 O core 1 0.0861 1 2.4808 O shell 1 2.4383 1 2.4841 -------------------------------------------------------------------------------- Time to end of optimisation = 0.9394 seconds ################################################################################ # Output for point 7 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.60438942 eV Three-body potentials = 0.12110192 eV Monopole - monopole (real) = -94.76519591 eV Monopole - monopole (recip)= -358.78497736 eV Monopole - monopole (total)= -453.55017327 eV Dispersion (real+recip) = -9.44368719 eV -------------------------------------------------------------------------------- Total lattice energy = -349.26836911 eV -------------------------------------------------------------------------------- Total lattice energy = -33699.0586 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -349.268369 Gnorm: 0.561817 CPU: 0.943 ** Hessian calculated ** Cycle: 1 Energy: -349.650477 Gnorm: 0.082390 CPU: 0.950 ** Hessian has required structure Cycle: 2 Energy: -349.652373 Gnorm: 0.056404 CPU: 0.956 ** Hessian has required structure Cycle: 3 Energy: -349.655007 Gnorm: 0.069802 CPU: 0.963 ** Hessian has required structure Cycle: 4 Energy: -349.656498 Gnorm: 0.052281 CPU: 0.968 ** Hessian has required structure Cycle: 5 Energy: -349.658454 Gnorm: 0.058676 CPU: 0.975 ** Hessian has required structure Cycle: 6 Energy: -349.659360 Gnorm: 0.041148 CPU: 0.980 ** Hessian has required structure Cycle: 7 Energy: -349.660371 Gnorm: 0.045085 CPU: 0.986 ** Hessian has required structure Cycle: 8 Energy: -349.660948 Gnorm: 0.038582 CPU: 0.992 ** Hessian has required structure Cycle: 9 Energy: -349.661896 Gnorm: 0.035283 CPU: 0.998 ** Hessian has required structure Cycle: 10 Energy: -349.662160 Gnorm: 0.024278 CPU: 1.004 ** Hessian has required structure Cycle: 11 Energy: -349.663705 Gnorm: 0.000473 CPU: 1.013 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.66370625 eV Final Gnorm = 0.00003322 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.02206816 eV Three-body potentials = 0.13357870 eV Monopole - monopole (real) = -94.55469653 eV Monopole - monopole (recip)= -358.82661106 eV Monopole - monopole (total)= -453.38130760 eV Dispersion (real+recip) = -9.43804552 eV -------------------------------------------------------------------------------- Total lattice energy = -349.66370625 eV -------------------------------------------------------------------------------- Total lattice energy = -33737.2026 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.546953 0.569487 0.024088 0.000000 3 Al c 0.535884 0.021509 0.348989 0.000000 4 Na c 0.179201 0.008222 0.872946 0.000000 5 O c 0.474577 0.310791 0.228427 0.000000 6 O c 0.818412 0.124443 0.571877 0.000000 7 O c 0.729751 0.531870 0.789579 0.000000 8 O c 0.186671 0.739610 0.473026 0.000000 9 O c 0.700063 0.916037 0.113669 0.000000 10 O c 0.210284 0.495993 0.905876 0.000000 11 O s 0.485598 0.319795 0.211636 0.000000 12 O s 0.823152 0.160839 0.570361 0.000000 13 O s 0.737397 0.531178 0.803140 0.000000 14 O s 0.188684 0.728038 0.488115 0.000000 15 O s 0.671518 0.879990 0.116316 0.000000 16 O s 0.221233 0.499207 0.892323 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.000014 0.000152 -0.000030 0.000000 3 Al c 0.000007 -0.000083 -0.000127 0.000000 4 Na c -0.000096 0.000083 0.000000 0.000000 5 O c 0.000162 -0.000050 0.000039 0.000000 6 O c 0.000210 0.000799 0.000081 0.000000 7 O c -0.000089 0.000006 0.000018 0.000000 8 O c 0.000274 -0.000118 0.000310 0.000000 9 O c -0.000002 0.000050 0.000028 0.000000 10 O c 0.000128 0.000129 0.000040 0.000000 11 O s -0.000160 -0.000342 0.000163 0.000000 12 O s -0.000052 -0.000121 -0.000083 0.000000 13 O s 0.000288 -0.000059 -0.000395 0.000000 14 O s -0.000211 0.000009 0.000343 0.000000 15 O s -0.000092 0.000254 0.000305 0.000000 16 O s -0.000378 -0.000169 -0.000432 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000378 0.000799 0.000432 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5510 1 1.5790 1 1.6181 1 1.6490 O shell 1 1.4126 1 1.4961 1 1.5900 1 1.6448 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5557 1 1.5847 1 1.6171 1 1.6368 O shell 1 1.4206 1 1.5017 1 1.5858 1 1.6237 -------------------------------------------------------------------------------- 3 Al core O core 1 1.7128 1 1.7138 1 1.7195 1 1.7220 O shell 1 1.7111 1 1.7246 1 1.7597 1 1.7675 -------------------------------------------------------------------------------- 4 Na core O core 1 2.3221 1 2.3315 1 2.4195 O shell 1 2.2942 1 2.3191 1 2.3790 -------------------------------------------------------------------------------- 5 O core Na core 1 2.4195 Al core 1 1.7220 Si core 1 1.5847 O shell 1 0.1036 -------------------------------------------------------------------------------- 6 O core Al core 1 1.7128 Si core 1 1.5510 O shell 1 0.1686 -------------------------------------------------------------------------------- 7 O core Na core 1 2.3221 Si core 1 1.6171 1 1.6490 O shell 1 0.0832 1 2.4037 1 2.4858 -------------------------------------------------------------------------------- 8 O core Al core 1 1.7138 Si core 1 1.5790 O shell 1 0.1027 -------------------------------------------------------------------------------- 9 O core Al core 1 1.7195 Si core 1 1.5557 O shell 1 0.1625 -------------------------------------------------------------------------------- 10 O core Na core 1 2.3315 Si core 1 1.6181 1 1.6368 O shell 1 0.0875 1 2.3910 1 2.4783 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.3790 Al core 1 1.7675 Si core 1 1.5017 O core 1 0.1036 O shell 1 2.4829 1 2.4905 -------------------------------------------------------------------------------- 12 O shell Al core 1 1.7111 Si core 1 1.4126 O core 1 0.1686 1 2.4037 O shell 1 2.4169 1 2.4876 -------------------------------------------------------------------------------- 13 O shell Na core 1 2.2942 Si core 1 1.5858 1 1.6448 O core 1 0.0832 1 2.4783 O shell 1 2.4169 1 2.4905 -------------------------------------------------------------------------------- 14 O shell Al core 1 1.7597 Si core 1 1.4961 O core 1 0.1027 O shell 1 2.4876 1 2.4992 -------------------------------------------------------------------------------- 15 O shell Al core 1 1.7246 Si core 1 1.4206 O core 1 0.1625 1 2.3910 O shell 1 2.3927 1 2.4829 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.3191 Si core 1 1.5900 1 1.6237 O core 1 0.0875 1 2.4858 O shell 1 2.3927 1 2.4992 -------------------------------------------------------------------------------- Time to end of optimisation = 1.0203 seconds ################################################################################ # Output for point 8 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.88565575 eV Three-body potentials = 0.13357870 eV Monopole - monopole (real) = -94.74180796 eV Monopole - monopole (recip)= -358.79141380 eV Monopole - monopole (total)= -453.53322176 eV Dispersion (real+recip) = -9.43804552 eV -------------------------------------------------------------------------------- Total lattice energy = -348.95203282 eV -------------------------------------------------------------------------------- Total lattice energy = -33668.5369 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -348.952033 Gnorm: 0.652697 CPU: 1.024 ** Hessian calculated ** Cycle: 1 Energy: -349.439651 Gnorm: 0.102813 CPU: 1.031 Cycle: 2 Energy: -349.456166 Gnorm: 0.049395 CPU: 1.037 ** Hessian has required structure Cycle: 3 Energy: -349.456938 Gnorm: 0.036422 CPU: 1.043 ** Hessian has required structure Cycle: 4 Energy: -349.457741 Gnorm: 0.035522 CPU: 1.049 ** Hessian has required structure Cycle: 5 Energy: -349.458682 Gnorm: 0.047257 CPU: 1.055 ** Hessian has required structure Cycle: 6 Energy: -349.459754 Gnorm: 0.043308 CPU: 1.060 ** Hessian has required structure Cycle: 7 Energy: -349.460306 Gnorm: 0.028785 CPU: 1.067 ** Hessian has required structure Cycle: 8 Energy: -349.460781 Gnorm: 0.028112 CPU: 1.072 ** Hessian has required structure Cycle: 9 Energy: -349.461080 Gnorm: 0.026664 CPU: 1.079 ** Hessian has required structure Cycle: 10 Energy: -349.461302 Gnorm: 0.029022 CPU: 1.084 ** Hessian has required structure Cycle: 11 Energy: -349.465974 Gnorm: 0.008701 CPU: 1.094 ** Hessian has required structure Cycle: 12 Energy: -349.466107 Gnorm: 0.000926 CPU: 1.099 ** Hessian has required structure Cycle: 13 Energy: -349.466118 Gnorm: 0.000198 CPU: 1.105 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.46611789 eV Final Gnorm = 0.00001641 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.53442095 eV Three-body potentials = 0.10575374 eV Monopole - monopole (real) = -94.87722370 eV Monopole - monopole (recip)= -358.80636916 eV Monopole - monopole (total)= -453.68359286 eV Dispersion (real+recip) = -9.42269971 eV -------------------------------------------------------------------------------- Total lattice energy = -349.46611789 eV -------------------------------------------------------------------------------- Total lattice energy = -33718.1383 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.523625 0.552462 0.018254 0.000000 3 Al c 0.540551 0.024836 0.357098 0.000000 4 Na c 0.138037 0.956341 0.972946 0.000000 5 O c 0.490854 0.325879 0.239975 0.000000 6 O c 0.849920 0.137186 0.549946 0.000000 7 O c 0.718126 0.518348 0.789650 0.000000 8 O c 0.198823 0.761252 0.496491 0.000000 9 O c 0.657315 0.901981 0.100994 0.000000 10 O c 0.178424 0.454097 0.915029 0.000000 11 O s 0.495506 0.329914 0.220673 0.000000 12 O s 0.847241 0.171628 0.551842 0.000000 13 O s 0.725304 0.519004 0.803290 0.000000 14 O s 0.199115 0.745253 0.507085 0.000000 15 O s 0.635411 0.868167 0.106346 0.000000 16 O s 0.196543 0.465162 0.901220 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c 0.000020 -0.000049 -0.000046 0.000000 3 Al c 0.000157 -0.000031 0.000184 0.000000 4 Na c -0.000051 -0.000086 0.000000 0.000000 5 O c -0.000077 0.000163 -0.000064 0.000000 6 O c -0.000101 0.000156 0.000010 0.000000 7 O c 0.000060 0.000027 -0.000035 0.000000 8 O c -0.000108 0.000046 -0.000096 0.000000 9 O c 0.000013 -0.000113 -0.000000 0.000000 10 O c -0.000158 0.000090 -0.000048 0.000000 11 O s 0.000070 -0.000017 0.000030 0.000000 12 O s -0.000097 -0.000128 -0.000164 0.000000 13 O s -0.000061 0.000038 0.000005 0.000000 14 O s 0.000174 -0.000082 0.000021 0.000000 15 O s -0.000122 0.000115 0.000111 0.000000 16 O s 0.000263 -0.000130 0.000266 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000263 0.000163 0.000266 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5456 1 1.5711 1 1.6241 1 1.6624 O shell 1 1.4069 1 1.4912 1 1.5987 1 1.6636 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5665 1 1.5886 1 1.6135 1 1.6217 O shell 1 1.4435 1 1.5040 1 1.5744 1 1.5885 -------------------------------------------------------------------------------- 3 Al core O core 1 1.6924 1 1.7003 1 1.7198 1 1.7352 O shell 1 1.6774 1 1.7341 1 1.7481 1 1.7813 -------------------------------------------------------------------------------- 4 Na core O core 1 2.2892 1 2.3308 1 2.3455 1 2.3741 O shell 1 2.2418 1 2.2838 1 2.3958 1 2.4016 -------------------------------------------------------------------------------- 5 O core Na core 1 2.2892 Al core 1 1.7352 Si core 1 1.5886 O shell 1 0.1065 1 2.4973 -------------------------------------------------------------------------------- 6 O core Al core 1 1.6924 Si core 1 1.5456 O shell 1 0.1765 -------------------------------------------------------------------------------- 7 O core Na core 1 2.3308 Si core 1 1.6217 1 1.6624 O shell 1 0.0811 1 2.4578 -------------------------------------------------------------------------------- 8 O core Al core 1 1.7003 Si core 1 1.5711 O shell 1 0.0979 -------------------------------------------------------------------------------- 9 O core Na core 1 2.3455 Al core 1 1.7198 Si core 1 1.5665 O core 1 2.4930 O shell 1 0.1488 1 2.4581 -------------------------------------------------------------------------------- 10 O core Na core 1 2.3741 Si core 1 1.6135 1 1.6241 O core 1 2.4930 O shell 1 0.1078 1 2.3843 1 2.4772 1 2.4845 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.2418 Al core 1 1.7813 Si core 1 1.5040 O core 1 0.1065 O shell 1 2.4564 1 2.4863 -------------------------------------------------------------------------------- 12 O shell Al core 1 1.6774 Si core 1 1.4069 O core 1 0.1765 1 2.4578 1 2.4845 O shell 1 2.4738 1 2.4742 1 2.4789 -------------------------------------------------------------------------------- 13 O shell Na core 1 2.2838 Si core 1 1.5885 1 1.6636 O core 1 0.0811 1 2.4772 O shell 1 2.4789 1 2.4863 -------------------------------------------------------------------------------- 14 O shell Al core 1 1.7481 Si core 1 1.4912 O core 1 0.0979 O shell 1 2.4742 -------------------------------------------------------------------------------- 15 O shell Na core 1 2.3958 Al core 1 1.7341 Si core 1 1.4435 O core 1 0.1488 1 2.3843 1 2.4973 O shell 1 2.3523 1 2.4564 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.4016 Si core 1 1.5744 1 1.5987 O core 1 0.1078 1 2.4581 O shell 1 2.3523 1 2.4738 -------------------------------------------------------------------------------- Time to end of optimisation = 1.1132 seconds ################################################################################ # Output for point 9 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 114.30901727 eV Three-body potentials = 0.10575374 eV Monopole - monopole (real) = -94.97010051 eV Monopole - monopole (recip)= -358.78334696 eV Monopole - monopole (total)= -453.75344747 eV Dispersion (real+recip) = -9.42269971 eV -------------------------------------------------------------------------------- Total lattice energy = -348.76137617 eV -------------------------------------------------------------------------------- Total lattice energy = -33650.1415 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -348.761376 Gnorm: 0.718756 CPU: 1.117 ** Hessian calculated ** Cycle: 1 Energy: -349.256029 Gnorm: 0.282185 CPU: 1.122 Cycle: 2 Energy: -349.401652 Gnorm: 0.127130 CPU: 1.127 Cycle: 3 Energy: -349.432046 Gnorm: 0.065810 CPU: 1.133 ** Hessian has required structure Cycle: 4 Energy: -349.433478 Gnorm: 0.058023 CPU: 1.139 ** Hessian has required structure Cycle: 5 Energy: -349.435293 Gnorm: 0.056720 CPU: 1.145 ** Hessian has required structure Cycle: 6 Energy: -349.436166 Gnorm: 0.047222 CPU: 1.151 ** Hessian has required structure Cycle: 7 Energy: -349.437136 Gnorm: 0.041355 CPU: 1.157 ** Hessian has required structure Cycle: 8 Energy: -349.437854 Gnorm: 0.032188 CPU: 1.163 ** Hessian has required structure Cycle: 9 Energy: -349.438323 Gnorm: 0.030642 CPU: 1.169 ** Hessian has required structure Cycle: 10 Energy: -349.438643 Gnorm: 0.027007 CPU: 1.174 ** Hessian has required structure Cycle: 11 Energy: -349.453621 Gnorm: 0.025937 CPU: 1.183 ** Hessian has required structure Cycle: 12 Energy: -349.456125 Gnorm: 0.020447 CPU: 1.188 ** Hessian has required structure Cycle: 13 Energy: -349.456820 Gnorm: 0.008197 CPU: 1.195 ** Hessian has required structure Cycle: 14 Energy: -349.457053 Gnorm: 0.002986 CPU: 1.201 ** Hessian has required structure Cycle: 15 Energy: -349.457067 Gnorm: 0.000610 CPU: 1.208 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.45706830 eV Final Gnorm = 0.00008959 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.22521175 eV Three-body potentials = 0.10018904 eV Monopole - monopole (real) = -94.62167693 eV Monopole - monopole (recip)= -358.80896508 eV Monopole - monopole (total)= -453.43064201 eV Dispersion (real+recip) = -9.35182709 eV -------------------------------------------------------------------------------- Total lattice energy = -349.45706830 eV -------------------------------------------------------------------------------- Total lattice energy = -33717.2652 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.474786 0.493039 0.998189 0.000000 3 Al c 0.546673 0.010887 0.354392 0.000000 4 Na c 0.062720 0.866671 0.072946 0.000000 5 O c 0.486289 0.295558 0.222730 0.000000 6 O c 0.907979 0.196999 0.478821 0.000000 7 O c 0.705028 0.506317 0.773311 0.000000 8 O c 0.248741 0.799456 0.559222 0.000000 9 O c 0.580474 0.835100 0.092949 0.000000 10 O c 0.119102 0.359916 0.909373 0.000000 11 O s 0.486343 0.297561 0.203413 0.000000 12 O s 0.892542 0.216815 0.492582 0.000000 13 O s 0.711333 0.502830 0.786699 0.000000 14 O s 0.239804 0.775447 0.557869 0.000000 15 O s 0.567415 0.807133 0.099226 0.000000 16 O s 0.145748 0.384211 0.896127 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.001200 0.000337 -0.000523 0.000000 3 Al c 0.000493 -0.000022 0.000376 0.000000 4 Na c 0.000300 0.000162 0.000000 0.000000 5 O c -0.000469 0.000193 0.000450 0.000000 6 O c -0.000390 -0.000986 0.000398 0.000000 7 O c -0.000006 0.000542 0.000026 0.000000 8 O c 0.000295 -0.000267 0.000917 0.000000 9 O c 0.000011 -0.000581 -0.000407 0.000000 10 O c 0.001560 -0.000913 -0.000044 0.000000 11 O s 0.000352 -0.000131 -0.000269 0.000000 12 O s -0.000713 0.001175 -0.000095 0.000000 13 O s -0.001165 -0.000597 -0.000218 0.000000 14 O s 0.000776 -0.000390 -0.000972 0.000000 15 O s -0.000205 0.000168 -0.000211 0.000000 16 O s -0.000127 0.000755 0.000362 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.001560 0.001175 0.000972 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5523 1 1.5787 1 1.6307 1 1.6555 O shell 1 1.4278 1 1.4952 1 1.5869 1 1.6445 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5728 1 1.5765 1 1.6034 1 1.6398 O shell 1 1.4785 1 1.4872 1 1.5300 1 1.6141 -------------------------------------------------------------------------------- 3 Al core O core 1 1.6787 1 1.7075 1 1.7113 1 1.7226 O shell 1 1.6588 1 1.7374 1 1.7546 1 1.7768 -------------------------------------------------------------------------------- 4 Na core O core 1 2.2460 1 2.2990 1 2.3954 1 2.4625 O shell 1 2.2154 1 2.3064 1 2.3424 -------------------------------------------------------------------------------- 5 O core Na core 1 2.2460 Al core 1 1.7226 Si core 1 1.5728 O shell 1 0.1049 1 2.4339 -------------------------------------------------------------------------------- 6 O core Al core 1 1.6787 Si core 1 1.5523 O shell 1 0.1678 1 2.4955 -------------------------------------------------------------------------------- 7 O core Na core 1 2.3954 Si core 1 1.6398 1 1.6555 O shell 1 0.0838 -------------------------------------------------------------------------------- 8 O core Al core 1 1.7113 Si core 1 1.5787 O shell 1 0.1036 -------------------------------------------------------------------------------- 9 O core Na core 1 2.2990 Al core 1 1.7075 Si core 1 1.5765 O shell 1 0.1239 1 2.4235 -------------------------------------------------------------------------------- 10 O core Na core 1 2.4625 Si core 1 1.6034 1 1.6307 O shell 1 0.1446 1 2.4283 1 2.4554 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.2154 Al core 1 1.7768 Si core 1 1.4872 O core 1 0.1049 O shell 1 2.3980 1 2.4902 -------------------------------------------------------------------------------- 12 O shell Al core 1 1.6588 Si core 1 1.4278 O core 1 0.1678 1 2.4554 O shell 1 2.4268 1 2.4417 -------------------------------------------------------------------------------- 13 O shell Na core 1 2.3424 Si core 1 1.6141 1 1.6445 O core 1 0.0838 O shell 1 2.4902 -------------------------------------------------------------------------------- 14 O shell Al core 1 1.7546 Si core 1 1.4952 O core 1 0.1036 O shell 1 2.4268 -------------------------------------------------------------------------------- 15 O shell Na core 1 2.3064 Al core 1 1.7374 Si core 1 1.4785 O core 1 0.1239 1 2.4283 1 2.4339 O shell 1 2.3481 1 2.3980 -------------------------------------------------------------------------------- 16 O shell Si core 1 1.5300 1 1.5869 O core 1 0.1446 1 2.4235 1 2.4955 O shell 1 2.3481 1 2.4417 -------------------------------------------------------------------------------- Time to end of optimisation = 1.2154 seconds ################################################################################ # Output for point 10 # ################################################################################ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 113.33484829 eV Three-body potentials = 0.10018904 eV Monopole - monopole (real) = -94.55667852 eV Monopole - monopole (recip)= -358.81102105 eV Monopole - monopole (total)= -453.36769957 eV Dispersion (real+recip) = -9.35182709 eV -------------------------------------------------------------------------------- Total lattice energy = -349.28448932 eV -------------------------------------------------------------------------------- Total lattice energy = -33700.6139 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 44 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.100000 Dumpfile to be written after every 2 cycles Start of bulk optimisation : Cycle: 0 Energy: -349.284489 Gnorm: 0.585712 CPU: 1.219 ** Hessian calculated ** Cycle: 1 Energy: -349.500299 Gnorm: 0.333842 CPU: 1.224 Cycle: 2 Energy: -349.544137 Gnorm: 0.170453 CPU: 1.230 Cycle: 3 Energy: -349.554930 Gnorm: 0.123764 CPU: 1.236 Cycle: 4 Energy: -349.561058 Gnorm: 0.097970 CPU: 1.241 ** Hessian has required structure Cycle: 5 Energy: -349.565346 Gnorm: 0.124043 CPU: 1.247 ** Hessian has required structure Cycle: 6 Energy: -349.573055 Gnorm: 0.120169 CPU: 1.253 ** Hessian has required structure Cycle: 7 Energy: -349.577976 Gnorm: 0.098477 CPU: 1.259 ** Hessian has required structure Cycle: 8 Energy: -349.580727 Gnorm: 0.124889 CPU: 1.265 ** Hessian has required structure Cycle: 9 Energy: -349.588386 Gnorm: 0.083511 CPU: 1.271 ** Hessian has required structure Cycle: 10 Energy: -349.589772 Gnorm: 0.089259 CPU: 1.276 ** Hessian has required structure Cycle: 11 Energy: -349.661621 Gnorm: 0.106115 CPU: 1.287 ** Hessian has required structure Cycle: 12 Energy: -349.682478 Gnorm: 0.182739 CPU: 1.293 ** Hessian has required structure Cycle: 13 Energy: -349.710214 Gnorm: 0.184375 CPU: 1.299 ** Hessian has required structure Cycle: 14 Energy: -349.755683 Gnorm: 0.225110 CPU: 1.306 ** Hessian has required structure Cycle: 15 Energy: -349.825274 Gnorm: 0.143872 CPU: 1.312 ** Hessian has required structure Cycle: 16 Energy: -349.842435 Gnorm: 0.146834 CPU: 1.318 ** Hessian has required structure Cycle: 17 Energy: -349.884059 Gnorm: 0.108296 CPU: 1.324 ** Hessian has required structure Cycle: 18 Energy: -349.908475 Gnorm: 0.087510 CPU: 1.331 ** Hessian has required structure Cycle: 19 Energy: -349.915927 Gnorm: 0.041756 CPU: 1.337 ** Hessian has required structure Cycle: 20 Energy: -349.917934 Gnorm: 0.015923 CPU: 1.344 ** Hessian has required structure Cycle: 21 Energy: -349.918189 Gnorm: 0.000061 CPU: 1.352 ** Hessian has required structure **** Optimisation achieved **** Final energy = -349.91818880 eV Final Gnorm = 0.00000089 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 109.56130635 eV Three-body potentials = 0.13828352 eV Monopole - monopole (real) = -91.76712661 eV Monopole - monopole (recip)= -358.91556739 eV Monopole - monopole (total)= -450.68269400 eV Dispersion (real+recip) = -8.93508467 eV -------------------------------------------------------------------------------- Total lattice energy = -349.91818880 eV -------------------------------------------------------------------------------- Total lattice energy = -33761.7562 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 0.000000 2 Si c 0.437717 0.382926 0.985985 0.000000 3 Al c 0.554073 0.945189 0.348164 0.000000 4 Na c 0.003013 0.663722 0.172946 0.000000 5 O c 0.425679 0.089715 0.110387 0.000000 6 O c 0.910215 0.237979 0.439178 0.000000 7 O c 0.706696 0.509349 0.765705 0.000000 8 O c 0.272429 0.804788 0.581259 0.000000 9 O c 0.557976 0.647258 0.194693 0.000000 10 O c 0.099507 0.321726 0.895920 0.000000 11 O s 0.430373 0.111654 0.110756 0.000000 12 O s 0.895383 0.245542 0.457114 0.000000 13 O s 0.710403 0.494022 0.777588 0.000000 14 O s 0.258604 0.775656 0.575278 0.000000 15 O s 0.548841 0.640120 0.182834 0.000000 16 O s 0.125047 0.344533 0.883900 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.914730 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.914730 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406570 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 113.097184 Angs**3 Density of cell = 2.968096 g/cm**3 Non-primitive cell volume = 113.097184 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.000001 0.000002 -0.000001 0.000000 3 Al c 0.000006 0.000002 0.000004 0.000000 4 Na c -0.000004 -0.000001 0.000000 0.000000 5 O c 0.000001 -0.000005 -0.000000 0.000000 6 O c -0.000016 0.000022 0.000006 0.000000 7 O c -0.000003 0.000008 0.000002 0.000000 8 O c -0.000003 -0.000001 0.000006 0.000000 9 O c 0.000001 0.000001 0.000004 0.000000 10 O c 0.000004 0.000002 -0.000002 0.000000 11 O s 0.000002 0.000007 -0.000000 0.000000 12 O s 0.000002 -0.000009 0.000001 0.000000 13 O s 0.000003 -0.000011 -0.000005 0.000000 14 O s 0.000003 -0.000002 0.000002 0.000000 15 O s 0.000003 -0.000007 -0.000001 0.000000 16 O s -0.000004 0.000000 -0.000010 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000016 0.000022 0.000010 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5775 1 1.5898 1 1.6266 1 1.6423 O shell 1 1.4774 1 1.4907 1 1.5812 1 1.6069 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5644 1 1.5945 1 1.6095 1 1.6525 O shell 1 1.4784 1 1.5292 1 1.5530 1 1.6223 -------------------------------------------------------------------------------- 3 Al core O core 1 1.6905 1 1.6914 1 1.7331 1 1.7393 O shell 1 1.6922 1 1.7347 1 1.7609 1 1.7843 -------------------------------------------------------------------------------- 4 Na core O core 1 2.1128 1 2.1511 1 2.3883 1 2.4679 1 2.4878 O shell 1 2.1771 1 2.1788 1 2.4036 1 2.4333 1 2.4766 1 2.4907 -------------------------------------------------------------------------------- 5 O core Na core 1 2.1128 Al core 1 1.7331 Si core 1 1.5644 O shell 1 0.0984 1 2.4900 -------------------------------------------------------------------------------- 6 O core Na core 1 2.3883 Al core 1 1.6905 Si core 1 1.5775 O shell 1 0.1371 1 2.4355 -------------------------------------------------------------------------------- 7 O core Si core 1 1.6423 1 1.6525 O shell 1 0.1073 -------------------------------------------------------------------------------- 8 O core Na core 1 2.4878 Al core 1 1.7393 Si core 1 1.5898 O shell 1 0.1282 -------------------------------------------------------------------------------- 9 O core Na core 1 2.1511 Al core 1 1.6914 Si core 1 1.5945 O shell 1 0.0760 1 2.4244 -------------------------------------------------------------------------------- 10 O core Na core 1 2.4679 Si core 1 1.6095 1 1.6266 O shell 1 0.1359 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.1788 Al core 1 1.7843 Si core 1 1.4784 O core 1 0.0984 1 2.4244 O shell 1 2.3926 1 2.4666 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.4036 Al core 1 1.6922 Si core 1 1.4774 O core 1 0.1371 O shell 1 2.3941 -------------------------------------------------------------------------------- 13 O shell Na core 1 2.4766 Si core 1 1.6069 1 1.6223 O core 1 0.1073 O shell 1 2.4666 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.4333 Al core 1 1.7609 Si core 1 1.4907 O core 1 0.1282 1 2.4355 O shell 1 2.3941 -------------------------------------------------------------------------------- 15 O shell Na core 1 2.1771 Al core 1 1.7347 Si core 1 1.5292 O core 1 0.0760 1 2.4900 O shell 1 2.3926 1 2.4566 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.4907 Si core 1 1.5530 1 1.5812 O core 1 0.1359 O shell 1 2.4566 -------------------------------------------------------------------------------- Time to end of optimisation = 1.3605 seconds Peak dynamic memory used = 0.56 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.3627 Calculation of real space energy and derivatives 0.8066 Calculation of three-body energy and derivatives 0.0647 Calculation of matrix inversion 0.0013 Global summation overhead 0.0011 -------------------------------------------------------------------------------- Total CPU time 1.3605 -------------------------------------------------------------------------------- Dump file written as example11.grs Job Finished at 15:11.54 21st December 2016 ******************************************* gulp < ./example12.gin | tee ./example12.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * ******************************************************************************** Job Started at 15:11.54 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 2 ******************************************************************************** * Input for Configuration = 1 : chabazite * ******************************************************************************** Formula = Si12O24 Number of irreducible atoms/shells = 9 Total number atoms/shells = 60 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 M Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 6.901286 3.984460 5.025094 -6.901286 3.984460 5.025094 0.000000 -7.968919 5.025094 Cell parameters (Angstroms/Degrees): a = 9.4210 alpha = 94.2000 b = 9.4210 beta = 94.2000 c = 9.4210 gamma = 94.2000 Initial cell volume = 829.077085 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.102192 * 0.331083 * 0.876169 * 4.00000 1.000000 2 O1 c 0.261344 * 0.738656 0.000000 0.86902 1.000000 3 O2 c 0.141729 * 0.858271 0.500000 0.86902 1.000000 4 O3 c 0.246729 * 0.246729 0.890290 * 0.86902 1.000000 5 O4 c 0.018968 * 0.018968 0.314454 * 0.86902 1.000000 6 O1 s 0.254283 * 0.745717 0.000000 -2.86902 1.000000 7 O2 s 0.135829 * 0.864171 0.500000 -2.86902 1.000000 8 O3 s 0.240510 * 0.240510 0.887279 * -2.86902 1.000000 9 O4 s 0.012617 * 0.012617 0.318045 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 4 x 4 y 2.00000 -1.0000 3 5 x 5 y 2.00000 -1.0000 4 8 x 8 y 2.00000 -1.0000 5 9 x 9 y 2.00000 -1.0000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 2 : quartz * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.213100 * 0.86902 1.000000 3 O s 0.431522 * 0.266445 * 0.204492 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 2.20 2.20 3.80 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : chabazite * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 382.05713877 eV Three-body potentials = 0.37924670 eV Monopole - monopole (real) = -1046.64550280 eV Monopole - monopole (recip)= -878.42670077 eV Monopole - monopole (total)= -1925.07220357 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -1542.63581809 eV Non-primitive unit cell = -4627.90745426 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -148840.7751 kJ/(mole unit cells) Non-primitive unit cell = -446522.3253 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 17 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -1542.635818 Gnorm: 4.026051 CPU: 0.015 ** Hessian calculated ** Cycle: 1 Energy: -1543.790174 Gnorm: 0.865351 CPU: 0.025 Cycle: 2 Energy: -1543.801013 Gnorm: 0.712149 CPU: 0.034 Cycle: 3 Energy: -1543.805071 Gnorm: 0.214961 CPU: 0.045 Cycle: 4 Energy: -1543.805258 Gnorm: 0.094421 CPU: 0.057 Cycle: 5 Energy: -1543.805283 Gnorm: 0.022215 CPU: 0.066 Cycle: 6 Energy: -1543.805284 Gnorm: 0.002212 CPU: 0.075 **** Optimisation achieved **** Final energy = -1543.80528441 eV Final Gnorm = 0.00014231 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 420.75621345 eV Three-body potentials = 0.18647177 eV Monopole - monopole (real) = -1063.17978948 eV Monopole - monopole (recip)= -901.56818016 eV Monopole - monopole (total)= -1964.74796964 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -1543.80528441 eV Non-primitive unit cell = -4631.41585324 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -148953.6107 kJ/(mole unit cells) Non-primitive unit cell = -446860.8322 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.106412 0.333416 0.878494 0.000000 2 O1 c 0.259468 0.740532 0.000000 0.000000 3 O2 c 0.150466 0.849534 0.500000 0.000000 4 O3 c 0.254372 0.254372 0.897416 0.000000 5 O4 c 0.027138 0.027138 0.323371 0.000000 6 O1 s 0.252238 0.747762 0.000000 0.000000 7 O2 s 0.142167 0.857833 0.500000 0.000000 8 O3 s 0.246451 0.246451 0.893024 0.000000 9 O4 s 0.019429 0.019429 0.325656 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 6.758987 3.902303 4.843738 -6.758987 3.902303 4.843738 0.000000 -7.804606 4.843738 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 9.185514 Angstrom dE/de1(xx) 0.000174 eV/strain b 9.185514 Angstrom dE/de2(yy) 0.000000 eV/strain c 9.185514 Angstrom dE/de3(zz) -0.000000 eV/strain alpha 94.754982 Degrees dE/de4(yz) 0.000000 eV/strain beta 94.754982 Degrees dE/de5(xz) 0.000000 eV/strain gamma 94.754982 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 766.539420 Angs**3 Density of cell = 1.562086 g/cm**3 Non-primitive lattice parameters : a = 13.517975 b = 13.517975 c = 14.531213 alpha= 90.000000 beta= 90.000000 gamma= 120.000000 Non-primitive cell volume = 2299.618260 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c -0.000231 -0.000529 -0.001969 0.000000 2 O1 c -0.000650 0.000000 0.000000 0.000000 3 O2 c -0.000120 0.000000 0.000000 0.000000 4 O3 c 0.000222 0.000000 0.000039 0.000000 5 O4 c -0.000392 0.000000 0.000036 0.000000 6 O1 s 0.000118 0.000000 0.000000 0.000000 7 O2 s 0.000616 0.000000 0.000000 0.000000 8 O3 s 0.000468 0.000000 -0.000217 0.000000 9 O4 s 0.000503 0.000000 0.000240 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000650 0.000529 0.001969 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Si x 3.5096 -0.0150 -0.4183 y -0.0187 2.9019 0.1046 z -0.3335 0.2825 3.2259 ------------------------------------------------------------------------------- 2 O1 x -1.0827 -0.0000 0.0000 y 0.0000 -1.1401 -0.2328 z 0.0000 -0.0553 -2.4738 ------------------------------------------------------------------------------- 3 O2 x -1.1187 0.0000 -0.0000 y 0.0000 -2.2177 0.9234 z -0.0000 1.0010 -1.6893 ------------------------------------------------------------------------------- 4 O3 x -2.7550 0.0000 0.0000 y -0.0000 -0.9795 -0.0477 z -0.0000 -0.0819 -1.1472 ------------------------------------------------------------------------------- 5 O4 x -2.3679 0.0000 -0.0000 y -0.0000 -1.1614 0.1416 z 0.0000 0.1279 -1.1415 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 121.3092 70.1316 63.8976 6.0976 -0.0000 -0.0000 2 70.1316 121.3092 63.8976 -6.0976 0.0000 0.0000 3 63.8976 63.8976 69.5857 0.0000 -0.0000 -0.0000 4 6.0976 -6.0976 0.0000 27.8599 0.0000 -0.0000 5 -0.0000 0.0000 -0.0000 0.0000 27.8599 6.0976 6 -0.0000 0.0000 -0.0000 -0.0000 6.0976 25.5888 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.017056 -0.003559 -0.012394 -0.004512 0.000000 0.000000 2 -0.003559 0.017056 -0.012394 0.004512 -0.000000 -0.000000 3 -0.012394 -0.012394 0.037132 0.000000 -0.000000 0.000000 4 -0.004512 0.004512 0.000000 0.037869 -0.000000 -0.000000 5 0.000000 -0.000000 -0.000000 -0.000000 0.037869 -0.009024 6 0.000000 -0.000000 0.000000 -0.000000 -0.009024 0.041230 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 68.72313 78.67306 73.69810 Shear Modulus (GPa) = 20.01973 23.88021 21.94997 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 3.57995 3.90991 3.74856 Velocity P-wave (km/s) = 7.81553 8.41114 8.11880 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.01455114 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 58.63092 58.63092 26.93120 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.20867 0.33377 Poissons Ratio (y) = 0.20867 0.33377 Poissons Ratio (z) = 0.72664 0.72664 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 y 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 z 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 y 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 z 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.95521 -0.00000 -0.00000 y -0.00000 2.95521 0.00000 z -0.00000 0.00000 2.99261 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.59761 -0.00000 -0.00000 y -0.00000 1.59761 0.00000 z -0.00000 0.00000 1.59900 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.71907 2 = 1.71907 3 = 1.72992 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.26397 2 = 1.26397 3 = 1.26452 ------------------------------------------------------------------------------- Time to end of optimisation = 0.1225 seconds ******************************************************************************** * Output for configuration 2 : quartz * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 103.20999232 eV Three-body potentials = 0.05739430 eV Monopole - monopole (real) = -110.50672066 eV Monopole - monopole (recip)= -379.16012035 eV Monopole - monopole (total)= -489.66684101 eV -------------------------------------------------------------------------------- Total lattice energy = -386.39945439 eV -------------------------------------------------------------------------------- Total lattice energy = -37281.6407 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 9 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -386.399454 Gnorm: 3.533988 CPU: 0.124 ** Hessian calculated ** Cycle: 1 Energy: -386.461390 Gnorm: 0.261481 CPU: 0.126 Cycle: 2 Energy: -386.462328 Gnorm: 0.111231 CPU: 0.128 Cycle: 3 Energy: -386.462851 Gnorm: 0.025946 CPU: 0.130 **** Optimisation achieved **** Final energy = -386.46285438 eV Final Gnorm = 0.00074343 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 107.02229483 eV Three-body potentials = 0.04838418 eV Monopole - monopole (real) = -108.22539089 eV Monopole - monopole (recip)= -385.30814250 eV Monopole - monopole (total)= -493.53353339 eV -------------------------------------------------------------------------------- Total lattice energy = -386.46285438 eV -------------------------------------------------------------------------------- Total lattice energy = -37287.7578 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.463539 0.000000 0.333333 0.000000 2 O c 0.408011 0.278920 0.225109 0.000000 3 O s 0.428009 0.276249 0.213154 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.827074 0.000000 0.000000 -2.413537 4.180369 0.000000 0.000000 0.000000 5.337189 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.827074 Angstrom dE/de1(xx) 0.001418 eV/strain b 4.827074 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.337189 Angstrom dE/de3(zz) -0.001932 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 107.698873 Angs**3 Density of cell = 2.779510 g/cm**3 Non-primitive cell volume = 107.698873 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.002937 0.000000 0.000000 0.000000 2 O c -0.001724 0.004288 0.001075 0.000000 3 O s 0.002333 -0.001222 -0.000977 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.002937 0.004288 0.001075 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Si x 3.1535 0.0000 0.0000 y 0.0000 3.5630 0.3410 z 0.0000 -0.1983 3.4588 ------------------------------------------------------------------------------- 2 O x -1.4075 0.3813 -0.2537 y 0.3769 -1.9508 0.5354 z -0.1668 0.5949 -1.7294 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 95.1478 18.8307 20.0103 -14.4073 0.0000 0.0000 2 18.8307 95.1478 20.0103 14.4073 -0.0000 -0.0000 3 20.0103 20.0103 116.9125 -0.0000 0.0000 -0.0000 4 -14.4073 14.4073 -0.0000 50.2695 0.0000 -0.0000 5 0.0000 -0.0000 0.0000 0.0000 50.2695 -14.4073 6 0.0000 -0.0000 -0.0000 -0.0000 -14.4073 38.1585 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.012014 -0.002679 -0.001598 0.004211 -0.000000 -0.000000 2 -0.002679 0.012014 -0.001598 -0.004211 0.000000 0.000000 3 -0.001598 -0.001598 0.009100 -0.000000 0.000000 0.000000 4 0.004211 -0.004211 -0.000000 0.022307 -0.000000 0.000000 5 -0.000000 0.000000 0.000000 -0.000000 0.022307 0.008422 6 -0.000000 0.000000 0.000000 0.000000 0.008422 0.029386 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 46.77540 47.21230 46.99385 Shear Modulus (GPa) = 39.68157 44.29663 41.98910 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 3.77842 3.99210 3.88673 Velocity P-wave (km/s) = 5.98865 6.18344 6.08683 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.02137876 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 83.23715 83.23715 109.88638 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.22302 0.17556 Poissons Ratio (y) = 0.22302 0.17556 Poissons Ratio (z) = 0.13299 0.13299 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 2.68887 -2.68887 -0.00000 -1.42896 0.00000 0.00000 y 0.00000 -0.00000 -0.00000 0.00000 1.42896 -2.68887 z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 3.34906 -3.34906 -0.00000 -0.92290 0.00000 0.00000 y 0.00000 -0.00000 -0.00000 0.00000 0.92290 -6.69812 z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 4.78525 -0.00000 -0.00000 y -0.00000 4.78525 0.00000 z -0.00000 0.00000 5.05751 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.12554 -0.00000 0.00000 y -0.00000 2.12554 -0.00000 z 0.00000 -0.00000 2.14916 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.18752 2 = 2.18752 3 = 2.24889 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.45792 2 = 1.45792 3 = 1.46600 ------------------------------------------------------------------------------- Time to end of optimisation = 0.1360 seconds Peak dynamic memory used = 1.34 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0077 Calculation of reciprocal space energy using symmetry 0.0091 Calculation of real space energy and derivatives 0.0311 Calculation of real space energy using symmetry 0.0738 Calculation of three-body energy and derivatives 0.0024 Symmetry generation of equivalent positions 0.0016 -------------------------------------------------------------------------------- Total CPU time 0.1360 -------------------------------------------------------------------------------- Job Finished at 15:11.54 21st December 2016 ******************************************* gulp < ./example13.gin | tee ./example13.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * ******************************************************************************** * alumina - example of how to use a library to assign * * the potentials * ******************************************************************************** Job Started at 15:11.54 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 0.043000 1.350 0.000 2.050 O Core 8 16.00 0.513000 0.730 0.000 1.360 Al Shell 13 0.00 2.957000 1.350 0.000 2.050 O Shell 8 0.00 -2.513000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s Al s Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O s O s Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 Al c Al s Spring (c-s) 404. 0.00 0.00 0.00 0.000 0.800 O c O s Spring (c-s) 20.5 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 63.08516927 eV Monopole - monopole (real) = -126.96762275 eV Monopole - monopole (recip)= -250.81566546 eV Monopole - monopole (total)= -377.78328821 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -314.69811894 eV Non-primitive unit cell = -944.09435681 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -30363.5579 kJ/(mole unit cells) Non-primitive unit cell = -91090.6736 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 6 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -314.698119 Gnorm: 19.420558 CPU: 0.010 ** Hessian calculated ** Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.020 Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.028 Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.035 **** Optimisation achieved **** Final energy = -315.17328097 eV Final Gnorm = 0.00009271 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 59.49166310 eV Monopole - monopole (real) = -65.58577192 eV Monopole - monopole (recip)= -309.07917214 eV Monopole - monopole (total)= -374.66494407 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -315.17328097 eV Non-primitive unit cell = -945.51984290 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -30409.4037 kJ/(mole unit cells) Non-primitive unit cell = -91228.2112 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.356233 0.000000 2 O c 0.295773 0.000000 0.250000 0.000000 3 Al s 0.000000 0.000000 0.356234 0.000000 4 O s 0.297426 0.000000 0.250000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 2.410027 1.391430 4.337219 -2.410027 1.391430 4.337219 0.000000 -2.782860 4.337219 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 5.153230 Angstrom dE/de1(xx) 0.000022 eV/strain b 5.153230 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.153230 Angstrom dE/de3(zz) 0.000029 eV/strain alpha 55.766721 Degrees dE/de4(yz) 0.000000 eV/strain beta 55.766721 Degrees dE/de5(xz) 0.000000 eV/strain gamma 55.766721 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 87.266162 Angs**3 Density of cell = 3.880341 g/cm**3 Non-primitive lattice parameters : a = 4.820054 b = 4.820054 c = 13.011658 alpha= 90.000000 beta= 90.000000 gamma= 120.000000 Non-primitive cell volume = 261.798487 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.000003 0.000000 2 O c -0.000242 0.000000 0.000000 0.000000 3 Al s 0.000000 0.000000 -0.000388 0.000000 4 O s 0.000315 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000315 0.000000 0.000388 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Al x 2.4472 -0.3703 -0.0000 y 0.3703 2.4472 -0.0000 z -0.0000 -0.0000 2.7488 ------------------------------------------------------------------------------- 2 O x -1.7494 0.0000 -0.0000 y 0.0000 -1.5135 0.2579 z -0.0000 0.3340 -1.8325 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 607.5122 322.9448 182.3240 44.5916 0.0000 0.0000 2 322.9448 607.5122 182.3240 -44.5916 0.0000 0.0000 3 182.3240 182.3240 606.3490 -0.0000 0.0000 0.0000 4 44.5916 -44.5916 -0.0000 95.6295 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 95.6295 44.5916 6 0.0000 0.0000 0.0000 0.0000 44.5916 142.2837 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002667 -0.001449 -0.000366 -0.001919 0.000000 -0.000000 2 -0.001449 0.002667 -0.000366 0.001919 -0.000000 0.000000 3 -0.000366 -0.000366 0.001870 -0.000000 0.000000 -0.000000 4 -0.001919 0.001919 -0.000000 0.012247 -0.000000 0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.012247 -0.003838 6 -0.000000 0.000000 -0.000000 0.000000 -0.003838 0.008231 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 352.01360 355.17322 353.59341 Shear Modulus (GPa) = 110.52805 142.29390 126.41098 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.33705 6.05561 5.70765 Velocity P-wave (km/s) = 11.34442 11.85012 11.60003 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00284080 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 374.96406 374.96406 534.89592 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.54318 0.19595 Poissons Ratio (y) = 0.54318 0.19595 Poissons Ratio (z) = 0.13736 0.13736 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 z -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 z -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 11.29307 -0.00000 0.00000 y -0.00000 11.29307 -0.00000 z 0.00000 -0.00000 16.36466 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 5.63011 -0.00000 0.00000 y -0.00000 5.63011 -0.00000 z 0.00000 -0.00000 6.08934 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.36052 2 = 3.36052 3 = 4.04533 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 2.37278 2 = 2.37278 3 = 2.46766 ------------------------------------------------------------------------------- Time to end of optimisation = 0.0569 seconds Peak dynamic memory used = 0.60 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy using symmetry 0.0001 Calculation of real space energy and derivatives 0.0129 Calculation of real space energy using symmetry 0.0386 Symmetry generation of equivalent positions 0.0004 -------------------------------------------------------------------------------- Total CPU time 0.0569 -------------------------------------------------------------------------------- Dump file written as example13.grs Job Finished at 15:11.54 21st December 2016 ******************************************* gulp < ./example14.gin | tee ./example14.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * conp - constant pressure calculation * * relax - relax structure during fitting * ******************************************************************************** * fit the structure of quartz using relax fitting * * as opposed to simul fitting as used in example2 * ******************************************************************************** Job Started at 15:11.54 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.213100 * 0.86902 1.000000 3 O s 0.431813 * 0.264902 * 0.204106 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- Number of variables = 1 Number of observables = 13 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Elastic Const 86.830000 0.0100 1 1 1 2 Elastic Const 104.980000 0.0100 3 3 1 3 Elastic Const 58.260000 0.0100 4 4 1 4 Elastic Const 39.870000 0.0100 6 6 1 5 Static Di C 4.520000 1.0000 1 1 1 6 Static Di C 4.640000 1.0000 3 3 1 7 High Freq DiC 2.400000 1.0000 1 1 1 8 Structure 4.914730 1000.0000 a 1 9 Structure 5.406570 1000.0000 c 1 10 Structure 0.468200 10000.0000 1 x 1 11 Structure 0.413100 10000.0000 2 x 1 12 Structure 0.266100 10000.0000 2 y 1 13 Structure 0.213100 10000.0000 2 z 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 1283.037674 Buckingham A -------------------------------------------------------------------------------- Symmetry constraints used for fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Start of fitting : Cycle: 0 Sum sqs: 17.022899 Gnorm: 963.347318 CPU: 0.051 ** Hessian calculated ** Cycle: 1 Sum sqs: 3.609338 Gnorm: 8.971240 CPU: 0.137 Cycle: 2 Sum sqs: 3.608067 Gnorm: 1.098803 CPU: 0.244 Cycle: 3 Sum sqs: 3.608062 Gnorm: 0.978452 CPU: 0.357 **** Fit completed successfully **** Final sum of squares = 3.608062 Final gradient norm = 0.978452 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 1283.037674 1319.589626 Buckingham A -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 0.978452 Buckingham A -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Elastic Const 86.83000 89.75468 0.08554 3.368 2 Elastic Const 104.98000 108.56141 0.12826 3.412 3 Elastic Const 58.26000 47.39735 1.17997 -18.645 4 Elastic Const 39.87000 37.35858 0.06307 -6.299 5 Static Di C 4.52000 4.40126 0.01410 -2.627 6 Static Di C 4.64000 4.67915 0.00153 0.844 7 High Freq DiC 2.40000 2.04646 0.12499 -14.731 8 Structure 4.91473 4.90894 0.03352 -0.118 9 Structure 5.40657 5.42224 0.24552 0.290 10 Structure 0.46820 0.46554 0.07094 -0.569 11 Structure 0.41310 0.41030 0.07852 -0.678 12 Structure 0.26610 0.27545 0.87399 3.513 13 Structure 0.21310 0.22151 0.70810 3.949 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Elastic Const 86.83000 94.73069 89.75468 2 Elastic Const 104.98000 116.31452 108.56141 3 Elastic Const 58.26000 50.05915 47.39735 4 Elastic Const 39.87000 38.08303 37.35858 5 Static Di C 4.52000 4.75366 4.40126 6 Static Di C 4.64000 5.02658 4.67915 7 High Freq DiC 2.40000 2.11975 2.04646 8 Structure 4.91473 4.83250 4.90894 9 Structure 5.40657 5.34303 5.42224 10 Structure 0.46820 0.46366 0.46554 11 Structure 0.41310 0.40816 0.41030 12 Structure 0.26610 0.27870 0.27545 13 Structure 0.21310 0.22488 0.22151 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.132E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- Total time to end of fitting = 0.3699 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 107.40400906 eV Three-body potentials = 0.05967375 eV Monopole - monopole (real) = -111.26563177 eV Monopole - monopole (recip)= -379.17637423 eV Monopole - monopole (total)= -490.44200600 eV -------------------------------------------------------------------------------- Total lattice energy = -382.97832319 eV -------------------------------------------------------------------------------- Total lattice energy = -36951.5538 kJ/(mole unit cells) -------------------------------------------------------------------------------- Peak dynamic memory used = 0.57 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0090 Calculation of reciprocal space energy using symmetry 0.0336 Calculation of real space energy and derivatives 0.0447 Calculation of real space energy using symmetry 0.2488 Calculation of three-body energy and derivatives 0.0171 Calculation of matrix inversion 0.0002 Sum of squares for fitting 0.3090 Symmetry generation of equivalent positions 0.0011 Global summation overhead 0.0009 -------------------------------------------------------------------------------- Total CPU time 0.3706 -------------------------------------------------------------------------------- Dump file written as example14.grs Job Finished at 15:11.55 21st December 2016 ******************************************* gulp < ./example15a.gin | tee ./example15a.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conv - constant volume calculation * ******************************************************************************** * simple example of input for a molecular dynamics run * * that is designed to run quickly, rather than accurately * ******************************************************************************** Job Started at 15:11.55 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg32O32 Number of irreducible atoms/shells = 64 Total number atoms/shells = 64 Dimensionality = 3 : Bulk Supercell dimensions : x = 2 y = 2 z = 2 Cartesian lattice vectors (Angstroms) : 8.423972 0.000000 0.000000 0.000000 8.423972 0.000000 0.000000 0.000000 8.423972 Cell parameters (Angstroms/Degrees): a = 8.4240 alpha = 90.0000 b = 8.4240 beta = 90.0000 c = 8.4240 gamma = 90.0000 Initial cell volume = 597.792888 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 * 0.000000 * 0.000000 * 2.00000 1.000000 2 Mg c 0.000000 * 0.000000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.000000 * 0.500000 * 0.000000 * 2.00000 1.000000 4 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 5 Mg c 0.500000 * 0.000000 * 0.000000 * 2.00000 1.000000 6 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 7 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 8 Mg c 0.500000 * 0.500000 * 0.500000 * 2.00000 1.000000 9 Mg c 0.000000 * 0.250000 * 0.250000 * 2.00000 1.000000 10 Mg c 0.000000 * 0.250000 * 0.750000 * 2.00000 1.000000 11 Mg c 0.000000 * 0.750000 * 0.250000 * 2.00000 1.000000 12 Mg c 0.000000 * 0.750000 * 0.750000 * 2.00000 1.000000 13 Mg c 0.500000 * 0.250000 * 0.250000 * 2.00000 1.000000 14 Mg c 0.500000 * 0.250000 * 0.750000 * 2.00000 1.000000 15 Mg c 0.500000 * 0.750000 * 0.250000 * 2.00000 1.000000 16 Mg c 0.500000 * 0.750000 * 0.750000 * 2.00000 1.000000 17 Mg c 0.250000 * 0.000000 * 0.250000 * 2.00000 1.000000 18 Mg c 0.250000 * 0.000000 * 0.750000 * 2.00000 1.000000 19 Mg c 0.250000 * 0.500000 * 0.250000 * 2.00000 1.000000 20 Mg c 0.250000 * 0.500000 * 0.750000 * 2.00000 1.000000 21 Mg c 0.750000 * 0.000000 * 0.250000 * 2.00000 1.000000 22 Mg c 0.750000 * 0.000000 * 0.750000 * 2.00000 1.000000 23 Mg c 0.750000 * 0.500000 * 0.250000 * 2.00000 1.000000 24 Mg c 0.750000 * 0.500000 * 0.750000 * 2.00000 1.000000 25 Mg c 0.250000 * 0.250000 * 0.000000 * 2.00000 1.000000 26 Mg c 0.250000 * 0.250000 * 0.500000 * 2.00000 1.000000 27 Mg c 0.250000 * 0.750000 * 0.000000 * 2.00000 1.000000 28 Mg c 0.250000 * 0.750000 * 0.500000 * 2.00000 1.000000 29 Mg c 0.750000 * 0.250000 * 0.000000 * 2.00000 1.000000 30 Mg c 0.750000 * 0.250000 * 0.500000 * 2.00000 1.000000 31 Mg c 0.750000 * 0.750000 * 0.000000 * 2.00000 1.000000 32 Mg c 0.750000 * 0.750000 * 0.500000 * 2.00000 1.000000 33 O c 0.250000 * 0.250000 * 0.250000 * -2.00000 1.000000 34 O c 0.250000 * 0.250000 * 0.750000 * -2.00000 1.000000 35 O c 0.250000 * 0.750000 * 0.250000 * -2.00000 1.000000 36 O c 0.250000 * 0.750000 * 0.750000 * -2.00000 1.000000 37 O c 0.750000 * 0.250000 * 0.250000 * -2.00000 1.000000 38 O c 0.750000 * 0.250000 * 0.750000 * -2.00000 1.000000 39 O c 0.750000 * 0.750000 * 0.250000 * -2.00000 1.000000 40 O c 0.750000 * 0.750000 * 0.750000 * -2.00000 1.000000 41 O c 0.250000 * 0.000000 * 0.000000 * -2.00000 1.000000 42 O c 0.250000 * 0.000000 * 0.500000 * -2.00000 1.000000 43 O c 0.250000 * 0.500000 * 0.000000 * -2.00000 1.000000 44 O c 0.250000 * 0.500000 * 0.500000 * -2.00000 1.000000 45 O c 0.750000 * 0.000000 * 0.000000 * -2.00000 1.000000 46 O c 0.750000 * 0.000000 * 0.500000 * -2.00000 1.000000 47 O c 0.750000 * 0.500000 * 0.000000 * -2.00000 1.000000 48 O c 0.750000 * 0.500000 * 0.500000 * -2.00000 1.000000 49 O c 0.000000 * 0.250000 * 0.000000 * -2.00000 1.000000 50 O c 0.000000 * 0.250000 * 0.500000 * -2.00000 1.000000 51 O c 0.000000 * 0.750000 * 0.000000 * -2.00000 1.000000 52 O c 0.000000 * 0.750000 * 0.500000 * -2.00000 1.000000 53 O c 0.500000 * 0.250000 * 0.000000 * -2.00000 1.000000 54 O c 0.500000 * 0.250000 * 0.500000 * -2.00000 1.000000 55 O c 0.500000 * 0.750000 * 0.000000 * -2.00000 1.000000 56 O c 0.500000 * 0.750000 * 0.500000 * -2.00000 1.000000 57 O c 0.000000 * 0.000000 * 0.250000 * -2.00000 1.000000 58 O c 0.000000 * 0.000000 * 0.750000 * -2.00000 1.000000 59 O c 0.000000 * 0.500000 * 0.250000 * -2.00000 1.000000 60 O c 0.000000 * 0.500000 * 0.750000 * -2.00000 1.000000 61 O c 0.500000 * 0.000000 * 0.250000 * -2.00000 1.000000 62 O c 0.500000 * 0.000000 * 0.750000 * -2.00000 1.000000 63 O c 0.500000 * 0.500000 * 0.250000 * -2.00000 1.000000 64 O c 0.500000 * 0.500000 * 0.750000 * -2.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Mg c Buckingham 0.130E+04 0.300 0.00 0.00 0.000 12.000 O c O c Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 215.06168986 eV Monopole - monopole (real) = -891.51679097 eV Monopole - monopole (recip)= -637.95506280 eV Monopole - monopole (total)= -1529.47185377 eV -------------------------------------------------------------------------------- Total lattice energy = -1314.41016391 eV -------------------------------------------------------------------------------- Total lattice energy = -126820.4882 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using stochastic algorithm. ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Microcanonical ensemble (NVE) to be used No. of mobile ions = 64 No. of degrees of freedom = 189 Time step = 0.001000 ps Equilibration time = 1.000000 ps Production time = 4.000000 ps Scaling time = 1.000000 ps Scaling frequency = 0.001000 ps Sampling frequency = 0.050000 ps Write frequency = 0.050000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.234788 1.234788 Potential energy (eV) = -1313.199028 -1313.199028 Total energy (eV) = -1311.964240 -1311.964240 Temperature (K) = 151.630724 151.630724 Pressure (GPa) = 1.044949 1.044949 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184448 1.209618 Potential energy (eV) = -1313.149568 -1313.174298 Total energy (eV) = -1311.965120 -1311.964680 Temperature (K) = 145.449089 148.539906 Pressure (GPa) = 0.904696 0.974822 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100563 1.173266 Potential energy (eV) = -1313.065074 -1313.137890 Total energy (eV) = -1311.964511 -1311.964623 Temperature (K) = 135.148042 144.075952 Pressure (GPa) = 0.958513 0.969386 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.008465 1.132066 Potential energy (eV) = -1312.972538 -1313.096552 Total energy (eV) = -1311.964073 -1311.964486 Temperature (K) = 123.838446 139.016575 Pressure (GPa) = 1.253686 1.040461 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.475736 1.200800 Potential energy (eV) = -1313.441220 -1313.165486 Total energy (eV) = -1311.965484 -1311.964686 Temperature (K) = 181.218946 147.457049 Pressure (GPa) = 0.859078 1.004184 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.187583 1.198597 Potential energy (eV) = -1313.151928 -1313.163226 Total energy (eV) = -1311.964345 -1311.964629 Temperature (K) = 145.834002 147.186541 Pressure (GPa) = 0.817604 0.973088 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150129 1.191673 Potential energy (eV) = -1313.114825 -1313.156311 Total energy (eV) = -1311.964696 -1311.964638 Temperature (K) = 141.234707 146.336279 Pressure (GPa) = 1.081502 0.988575 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.210044 1.193969 Potential energy (eV) = -1313.174579 -1313.158595 Total energy (eV) = -1311.964535 -1311.964625 Temperature (K) = 148.592199 146.618269 Pressure (GPa) = 0.918088 0.979764 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.920502 1.163584 Potential energy (eV) = -1312.884941 -1313.128189 Total energy (eV) = -1311.964440 -1311.964605 Temperature (K) = 113.036701 142.886984 Pressure (GPa) = 1.120856 0.995441 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205258 1.167752 Potential energy (eV) = -1313.170195 -1313.132390 Total energy (eV) = -1311.964936 -1311.964638 Temperature (K) = 148.004546 143.398740 Pressure (GPa) = 1.010489 0.996946 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.441220 1.192612 Potential energy (eV) = -1313.406444 -1313.157304 Total energy (eV) = -1311.965225 -1311.964691 Temperature (K) = 176.980346 146.451613 Pressure (GPa) = 0.766863 0.976029 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.986542 1.175440 Potential energy (eV) = -1312.950986 -1313.140110 Total energy (eV) = -1311.964444 -1311.964671 Temperature (K) = 121.146394 144.342845 Pressure (GPa) = 0.972958 0.975773 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320934 1.186632 Potential energy (eV) = -1313.286017 -1313.151334 Total energy (eV) = -1311.965083 -1311.964702 Temperature (K) = 162.209383 145.717194 Pressure (GPa) = 0.719746 0.956079 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.453971 1.205727 Potential energy (eV) = -1313.418865 -1313.170443 Total energy (eV) = -1311.964894 -1311.964716 Temperature (K) = 178.546210 148.062124 Pressure (GPa) = 0.784566 0.943828 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.301114 1.212086 Potential energy (eV) = -1313.266143 -1313.176823 Total energy (eV) = -1311.965029 -1311.964737 Temperature (K) = 159.775548 148.843019 Pressure (GPa) = 0.993286 0.947125 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.060130 1.202589 Potential energy (eV) = -1313.024739 -1313.167318 Total energy (eV) = -1311.964609 -1311.964729 Temperature (K) = 130.182951 147.676764 Pressure (GPa) = 0.989440 0.949770 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.879269 1.183570 Potential energy (eV) = -1312.843626 -1313.148277 Total energy (eV) = -1311.964358 -1311.964707 Temperature (K) = 107.973322 145.341268 Pressure (GPa) = 1.028713 0.954414 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.119990 1.180038 Potential energy (eV) = -1313.084675 -1313.144744 Total energy (eV) = -1311.964686 -1311.964706 Temperature (K) = 137.533599 144.907509 Pressure (GPa) = 0.959749 0.954710 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.299871 1.186345 Potential energy (eV) = -1313.264191 -1313.151031 Total energy (eV) = -1311.964320 -1311.964686 Temperature (K) = 159.622900 145.682003 Pressure (GPa) = 0.723905 0.942562 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.986908 1.176373 Potential energy (eV) = -1312.951535 -1313.141056 Total energy (eV) = -1311.964627 -1311.964683 Temperature (K) = 121.191350 144.457470 Pressure (GPa) = 0.961814 0.943525 Molecular dynamics production : ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.069774 1.069774 Potential energy (eV) = -1313.034070 -1313.034070 Total energy (eV) = -1311.964296 -1311.964296 Temperature (K) = 131.367209 131.367209 Pressure (GPa) = 0.936151 0.936151 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237270 1.153522 Potential energy (eV) = -1313.202327 -1313.118199 Total energy (eV) = -1311.965057 -1311.964677 Temperature (K) = 151.935542 141.651376 Pressure (GPa) = 1.057719 0.996935 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.041590 1.116211 Potential energy (eV) = -1313.006283 -1313.080893 Total energy (eV) = -1311.964693 -1311.964682 Temperature (K) = 127.906234 137.069662 Pressure (GPa) = 1.147619 1.047163 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.385181 1.183454 Potential energy (eV) = -1313.350301 -1313.148245 Total energy (eV) = -1311.965120 -1311.964791 Temperature (K) = 170.098850 145.326959 Pressure (GPa) = 0.701409 0.960725 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471425 1.241048 Potential energy (eV) = -1313.436567 -1313.205910 Total energy (eV) = -1311.965142 -1311.964862 Temperature (K) = 180.689499 152.399467 Pressure (GPa) = 0.830841 0.934748 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.180230 1.230912 Potential energy (eV) = -1313.144648 -1313.195699 Total energy (eV) = -1311.964418 -1311.964788 Temperature (K) = 144.931116 151.154742 Pressure (GPa) = 0.974407 0.941358 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.239578 1.232150 Potential energy (eV) = -1313.204510 -1313.196958 Total energy (eV) = -1311.964932 -1311.964808 Temperature (K) = 152.218997 151.306778 Pressure (GPa) = 0.751248 0.914199 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261091 1.235768 Potential energy (eV) = -1313.225955 -1313.200583 Total energy (eV) = -1311.964864 -1311.964815 Temperature (K) = 154.860744 151.751024 Pressure (GPa) = 0.981088 0.922560 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.399438 1.253953 Potential energy (eV) = -1313.364346 -1313.218779 Total energy (eV) = -1311.964908 -1311.964825 Temperature (K) = 171.849607 153.984200 Pressure (GPa) = 0.976358 0.928538 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.386374 1.267195 Potential energy (eV) = -1313.351289 -1313.232030 Total energy (eV) = -1311.964915 -1311.964834 Temperature (K) = 170.245318 155.610312 Pressure (GPa) = 0.921631 0.927847 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.963007 1.239542 Potential energy (eV) = -1312.927414 -1313.204337 Total energy (eV) = -1311.964408 -1311.964796 Temperature (K) = 118.256266 152.214489 Pressure (GPa) = 1.137531 0.946909 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244243 1.239933 Potential energy (eV) = -1313.208795 -1313.204709 Total energy (eV) = -1311.964552 -1311.964775 Temperature (K) = 152.791805 152.262599 Pressure (GPa) = 0.800757 0.934730 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.533970 1.262552 Potential energy (eV) = -1313.499501 -1313.227385 Total energy (eV) = -1311.965531 -1311.964833 Temperature (K) = 188.369989 155.040091 Pressure (GPa) = 0.908841 0.932738 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.110919 1.251721 Potential energy (eV) = -1313.075393 -1313.216529 Total energy (eV) = -1311.964474 -1311.964808 Temperature (K) = 136.419800 153.710070 Pressure (GPa) = 1.100588 0.944728 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270392 1.252965 Potential energy (eV) = -1313.235524 -1313.217795 Total energy (eV) = -1311.965133 -1311.964829 Temperature (K) = 156.002816 153.862920 Pressure (GPa) = 0.865405 0.939440 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.157277 1.246985 Potential energy (eV) = -1313.122116 -1313.211815 Total energy (eV) = -1311.964839 -1311.964830 Temperature (K) = 142.112480 153.128517 Pressure (GPa) = 1.004024 0.943476 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080161 1.237172 Potential energy (eV) = -1313.044143 -1313.201952 Total energy (eV) = -1311.963981 -1311.964780 Temperature (K) = 132.642744 151.923472 Pressure (GPa) = 0.982158 0.945751 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.742714 1.265257 Potential energy (eV) = -1313.708835 -1313.230112 Total energy (eV) = -1311.966121 -1311.964855 Temperature (K) = 214.003515 155.372363 Pressure (GPa) = 0.661380 0.929953 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.195331 1.261577 Potential energy (eV) = -1313.159418 -1313.226391 Total energy (eV) = -1311.964087 -1311.964814 Temperature (K) = 146.785502 154.920423 Pressure (GPa) = 0.856940 0.926110 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.437754 1.270386 Potential energy (eV) = -1313.403151 -1313.235229 Total energy (eV) = -1311.965397 -1311.964843 Temperature (K) = 176.554731 156.002138 Pressure (GPa) = 0.924837 0.926047 ** Time : 1.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.015890 1.258267 Potential energy (eV) = -1312.980152 -1313.223083 Total energy (eV) = -1311.964261 -1311.964816 Temperature (K) = 124.750325 154.513957 Pressure (GPa) = 0.888165 0.924243 ** Time : 1.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.821221 1.238401 Potential energy (eV) = -1312.785338 -1313.203185 Total energy (eV) = -1311.964117 -1311.964784 Temperature (K) = 100.845144 152.074465 Pressure (GPa) = 0.940970 0.925003 ** Time : 1.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.417216 1.246176 Potential energy (eV) = -1313.382516 -1313.210982 Total energy (eV) = -1311.965300 -1311.964806 Temperature (K) = 174.032752 153.029173 Pressure (GPa) = 0.859508 0.922155 ** Time : 1.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314429 1.249020 Potential energy (eV) = -1313.279095 -1313.213820 Total energy (eV) = -1311.964666 -1311.964800 Temperature (K) = 161.410589 153.378399 Pressure (GPa) = 0.884568 0.920589 ** Time : 1.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.143296 1.244791 Potential energy (eV) = -1313.108185 -1313.209595 Total energy (eV) = -1311.964889 -1311.964804 Temperature (K) = 140.395622 152.859088 Pressure (GPa) = 0.992706 0.923474 ** Time : 1.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080981 1.238491 Potential energy (eV) = -1313.045531 -1313.203285 Total energy (eV) = -1311.964550 -1311.964794 Temperature (K) = 132.743380 152.085407 Pressure (GPa) = 0.875254 0.921619 ** Time : 1.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.992917 1.229395 Potential energy (eV) = -1312.957333 -1313.194175 Total energy (eV) = -1311.964416 -1311.964780 Temperature (K) = 121.929185 150.968510 Pressure (GPa) = 1.064202 0.926900 ** Time : 1.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.191198 1.228031 Potential energy (eV) = -1313.156080 -1313.192815 Total energy (eV) = -1311.964883 -1311.964784 Temperature (K) = 146.277877 150.800987 Pressure (GPa) = 1.092149 0.932802 ** Time : 1.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.161966 1.225753 Potential energy (eV) = -1313.126617 -1313.190532 Total energy (eV) = -1311.964651 -1311.964779 Temperature (K) = 142.688237 150.521237 Pressure (GPa) = 0.935479 0.932894 ** Time : 1.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.027019 1.219128 Potential energy (eV) = -1312.991507 -1313.183898 Total energy (eV) = -1311.964488 -1311.964770 Temperature (K) = 126.116947 149.707761 Pressure (GPa) = 0.971221 0.934172 ** Time : 1.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.307445 1.221977 Potential energy (eV) = -1313.272268 -1313.186749 Total energy (eV) = -1311.964822 -1311.964771 Temperature (K) = 160.552995 150.057607 Pressure (GPa) = 0.821685 0.930543 ** Time : 1.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.332844 1.225442 Potential energy (eV) = -1313.297431 -1313.190207 Total energy (eV) = -1311.964587 -1311.964766 Temperature (K) = 163.671898 150.483054 Pressure (GPa) = 0.740352 0.924600 ** Time : 1.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.316052 1.228188 Potential energy (eV) = -1313.281193 -1313.192965 Total energy (eV) = -1311.965141 -1311.964777 Temperature (K) = 161.609914 150.820231 Pressure (GPa) = 0.844450 0.922171 ** Time : 1.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237566 1.228464 Potential energy (eV) = -1313.202188 -1313.193236 Total energy (eV) = -1311.964622 -1311.964772 Temperature (K) = 151.971867 150.854103 Pressure (GPa) = 0.819084 0.919139 ** Time : 1.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.115091 1.225224 Potential energy (eV) = -1313.079877 -1313.189997 Total energy (eV) = -1311.964786 -1311.964773 Temperature (K) = 136.932127 150.456332 Pressure (GPa) = 1.128150 0.925111 ** Time : 1.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.054033 1.220469 Potential energy (eV) = -1313.018547 -1313.185235 Total energy (eV) = -1311.964514 -1311.964766 Temperature (K) = 129.434186 149.872384 Pressure (GPa) = 1.021752 0.927795 ** Time : 1.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297079 1.222540 Potential energy (eV) = -1313.261846 -1313.187305 Total energy (eV) = -1311.964767 -1311.964766 Temperature (K) = 159.280048 150.126645 Pressure (GPa) = 0.760049 0.923261 ** Time : 1.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466734 1.228966 Potential energy (eV) = -1313.431926 -1313.193743 Total energy (eV) = -1311.965193 -1311.964777 Temperature (K) = 180.113440 150.915771 Pressure (GPa) = 0.907872 0.922856 ** Time : 1.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.327379 1.231489 Potential energy (eV) = -1313.291905 -1313.196260 Total energy (eV) = -1311.964526 -1311.964770 Temperature (K) = 163.000842 151.225645 Pressure (GPa) = 0.775781 0.919085 ** Time : 2.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.109274 1.228434 Potential energy (eV) = -1313.074006 -1313.193203 Total energy (eV) = -1311.964733 -1311.964769 Temperature (K) = 136.217690 150.850446 Pressure (GPa) = 0.912252 0.918914 ** Time : 2.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.057557 1.224266 Potential energy (eV) = -1313.022032 -1313.189028 Total energy (eV) = -1311.964475 -1311.964762 Temperature (K) = 129.866930 150.338653 Pressure (GPa) = 1.130232 0.924069 ** Time : 2.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.307600 1.226250 Potential energy (eV) = -1313.272350 -1313.191012 Total energy (eV) = -1311.964749 -1311.964762 Temperature (K) = 160.572016 150.582304 Pressure (GPa) = 1.066238 0.927454 ** Time : 2.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.467593 1.231863 Potential energy (eV) = -1313.432574 -1313.196630 Total energy (eV) = -1311.964982 -1311.964767 Temperature (K) = 180.218923 151.271528 Pressure (GPa) = 0.898935 0.926790 ** Time : 2.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.253764 1.232361 Potential energy (eV) = -1313.218456 -1313.197126 Total energy (eV) = -1311.964692 -1311.964765 Temperature (K) = 153.961001 151.332652 Pressure (GPa) = 0.927271 0.926801 ** Time : 2.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.214030 1.231953 Potential energy (eV) = -1313.178602 -1313.196714 Total energy (eV) = -1311.964572 -1311.964761 Temperature (K) = 149.081655 151.282630 Pressure (GPa) = 0.941651 0.927131 ** Time : 2.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.272203 1.232828 Potential energy (eV) = -1313.236856 -1313.197587 Total energy (eV) = -1311.964653 -1311.964759 Temperature (K) = 156.225280 151.390079 Pressure (GPa) = 0.982334 0.928331 ** Time : 2.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.223848 1.232637 Potential energy (eV) = -1313.188489 -1313.197393 Total energy (eV) = -1311.964641 -1311.964756 Temperature (K) = 150.287324 151.366616 Pressure (GPa) = 0.965034 0.929112 ** Time : 2.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297919 1.233997 Potential energy (eV) = -1313.262786 -1313.198756 Total energy (eV) = -1311.964868 -1311.964759 Temperature (K) = 159.383135 151.533627 Pressure (GPa) = 0.906918 0.928650 ** Time : 2.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358338 1.236535 Potential energy (eV) = -1313.323260 -1313.201297 Total energy (eV) = -1311.964923 -1311.964762 Temperature (K) = 166.802510 151.845237 Pressure (GPa) = 0.869318 0.927439 ** Time : 2.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.138600 1.234576 Potential energy (eV) = -1313.102938 -1313.199329 Total energy (eV) = -1311.964338 -1311.964753 Temperature (K) = 139.818949 151.604711 Pressure (GPa) = 0.998179 0.928854 ** Time : 2.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270845 1.235287 Potential energy (eV) = -1313.235703 -1313.200043 Total energy (eV) = -1311.964858 -1311.964755 Temperature (K) = 156.058458 151.692039 Pressure (GPa) = 0.796866 0.926266 ** Time : 2.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.175170 1.234131 Potential energy (eV) = -1313.139691 -1313.198882 Total energy (eV) = -1311.964522 -1311.964751 Temperature (K) = 144.309665 151.550071 Pressure (GPa) = 0.899891 0.925759 ** Time : 2.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362297 1.236549 Potential energy (eV) = -1313.327182 -1313.201303 Total energy (eV) = -1311.964885 -1311.964753 Temperature (K) = 167.288754 151.847027 Pressure (GPa) = 0.991545 0.927000 ** Time : 2.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.223724 1.236312 Potential energy (eV) = -1313.188555 -1313.201067 Total energy (eV) = -1311.964832 -1311.964755 Temperature (K) = 150.272053 151.817861 Pressure (GPa) = 0.978502 0.927954 ** Time : 2.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.941532 1.230952 Potential energy (eV) = -1312.905863 -1313.195699 Total energy (eV) = -1311.964332 -1311.964747 Temperature (K) = 115.619163 151.159703 Pressure (GPa) = 0.996229 0.929195 ** Time : 2.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.273143 1.231706 Potential energy (eV) = -1313.238084 -1313.196456 Total energy (eV) = -1311.964941 -1311.964751 Temperature (K) = 156.340666 151.252220 Pressure (GPa) = 0.793018 0.926763 ** Time : 2.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.269712 1.232372 Potential energy (eV) = -1313.234381 -1313.197122 Total energy (eV) = -1311.964668 -1311.964749 Temperature (K) = 155.919396 151.334100 Pressure (GPa) = 0.845789 0.925343 ** Time : 2.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167868 1.231260 Potential energy (eV) = -1313.132538 -1313.196008 Total energy (eV) = -1311.964671 -1311.964748 Temperature (K) = 143.412976 151.197529 Pressure (GPa) = 0.906730 0.925022 ** Time : 2.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.041710 1.228047 Potential energy (eV) = -1313.006425 -1313.192795 Total energy (eV) = -1311.964714 -1311.964747 Temperature (K) = 127.921010 150.803012 Pressure (GPa) = 1.043220 0.927025 ** Time : 3.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.031100 1.224765 Potential energy (eV) = -1312.995532 -1313.189507 Total energy (eV) = -1311.964432 -1311.964742 Temperature (K) = 126.618036 150.399929 Pressure (GPa) = 1.060934 0.929257 ** Time : 3.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207025 1.224474 Potential energy (eV) = -1313.171693 -1313.189215 Total energy (eV) = -1311.964668 -1311.964741 Temperature (K) = 148.221485 150.364217 Pressure (GPa) = 0.873140 0.928337 ** Time : 3.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.331009 1.226192 Potential energy (eV) = -1313.296039 -1313.190938 Total energy (eV) = -1311.965030 -1311.964746 Temperature (K) = 163.446549 150.575222 Pressure (GPa) = 0.760864 0.925636 ** Time : 3.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.141624 1.224850 Potential energy (eV) = -1313.105908 -1313.189588 Total energy (eV) = -1311.964283 -1311.964738 Temperature (K) = 140.190317 150.410382 Pressure (GPa) = 0.849520 0.924428 ** Time : 3.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366042 1.227056 Potential energy (eV) = -1313.331197 -1313.191801 Total energy (eV) = -1311.965154 -1311.964745 Temperature (K) = 167.748650 150.681293 Pressure (GPa) = 0.854760 0.923339 ** Time : 3.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.102953 1.225147 Potential energy (eV) = -1313.067340 -1313.189886 Total energy (eV) = -1311.964386 -1311.964739 Temperature (K) = 135.441545 150.446835 Pressure (GPa) = 0.986770 0.924315 ** Time : 3.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.126114 1.223646 Potential energy (eV) = -1313.090975 -1313.188388 Total energy (eV) = -1311.964862 -1311.964741 Temperature (K) = 138.285631 150.262574 Pressure (GPa) = 0.975638 0.925093 ** Time : 3.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.291539 1.224660 Potential energy (eV) = -1313.256401 -1313.189403 Total energy (eV) = -1311.964863 -1311.964743 Temperature (K) = 158.599689 150.387009 Pressure (GPa) = 0.941354 0.925335 ** Time : 3.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.268234 1.225301 Potential energy (eV) = -1313.232780 -1313.190041 Total energy (eV) = -1311.964547 -1311.964740 Temperature (K) = 155.737850 150.465698 Pressure (GPa) = 0.998050 0.926405 ** Time : 3.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.176622 1.224595 Potential energy (eV) = -1313.141578 -1313.189338 Total energy (eV) = -1311.964955 -1311.964743 Temperature (K) = 144.488074 150.379066 Pressure (GPa) = 0.898716 0.926003 ** Time : 3.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.146039 1.223473 Potential energy (eV) = -1313.110592 -1313.188213 Total energy (eV) = -1311.964553 -1311.964740 Temperature (K) = 140.732445 150.241257 Pressure (GPa) = 0.862022 0.925089 ** Time : 3.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.342366 1.225147 Potential energy (eV) = -1313.307444 -1313.189893 Total energy (eV) = -1311.965077 -1311.964745 Temperature (K) = 164.841269 150.446891 Pressure (GPa) = 0.992641 0.926041 ** Time : 3.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.330063 1.226605 Potential energy (eV) = -1313.295059 -1313.191353 Total energy (eV) = -1311.964996 -1311.964749 Temperature (K) = 163.330433 150.625829 Pressure (GPa) = 1.033879 0.927538 ** Time : 3.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.107552 1.224974 Potential energy (eV) = -1313.072018 -1313.189718 Total energy (eV) = -1311.964465 -1311.964745 Temperature (K) = 136.006305 150.425561 Pressure (GPa) = 0.914752 0.927363 ** Time : 3.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.127911 1.223662 Potential energy (eV) = -1313.092597 -1313.188406 Total energy (eV) = -1311.964686 -1311.964744 Temperature (K) = 138.506346 150.264491 Pressure (GPa) = 0.925788 0.927342 ** Time : 3.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320126 1.224948 Potential energy (eV) = -1313.284776 -1313.189691 Total energy (eV) = -1311.964650 -1311.964743 Temperature (K) = 162.110127 150.422433 Pressure (GPa) = 0.854436 0.926370 ** Time : 3.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471025 1.228186 Potential energy (eV) = -1313.436117 -1313.192933 Total energy (eV) = -1311.965093 -1311.964747 Temperature (K) = 180.640356 150.820037 Pressure (GPa) = 0.800860 0.924718 ** Time : 3.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.380224 1.230161 Potential energy (eV) = -1313.345298 -1313.194912 Total energy (eV) = -1311.965074 -1311.964752 Temperature (K) = 169.490179 151.062506 Pressure (GPa) = 0.885578 0.924210 ** Time : 3.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357727 1.231796 Potential energy (eV) = -1313.322492 -1313.196548 Total energy (eV) = -1311.964765 -1311.964752 Temperature (K) = 166.727551 151.263340 Pressure (GPa) = 0.779333 0.922353 ** Time : 3.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.274229 1.232333 Potential energy (eV) = -1313.239097 -1313.197086 Total energy (eV) = -1311.964868 -1311.964753 Temperature (K) = 156.474041 151.329298 Pressure (GPa) = 0.908970 0.922183 ** Time : 4.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.017936 1.229653 Potential energy (eV) = -1312.982324 -1313.194402 Total energy (eV) = -1311.964388 -1311.964749 Temperature (K) = 125.001472 151.000201 Pressure (GPa) = 0.944128 0.922458 Peak dynamic memory used = 0.65 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 2.1043 Calculation of real space energy and derivatives 48.1455 Calculation of matrix inversion 0.0075 Molecular dynamics - update of geometry 0.1175 Molecular dynamics - predictor 0.0120 Molecular dynamics - corrector 0.0106 Molecular dynamics - velocity correction 0.0098 Global summation overhead 0.0071 -------------------------------------------------------------------------------- Total CPU time 50.5827 -------------------------------------------------------------------------------- Dump file written as example15a.grs GULP trajectory file written as example15a.trg Job Finished at 15:12.46 21st December 2016 ******************************************* gulp < ./example15.gin | tee ./example15.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conv - constant volume calculation * ******************************************************************************** * simple example of input for a molecular dynamics run * * that is designed to run quickly, rather than accurately * ******************************************************************************** Job Started at 15:12.46 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg32O32 Number of irreducible atoms/shells = 64 Total number atoms/shells = 64 Dimensionality = 3 : Bulk Supercell dimensions : x = 2 y = 2 z = 2 Cartesian lattice vectors (Angstroms) : 8.423972 0.000000 0.000000 0.000000 8.423972 0.000000 0.000000 0.000000 8.423972 Cell parameters (Angstroms/Degrees): a = 8.4240 alpha = 90.0000 b = 8.4240 beta = 90.0000 c = 8.4240 gamma = 90.0000 Initial cell volume = 597.792888 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 * 0.000000 * 0.000000 * 2.00000 1.000000 2 Mg c 0.000000 * 0.000000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.000000 * 0.500000 * 0.000000 * 2.00000 1.000000 4 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 5 Mg c 0.500000 * 0.000000 * 0.000000 * 2.00000 1.000000 6 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 7 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 8 Mg c 0.500000 * 0.500000 * 0.500000 * 2.00000 1.000000 9 Mg c 0.000000 * 0.250000 * 0.250000 * 2.00000 1.000000 10 Mg c 0.000000 * 0.250000 * 0.750000 * 2.00000 1.000000 11 Mg c 0.000000 * 0.750000 * 0.250000 * 2.00000 1.000000 12 Mg c 0.000000 * 0.750000 * 0.750000 * 2.00000 1.000000 13 Mg c 0.500000 * 0.250000 * 0.250000 * 2.00000 1.000000 14 Mg c 0.500000 * 0.250000 * 0.750000 * 2.00000 1.000000 15 Mg c 0.500000 * 0.750000 * 0.250000 * 2.00000 1.000000 16 Mg c 0.500000 * 0.750000 * 0.750000 * 2.00000 1.000000 17 Mg c 0.250000 * 0.000000 * 0.250000 * 2.00000 1.000000 18 Mg c 0.250000 * 0.000000 * 0.750000 * 2.00000 1.000000 19 Mg c 0.250000 * 0.500000 * 0.250000 * 2.00000 1.000000 20 Mg c 0.250000 * 0.500000 * 0.750000 * 2.00000 1.000000 21 Mg c 0.750000 * 0.000000 * 0.250000 * 2.00000 1.000000 22 Mg c 0.750000 * 0.000000 * 0.750000 * 2.00000 1.000000 23 Mg c 0.750000 * 0.500000 * 0.250000 * 2.00000 1.000000 24 Mg c 0.750000 * 0.500000 * 0.750000 * 2.00000 1.000000 25 Mg c 0.250000 * 0.250000 * 0.000000 * 2.00000 1.000000 26 Mg c 0.250000 * 0.250000 * 0.500000 * 2.00000 1.000000 27 Mg c 0.250000 * 0.750000 * 0.000000 * 2.00000 1.000000 28 Mg c 0.250000 * 0.750000 * 0.500000 * 2.00000 1.000000 29 Mg c 0.750000 * 0.250000 * 0.000000 * 2.00000 1.000000 30 Mg c 0.750000 * 0.250000 * 0.500000 * 2.00000 1.000000 31 Mg c 0.750000 * 0.750000 * 0.000000 * 2.00000 1.000000 32 Mg c 0.750000 * 0.750000 * 0.500000 * 2.00000 1.000000 33 O c 0.250000 * 0.250000 * 0.250000 * -2.00000 1.000000 34 O c 0.250000 * 0.250000 * 0.750000 * -2.00000 1.000000 35 O c 0.250000 * 0.750000 * 0.250000 * -2.00000 1.000000 36 O c 0.250000 * 0.750000 * 0.750000 * -2.00000 1.000000 37 O c 0.750000 * 0.250000 * 0.250000 * -2.00000 1.000000 38 O c 0.750000 * 0.250000 * 0.750000 * -2.00000 1.000000 39 O c 0.750000 * 0.750000 * 0.250000 * -2.00000 1.000000 40 O c 0.750000 * 0.750000 * 0.750000 * -2.00000 1.000000 41 O c 0.250000 * 0.000000 * 0.000000 * -2.00000 1.000000 42 O c 0.250000 * 0.000000 * 0.500000 * -2.00000 1.000000 43 O c 0.250000 * 0.500000 * 0.000000 * -2.00000 1.000000 44 O c 0.250000 * 0.500000 * 0.500000 * -2.00000 1.000000 45 O c 0.750000 * 0.000000 * 0.000000 * -2.00000 1.000000 46 O c 0.750000 * 0.000000 * 0.500000 * -2.00000 1.000000 47 O c 0.750000 * 0.500000 * 0.000000 * -2.00000 1.000000 48 O c 0.750000 * 0.500000 * 0.500000 * -2.00000 1.000000 49 O c 0.000000 * 0.250000 * 0.000000 * -2.00000 1.000000 50 O c 0.000000 * 0.250000 * 0.500000 * -2.00000 1.000000 51 O c 0.000000 * 0.750000 * 0.000000 * -2.00000 1.000000 52 O c 0.000000 * 0.750000 * 0.500000 * -2.00000 1.000000 53 O c 0.500000 * 0.250000 * 0.000000 * -2.00000 1.000000 54 O c 0.500000 * 0.250000 * 0.500000 * -2.00000 1.000000 55 O c 0.500000 * 0.750000 * 0.000000 * -2.00000 1.000000 56 O c 0.500000 * 0.750000 * 0.500000 * -2.00000 1.000000 57 O c 0.000000 * 0.000000 * 0.250000 * -2.00000 1.000000 58 O c 0.000000 * 0.000000 * 0.750000 * -2.00000 1.000000 59 O c 0.000000 * 0.500000 * 0.250000 * -2.00000 1.000000 60 O c 0.000000 * 0.500000 * 0.750000 * -2.00000 1.000000 61 O c 0.500000 * 0.000000 * 0.250000 * -2.00000 1.000000 62 O c 0.500000 * 0.000000 * 0.750000 * -2.00000 1.000000 63 O c 0.500000 * 0.500000 * 0.250000 * -2.00000 1.000000 64 O c 0.500000 * 0.500000 * 0.750000 * -2.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Mg c Buckingham 0.130E+04 0.300 0.00 0.00 0.000 12.000 O c O c Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 215.06168986 eV Monopole - monopole (real) = -910.61067466 eV Monopole - monopole (recip)= -618.86117912 eV Monopole - monopole (total)= -1529.47185377 eV -------------------------------------------------------------------------------- Total lattice energy = -1314.41016391 eV -------------------------------------------------------------------------------- Total lattice energy = -126820.4882 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using stochastic algorithm. ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Microcanonical ensemble (NVE) to be used No. of mobile ions = 64 No. of degrees of freedom = 189 Time step = 0.001000 ps Equilibration time = 5.000000 ps Production time = 20.000000 ps Scaling time = 5.000000 ps Scaling frequency = 0.001000 ps Sampling frequency = 0.050000 ps Write frequency = 0.050000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.234788 1.234788 Potential energy (eV) = -1313.199028 -1313.199028 Total energy (eV) = -1311.964240 -1311.964240 Temperature (K) = 151.630724 151.630724 Pressure (GPa) = 1.044949 1.044949 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184448 1.209618 Potential energy (eV) = -1313.149568 -1313.174298 Total energy (eV) = -1311.965120 -1311.964680 Temperature (K) = 145.449089 148.539906 Pressure (GPa) = 0.904696 0.974822 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100563 1.173266 Potential energy (eV) = -1313.065074 -1313.137890 Total energy (eV) = -1311.964511 -1311.964623 Temperature (K) = 135.148042 144.075952 Pressure (GPa) = 0.958513 0.969386 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.008465 1.132066 Potential energy (eV) = -1312.972538 -1313.096552 Total energy (eV) = -1311.964073 -1311.964486 Temperature (K) = 123.838446 139.016575 Pressure (GPa) = 1.253686 1.040461 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.475736 1.200800 Potential energy (eV) = -1313.441220 -1313.165486 Total energy (eV) = -1311.965484 -1311.964686 Temperature (K) = 181.218946 147.457049 Pressure (GPa) = 0.859078 1.004184 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.187583 1.198597 Potential energy (eV) = -1313.151928 -1313.163226 Total energy (eV) = -1311.964345 -1311.964629 Temperature (K) = 145.834002 147.186541 Pressure (GPa) = 0.817604 0.973088 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150129 1.191673 Potential energy (eV) = -1313.114825 -1313.156311 Total energy (eV) = -1311.964696 -1311.964638 Temperature (K) = 141.234707 146.336279 Pressure (GPa) = 1.081502 0.988575 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.210044 1.193969 Potential energy (eV) = -1313.174579 -1313.158595 Total energy (eV) = -1311.964535 -1311.964625 Temperature (K) = 148.592199 146.618269 Pressure (GPa) = 0.918088 0.979764 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.920502 1.163584 Potential energy (eV) = -1312.884941 -1313.128189 Total energy (eV) = -1311.964440 -1311.964605 Temperature (K) = 113.036701 142.886984 Pressure (GPa) = 1.120856 0.995441 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205258 1.167752 Potential energy (eV) = -1313.170195 -1313.132390 Total energy (eV) = -1311.964936 -1311.964638 Temperature (K) = 148.004546 143.398740 Pressure (GPa) = 1.010489 0.996946 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.441220 1.192612 Potential energy (eV) = -1313.406444 -1313.157304 Total energy (eV) = -1311.965225 -1311.964691 Temperature (K) = 176.980346 146.451613 Pressure (GPa) = 0.766863 0.976029 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.986542 1.175440 Potential energy (eV) = -1312.950986 -1313.140110 Total energy (eV) = -1311.964444 -1311.964671 Temperature (K) = 121.146394 144.342845 Pressure (GPa) = 0.972958 0.975773 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320934 1.186632 Potential energy (eV) = -1313.286017 -1313.151334 Total energy (eV) = -1311.965083 -1311.964702 Temperature (K) = 162.209383 145.717194 Pressure (GPa) = 0.719746 0.956079 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.453971 1.205727 Potential energy (eV) = -1313.418865 -1313.170443 Total energy (eV) = -1311.964894 -1311.964716 Temperature (K) = 178.546210 148.062124 Pressure (GPa) = 0.784566 0.943828 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.301114 1.212086 Potential energy (eV) = -1313.266143 -1313.176823 Total energy (eV) = -1311.965029 -1311.964737 Temperature (K) = 159.775548 148.843019 Pressure (GPa) = 0.993286 0.947125 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.060130 1.202589 Potential energy (eV) = -1313.024739 -1313.167318 Total energy (eV) = -1311.964609 -1311.964729 Temperature (K) = 130.182951 147.676764 Pressure (GPa) = 0.989440 0.949770 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.879269 1.183570 Potential energy (eV) = -1312.843626 -1313.148277 Total energy (eV) = -1311.964358 -1311.964707 Temperature (K) = 107.973322 145.341268 Pressure (GPa) = 1.028713 0.954414 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.119990 1.180038 Potential energy (eV) = -1313.084675 -1313.144744 Total energy (eV) = -1311.964686 -1311.964706 Temperature (K) = 137.533599 144.907509 Pressure (GPa) = 0.959749 0.954710 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.299871 1.186345 Potential energy (eV) = -1313.264191 -1313.151031 Total energy (eV) = -1311.964320 -1311.964686 Temperature (K) = 159.622900 145.682003 Pressure (GPa) = 0.723905 0.942562 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.986908 1.176373 Potential energy (eV) = -1312.951535 -1313.141056 Total energy (eV) = -1311.964627 -1311.964683 Temperature (K) = 121.191350 144.457470 Pressure (GPa) = 0.961814 0.943525 ** Time : 1.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.069774 1.171297 Potential energy (eV) = -1313.034070 -1313.135961 Total energy (eV) = -1311.964296 -1311.964664 Temperature (K) = 131.367209 143.834124 Pressure (GPa) = 0.936151 0.943174 ** Time : 1.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237270 1.174296 Potential energy (eV) = -1313.202327 -1313.138978 Total energy (eV) = -1311.965057 -1311.964682 Temperature (K) = 151.935542 144.202371 Pressure (GPa) = 1.057719 0.948380 ** Time : 1.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.041590 1.168526 Potential energy (eV) = -1313.006283 -1313.133209 Total energy (eV) = -1311.964693 -1311.964682 Temperature (K) = 127.906234 143.493843 Pressure (GPa) = 1.147619 0.957043 ** Time : 1.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.385181 1.177553 Potential energy (eV) = -1313.350301 -1313.142254 Total energy (eV) = -1311.965120 -1311.964701 Temperature (K) = 170.098850 144.602385 Pressure (GPa) = 0.701409 0.946392 ** Time : 1.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471425 1.189308 Potential energy (eV) = -1313.436567 -1313.154027 Total energy (eV) = -1311.965142 -1311.964718 Temperature (K) = 180.689499 146.045870 Pressure (GPa) = 0.830841 0.941770 ** Time : 1.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.180230 1.188959 Potential energy (eV) = -1313.144648 -1313.153666 Total energy (eV) = -1311.964418 -1311.964707 Temperature (K) = 144.931116 146.002994 Pressure (GPa) = 0.974407 0.943025 ** Time : 1.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.239578 1.190834 Potential energy (eV) = -1313.204510 -1313.155549 Total energy (eV) = -1311.964932 -1311.964715 Temperature (K) = 152.218997 146.233217 Pressure (GPa) = 0.751248 0.935922 ** Time : 1.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261091 1.193343 Potential energy (eV) = -1313.225955 -1313.158064 Total energy (eV) = -1311.964864 -1311.964720 Temperature (K) = 154.860744 146.541343 Pressure (GPa) = 0.981088 0.937535 ** Time : 1.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.399438 1.200450 Potential energy (eV) = -1313.364346 -1313.165177 Total energy (eV) = -1311.964908 -1311.964727 Temperature (K) = 171.849607 147.414041 Pressure (GPa) = 0.976358 0.938874 ** Time : 1.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.386374 1.206647 Potential energy (eV) = -1313.351289 -1313.171380 Total energy (eV) = -1311.964915 -1311.964733 Temperature (K) = 170.245318 148.175084 Pressure (GPa) = 0.921631 0.938299 ** Time : 1.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.963007 1.198788 Potential energy (eV) = -1312.927414 -1313.163511 Total energy (eV) = -1311.964408 -1311.964723 Temperature (K) = 118.256266 147.209961 Pressure (GPa) = 1.137531 0.944726 ** Time : 1.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244243 1.200208 Potential energy (eV) = -1313.208795 -1313.164926 Total energy (eV) = -1311.964552 -1311.964717 Temperature (K) = 152.791805 147.384393 Pressure (GPa) = 0.800757 0.940227 ** Time : 1.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.533970 1.210322 Potential energy (eV) = -1313.499501 -1313.175064 Total energy (eV) = -1311.965531 -1311.964742 Temperature (K) = 188.369989 148.626381 Pressure (GPa) = 0.908841 0.939276 ** Time : 1.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.110919 1.207399 Potential energy (eV) = -1313.075393 -1313.172133 Total energy (eV) = -1311.964474 -1311.964734 Temperature (K) = 136.419800 148.267364 Pressure (GPa) = 1.100588 0.944020 ** Time : 1.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270392 1.209199 Potential energy (eV) = -1313.235524 -1313.173944 Total energy (eV) = -1311.965133 -1311.964746 Temperature (K) = 156.002816 148.488377 Pressure (GPa) = 0.865405 0.941774 ** Time : 1.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.157277 1.207756 Potential energy (eV) = -1313.122116 -1313.172504 Total energy (eV) = -1311.964839 -1311.964748 Temperature (K) = 142.112480 148.311269 Pressure (GPa) = 1.004024 0.943503 ** Time : 1.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080161 1.204308 Potential energy (eV) = -1313.044143 -1313.169035 Total energy (eV) = -1311.963981 -1311.964727 Temperature (K) = 132.642744 147.887795 Pressure (GPa) = 0.982158 0.944548 ** Time : 1.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.742714 1.218476 Potential energy (eV) = -1313.708835 -1313.183240 Total energy (eV) = -1311.966121 -1311.964764 Temperature (K) = 214.003515 149.627682 Pressure (GPa) = 0.661380 0.937096 ** Time : 1.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.195331 1.217883 Potential energy (eV) = -1313.159418 -1313.182630 Total energy (eV) = -1311.964087 -1311.964747 Temperature (K) = 146.785502 149.554806 Pressure (GPa) = 0.856940 0.935041 ** Time : 2.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.437754 1.223380 Potential energy (eV) = -1313.403151 -1313.188143 Total energy (eV) = -1311.965397 -1311.964763 Temperature (K) = 176.554731 150.229804 Pressure (GPa) = 0.924837 0.934786 ** Time : 2.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.015890 1.218319 Potential energy (eV) = -1312.980152 -1313.183070 Total energy (eV) = -1311.964261 -1311.964751 Temperature (K) = 124.750325 149.608353 Pressure (GPa) = 0.888165 0.933649 ** Time : 2.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.821221 1.208864 Potential energy (eV) = -1312.785338 -1313.173600 Total energy (eV) = -1311.964117 -1311.964736 Temperature (K) = 100.845144 148.447325 Pressure (GPa) = 0.940970 0.933823 ** Time : 2.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.417216 1.213710 Potential energy (eV) = -1313.382516 -1313.178458 Total energy (eV) = -1311.965300 -1311.964749 Temperature (K) = 174.032753 149.042335 Pressure (GPa) = 0.859508 0.932095 ** Time : 2.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314429 1.215999 Potential energy (eV) = -1313.279095 -1313.180746 Total energy (eV) = -1311.964666 -1311.964747 Temperature (K) = 161.410589 149.323431 Pressure (GPa) = 0.884568 0.931015 ** Time : 2.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.143296 1.214383 Potential energy (eV) = -1313.108185 -1313.179133 Total energy (eV) = -1311.964889 -1311.964750 Temperature (K) = 140.395622 149.125036 Pressure (GPa) = 0.992706 0.932385 ** Time : 2.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080981 1.211483 Potential energy (eV) = -1313.045531 -1313.176229 Total energy (eV) = -1311.964550 -1311.964746 Temperature (K) = 132.743380 148.768913 Pressure (GPa) = 0.875254 0.931143 ** Time : 2.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.992917 1.206833 Potential energy (eV) = -1312.957333 -1313.171571 Total energy (eV) = -1311.964416 -1311.964739 Temperature (K) = 121.929185 148.197855 Pressure (GPa) = 1.064202 0.933975 ** Time : 2.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.191198 1.206507 Potential energy (eV) = -1313.156080 -1313.171249 Total energy (eV) = -1311.964883 -1311.964742 Temperature (K) = 146.277877 148.157855 Pressure (GPa) = 1.092149 0.937270 ** Time : 2.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.161966 1.205598 Potential energy (eV) = -1313.126617 -1313.170338 Total energy (eV) = -1311.964651 -1311.964740 Temperature (K) = 142.688237 148.046230 Pressure (GPa) = 0.935479 0.937233 ** Time : 2.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.027019 1.202026 Potential energy (eV) = -1312.991507 -1313.166761 Total energy (eV) = -1311.964488 -1311.964735 Temperature (K) = 126.116947 147.607645 Pressure (GPa) = 0.971221 0.937913 ** Time : 2.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.307445 1.204093 Potential energy (eV) = -1313.272268 -1313.168830 Total energy (eV) = -1311.964822 -1311.964736 Temperature (K) = 160.552995 147.861475 Pressure (GPa) = 0.821685 0.935634 ** Time : 2.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.332844 1.206569 Potential energy (eV) = -1313.297431 -1313.171303 Total energy (eV) = -1311.964587 -1311.964734 Temperature (K) = 163.671897 148.165522 Pressure (GPa) = 0.740352 0.931879 ** Time : 2.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.316052 1.208635 Potential energy (eV) = -1313.281193 -1313.173376 Total energy (eV) = -1311.965141 -1311.964741 Temperature (K) = 161.609913 148.419189 Pressure (GPa) = 0.844450 0.930229 ** Time : 2.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237566 1.209171 Potential energy (eV) = -1313.202188 -1313.173910 Total energy (eV) = -1311.964622 -1311.964739 Temperature (K) = 151.971867 148.484980 Pressure (GPa) = 0.819084 0.928171 ** Time : 2.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.115091 1.207460 Potential energy (eV) = -1313.079877 -1313.172200 Total energy (eV) = -1311.964786 -1311.964740 Temperature (K) = 136.932127 148.274928 Pressure (GPa) = 1.128150 0.931807 ** Time : 2.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.054033 1.204721 Potential energy (eV) = -1313.018547 -1313.169456 Total energy (eV) = -1311.964514 -1311.964736 Temperature (K) = 129.434186 147.938486 Pressure (GPa) = 1.021752 0.933413 ** Time : 2.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297079 1.206341 Potential energy (eV) = -1313.261846 -1313.171077 Total energy (eV) = -1311.964767 -1311.964736 Temperature (K) = 159.280048 148.137461 Pressure (GPa) = 0.760049 0.930371 ** Time : 2.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466734 1.210830 Potential energy (eV) = -1313.431926 -1313.175575 Total energy (eV) = -1311.965193 -1311.964744 Temperature (K) = 180.113440 148.688771 Pressure (GPa) = 0.907872 0.929984 ** Time : 2.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.327379 1.212806 Potential energy (eV) = -1313.291905 -1313.177546 Total energy (eV) = -1311.964526 -1311.964741 Temperature (K) = 163.000842 148.931348 Pressure (GPa) = 0.775781 0.927370 ** Time : 3.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.109274 1.211080 Potential energy (eV) = -1313.074006 -1313.175821 Total energy (eV) = -1311.964733 -1311.964740 Temperature (K) = 136.217690 148.719454 Pressure (GPa) = 0.912252 0.927118 ** Time : 3.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.057557 1.208563 Potential energy (eV) = -1313.022032 -1313.173300 Total energy (eV) = -1311.964475 -1311.964736 Temperature (K) = 129.866930 148.410396 Pressure (GPa) = 1.130232 0.930448 ** Time : 3.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.307600 1.210161 Potential energy (eV) = -1313.272350 -1313.174897 Total energy (eV) = -1311.964749 -1311.964736 Temperature (K) = 160.572016 148.606551 Pressure (GPa) = 1.066238 0.932638 ** Time : 3.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.467593 1.214247 Potential energy (eV) = -1313.432574 -1313.178987 Total energy (eV) = -1311.964982 -1311.964740 Temperature (K) = 180.218923 149.108335 Pressure (GPa) = 0.898935 0.932103 ** Time : 3.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.253764 1.214865 Potential energy (eV) = -1313.218456 -1313.179604 Total energy (eV) = -1311.964692 -1311.964739 Temperature (K) = 153.961001 149.184158 Pressure (GPa) = 0.927271 0.932027 ** Time : 3.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.214030 1.214852 Potential energy (eV) = -1313.178602 -1313.179589 Total energy (eV) = -1311.964572 -1311.964737 Temperature (K) = 149.081655 149.182581 Pressure (GPa) = 0.941651 0.932175 ** Time : 3.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.272203 1.215721 Potential energy (eV) = -1313.236856 -1313.180456 Total energy (eV) = -1311.964653 -1311.964736 Temperature (K) = 156.225280 149.289288 Pressure (GPa) = 0.982334 0.932935 ** Time : 3.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.223848 1.215842 Potential energy (eV) = -1313.188489 -1313.180576 Total energy (eV) = -1311.964641 -1311.964734 Temperature (K) = 150.287324 149.304185 Pressure (GPa) = 0.965034 0.933415 ** Time : 3.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297919 1.217049 Potential energy (eV) = -1313.262786 -1313.181785 Total energy (eV) = -1311.964868 -1311.964736 Temperature (K) = 159.383135 149.452404 Pressure (GPa) = 0.906918 0.933025 ** Time : 3.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358338 1.219097 Potential energy (eV) = -1313.323260 -1313.183836 Total energy (eV) = -1311.964923 -1311.964739 Temperature (K) = 166.802510 149.703855 Pressure (GPa) = 0.869318 0.932102 ** Time : 3.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.138600 1.217947 Potential energy (eV) = -1313.102938 -1313.182680 Total energy (eV) = -1311.964338 -1311.964733 Temperature (K) = 139.818949 149.562642 Pressure (GPa) = 0.998179 0.933046 ** Time : 3.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270845 1.218692 Potential energy (eV) = -1313.235703 -1313.183427 Total energy (eV) = -1311.964858 -1311.964735 Temperature (K) = 156.058458 149.654133 Pressure (GPa) = 0.796866 0.931128 ** Time : 3.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.175170 1.218087 Potential energy (eV) = -1313.139691 -1313.182819 Total energy (eV) = -1311.964522 -1311.964732 Temperature (K) = 144.309665 149.579904 Pressure (GPa) = 0.899891 0.930694 ** Time : 3.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362297 1.220063 Potential energy (eV) = -1313.327182 -1313.184797 Total energy (eV) = -1311.964885 -1311.964734 Temperature (K) = 167.288754 149.822491 Pressure (GPa) = 0.991545 0.931527 ** Time : 3.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.223724 1.220112 Potential energy (eV) = -1313.188555 -1313.184848 Total energy (eV) = -1311.964832 -1311.964735 Temperature (K) = 150.272054 149.828566 Pressure (GPa) = 0.978502 0.932162 ** Time : 3.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.941532 1.216398 Potential energy (eV) = -1312.905863 -1313.181128 Total energy (eV) = -1311.964332 -1311.964730 Temperature (K) = 115.619163 149.372441 Pressure (GPa) = 0.996229 0.933016 ** Time : 3.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.273143 1.217144 Potential energy (eV) = -1313.238084 -1313.181877 Total energy (eV) = -1311.964941 -1311.964733 Temperature (K) = 156.340666 149.464128 Pressure (GPa) = 0.793018 0.931174 ** Time : 3.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.269712 1.217827 Potential energy (eV) = -1313.234381 -1313.182559 Total energy (eV) = -1311.964668 -1311.964732 Temperature (K) = 155.919396 149.547962 Pressure (GPa) = 0.845789 0.930065 ** Time : 3.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167868 1.217187 Potential energy (eV) = -1313.132538 -1313.181918 Total energy (eV) = -1311.964671 -1311.964731 Temperature (K) = 143.412976 149.469309 Pressure (GPa) = 0.906730 0.929766 ** Time : 3.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.041710 1.214965 Potential energy (eV) = -1313.006425 -1313.179696 Total energy (eV) = -1311.964714 -1311.964731 Temperature (K) = 127.921010 149.196546 Pressure (GPa) = 1.043220 0.931202 ** Time : 4.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.031100 1.212667 Potential energy (eV) = -1312.995532 -1313.177394 Total energy (eV) = -1311.964432 -1311.964727 Temperature (K) = 126.618036 148.914314 Pressure (GPa) = 1.060934 0.932824 ** Time : 4.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207025 1.212597 Potential energy (eV) = -1313.171693 -1313.177324 Total energy (eV) = -1311.964668 -1311.964726 Temperature (K) = 148.221485 148.905761 Pressure (GPa) = 0.873140 0.932087 ** Time : 4.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.331009 1.214041 Potential energy (eV) = -1313.296039 -1313.178772 Total energy (eV) = -1311.965030 -1311.964730 Temperature (K) = 163.446548 149.083087 Pressure (GPa) = 0.760864 0.929999 ** Time : 4.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.141624 1.213169 Potential energy (eV) = -1313.105908 -1313.177894 Total energy (eV) = -1311.964283 -1311.964725 Temperature (K) = 140.190317 148.975946 Pressure (GPa) = 0.849520 0.929029 ** Time : 4.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366042 1.214989 Potential energy (eV) = -1313.331197 -1313.179719 Total energy (eV) = -1311.965154 -1311.964730 Temperature (K) = 167.748650 149.199430 Pressure (GPa) = 0.854760 0.928145 ** Time : 4.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.102953 1.213671 Potential energy (eV) = -1313.067340 -1313.178397 Total energy (eV) = -1311.964386 -1311.964726 Temperature (K) = 135.441545 149.037573 Pressure (GPa) = 0.986770 0.928835 ** Time : 4.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.126114 1.212653 Potential energy (eV) = -1313.090975 -1313.177380 Total energy (eV) = -1311.964862 -1311.964727 Temperature (K) = 138.285631 148.912550 Pressure (GPa) = 0.975638 0.929379 ** Time : 4.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.291539 1.213559 Potential energy (eV) = -1313.256401 -1313.178288 Total energy (eV) = -1311.964863 -1311.964729 Temperature (K) = 158.599689 149.023897 Pressure (GPa) = 0.941354 0.929517 ** Time : 4.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.268234 1.214181 Potential energy (eV) = -1313.232780 -1313.178908 Total energy (eV) = -1311.964547 -1311.964727 Temperature (K) = 155.737850 149.100191 Pressure (GPa) = 0.998050 0.930296 ** Time : 4.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.176622 1.213759 Potential energy (eV) = -1313.141578 -1313.178488 Total energy (eV) = -1311.964955 -1311.964729 Temperature (K) = 144.488074 149.048370 Pressure (GPa) = 0.898716 0.929941 ** Time : 4.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.146039 1.213006 Potential energy (eV) = -1313.110592 -1313.177734 Total energy (eV) = -1311.964553 -1311.964728 Temperature (K) = 140.732445 148.955971 Pressure (GPa) = 0.862022 0.929186 ** Time : 4.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.342366 1.214428 Potential energy (eV) = -1313.307444 -1313.179159 Total energy (eV) = -1311.965077 -1311.964731 Temperature (K) = 164.841269 149.130534 Pressure (GPa) = 0.992641 0.929883 ** Time : 4.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.330063 1.215685 Potential energy (eV) = -1313.295059 -1313.180419 Total energy (eV) = -1311.964996 -1311.964734 Temperature (K) = 163.330433 149.284881 Pressure (GPa) = 1.033879 0.931014 ** Time : 4.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.107552 1.214522 Potential energy (eV) = -1313.072018 -1313.179253 Total energy (eV) = -1311.964465 -1311.964731 Temperature (K) = 136.006305 149.142101 Pressure (GPa) = 0.914752 0.930839 ** Time : 4.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.127911 1.213601 Potential energy (eV) = -1313.092597 -1313.178332 Total energy (eV) = -1311.964686 -1311.964731 Temperature (K) = 138.506346 149.028954 Pressure (GPa) = 0.925788 0.930785 ** Time : 4.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320126 1.214722 Potential energy (eV) = -1313.284776 -1313.179452 Total energy (eV) = -1311.964650 -1311.964730 Temperature (K) = 162.110127 149.166651 Pressure (GPa) = 0.854436 0.929982 ** Time : 4.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471025 1.217392 Potential energy (eV) = -1313.436117 -1313.182126 Total energy (eV) = -1311.965093 -1311.964734 Temperature (K) = 180.640356 149.494502 Pressure (GPa) = 0.800860 0.928636 ** Time : 4.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.380224 1.219070 Potential energy (eV) = -1313.345298 -1313.183808 Total energy (eV) = -1311.965074 -1311.964737 Temperature (K) = 169.490179 149.700643 Pressure (GPa) = 0.885578 0.928193 ** Time : 4.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357727 1.220485 Potential energy (eV) = -1313.322492 -1313.185223 Total energy (eV) = -1311.964765 -1311.964738 Temperature (K) = 166.727551 149.874387 Pressure (GPa) = 0.779333 0.926674 ** Time : 4.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.274229 1.221028 Potential energy (eV) = -1313.239097 -1313.185767 Total energy (eV) = -1311.964868 -1311.964739 Temperature (K) = 156.474041 149.941050 Pressure (GPa) = 0.908970 0.926495 ** Time : 5.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.017936 1.218997 Potential energy (eV) = -1312.982324 -1313.183733 Total energy (eV) = -1311.964388 -1311.964735 Temperature (K) = 125.001472 149.691654 Pressure (GPa) = 0.944128 0.926671 Molecular dynamics production : ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337337 1.337337 Potential energy (eV) = -1313.302463 -1313.302463 Total energy (eV) = -1311.965125 -1311.965125 Temperature (K) = 164.223694 164.223694 Pressure (GPa) = 0.799151 0.799151 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.379686 1.358512 Potential energy (eV) = -1313.345003 -1313.323733 Total energy (eV) = -1311.965317 -1311.965221 Temperature (K) = 169.424045 166.823870 Pressure (GPa) = 0.984829 0.891990 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.142339 1.286454 Potential energy (eV) = -1313.106917 -1313.251461 Total energy (eV) = -1311.964578 -1311.965007 Temperature (K) = 140.278144 157.975294 Pressure (GPa) = 0.964208 0.916063 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.174330 1.258423 Potential energy (eV) = -1313.139414 -1313.223449 Total energy (eV) = -1311.965084 -1311.965026 Temperature (K) = 144.206617 154.533125 Pressure (GPa) = 0.888874 0.909265 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.970821 1.200903 Potential energy (eV) = -1312.934991 -1313.165758 Total energy (eV) = -1311.964171 -1311.964855 Temperature (K) = 119.215826 147.469665 Pressure (GPa) = 1.009858 0.929384 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.375246 1.229960 Potential energy (eV) = -1313.340459 -1313.194875 Total energy (eV) = -1311.965213 -1311.964915 Temperature (K) = 168.878877 151.037867 Pressure (GPa) = 0.857623 0.917424 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.188567 1.224047 Potential energy (eV) = -1313.153250 -1313.188928 Total energy (eV) = -1311.964683 -1311.964882 Temperature (K) = 145.954907 150.311730 Pressure (GPa) = 0.908663 0.916172 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.003554 1.196485 Potential energy (eV) = -1312.968035 -1313.161317 Total energy (eV) = -1311.964480 -1311.964831 Temperature (K) = 123.235492 146.927200 Pressure (GPa) = 0.932559 0.918221 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.273169 1.205006 Potential energy (eV) = -1313.237956 -1313.169832 Total energy (eV) = -1311.964786 -1311.964826 Temperature (K) = 156.343933 147.973504 Pressure (GPa) = 0.848164 0.910436 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.165080 1.201013 Potential energy (eV) = -1313.129532 -1313.165802 Total energy (eV) = -1311.964452 -1311.964789 Temperature (K) = 143.070646 147.483218 Pressure (GPa) = 0.898681 0.909261 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.231912 1.203822 Potential energy (eV) = -1313.196704 -1313.168611 Total energy (eV) = -1311.964792 -1311.964789 Temperature (K) = 151.277520 147.828155 Pressure (GPa) = 0.807711 0.900029 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356412 1.216538 Potential energy (eV) = -1313.321685 -1313.181367 Total energy (eV) = -1311.965273 -1311.964830 Temperature (K) = 166.565989 149.389641 Pressure (GPa) = 0.756188 0.888042 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.112480 1.208533 Potential energy (eV) = -1313.077062 -1313.173344 Total energy (eV) = -1311.964582 -1311.964810 Temperature (K) = 136.611466 148.406704 Pressure (GPa) = 1.008392 0.897300 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.230603 1.210110 Potential energy (eV) = -1313.195624 -1313.174935 Total energy (eV) = -1311.965022 -1311.964826 Temperature (K) = 151.116766 148.600280 Pressure (GPa) = 0.972527 0.902673 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.128655 1.204679 Potential energy (eV) = -1313.093392 -1313.169499 Total energy (eV) = -1311.964737 -1311.964820 Temperature (K) = 138.597727 147.933443 Pressure (GPa) = 0.828383 0.897721 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.114032 1.199014 Potential energy (eV) = -1313.078588 -1313.163817 Total energy (eV) = -1311.964556 -1311.964803 Temperature (K) = 136.802039 147.237731 Pressure (GPa) = 0.916801 0.898913 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.332034 1.206839 Potential energy (eV) = -1313.297082 -1313.171656 Total energy (eV) = -1311.965049 -1311.964818 Temperature (K) = 163.572421 148.198595 Pressure (GPa) = 0.896999 0.898801 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.999622 1.195327 Potential energy (eV) = -1312.964047 -1313.160122 Total energy (eV) = -1311.964425 -1311.964796 Temperature (K) = 122.752596 146.784928 Pressure (GPa) = 1.009614 0.904957 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.137501 1.192283 Potential energy (eV) = -1313.102295 -1313.157079 Total energy (eV) = -1311.964793 -1311.964796 Temperature (K) = 139.684030 146.411197 Pressure (GPa) = 0.907682 0.905100 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.296640 1.197501 Potential energy (eV) = -1313.261517 -1313.162301 Total energy (eV) = -1311.964878 -1311.964800 Temperature (K) = 159.226064 147.051940 Pressure (GPa) = 0.963510 0.908021 ** Time : 1.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.136577 1.194600 Potential energy (eV) = -1313.100776 -1313.159371 Total energy (eV) = -1311.964199 -1311.964771 Temperature (K) = 139.570531 146.695682 Pressure (GPa) = 1.069897 0.915729 ** Time : 1.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.260861 1.197612 Potential energy (eV) = -1313.225784 -1313.162390 Total energy (eV) = -1311.964923 -1311.964778 Temperature (K) = 154.832487 147.065537 Pressure (GPa) = 0.903114 0.915156 ** Time : 1.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.170224 1.196421 Potential energy (eV) = -1313.134637 -1313.161183 Total energy (eV) = -1311.964413 -1311.964762 Temperature (K) = 143.702294 146.919309 Pressure (GPa) = 0.913226 0.915072 ** Time : 1.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340686 1.202432 Potential energy (eV) = -1313.305609 -1313.167201 Total energy (eV) = -1311.964923 -1311.964769 Temperature (K) = 164.634902 147.657459 Pressure (GPa) = 0.928731 0.915641 ** Time : 1.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.440722 1.211964 Potential energy (eV) = -1313.405869 -1313.176748 Total energy (eV) = -1311.965147 -1311.964784 Temperature (K) = 176.919190 148.827928 Pressure (GPa) = 0.879822 0.914208 ** Time : 1.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.251596 1.213488 Potential energy (eV) = -1313.216292 -1313.178269 Total energy (eV) = -1311.964696 -1311.964781 Temperature (K) = 153.694750 149.015114 Pressure (GPa) = 0.908094 0.913973 ** Time : 1.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.316533 1.217304 Potential energy (eV) = -1313.281615 -1313.182096 Total energy (eV) = -1311.965082 -1311.964792 Temperature (K) = 161.668918 149.483773 Pressure (GPa) = 0.955386 0.915507 ** Time : 1.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345994 1.221900 Potential energy (eV) = -1313.310732 -1313.186690 Total energy (eV) = -1311.964738 -1311.964790 Temperature (K) = 165.286733 150.048165 Pressure (GPa) = 0.954627 0.916904 ** Time : 1.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.328123 1.225563 Potential energy (eV) = -1313.293151 -1313.190361 Total energy (eV) = -1311.965029 -1311.964798 Temperature (K) = 163.092132 150.497957 Pressure (GPa) = 0.941663 0.917758 ** Time : 1.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336256 1.229253 Potential energy (eV) = -1313.301322 -1313.194060 Total energy (eV) = -1311.965066 -1311.964807 Temperature (K) = 164.090852 150.951053 Pressure (GPa) = 0.873286 0.916275 ** Time : 1.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.192100 1.228055 Potential energy (eV) = -1313.156546 -1313.192850 Total energy (eV) = -1311.964446 -1311.964795 Temperature (K) = 146.388705 150.803881 Pressure (GPa) = 0.987371 0.918569 ** Time : 1.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.158785 1.225890 Potential energy (eV) = -1313.123632 -1313.190687 Total energy (eV) = -1311.964847 -1311.964797 Temperature (K) = 142.297643 150.538061 Pressure (GPa) = 1.150171 0.925806 ** Time : 1.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.092737 1.221855 Potential energy (eV) = -1313.057053 -1313.186637 Total energy (eV) = -1311.964316 -1311.964782 Temperature (K) = 134.187022 150.042575 Pressure (GPa) = 0.826351 0.922793 ** Time : 1.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.242484 1.222462 Potential energy (eV) = -1313.207430 -1313.187249 Total energy (eV) = -1311.964947 -1311.964787 Temperature (K) = 152.575756 150.117080 Pressure (GPa) = 0.923093 0.922801 ** Time : 1.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323524 1.225349 Potential energy (eV) = -1313.288234 -1313.190134 Total energy (eV) = -1311.964710 -1311.964785 Temperature (K) = 162.527447 150.471662 Pressure (GPa) = 1.017656 0.925512 ** Time : 1.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.293975 1.227255 Potential energy (eV) = -1313.258644 -1313.192037 Total energy (eV) = -1311.964669 -1311.964782 Temperature (K) = 158.898877 150.705751 Pressure (GPa) = 0.913501 0.925178 ** Time : 1.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.074022 1.223114 Potential energy (eV) = -1313.038639 -1313.187891 Total energy (eV) = -1311.964617 -1311.964777 Temperature (K) = 131.888873 150.197187 Pressure (GPa) = 0.948224 0.925801 ** Time : 1.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.049729 1.218551 Potential energy (eV) = -1313.014093 -1313.183318 Total energy (eV) = -1311.964364 -1311.964766 Temperature (K) = 128.905700 149.636885 Pressure (GPa) = 1.024229 0.928391 ** Time : 1.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.250508 1.219371 Potential energy (eV) = -1313.215352 -1313.184139 Total energy (eV) = -1311.964845 -1311.964768 Temperature (K) = 153.561096 149.737505 Pressure (GPa) = 0.969977 0.929457 ** Time : 2.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.247542 1.220075 Potential energy (eV) = -1313.212274 -1313.184842 Total energy (eV) = -1311.964733 -1311.964768 Temperature (K) = 153.196891 149.823990 Pressure (GPa) = 0.859086 0.927698 ** Time : 2.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.220837 1.220094 Potential energy (eV) = -1313.185709 -1313.184864 Total energy (eV) = -1311.964872 -1311.964770 Temperature (K) = 149.917577 149.826273 Pressure (GPa) = 0.790189 0.924344 ** Time : 2.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167623 1.218844 Potential energy (eV) = -1313.132307 -1313.183612 Total energy (eV) = -1311.964683 -1311.964768 Temperature (K) = 143.382950 149.672860 Pressure (GPa) = 0.906473 0.923919 ** Time : 2.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.140357 1.217019 Potential energy (eV) = -1313.104824 -1313.181780 Total energy (eV) = -1311.964467 -1311.964761 Temperature (K) = 140.034650 149.448716 Pressure (GPa) = 0.968759 0.924961 ** Time : 2.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270553 1.218236 Potential energy (eV) = -1313.235525 -1313.183001 Total energy (eV) = -1311.964972 -1311.964766 Temperature (K) = 156.022700 149.598124 Pressure (GPa) = 0.932317 0.925129 ** Time : 2.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.136670 1.216423 Potential energy (eV) = -1313.101394 -1313.181188 Total energy (eV) = -1311.964724 -1311.964765 Temperature (K) = 139.581988 149.375544 Pressure (GPa) = 0.996942 0.926725 ** Time : 2.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100755 1.213909 Potential energy (eV) = -1313.065338 -1313.178669 Total energy (eV) = -1311.964582 -1311.964761 Temperature (K) = 135.171661 149.066764 Pressure (GPa) = 0.970997 0.927687 ** Time : 2.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.195520 1.213517 Potential energy (eV) = -1313.160280 -1313.178278 Total energy (eV) = -1311.964759 -1311.964761 Temperature (K) = 146.808726 149.018720 Pressure (GPa) = 0.927517 0.927683 ** Time : 2.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.083334 1.210805 Potential energy (eV) = -1313.047948 -1313.175563 Total energy (eV) = -1311.964615 -1311.964758 Temperature (K) = 133.032299 148.685670 Pressure (GPa) = 0.882630 0.926745 ** Time : 2.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270791 1.212029 Potential energy (eV) = -1313.235492 -1313.176786 Total energy (eV) = -1311.964701 -1311.964757 Temperature (K) = 156.051875 148.836001 Pressure (GPa) = 0.874785 0.925684 ** Time : 2.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.317858 1.214146 Potential energy (eV) = -1313.282782 -1313.178906 Total energy (eV) = -1311.964924 -1311.964760 Temperature (K) = 161.831637 149.095913 Pressure (GPa) = 0.992932 0.927029 ** Time : 2.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.179839 1.213473 Potential energy (eV) = -1313.144346 -1313.178228 Total energy (eV) = -1311.964508 -1311.964755 Temperature (K) = 144.883045 149.013308 Pressure (GPa) = 0.955403 0.927586 ** Time : 2.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.177972 1.212791 Potential energy (eV) = -1313.142799 -1313.177547 Total energy (eV) = -1311.964827 -1311.964756 Temperature (K) = 144.653811 148.929472 Pressure (GPa) = 0.933984 0.927709 ** Time : 2.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.146158 1.211533 Potential energy (eV) = -1313.110689 -1313.176286 Total energy (eV) = -1311.964531 -1311.964752 Temperature (K) = 140.747100 148.775087 Pressure (GPa) = 1.098254 0.930927 ** Time : 2.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.470988 1.216338 Potential energy (eV) = -1313.436033 -1313.181096 Total energy (eV) = -1311.965045 -1311.964758 Temperature (K) = 180.635854 149.365101 Pressure (GPa) = 0.872927 0.929852 ** Time : 2.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348469 1.218740 Potential energy (eV) = -1313.313411 -1313.183501 Total energy (eV) = -1311.964943 -1311.964761 Temperature (K) = 165.590595 149.660110 Pressure (GPa) = 0.892582 0.929175 ** Time : 2.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.166963 1.217816 Potential energy (eV) = -1313.131574 -1313.182574 Total energy (eV) = -1311.964611 -1311.964758 Temperature (K) = 143.301945 149.546572 Pressure (GPa) = 0.973890 0.929973 ** Time : 2.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.191243 1.217350 Potential energy (eV) = -1313.155874 -1313.182106 Total energy (eV) = -1311.964632 -1311.964756 Temperature (K) = 146.283421 149.489323 Pressure (GPa) = 1.059244 0.932241 ** Time : 2.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.318681 1.219097 Potential energy (eV) = -1313.283613 -1313.183856 Total energy (eV) = -1311.964932 -1311.964759 Temperature (K) = 161.932693 149.703864 Pressure (GPa) = 0.957637 0.932679 ** Time : 2.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.280463 1.220137 Potential energy (eV) = -1313.245352 -1313.184898 Total energy (eV) = -1311.964890 -1311.964761 Temperature (K) = 157.239548 149.831588 Pressure (GPa) = 0.981331 0.933504 ** Time : 3.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.279825 1.221132 Potential energy (eV) = -1313.244707 -1313.185895 Total energy (eV) = -1311.964882 -1311.964763 Temperature (K) = 157.161253 149.953749 Pressure (GPa) = 1.027949 0.935078 ** Time : 3.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184822 1.220536 Potential energy (eV) = -1313.149352 -1313.185296 Total energy (eV) = -1311.964530 -1311.964760 Temperature (K) = 145.494939 149.880654 Pressure (GPa) = 1.029858 0.936632 ** Time : 3.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.282619 1.221538 Potential energy (eV) = -1313.247427 -1313.186298 Total energy (eV) = -1311.964808 -1311.964760 Temperature (K) = 157.504330 150.003616 Pressure (GPa) = 0.987231 0.937448 ** Time : 3.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.225174 1.221595 Potential energy (eV) = -1313.189875 -1313.186355 Total energy (eV) = -1311.964701 -1311.964759 Temperature (K) = 150.450117 150.010703 Pressure (GPa) = 0.912792 0.937056 ** Time : 3.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.329089 1.223275 Potential energy (eV) = -1313.293843 -1313.188034 Total energy (eV) = -1311.964754 -1311.964759 Temperature (K) = 163.210750 150.216954 Pressure (GPa) = 0.941115 0.937120 ** Time : 3.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.396396 1.225938 Potential energy (eV) = -1313.361401 -1313.190701 Total energy (eV) = -1311.965005 -1311.964763 Temperature (K) = 171.476103 150.544018 Pressure (GPa) = 0.886077 0.936334 ** Time : 3.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.098512 1.224008 Potential energy (eV) = -1313.063058 -1313.188767 Total energy (eV) = -1311.964546 -1311.964760 Temperature (K) = 134.896223 150.306930 Pressure (GPa) = 0.959360 0.936683 ** Time : 3.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.079568 1.221852 Potential energy (eV) = -1313.043968 -1313.186606 Total energy (eV) = -1311.964400 -1311.964754 Temperature (K) = 132.569881 150.042198 Pressure (GPa) = 0.969295 0.937170 ** Time : 3.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373975 1.224089 Potential energy (eV) = -1313.339205 -1313.188850 Total energy (eV) = -1311.965230 -1311.964761 Temperature (K) = 168.722812 150.316913 Pressure (GPa) = 0.933460 0.937115 ** Time : 3.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.218051 1.224001 Potential energy (eV) = -1313.182595 -1313.188760 Total energy (eV) = -1311.964544 -1311.964758 Temperature (K) = 149.575456 150.306167 Pressure (GPa) = 0.967445 0.937555 ** Time : 3.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.182265 1.223405 Potential energy (eV) = -1313.147344 -1313.188168 Total energy (eV) = -1311.965079 -1311.964763 Temperature (K) = 145.180978 150.232950 Pressure (GPa) = 0.922851 0.937345 ** Time : 3.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.099677 1.221663 Potential energy (eV) = -1313.064249 -1313.186423 Total energy (eV) = -1311.964572 -1311.964760 Temperature (K) = 135.039260 150.018955 Pressure (GPa) = 0.941780 0.937407 ** Time : 3.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.075867 1.219638 Potential energy (eV) = -1313.040479 -1313.184396 Total energy (eV) = -1311.964612 -1311.964758 Temperature (K) = 132.115406 149.770294 Pressure (GPa) = 0.971543 0.937882 ** Time : 3.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338821 1.221270 Potential energy (eV) = -1313.304097 -1313.186035 Total energy (eV) = -1311.965276 -1311.964765 Temperature (K) = 164.405853 149.970781 Pressure (GPa) = 0.807550 0.936096 ** Time : 3.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.018020 1.218524 Potential energy (eV) = -1312.982211 -1313.183281 Total energy (eV) = -1311.964191 -1311.964757 Temperature (K) = 125.011844 149.633498 Pressure (GPa) = 1.049627 0.937630 ** Time : 3.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.293687 1.219526 Potential energy (eV) = -1313.258834 -1313.184288 Total energy (eV) = -1311.965147 -1311.964763 Temperature (K) = 158.863498 149.756565 Pressure (GPa) = 0.962304 0.937959 ** Time : 3.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.067303 1.217523 Potential energy (eV) = -1313.031622 -1313.182280 Total energy (eV) = -1311.964320 -1311.964757 Temperature (K) = 131.063715 149.510606 Pressure (GPa) = 0.872010 0.937092 ** Time : 3.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.062056 1.215504 Potential energy (eV) = -1313.026785 -1313.180260 Total energy (eV) = -1311.964729 -1311.964756 Temperature (K) = 130.419452 149.262669 Pressure (GPa) = 0.904587 0.936669 ** Time : 3.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.280064 1.216332 Potential energy (eV) = -1313.244948 -1313.181090 Total energy (eV) = -1311.964884 -1311.964758 Temperature (K) = 157.190599 149.364310 Pressure (GPa) = 0.834350 0.935358 ** Time : 3.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359204 1.218140 Potential energy (eV) = -1313.324180 -1313.182901 Total energy (eV) = -1311.964976 -1311.964761 Temperature (K) = 166.908934 149.586393 Pressure (GPa) = 0.867898 0.934504 ** Time : 4.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261955 1.218688 Potential energy (eV) = -1313.226795 -1313.183450 Total energy (eV) = -1311.964840 -1311.964762 Temperature (K) = 154.966774 149.653648 Pressure (GPa) = 0.927513 0.934416 ** Time : 4.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.146175 1.217793 Potential energy (eV) = -1313.110930 -1313.182554 Total energy (eV) = -1311.964754 -1311.964762 Temperature (K) = 140.749179 149.543716 Pressure (GPa) = 0.880387 0.933749 ** Time : 4.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.171280 1.217225 Potential energy (eV) = -1313.135942 -1313.181986 Total energy (eV) = -1311.964662 -1311.964761 Temperature (K) = 143.832009 149.474061 Pressure (GPa) = 0.859581 0.932845 ** Time : 4.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.287062 1.218067 Potential energy (eV) = -1313.251970 -1313.182829 Total energy (eV) = -1311.964908 -1311.964762 Temperature (K) = 158.049876 149.577385 Pressure (GPa) = 0.931528 0.932829 ** Time : 4.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.290635 1.218931 Potential energy (eV) = -1313.255687 -1313.183696 Total energy (eV) = -1311.965052 -1311.964766 Temperature (K) = 158.488684 149.683471 Pressure (GPa) = 0.940065 0.932915 ** Time : 4.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.092767 1.217446 Potential energy (eV) = -1313.057457 -1313.182211 Total energy (eV) = -1311.964691 -1311.964765 Temperature (K) = 134.190658 149.501203 Pressure (GPa) = 1.018659 0.933924 ** Time : 4.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.286843 1.218253 Potential energy (eV) = -1313.251936 -1313.183022 Total energy (eV) = -1311.965093 -1311.964769 Temperature (K) = 158.023041 149.600294 Pressure (GPa) = 0.950814 0.934120 ** Time : 4.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.268972 1.218836 Potential energy (eV) = -1313.233678 -1313.183604 Total energy (eV) = -1311.964706 -1311.964768 Temperature (K) = 155.828531 149.671883 Pressure (GPa) = 0.879325 0.933490 ** Time : 4.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314760 1.219926 Potential energy (eV) = -1313.279743 -1313.184697 Total energy (eV) = -1311.964983 -1311.964770 Temperature (K) = 161.451262 149.805740 Pressure (GPa) = 0.916480 0.933297 ** Time : 4.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354191 1.221435 Potential energy (eV) = -1313.319061 -1313.186206 Total energy (eV) = -1311.964870 -1311.964772 Temperature (K) = 166.293313 149.990993 Pressure (GPa) = 0.864477 0.932524 ** Time : 4.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.217994 1.221397 Potential energy (eV) = -1313.182774 -1313.186168 Total energy (eV) = -1311.964780 -1311.964772 Temperature (K) = 149.568475 149.986299 Pressure (GPa) = 0.985761 0.933115 ** Time : 4.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.199696 1.221158 Potential energy (eV) = -1313.164553 -1313.185931 Total energy (eV) = -1311.964857 -1311.964773 Temperature (K) = 147.321530 149.957015 Pressure (GPa) = 0.935099 0.933137 ** Time : 4.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.266481 1.221651 Potential energy (eV) = -1313.231248 -1313.186423 Total energy (eV) = -1311.964766 -1311.964772 Temperature (K) = 155.522652 150.017512 Pressure (GPa) = 0.844798 0.932177 ** Time : 4.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.389643 1.223457 Potential energy (eV) = -1313.354639 -1313.188232 Total energy (eV) = -1311.964996 -1311.964775 Temperature (K) = 170.646791 150.239332 Pressure (GPa) = 0.874446 0.931556 ** Time : 4.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.415798 1.225503 Potential energy (eV) = -1313.380713 -1313.190280 Total energy (eV) = -1311.964915 -1311.964776 Temperature (K) = 173.858543 150.490600 Pressure (GPa) = 0.810501 0.930268 ** Time : 4.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.242561 1.225683 Potential energy (eV) = -1313.207265 -1313.190459 Total energy (eV) = -1311.964704 -1311.964776 Temperature (K) = 152.585261 150.512649 Pressure (GPa) = 0.861308 0.929543 ** Time : 4.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.158502 1.224983 Potential energy (eV) = -1313.123411 -1313.189760 Total energy (eV) = -1311.964908 -1311.964777 Temperature (K) = 142.262946 150.426715 Pressure (GPa) = 0.951080 0.929767 ** Time : 4.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.203882 1.224766 Potential energy (eV) = -1313.168469 -1313.189541 Total energy (eV) = -1311.964587 -1311.964775 Temperature (K) = 147.835558 150.400002 Pressure (GPa) = 0.886260 0.929318 ** Time : 4.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244480 1.224967 Potential energy (eV) = -1313.209492 -1313.189744 Total energy (eV) = -1311.965012 -1311.964777 Temperature (K) = 152.820920 150.424705 Pressure (GPa) = 0.984734 0.929884 ** Time : 4.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.166224 1.224373 Potential energy (eV) = -1313.130882 -1313.189150 Total energy (eV) = -1311.964659 -1311.964776 Temperature (K) = 143.211114 150.351840 Pressure (GPa) = 0.884067 0.929421 ** Time : 5.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.168421 1.223814 Potential energy (eV) = -1313.133289 -1313.188591 Total energy (eV) = -1311.964868 -1311.964777 Temperature (K) = 143.480988 150.283132 Pressure (GPa) = 0.778893 0.927916 ** Time : 5.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205001 1.223628 Potential energy (eV) = -1313.169836 -1313.188405 Total energy (eV) = -1311.964835 -1311.964778 Temperature (K) = 147.972922 150.260258 Pressure (GPa) = 0.897000 0.927610 ** Time : 5.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.232395 1.223714 Potential energy (eV) = -1313.197164 -1313.188491 Total energy (eV) = -1311.964769 -1311.964778 Temperature (K) = 151.336881 150.270814 Pressure (GPa) = 0.866322 0.927009 ** Time : 5.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.251174 1.223980 Potential energy (eV) = -1313.216104 -1313.188759 Total energy (eV) = -1311.964930 -1311.964779 Temperature (K) = 153.642910 150.303552 Pressure (GPa) = 0.857008 0.926329 ** Time : 5.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.077324 1.222570 Potential energy (eV) = -1313.041929 -1313.187348 Total energy (eV) = -1311.964606 -1311.964777 Temperature (K) = 132.294276 150.130386 Pressure (GPa) = 1.012431 0.927157 ** Time : 5.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.097016 1.221374 Potential energy (eV) = -1313.061455 -1313.186149 Total energy (eV) = -1311.964440 -1311.964774 Temperature (K) = 134.712424 149.983549 Pressure (GPa) = 0.941958 0.927298 ** Time : 5.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.157328 1.220770 Potential energy (eV) = -1313.122198 -1313.185545 Total energy (eV) = -1311.964871 -1311.964775 Temperature (K) = 142.118693 149.909352 Pressure (GPa) = 0.911280 0.927147 ** Time : 5.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.133243 1.219952 Potential energy (eV) = -1313.097781 -1313.184725 Total energy (eV) = -1311.964537 -1311.964773 Temperature (K) = 139.161174 149.808902 Pressure (GPa) = 0.810102 0.926053 ** Time : 5.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323145 1.220908 Potential energy (eV) = -1313.288019 -1313.185681 Total energy (eV) = -1311.964874 -1311.964774 Temperature (K) = 162.480917 149.926235 Pressure (GPa) = 0.811223 0.924990 ** Time : 5.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.180313 1.220535 Potential energy (eV) = -1313.145140 -1313.185309 Total energy (eV) = -1311.964827 -1311.964774 Temperature (K) = 144.941296 149.880502 Pressure (GPa) = 0.931405 0.925049 ** Time : 5.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.016810 1.218683 Potential energy (eV) = -1312.981026 -1313.183452 Total energy (eV) = -1311.964216 -1311.964769 Temperature (K) = 124.863208 149.653072 Pressure (GPa) = 0.917579 0.924981 ** Time : 5.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167262 1.218220 Potential energy (eV) = -1313.132434 -1313.182993 Total energy (eV) = -1311.965172 -1311.964773 Temperature (K) = 143.338571 149.596184 Pressure (GPa) = 0.922126 0.924955 ** Time : 5.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.117338 1.217319 Potential energy (eV) = -1313.081659 -1313.182088 Total energy (eV) = -1311.964321 -1311.964769 Temperature (K) = 137.208056 149.485576 Pressure (GPa) = 0.922283 0.924931 ** Time : 5.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.389231 1.218840 Potential energy (eV) = -1313.354585 -1313.183615 Total energy (eV) = -1311.965354 -1311.964774 Temperature (K) = 170.596243 149.672396 Pressure (GPa) = 0.950720 0.925159 ** Time : 5.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.186096 1.218553 Potential energy (eV) = -1313.150883 -1313.183327 Total energy (eV) = -1311.964787 -1311.964774 Temperature (K) = 145.651370 149.637124 Pressure (GPa) = 0.937541 0.925268 ** Time : 5.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.078092 1.217332 Potential energy (eV) = -1313.042516 -1313.182103 Total energy (eV) = -1311.964423 -1311.964771 Temperature (K) = 132.388685 149.487137 Pressure (GPa) = 0.894528 0.925001 ** Time : 5.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344790 1.218431 Potential energy (eV) = -1313.310061 -1313.183206 Total energy (eV) = -1311.965271 -1311.964775 Temperature (K) = 165.138869 149.622066 Pressure (GPa) = 0.883141 0.924640 ** Time : 5.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.233491 1.218559 Potential energy (eV) = -1313.198024 -1313.183333 Total energy (eV) = -1311.964533 -1311.964773 Temperature (K) = 151.471486 149.637873 Pressure (GPa) = 0.861987 0.924104 ** Time : 5.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325078 1.219462 Potential energy (eV) = -1313.290232 -1313.184239 Total energy (eV) = -1311.965154 -1311.964777 Temperature (K) = 162.718285 149.748724 Pressure (GPa) = 0.854636 0.923516 ** Time : 5.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292598 1.220077 Potential energy (eV) = -1313.257377 -1313.184853 Total energy (eV) = -1311.964779 -1311.964777 Temperature (K) = 158.729693 149.824194 Pressure (GPa) = 0.918200 0.923471 ** Time : 6.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.204467 1.219947 Potential energy (eV) = -1313.169015 -1313.184721 Total energy (eV) = -1311.964548 -1311.964775 Temperature (K) = 147.907303 149.808220 Pressure (GPa) = 0.984100 0.923976 ** Time : 6.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345354 1.220983 Potential energy (eV) = -1313.310438 -1313.185760 Total energy (eV) = -1311.965083 -1311.964777 Temperature (K) = 165.208186 149.935493 Pressure (GPa) = 0.850663 0.923370 ** Time : 6.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.203526 1.220840 Potential energy (eV) = -1313.167961 -1313.185614 Total energy (eV) = -1311.964436 -1311.964774 Temperature (K) = 147.791764 149.917921 Pressure (GPa) = 0.913855 0.923292 ** Time : 6.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356079 1.221939 Potential energy (eV) = -1313.321140 -1313.186716 Total energy (eV) = -1311.965061 -1311.964777 Temperature (K) = 166.525150 150.052939 Pressure (GPa) = 0.952310 0.923528 ** Time : 6.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.294285 1.222523 Potential energy (eV) = -1313.259160 -1313.187300 Total energy (eV) = -1311.964875 -1311.964778 Temperature (K) = 158.936966 150.124585 Pressure (GPa) = 0.859920 0.923015 ** Time : 6.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.188884 1.222254 Potential energy (eV) = -1313.153551 -1313.187030 Total energy (eV) = -1311.964668 -1311.964777 Temperature (K) = 145.993754 150.091538 Pressure (GPa) = 0.900808 0.922838 ** Time : 6.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323428 1.223057 Potential energy (eV) = -1313.288802 -1313.187838 Total energy (eV) = -1311.965374 -1311.964781 Temperature (K) = 162.515648 150.190142 Pressure (GPa) = 0.940207 0.922975 ** Time : 6.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207096 1.222931 Potential energy (eV) = -1313.171535 -1313.187710 Total energy (eV) = -1311.964440 -1311.964779 Temperature (K) = 148.230173 150.174709 Pressure (GPa) = 0.945938 0.923156 ** Time : 6.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237737 1.223047 Potential energy (eV) = -1313.203054 -1313.187830 Total energy (eV) = -1311.965317 -1311.964783 Temperature (K) = 151.992922 150.188914 Pressure (GPa) = 1.076160 0.924352 ** Time : 6.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.103518 1.222120 Potential energy (eV) = -1313.068048 -1313.186901 Total energy (eV) = -1311.964530 -1311.964781 Temperature (K) = 135.510899 150.075131 Pressure (GPa) = 0.941881 0.924488 ** Time : 6.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.266856 1.222464 Potential energy (eV) = -1313.231962 -1313.187248 Total energy (eV) = -1311.965106 -1311.964783 Temperature (K) = 155.568670 150.117389 Pressure (GPa) = 0.831680 0.923774 ** Time : 6.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314100 1.223164 Potential energy (eV) = -1313.278966 -1313.187948 Total energy (eV) = -1311.964866 -1311.964784 Temperature (K) = 161.370231 150.203289 Pressure (GPa) = 0.892407 0.923534 ** Time : 6.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.276243 1.223566 Potential energy (eV) = -1313.241151 -1313.188351 Total energy (eV) = -1311.964908 -1311.964785 Temperature (K) = 156.721325 150.252668 Pressure (GPa) = 0.832725 0.922846 ** Time : 6.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.140972 1.222945 Potential energy (eV) = -1313.105521 -1313.187728 Total energy (eV) = -1311.964548 -1311.964783 Temperature (K) = 140.110286 150.176409 Pressure (GPa) = 0.850369 0.922301 ** Time : 6.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.215145 1.222887 Potential energy (eV) = -1313.180016 -1313.187671 Total energy (eV) = -1311.964871 -1311.964784 Temperature (K) = 149.218602 150.169261 Pressure (GPa) = 0.932816 0.922380 ** Time : 6.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.182556 1.222588 Potential energy (eV) = -1313.147163 -1313.187370 Total energy (eV) = -1311.964607 -1311.964783 Temperature (K) = 145.216717 150.132576 Pressure (GPa) = 0.875101 0.922030 ** Time : 6.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.192849 1.222369 Potential energy (eV) = -1313.157714 -1313.187152 Total energy (eV) = -1311.964864 -1311.964783 Temperature (K) = 146.480715 150.105724 Pressure (GPa) = 0.870353 0.921650 ** Time : 6.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184411 1.222092 Potential energy (eV) = -1313.149197 -1313.186875 Total energy (eV) = -1311.964786 -1311.964783 Temperature (K) = 145.444548 150.071701 Pressure (GPa) = 0.924888 0.921673 ** Time : 6.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.208469 1.221993 Potential energy (eV) = -1313.173150 -1313.186776 Total energy (eV) = -1311.964681 -1311.964782 Temperature (K) = 148.398826 150.059578 Pressure (GPa) = 0.900317 0.921518 ** Time : 6.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.148971 1.221468 Potential energy (eV) = -1313.113935 -1313.186252 Total energy (eV) = -1311.964964 -1311.964784 Temperature (K) = 141.092498 149.995067 Pressure (GPa) = 0.919044 0.921501 ** Time : 7.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.055773 1.220285 Potential energy (eV) = -1313.020068 -1313.185065 Total energy (eV) = -1311.964295 -1311.964780 Temperature (K) = 129.647868 149.849730 Pressure (GPa) = 0.842410 0.920936 ** Time : 7.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.185479 1.220038 Potential energy (eV) = -1313.150590 -1313.184820 Total energy (eV) = -1311.965110 -1311.964783 Temperature (K) = 145.575694 149.819418 Pressure (GPa) = 0.928060 0.920986 ** Time : 7.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.121795 1.219346 Potential energy (eV) = -1313.086250 -1313.184126 Total energy (eV) = -1311.964455 -1311.964780 Temperature (K) = 137.755268 149.734459 Pressure (GPa) = 0.901525 0.920849 ** Time : 7.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.112463 1.218598 Potential energy (eV) = -1313.077251 -1313.183379 Total energy (eV) = -1311.964788 -1311.964780 Temperature (K) = 136.609319 149.642675 Pressure (GPa) = 1.000595 0.921407 ** Time : 7.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.145324 1.218090 Potential energy (eV) = -1313.110091 -1313.182870 Total energy (eV) = -1311.964768 -1311.964780 Temperature (K) = 140.644596 149.580188 Pressure (GPa) = 0.915735 0.921367 ** Time : 7.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244909 1.218275 Potential energy (eV) = -1313.209614 -1313.183054 Total energy (eV) = -1311.964705 -1311.964780 Temperature (K) = 152.873559 149.602901 Pressure (GPa) = 0.852712 0.920894 ** Time : 7.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340440 1.219111 Potential energy (eV) = -1313.305462 -1313.183893 Total energy (eV) = -1311.965022 -1311.964781 Temperature (K) = 164.604719 149.705653 Pressure (GPa) = 0.855592 0.920447 ** Time : 7.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.169789 1.218776 Potential energy (eV) = -1313.134422 -1313.183556 Total energy (eV) = -1311.964633 -1311.964780 Temperature (K) = 143.648942 149.664451 Pressure (GPa) = 0.858676 0.920026 ** Time : 7.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167373 1.218428 Potential energy (eV) = -1313.132004 -1313.183208 Total energy (eV) = -1311.964631 -1311.964779 Temperature (K) = 143.352273 149.621801 Pressure (GPa) = 0.891431 0.919833 ** Time : 7.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.324010 1.219137 Potential energy (eV) = -1313.288976 -1313.183918 Total energy (eV) = -1311.964966 -1311.964781 Temperature (K) = 162.587083 149.708816 Pressure (GPa) = 0.954964 0.920069 ** Time : 7.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.275760 1.219515 Potential energy (eV) = -1313.240499 -1313.184295 Total energy (eV) = -1311.964739 -1311.964780 Temperature (K) = 156.662089 149.755172 Pressure (GPa) = 0.915095 0.920036 ** Time : 7.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310218 1.220115 Potential energy (eV) = -1313.275207 -1313.184897 Total energy (eV) = -1311.964988 -1311.964782 Temperature (K) = 160.893513 149.828935 Pressure (GPa) = 0.862379 0.919654 ** Time : 7.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.264765 1.220409 Potential energy (eV) = -1313.229578 -1313.185191 Total energy (eV) = -1311.964813 -1311.964782 Temperature (K) = 155.311903 149.865008 Pressure (GPa) = 0.979243 0.920046 ** Time : 7.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.182911 1.220164 Potential energy (eV) = -1313.147431 -1313.184944 Total energy (eV) = -1311.964520 -1311.964780 Temperature (K) = 145.260321 149.834912 Pressure (GPa) = 1.035340 0.920800 ** Time : 7.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.280186 1.220554 Potential energy (eV) = -1313.245298 -1313.185336 Total energy (eV) = -1311.965113 -1311.964782 Temperature (K) = 157.205540 149.882773 Pressure (GPa) = 0.966741 0.921098 ** Time : 7.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.258828 1.220801 Potential energy (eV) = -1313.223632 -1313.185583 Total energy (eV) = -1311.964804 -1311.964783 Temperature (K) = 154.582868 149.913096 Pressure (GPa) = 0.959224 0.921344 ** Time : 7.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.313236 1.221393 Potential energy (eV) = -1313.278219 -1313.186177 Total energy (eV) = -1311.964983 -1311.964784 Temperature (K) = 161.264075 149.985859 Pressure (GPa) = 0.950186 0.921529 ** Time : 7.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.206499 1.221298 Potential energy (eV) = -1313.171307 -1313.186082 Total energy (eV) = -1311.964808 -1311.964784 Temperature (K) = 148.156935 149.974209 Pressure (GPa) = 1.051783 0.922358 ** Time : 7.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.212649 1.221243 Potential energy (eV) = -1313.177368 -1313.186027 Total energy (eV) = -1311.964719 -1311.964784 Temperature (K) = 148.912049 149.967487 Pressure (GPa) = 0.966259 0.922636 ** Time : 7.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.303975 1.221764 Potential energy (eV) = -1313.268991 -1313.186549 Total energy (eV) = -1311.965016 -1311.964785 Temperature (K) = 160.126813 150.031382 Pressure (GPa) = 0.872298 0.922320 ** Time : 8.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337641 1.222488 Potential energy (eV) = -1313.302515 -1313.187274 Total energy (eV) = -1311.964874 -1311.964786 Temperature (K) = 164.261036 150.120317 Pressure (GPa) = 0.850839 0.921873 ** Time : 8.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.282170 1.222859 Potential energy (eV) = -1313.246904 -1313.187644 Total energy (eV) = -1311.964733 -1311.964785 Temperature (K) = 157.449251 150.165839 Pressure (GPa) = 0.960758 0.922114 ** Time : 8.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205890 1.222754 Potential energy (eV) = -1313.170784 -1313.187540 Total energy (eV) = -1311.964895 -1311.964786 Temperature (K) = 148.082038 150.152976 Pressure (GPa) = 1.005267 0.922628 ** Time : 8.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.164434 1.222396 Potential energy (eV) = -1313.128825 -1313.187180 Total energy (eV) = -1311.964391 -1311.964784 Temperature (K) = 142.991334 150.109039 Pressure (GPa) = 0.902399 0.922504 ** Time : 8.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237005 1.222485 Potential energy (eV) = -1313.201905 -1313.187270 Total energy (eV) = -1311.964900 -1311.964784 Temperature (K) = 151.902985 150.119978 Pressure (GPa) = 0.964805 0.922762 ** Time : 8.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207342 1.222393 Potential energy (eV) = -1313.171965 -1313.187177 Total energy (eV) = -1311.964623 -1311.964783 Temperature (K) = 148.260402 150.108708 Pressure (GPa) = 0.802979 0.922036 ** Time : 8.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.271174 1.222687 Potential energy (eV) = -1313.236162 -1313.187472 Total energy (eV) = -1311.964988 -1311.964785 Temperature (K) = 156.098915 150.144793 Pressure (GPa) = 0.881982 0.921794 ** Time : 8.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.088467 1.221884 Potential energy (eV) = -1313.053090 -1313.186667 Total energy (eV) = -1311.964622 -1311.964784 Temperature (K) = 133.662685 150.046098 Pressure (GPa) = 1.095020 0.922832 ** Time : 8.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.092464 1.221113 Potential energy (eV) = -1313.056879 -1313.185895 Total energy (eV) = -1311.964415 -1311.964781 Temperature (K) = 134.153523 149.951500 Pressure (GPa) = 0.969061 0.923107 ** Time : 8.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244134 1.221250 Potential energy (eV) = -1313.209193 -1313.186032 Total energy (eV) = -1311.965058 -1311.964783 Temperature (K) = 152.778470 149.968227 Pressure (GPa) = 0.781481 0.922269 ** Time : 8.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.192340 1.221079 Potential energy (eV) = -1313.157047 -1313.185862 Total energy (eV) = -1311.964707 -1311.964783 Temperature (K) = 146.418197 149.947345 Pressure (GPa) = 0.905164 0.922168 ** Time : 8.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.231416 1.221140 Potential energy (eV) = -1313.196224 -1313.185923 Total energy (eV) = -1311.964807 -1311.964783 Temperature (K) = 151.216685 149.954768 Pressure (GPa) = 0.920080 0.922156 ** Time : 8.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.132443 1.220624 Potential energy (eV) = -1313.097389 -1313.185408 Total energy (eV) = -1311.964946 -1311.964784 Temperature (K) = 139.062858 149.891443 Pressure (GPa) = 0.993293 0.922570 ** Time : 8.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.084688 1.219838 Potential energy (eV) = -1313.049125 -1313.184620 Total energy (eV) = -1311.964438 -1311.964782 Temperature (K) = 133.198561 149.794952 Pressure (GPa) = 0.915386 0.922528 ** Time : 8.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325313 1.220445 Potential energy (eV) = -1313.290452 -1313.185228 Total energy (eV) = -1311.965139 -1311.964784 Temperature (K) = 162.747085 149.869390 Pressure (GPa) = 0.804320 0.921849 ** Time : 8.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.251027 1.220619 Potential energy (eV) = -1313.215760 -1313.185403 Total energy (eV) = -1311.964733 -1311.964783 Temperature (K) = 153.624909 149.890850 Pressure (GPa) = 0.858906 0.921489 ** Time : 8.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.233058 1.220690 Potential energy (eV) = -1313.197771 -1313.185473 Total energy (eV) = -1311.964713 -1311.964783 Temperature (K) = 151.418316 149.899528 Pressure (GPa) = 0.853795 0.921104 ** Time : 8.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.221952 1.220697 Potential energy (eV) = -1313.186998 -1313.185482 Total energy (eV) = -1311.965047 -1311.964784 Temperature (K) = 150.054488 149.900404 Pressure (GPa) = 0.996233 0.921529 ** Time : 8.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.082827 1.219923 Potential energy (eV) = -1313.047037 -1313.184704 Total energy (eV) = -1311.964210 -1311.964781 Temperature (K) = 132.970031 149.805289 Pressure (GPa) = 1.029033 0.922133 ** Time : 8.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323358 1.220500 Potential energy (eV) = -1313.288395 -1313.185283 Total energy (eV) = -1311.965037 -1311.964783 Temperature (K) = 162.507057 149.876249 Pressure (GPa) = 0.944811 0.922259 ** Time : 9.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.243714 1.220629 Potential energy (eV) = -1313.208420 -1313.185412 Total energy (eV) = -1311.964706 -1311.964782 Temperature (K) = 152.726794 149.892085 Pressure (GPa) = 0.910378 0.922193 ** Time : 9.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.151047 1.220245 Potential energy (eV) = -1313.115474 -1313.185025 Total energy (eV) = -1311.964427 -1311.964780 Temperature (K) = 141.347375 149.844877 Pressure (GPa) = 0.943756 0.922313 ** Time : 9.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325424 1.220823 Potential energy (eV) = -1313.290517 -1313.185605 Total energy (eV) = -1311.965093 -1311.964782 Temperature (K) = 162.760803 149.915844 Pressure (GPa) = 0.990661 0.922688 ** Time : 9.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.220926 1.220823 Potential energy (eV) = -1313.185511 -1313.185604 Total energy (eV) = -1311.964584 -1311.964781 Temperature (K) = 149.928553 149.915913 Pressure (GPa) = 0.979212 0.922997 ** Time : 9.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346715 1.221508 Potential energy (eV) = -1313.311893 -1313.186291 Total energy (eV) = -1311.965178 -1311.964783 Temperature (K) = 165.375231 149.999931 Pressure (GPa) = 0.926546 0.923016 ** Time : 9.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.287605 1.221865 Potential energy (eV) = -1313.252630 -1313.186649 Total energy (eV) = -1311.965024 -1311.964784 Temperature (K) = 158.116672 150.043805 Pressure (GPa) = 1.044690 0.923674 ** Time : 9.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.212369 1.221814 Potential energy (eV) = -1313.176896 -1313.186597 Total energy (eV) = -1311.964527 -1311.964783 Temperature (K) = 148.877692 150.037536 Pressure (GPa) = 0.957392 0.923855 ** Time : 9.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.327016 1.222376 Potential energy (eV) = -1313.292340 -1313.187162 Total energy (eV) = -1311.965323 -1311.964786 Temperature (K) = 162.956286 150.106620 Pressure (GPa) = 0.872816 0.923582 ** Time : 9.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.305557 1.222819 Potential energy (eV) = -1313.270232 -1313.187604 Total energy (eV) = -1311.964675 -1311.964785 Temperature (K) = 160.321137 150.160953 Pressure (GPa) = 0.816767 0.923014 ** Time : 9.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.386663 1.223686 Potential energy (eV) = -1313.351865 -1313.188473 Total energy (eV) = -1311.965203 -1311.964788 Temperature (K) = 170.280801 150.267407 Pressure (GPa) = 0.894642 0.922864 ** Time : 9.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.374104 1.224478 Potential energy (eV) = -1313.338932 -1313.189265 Total energy (eV) = -1311.964827 -1311.964788 Temperature (K) = 168.738627 150.364624 Pressure (GPa) = 0.760505 0.922010 ** Time : 9.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.101782 1.223835 Potential energy (eV) = -1313.066376 -1313.188622 Total energy (eV) = -1311.964594 -1311.964787 Temperature (K) = 135.297738 150.285740 Pressure (GPa) = 0.956869 0.922192 ** Time : 9.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.062035 1.222992 Potential energy (eV) = -1313.026488 -1313.187777 Total energy (eV) = -1311.964453 -1311.964785 Temperature (K) = 130.416871 150.182256 Pressure (GPa) = 1.113746 0.923190 ** Time : 9.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.283615 1.223307 Potential energy (eV) = -1313.248483 -1313.188092 Total energy (eV) = -1311.964868 -1311.964785 Temperature (K) = 157.626696 150.220828 Pressure (GPa) = 0.903469 0.923088 ** Time : 9.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.211901 1.223248 Potential energy (eV) = -1313.176557 -1313.188032 Total energy (eV) = -1311.964656 -1311.964785 Temperature (K) = 148.820248 150.213609 Pressure (GPa) = 0.842909 0.922674 ** Time : 9.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.198998 1.223123 Potential energy (eV) = -1313.163965 -1313.187909 Total energy (eV) = -1311.964968 -1311.964786 Temperature (K) = 147.235722 150.198338 Pressure (GPa) = 0.857498 0.922340 ** Time : 9.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.055858 1.222270 Potential energy (eV) = -1313.020262 -1313.187054 Total energy (eV) = -1311.964405 -1311.964784 Temperature (K) = 129.658290 150.093541 Pressure (GPa) = 0.884076 0.922145 ** Time : 9.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.194286 1.222128 Potential energy (eV) = -1313.159160 -1313.186912 Total energy (eV) = -1311.964874 -1311.964784 Temperature (K) = 146.657116 150.076098 Pressure (GPa) = 0.974847 0.922412 ** Time : 9.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.190319 1.221967 Potential energy (eV) = -1313.155422 -1313.186753 Total energy (eV) = -1311.965103 -1311.964786 Temperature (K) = 146.169981 150.056370 Pressure (GPa) = 0.870331 0.922149 ** Time : 9.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.117577 1.221443 Potential energy (eV) = -1313.082194 -1313.186228 Total energy (eV) = -1311.964618 -1311.964785 Temperature (K) = 137.237294 149.991952 Pressure (GPa) = 0.835679 0.921715 ** Time : 10.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336878 1.222020 Potential energy (eV) = -1313.302378 -1313.186808 Total energy (eV) = -1311.965500 -1311.964789 Temperature (K) = 164.167326 150.062829 Pressure (GPa) = 0.883029 0.921521 ** Time : 10.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.236367 1.222091 Potential energy (eV) = -1313.201121 -1313.186880 Total energy (eV) = -1311.964754 -1311.964788 Temperature (K) = 151.824653 150.071594 Pressure (GPa) = 0.802546 0.920929 ** Time : 10.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.091631 1.221445 Potential energy (eV) = -1313.056509 -1313.186234 Total energy (eV) = -1311.964878 -1311.964789 Temperature (K) = 134.051254 149.992286 Pressure (GPa) = 0.910185 0.920876 ** Time : 10.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.199343 1.221337 Potential energy (eV) = -1313.164153 -1313.186125 Total energy (eV) = -1311.964810 -1311.964789 Temperature (K) = 147.278171 149.978916 Pressure (GPa) = 0.832452 0.920441 ** Time : 10.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.255260 1.221503 Potential energy (eV) = -1313.219938 -1313.186291 Total energy (eV) = -1311.964678 -1311.964788 Temperature (K) = 154.144712 149.999336 Pressure (GPa) = 0.745083 0.919581 ** Time : 10.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.219393 1.221493 Potential energy (eV) = -1313.184485 -1313.186282 Total energy (eV) = -1311.965092 -1311.964790 Temperature (K) = 149.740309 149.998073 Pressure (GPa) = 0.793924 0.918968 ** Time : 10.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.965724 1.220251 Potential energy (eV) = -1312.929705 -1313.185037 Total energy (eV) = -1311.963981 -1311.964786 Temperature (K) = 118.589893 149.845606 Pressure (GPa) = 0.913525 0.918942 ** Time : 10.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.213735 1.220219 Potential energy (eV) = -1313.178833 -1313.185007 Total energy (eV) = -1311.965098 -1311.964787 Temperature (K) = 149.045477 149.841741 Pressure (GPa) = 1.024650 0.919452 ** Time : 10.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.216608 1.220202 Potential energy (eV) = -1313.181089 -1313.184988 Total energy (eV) = -1311.964481 -1311.964786 Temperature (K) = 149.398195 149.839608 Pressure (GPa) = 0.879730 0.919261 ** Time : 10.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.219448 1.220198 Potential energy (eV) = -1313.184394 -1313.184985 Total energy (eV) = -1311.964946 -1311.964787 Temperature (K) = 149.746998 149.839165 Pressure (GPa) = 0.912056 0.919227 ** Time : 10.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.189556 1.220053 Potential energy (eV) = -1313.154632 -1313.184841 Total energy (eV) = -1311.965076 -1311.964788 Temperature (K) = 146.076305 149.821247 Pressure (GPa) = 1.010454 0.919661 ** Time : 10.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.236748 1.220132 Potential energy (eV) = -1313.201580 -1313.184920 Total energy (eV) = -1311.964833 -1311.964788 Temperature (K) = 151.871403 149.830963 Pressure (GPa) = 0.826093 0.919218 ** Time : 10.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310354 1.220557 Potential energy (eV) = -1313.275702 -1313.185348 Total energy (eV) = -1311.965348 -1311.964791 Temperature (K) = 160.910217 149.883224 Pressure (GPa) = 0.952910 0.919377 ** Time : 10.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.198430 1.220453 Potential energy (eV) = -1313.163240 -1313.185244 Total energy (eV) = -1311.964810 -1311.964791 Temperature (K) = 147.166010 149.870467 Pressure (GPa) = 0.911463 0.919340 ** Time : 10.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346051 1.221040 Potential energy (eV) = -1313.311041 -1313.185832 Total energy (eV) = -1311.964990 -1311.964792 Temperature (K) = 165.293738 149.942538 Pressure (GPa) = 0.834913 0.918945 ** Time : 10.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.371625 1.221741 Potential energy (eV) = -1313.336891 -1313.186535 Total energy (eV) = -1311.965266 -1311.964794 Temperature (K) = 168.434234 150.028546 Pressure (GPa) = 0.975842 0.919210 ** Time : 10.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.121937 1.221279 Potential energy (eV) = -1313.086257 -1313.186071 Total energy (eV) = -1311.964320 -1311.964792 Temperature (K) = 137.772802 149.971806 Pressure (GPa) = 1.006937 0.919616 ** Time : 10.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297037 1.221628 Potential energy (eV) = -1313.262165 -1313.186421 Total energy (eV) = -1311.965128 -1311.964794 Temperature (K) = 159.274804 150.014677 Pressure (GPa) = 0.907033 0.919558 ** Time : 10.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.247521 1.221747 Potential energy (eV) = -1313.211992 -1313.186539 Total energy (eV) = -1311.964470 -1311.964792 Temperature (K) = 153.194401 150.029263 Pressure (GPa) = 0.916599 0.919544 ** Time : 10.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.401721 1.222568 Potential energy (eV) = -1313.366613 -1313.187361 Total energy (eV) = -1311.964893 -1311.964793 Temperature (K) = 172.129892 150.130179 Pressure (GPa) = 0.820791 0.919093 ** Time : 11.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.113014 1.222070 Potential energy (eV) = -1313.077559 -1313.186862 Total energy (eV) = -1311.964545 -1311.964791 Temperature (K) = 136.676982 150.069029 Pressure (GPa) = 0.956335 0.919263 ** Time : 11.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.170562 1.221837 Potential energy (eV) = -1313.135111 -1313.186628 Total energy (eV) = -1311.964549 -1311.964790 Temperature (K) = 143.743801 150.040408 Pressure (GPa) = 0.951504 0.919409 ** Time : 11.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337547 1.222359 Potential energy (eV) = -1313.302609 -1313.187150 Total energy (eV) = -1311.965062 -1311.964792 Temperature (K) = 164.249452 150.104412 Pressure (GPa) = 0.950009 0.919546 ** Time : 11.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.240988 1.222442 Potential energy (eV) = -1313.205991 -1313.187235 Total energy (eV) = -1311.965004 -1311.964792 Temperature (K) = 152.392035 150.114671 Pressure (GPa) = 0.905013 0.919481 ** Time : 11.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.162053 1.222172 Potential energy (eV) = -1313.126782 -1313.186965 Total energy (eV) = -1311.964729 -1311.964792 Temperature (K) = 142.698927 150.081565 Pressure (GPa) = 0.942887 0.919586 ** Time : 11.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.312763 1.222575 Potential energy (eV) = -1313.278089 -1313.187370 Total energy (eV) = -1311.965327 -1311.964795 Temperature (K) = 161.205947 150.131006 Pressure (GPa) = 0.957040 0.919752 ** Time : 11.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.156876 1.222284 Potential energy (eV) = -1313.121481 -1313.187078 Total energy (eV) = -1311.964605 -1311.964794 Temperature (K) = 142.063176 150.095308 Pressure (GPa) = 0.944006 0.919859 ** Time : 11.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292867 1.222595 Potential energy (eV) = -1313.258100 -1313.187391 Total energy (eV) = -1311.965233 -1311.964796 Temperature (K) = 158.762784 150.133491 Pressure (GPa) = 0.895644 0.919753 ** Time : 11.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.276947 1.222834 Potential energy (eV) = -1313.242024 -1313.187631 Total energy (eV) = -1311.965076 -1311.964797 Temperature (K) = 156.807876 150.162764 Pressure (GPa) = 0.808565 0.919265 ** Time : 11.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.178659 1.222641 Potential energy (eV) = -1313.143212 -1313.187437 Total energy (eV) = -1311.964554 -1311.964796 Temperature (K) = 144.738137 150.139076 Pressure (GPa) = 0.819873 0.918831 ** Time : 11.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.217308 1.222618 Potential energy (eV) = -1313.182276 -1313.187414 Total energy (eV) = -1311.964968 -1311.964797 Temperature (K) = 149.484216 150.136229 Pressure (GPa) = 0.930161 0.918880 ** Time : 11.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.917202 1.221295 Potential energy (eV) = -1312.881213 -1313.186089 Total energy (eV) = -1311.964011 -1311.964793 Temperature (K) = 112.631438 149.973870 Pressure (GPa) = 1.084043 0.919595 ** Time : 11.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.281001 1.221553 Potential energy (eV) = -1313.245939 -1313.186347 Total energy (eV) = -1311.964938 -1311.964794 Temperature (K) = 157.305696 150.005473 Pressure (GPa) = 0.876437 0.919409 ** Time : 11.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.305923 1.221915 Potential energy (eV) = -1313.270678 -1313.186709 Total energy (eV) = -1311.964755 -1311.964794 Temperature (K) = 160.366061 150.049939 Pressure (GPa) = 0.855911 0.919137 ** Time : 11.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.160660 1.221653 Potential energy (eV) = -1313.125208 -1313.186446 Total energy (eV) = -1311.964548 -1311.964793 Temperature (K) = 142.527869 150.017794 Pressure (GPa) = 0.938645 0.919220 ** Time : 11.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150714 1.221351 Potential energy (eV) = -1313.115551 -1313.186144 Total energy (eV) = -1311.964837 -1311.964793 Temperature (K) = 141.306564 149.980724 Pressure (GPa) = 0.875812 0.919035 ** Time : 11.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.123350 1.220936 Potential energy (eV) = -1313.088041 -1313.185728 Total energy (eV) = -1311.964691 -1311.964792 Temperature (K) = 137.946322 149.929731 Pressure (GPa) = 0.950149 0.919167 ** Time : 11.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.160300 1.220680 Potential energy (eV) = -1313.125145 -1313.185473 Total energy (eV) = -1311.964845 -1311.964793 Temperature (K) = 142.483710 149.898313 Pressure (GPa) = 1.066485 0.919789 ** Time : 11.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348254 1.221216 Potential energy (eV) = -1313.313528 -1313.186011 Total energy (eV) = -1311.965273 -1311.964795 Temperature (K) = 165.564298 149.964137 Pressure (GPa) = 0.804693 0.919305 ** Time : 11.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.185664 1.221067 Potential energy (eV) = -1313.150490 -1313.185862 Total energy (eV) = -1311.964826 -1311.964795 Temperature (K) = 145.598369 149.945870 Pressure (GPa) = 0.889938 0.919182 ** Time : 12.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.250694 1.221191 Potential energy (eV) = -1313.215742 -1313.185987 Total energy (eV) = -1311.965048 -1311.964796 Temperature (K) = 153.583973 149.961029 Pressure (GPa) = 0.968473 0.919388 ** Time : 12.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207982 1.221136 Potential energy (eV) = -1313.172734 -1313.185932 Total energy (eV) = -1311.964752 -1311.964796 Temperature (K) = 148.339000 149.954298 Pressure (GPa) = 0.925171 0.919412 ** Time : 12.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.120871 1.220722 Potential energy (eV) = -1313.085322 -1313.185516 Total energy (eV) = -1311.964451 -1311.964794 Temperature (K) = 137.641908 149.903421 Pressure (GPa) = 0.991654 0.919710 ** Time : 12.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.400946 1.221463 Potential energy (eV) = -1313.366238 -1313.186260 Total energy (eV) = -1311.965292 -1311.964796 Temperature (K) = 172.034838 149.994497 Pressure (GPa) = 0.855265 0.919445 ** Time : 12.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.156088 1.221195 Potential energy (eV) = -1313.120254 -1313.185989 Total energy (eV) = -1311.964165 -1311.964794 Temperature (K) = 141.966510 149.961595 Pressure (GPa) = 0.883433 0.919298 ** Time : 12.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.243001 1.221284 Potential energy (eV) = -1313.207980 -1313.186079 Total energy (eV) = -1311.964979 -1311.964794 Temperature (K) = 152.639281 149.972524 Pressure (GPa) = 0.947111 0.919411 ** Time : 12.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.254405 1.221419 Potential energy (eV) = -1313.218954 -1313.186213 Total energy (eV) = -1311.964549 -1311.964793 Temperature (K) = 154.039636 149.989057 Pressure (GPa) = 0.853063 0.919141 ** Time : 12.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346721 1.221926 Potential energy (eV) = -1313.311683 -1313.186720 Total energy (eV) = -1311.964962 -1311.964794 Temperature (K) = 165.376024 150.051353 Pressure (GPa) = 0.888025 0.919015 ** Time : 12.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.304235 1.222258 Potential energy (eV) = -1313.269013 -1313.187052 Total energy (eV) = -1311.964778 -1311.964794 Temperature (K) = 160.158731 150.092108 Pressure (GPa) = 0.970448 0.919223 ** Time : 12.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.257831 1.222401 Potential energy (eV) = -1313.222649 -1313.187195 Total energy (eV) = -1311.964818 -1311.964794 Temperature (K) = 154.460412 150.109652 Pressure (GPa) = 0.964192 0.919403 ** Time : 12.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.019585 1.221590 Potential energy (eV) = -1312.984073 -1313.186383 Total energy (eV) = -1311.964488 -1311.964793 Temperature (K) = 125.204062 150.010029 Pressure (GPa) = 1.058866 0.919961 ** Time : 12.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310035 1.221942 Potential energy (eV) = -1313.275135 -1313.186736 Total energy (eV) = -1311.965101 -1311.964794 Temperature (K) = 160.870944 150.053300 Pressure (GPa) = 0.946063 0.920065 ** Time : 12.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.293942 1.222228 Potential energy (eV) = -1313.258782 -1313.187022 Total energy (eV) = -1311.964840 -1311.964794 Temperature (K) = 158.894755 150.088385 Pressure (GPa) = 0.954648 0.920202 ** Time : 12.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340265 1.222695 Potential energy (eV) = -1313.305527 -1313.187491 Total energy (eV) = -1311.965262 -1311.964796 Temperature (K) = 164.583155 150.145677 Pressure (GPa) = 0.824749 0.919825 ** Time : 12.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184289 1.222543 Potential energy (eV) = -1313.148879 -1313.187339 Total energy (eV) = -1311.964590 -1311.964795 Temperature (K) = 145.429559 150.127109 Pressure (GPa) = 0.906544 0.919773 ** Time : 12.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.093515 1.222037 Potential energy (eV) = -1313.058076 -1313.186832 Total energy (eV) = -1311.964561 -1311.964794 Temperature (K) = 134.282587 150.064974 Pressure (GPa) = 1.119793 0.920557 ** Time : 12.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.231671 1.222075 Potential energy (eV) = -1313.196460 -1313.186869 Total energy (eV) = -1311.964788 -1311.964794 Temperature (K) = 151.248024 150.069595 Pressure (GPa) = 0.936809 0.920621 ** Time : 12.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.371892 1.222658 Potential energy (eV) = -1313.336690 -1313.187452 Total energy (eV) = -1311.964798 -1311.964794 Temperature (K) = 168.467031 150.141180 Pressure (GPa) = 0.734865 0.919898 ** Time : 12.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297356 1.222947 Potential energy (eV) = -1313.262276 -1313.187742 Total energy (eV) = -1311.964920 -1311.964795 Temperature (K) = 159.314025 150.176734 Pressure (GPa) = 0.865542 0.919687 ** Time : 12.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.236677 1.223000 Potential energy (eV) = -1313.201380 -1313.187795 Total energy (eV) = -1311.964703 -1311.964795 Temperature (K) = 151.862757 150.183244 Pressure (GPa) = 0.867623 0.919486 ** Time : 13.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080331 1.222452 Potential energy (eV) = -1313.044747 -1313.187245 Total energy (eV) = -1311.964415 -1311.964793 Temperature (K) = 132.663623 150.115861 Pressure (GPa) = 0.929354 0.919524 ** Time : 13.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.086094 1.221929 Potential energy (eV) = -1313.050786 -1313.186722 Total energy (eV) = -1311.964691 -1311.964793 Temperature (K) = 133.371315 150.051705 Pressure (GPa) = 1.054089 0.920040 ** Time : 13.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.306170 1.222251 Potential energy (eV) = -1313.270907 -1313.187043 Total energy (eV) = -1311.964737 -1311.964792 Temperature (K) = 160.396407 150.091189 Pressure (GPa) = 0.843551 0.919748 ** Time : 13.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.259540 1.222393 Potential energy (eV) = -1313.224567 -1313.187186 Total energy (eV) = -1311.965027 -1311.964793 Temperature (K) = 154.670261 150.108600 Pressure (GPa) = 0.894360 0.919651 ** Time : 13.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.091615 1.221897 Potential energy (eV) = -1313.056120 -1313.186689 Total energy (eV) = -1311.964504 -1311.964792 Temperature (K) = 134.049277 150.047769 Pressure (GPa) = 0.920537 0.919655 ** Time : 13.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.032486 1.221182 Potential energy (eV) = -1312.997107 -1313.185974 Total energy (eV) = -1311.964621 -1311.964792 Temperature (K) = 126.788304 149.959998 Pressure (GPa) = 0.990212 0.919921 ** Time : 13.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.152642 1.220925 Potential energy (eV) = -1313.117373 -1313.185716 Total energy (eV) = -1311.964731 -1311.964791 Temperature (K) = 141.543311 149.928356 Pressure (GPa) = 1.066068 0.920470 ** Time : 13.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.306271 1.221244 Potential energy (eV) = -1313.271091 -1313.186036 Total energy (eV) = -1311.964821 -1311.964791 Temperature (K) = 160.408724 149.967608 Pressure (GPa) = 0.899107 0.920390 ** Time : 13.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310531 1.221578 Potential energy (eV) = -1313.275698 -1313.186371 Total energy (eV) = -1311.965167 -1311.964793 Temperature (K) = 160.931860 150.008520 Pressure (GPa) = 0.813140 0.919990 ** Time : 13.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.183151 1.221435 Potential energy (eV) = -1313.147835 -1313.186227 Total energy (eV) = -1311.964684 -1311.964792 Temperature (K) = 145.289751 149.990978 Pressure (GPa) = 0.949129 0.920098 ** Time : 13.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.212862 1.221403 Potential energy (eV) = -1313.177458 -1313.186195 Total energy (eV) = -1311.964596 -1311.964792 Temperature (K) = 148.938303 149.987079 Pressure (GPa) = 0.957346 0.920236 ** Time : 13.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.220700 1.221400 Potential energy (eV) = -1313.185442 -1313.186192 Total energy (eV) = -1311.964743 -1311.964792 Temperature (K) = 149.900702 149.986760 Pressure (GPa) = 0.932707 0.920282 ** Time : 13.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.265272 1.221562 Potential energy (eV) = -1313.229880 -1313.186353 Total energy (eV) = -1311.964607 -1311.964791 Temperature (K) = 155.374168 150.006567 Pressure (GPa) = 0.905229 0.920227 ** Time : 13.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.324580 1.221939 Potential energy (eV) = -1313.289493 -1313.186730 Total energy (eV) = -1311.964912 -1311.964791 Temperature (K) = 162.657131 150.052906 Pressure (GPa) = 0.914169 0.920205 ** Time : 13.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.173494 1.221762 Potential energy (eV) = -1313.138174 -1313.186553 Total energy (eV) = -1311.964680 -1311.964791 Temperature (K) = 144.103941 150.031194 Pressure (GPa) = 1.006597 0.920520 ** Time : 13.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.101141 1.221324 Potential energy (eV) = -1313.065663 -1313.186114 Total energy (eV) = -1311.964521 -1311.964790 Temperature (K) = 135.219067 149.977332 Pressure (GPa) = 1.008733 0.920841 ** Time : 13.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.221132 1.221323 Potential energy (eV) = -1313.186089 -1313.186114 Total energy (eV) = -1311.964957 -1311.964791 Temperature (K) = 149.953844 149.977247 Pressure (GPa) = 1.039389 0.921270 ** Time : 13.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363893 1.221838 Potential energy (eV) = -1313.328688 -1313.186628 Total energy (eV) = -1311.964795 -1311.964791 Temperature (K) = 167.484654 150.040451 Pressure (GPa) = 0.868295 0.921079 ** Time : 13.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.370012 1.222371 Potential energy (eV) = -1313.335171 -1313.187163 Total energy (eV) = -1311.965159 -1311.964792 Temperature (K) = 168.236114 150.105903 Pressure (GPa) = 0.867882 0.920888 ** Time : 13.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184989 1.222237 Potential energy (eV) = -1313.149890 -1313.187029 Total energy (eV) = -1311.964901 -1311.964792 Temperature (K) = 145.515471 150.089449 Pressure (GPa) = 0.991877 0.921142 ** Time : 14.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.109991 1.221836 Potential energy (eV) = -1313.074491 -1313.186627 Total energy (eV) = -1311.964500 -1311.964791 Temperature (K) = 136.305791 150.040222 Pressure (GPa) = 0.992719 0.921398 ** Time : 14.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373983 1.222377 Potential energy (eV) = -1313.339174 -1313.187170 Total energy (eV) = -1311.965190 -1311.964793 Temperature (K) = 168.723806 150.106712 Pressure (GPa) = 0.949294 0.921497 ** Time : 14.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.296011 1.222638 Potential energy (eV) = -1313.260627 -1313.187430 Total energy (eV) = -1311.964616 -1311.964792 Temperature (K) = 159.148893 150.138776 Pressure (GPa) = 0.899148 0.921418 ** Time : 14.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340708 1.223056 Potential energy (eV) = -1313.305848 -1313.187849 Total energy (eV) = -1311.965140 -1311.964793 Temperature (K) = 164.637669 150.190009 Pressure (GPa) = 0.854993 0.921183 ** Time : 14.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.221327 1.223049 Potential energy (eV) = -1313.185840 -1313.187842 Total energy (eV) = -1311.964513 -1311.964792 Temperature (K) = 149.977769 150.189262 Pressure (GPa) = 1.001031 0.921464 ** Time : 14.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.238635 1.223104 Potential energy (eV) = -1313.203310 -1313.187896 Total energy (eV) = -1311.964675 -1311.964792 Temperature (K) = 152.103103 150.195977 Pressure (GPa) = 0.944532 0.921545 ** Time : 14.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.232848 1.223138 Potential energy (eV) = -1313.197625 -1313.187930 Total energy (eV) = -1311.964778 -1311.964792 Temperature (K) = 151.392452 150.200160 Pressure (GPa) = 0.875392 0.921384 ** Time : 14.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.193029 1.223033 Potential energy (eV) = -1313.157642 -1313.187825 Total energy (eV) = -1311.964614 -1311.964791 Temperature (K) = 146.502717 150.187277 Pressure (GPa) = 0.902866 0.921319 ** Time : 14.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.242799 1.223102 Potential energy (eV) = -1313.207607 -1313.187893 Total energy (eV) = -1311.964808 -1311.964791 Temperature (K) = 152.614536 150.195705 Pressure (GPa) = 0.887862 0.921203 ** Time : 14.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.145315 1.222833 Potential energy (eV) = -1313.110014 -1313.187624 Total energy (eV) = -1311.964699 -1311.964791 Temperature (K) = 140.643545 150.162653 Pressure (GPa) = 0.985123 0.921424 ** Time : 14.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.038005 1.222195 Potential energy (eV) = -1313.002494 -1313.186985 Total energy (eV) = -1311.964489 -1311.964790 Temperature (K) = 127.466022 150.084389 Pressure (GPa) = 1.041646 0.921839 ** Time : 14.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.305165 1.222481 Potential energy (eV) = -1313.270249 -1313.187271 Total energy (eV) = -1311.965084 -1311.964791 Temperature (K) = 160.272937 150.119401 Pressure (GPa) = 0.918222 0.921827 ** Time : 14.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351058 1.222921 Potential energy (eV) = -1313.316050 -1313.187712 Total energy (eV) = -1311.964991 -1311.964792 Temperature (K) = 165.908616 150.173473 Pressure (GPa) = 0.842082 0.921554 ** Time : 14.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.120898 1.222573 Potential energy (eV) = -1313.085545 -1313.187364 Total energy (eV) = -1311.964647 -1311.964791 Temperature (K) = 137.645138 150.130715 Pressure (GPa) = 0.931035 0.921586 ** Time : 14.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.101286 1.222160 Potential energy (eV) = -1313.066157 -1313.186952 Total energy (eV) = -1311.964871 -1311.964791 Temperature (K) = 135.236840 150.080055 Pressure (GPa) = 0.998073 0.921846 ** Time : 14.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100630 1.221748 Potential energy (eV) = -1313.065017 -1313.186538 Total energy (eV) = -1311.964388 -1311.964790 Temperature (K) = 135.156244 150.029466 Pressure (GPa) = 0.937609 0.921899 ** Time : 14.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.311534 1.222052 Potential energy (eV) = -1313.276652 -1313.186843 Total energy (eV) = -1311.965118 -1311.964791 Temperature (K) = 161.055070 150.066715 Pressure (GPa) = 0.911519 0.921864 ** Time : 14.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.269918 1.222213 Potential energy (eV) = -1313.234702 -1313.187004 Total energy (eV) = -1311.964784 -1311.964791 Temperature (K) = 155.944709 150.086506 Pressure (GPa) = 0.850575 0.921624 ** Time : 14.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.181854 1.222077 Potential energy (eV) = -1313.146517 -1313.186868 Total energy (eV) = -1311.964663 -1311.964791 Temperature (K) = 145.130440 150.069875 Pressure (GPa) = 0.798800 0.921212 ** Time : 14.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.309413 1.222369 Potential energy (eV) = -1313.274397 -1313.187161 Total energy (eV) = -1311.964984 -1311.964791 Temperature (K) = 160.794582 150.105743 Pressure (GPa) = 0.823132 0.920884 ** Time : 15.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.052056 1.221802 Potential energy (eV) = -1313.016418 -1313.186592 Total energy (eV) = -1311.964362 -1311.964790 Temperature (K) = 129.191476 150.036029 Pressure (GPa) = 0.945853 0.920967 ** Time : 15.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.174026 1.221643 Potential energy (eV) = -1313.138877 -1313.186433 Total energy (eV) = -1311.964851 -1311.964790 Temperature (K) = 144.169181 150.016538 Pressure (GPa) = 0.976732 0.921153 ** Time : 15.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.285410 1.221854 Potential energy (eV) = -1313.250293 -1313.186644 Total energy (eV) = -1311.964883 -1311.964790 Temperature (K) = 157.847096 150.042467 Pressure (GPa) = 0.888892 0.921046 ** Time : 15.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.196643 1.221771 Potential energy (eV) = -1313.161302 -1313.186561 Total energy (eV) = -1311.964658 -1311.964790 Temperature (K) = 146.946634 150.032250 Pressure (GPa) = 0.853867 0.920824 ** Time : 15.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.228644 1.221793 Potential energy (eV) = -1313.193775 -1313.186585 Total energy (eV) = -1311.965131 -1311.964791 Temperature (K) = 150.876308 150.035026 Pressure (GPa) = 0.869055 0.920654 ** Time : 15.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.140016 1.221525 Potential energy (eV) = -1313.104660 -1313.186316 Total energy (eV) = -1311.964644 -1311.964791 Temperature (K) = 139.992853 150.002101 Pressure (GPa) = 0.889448 0.920552 ** Time : 15.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320868 1.221850 Potential energy (eV) = -1313.285967 -1313.186642 Total energy (eV) = -1311.965099 -1311.964792 Temperature (K) = 162.201232 150.041968 Pressure (GPa) = 0.971169 0.920717 ** Time : 15.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.274261 1.222021 Potential energy (eV) = -1313.239215 -1313.186813 Total energy (eV) = -1311.964954 -1311.964792 Temperature (K) = 156.477954 150.062932 Pressure (GPa) = 0.942208 0.920787 ** Time : 15.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.124397 1.221704 Potential energy (eV) = -1313.089032 -1313.186495 Total energy (eV) = -1311.964634 -1311.964792 Temperature (K) = 138.074891 150.024009 Pressure (GPa) = 0.918863 0.920781 ** Time : 15.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.235471 1.221748 Potential energy (eV) = -1313.200540 -1313.186541 Total energy (eV) = -1311.965069 -1311.964793 Temperature (K) = 151.714557 150.029480 Pressure (GPa) = 0.907360 0.920737 ** Time : 15.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.285409 1.221954 Potential energy (eV) = -1313.249959 -1313.186745 Total energy (eV) = -1311.964549 -1311.964792 Temperature (K) = 157.846972 150.054698 Pressure (GPa) = 0.814437 0.920394 ** Time : 15.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.308884 1.222233 Potential energy (eV) = -1313.273956 -1313.187026 Total energy (eV) = -1311.965072 -1311.964793 Temperature (K) = 160.729602 150.089023 Pressure (GPa) = 0.975269 0.920571 ** Time : 15.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.271083 1.222390 Potential energy (eV) = -1313.235871 -1313.187182 Total energy (eV) = -1311.964787 -1311.964793 Temperature (K) = 156.087757 150.108249 Pressure (GPa) = 0.849958 0.920344 ** Time : 15.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.250300 1.222479 Potential energy (eV) = -1313.215100 -1313.187272 Total energy (eV) = -1311.964800 -1311.964793 Temperature (K) = 153.535593 150.119199 Pressure (GPa) = 0.805200 0.919977 ** Time : 15.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.242499 1.222543 Potential energy (eV) = -1313.207453 -1313.187336 Total energy (eV) = -1311.964954 -1311.964793 Temperature (K) = 152.577645 150.127029 Pressure (GPa) = 1.027790 0.920320 ** Time : 15.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167989 1.222370 Potential energy (eV) = -1313.132474 -1313.187162 Total energy (eV) = -1311.964485 -1311.964792 Temperature (K) = 143.427924 150.105762 Pressure (GPa) = 0.928506 0.920346 ** Time : 15.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.411202 1.222967 Potential energy (eV) = -1313.376526 -1313.187761 Total energy (eV) = -1311.965325 -1311.964794 Temperature (K) = 173.294151 150.179143 Pressure (GPa) = 0.774515 0.919884 ** Time : 15.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.299945 1.223210 Potential energy (eV) = -1313.264792 -1313.188004 Total energy (eV) = -1311.964846 -1311.964794 Temperature (K) = 159.632014 150.208963 Pressure (GPa) = 0.858188 0.919690 ** Time : 15.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.195998 1.223124 Potential energy (eV) = -1313.160665 -1313.187918 Total energy (eV) = -1311.964667 -1311.964794 Temperature (K) = 146.867423 150.198455 Pressure (GPa) = 0.911562 0.919664 ** Time : 15.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.111266 1.222774 Potential energy (eV) = -1313.076165 -1313.187568 Total energy (eV) = -1311.964899 -1311.964794 Temperature (K) = 136.462347 150.155395 Pressure (GPa) = 0.971471 0.919827 ** Time : 16.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.183238 1.222650 Potential energy (eV) = -1313.148061 -1313.187444 Total energy (eV) = -1311.964822 -1311.964794 Temperature (K) = 145.300503 150.140223 Pressure (GPa) = 0.889198 0.919731 ** Time : 16.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.287488 1.222852 Potential energy (eV) = -1313.252275 -1313.187646 Total energy (eV) = -1311.964787 -1311.964794 Temperature (K) = 158.102201 150.165027 Pressure (GPa) = 0.896020 0.919657 ** Time : 16.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.290672 1.223063 Potential energy (eV) = -1313.255730 -1313.187858 Total energy (eV) = -1311.965058 -1311.964795 Temperature (K) = 158.493216 150.190891 Pressure (GPa) = 0.793602 0.919266 ** Time : 16.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.108295 1.222707 Potential energy (eV) = -1313.072575 -1313.187501 Total energy (eV) = -1311.964280 -1311.964793 Temperature (K) = 136.097480 150.147258 Pressure (GPa) = 0.801895 0.918902 ** Time : 16.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.258817 1.222819 Potential energy (eV) = -1313.223878 -1313.187613 Total energy (eV) = -1311.965060 -1311.964794 Temperature (K) = 154.581532 150.160944 Pressure (GPa) = 0.914924 0.918890 ** Time : 16.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.216851 1.222801 Potential energy (eV) = -1313.181485 -1313.187594 Total energy (eV) = -1311.964634 -1311.964794 Temperature (K) = 149.428066 150.158689 Pressure (GPa) = 0.910787 0.918865 ** Time : 16.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.179215 1.222667 Potential energy (eV) = -1313.143973 -1313.187460 Total energy (eV) = -1311.964757 -1311.964793 Temperature (K) = 144.806481 150.142271 Pressure (GPa) = 0.867078 0.918706 ** Time : 16.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.249348 1.222748 Potential energy (eV) = -1313.214476 -1313.187543 Total energy (eV) = -1311.965128 -1311.964794 Temperature (K) = 153.418661 150.152291 Pressure (GPa) = 0.791417 0.918317 ** Time : 16.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.068293 1.222278 Potential energy (eV) = -1313.032375 -1313.187070 Total energy (eV) = -1311.964082 -1311.964792 Temperature (K) = 131.185360 150.094465 Pressure (GPa) = 0.857607 0.918132 ** Time : 16.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.303464 1.222524 Potential energy (eV) = -1313.268702 -1313.187318 Total energy (eV) = -1311.965238 -1311.964794 Temperature (K) = 160.064137 150.124768 Pressure (GPa) = 0.947094 0.918220 ** Time : 16.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.102117 1.222159 Potential energy (eV) = -1313.066443 -1313.186952 Total energy (eV) = -1311.964326 -1311.964792 Temperature (K) = 135.338931 150.079962 Pressure (GPa) = 0.881724 0.918109 ** Time : 16.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.168189 1.221996 Potential energy (eV) = -1313.133121 -1313.186789 Total energy (eV) = -1311.964931 -1311.964793 Temperature (K) = 143.452464 150.059939 Pressure (GPa) = 0.878702 0.917990 ** Time : 16.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.233776 1.222032 Potential energy (eV) = -1313.198613 -1313.186825 Total energy (eV) = -1311.964836 -1311.964793 Temperature (K) = 151.506510 150.064296 Pressure (GPa) = 0.916218 0.917985 ** Time : 16.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.076236 1.221594 Potential energy (eV) = -1313.040713 -1313.186386 Total energy (eV) = -1311.964478 -1311.964792 Temperature (K) = 132.160677 150.010532 Pressure (GPa) = 0.943785 0.918062 ** Time : 16.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.172049 1.221446 Potential energy (eV) = -1313.136973 -1313.186238 Total energy (eV) = -1311.964924 -1311.964792 Temperature (K) = 143.926490 149.992316 Pressure (GPa) = 0.797832 0.917702 ** Time : 16.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.201023 1.221385 Potential energy (eV) = -1313.165568 -1313.186176 Total energy (eV) = -1311.964545 -1311.964792 Temperature (K) = 147.484425 149.984830 Pressure (GPa) = 0.845270 0.917486 ** Time : 16.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.288044 1.221583 Potential energy (eV) = -1313.252836 -1313.186375 Total energy (eV) = -1311.964792 -1311.964792 Temperature (K) = 158.170544 150.009192 Pressure (GPa) = 0.999365 0.917730 ** Time : 16.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.335332 1.221921 Potential energy (eV) = -1313.300373 -1313.186713 Total energy (eV) = -1311.965041 -1311.964792 Temperature (K) = 163.977480 150.050641 Pressure (GPa) = 0.773858 0.917303 ** Time : 16.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.188532 1.221822 Potential energy (eV) = -1313.153157 -1313.186614 Total energy (eV) = -1311.964625 -1311.964792 Temperature (K) = 145.950550 150.038511 Pressure (GPa) = 0.814545 0.916999 ** Time : 16.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.227753 1.221839 Potential energy (eV) = -1313.192646 -1313.186631 Total energy (eV) = -1311.964894 -1311.964792 Temperature (K) = 150.766828 150.040659 Pressure (GPa) = 0.989695 0.917213 ** Time : 17.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.308517 1.222094 Potential energy (eV) = -1313.273429 -1313.186887 Total energy (eV) = -1311.964913 -1311.964792 Temperature (K) = 160.684531 150.071965 Pressure (GPa) = 0.862617 0.917053 ** Time : 17.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.187793 1.221994 Potential energy (eV) = -1313.152450 -1313.186786 Total energy (eV) = -1311.964657 -1311.964792 Temperature (K) = 145.859749 150.059612 Pressure (GPa) = 0.934972 0.917105 ** Time : 17.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.214220 1.221971 Potential energy (eV) = -1313.179244 -1313.186764 Total energy (eV) = -1311.965024 -1311.964793 Temperature (K) = 149.105019 150.056821 Pressure (GPa) = 0.938754 0.917169 ** Time : 17.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.185326 1.221864 Potential energy (eV) = -1313.149664 -1313.186655 Total energy (eV) = -1311.964338 -1311.964791 Temperature (K) = 145.556864 150.043701 Pressure (GPa) = 0.846721 0.916963 ** Time : 17.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.275616 1.222020 Potential energy (eV) = -1313.240609 -1313.186812 Total energy (eV) = -1311.964993 -1311.964792 Temperature (K) = 156.644379 150.062889 Pressure (GPa) = 0.997251 0.917197 ** Time : 17.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.209910 1.221985 Potential energy (eV) = -1313.174608 -1313.186777 Total energy (eV) = -1311.964698 -1311.964792 Temperature (K) = 148.575806 150.058579 Pressure (GPa) = 0.923722 0.917216 ** Time : 17.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.136542 1.221738 Potential energy (eV) = -1313.101085 -1313.186529 Total energy (eV) = -1311.964543 -1311.964791 Temperature (K) = 139.566268 150.028254 Pressure (GPa) = 0.918679 0.917220 ** Time : 17.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340847 1.222082 Potential energy (eV) = -1313.306080 -1313.186874 Total energy (eV) = -1311.965233 -1311.964792 Temperature (K) = 164.654689 150.070406 Pressure (GPa) = 0.992461 0.917437 ** Time : 17.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.152880 1.221883 Potential energy (eV) = -1313.117266 -1313.186674 Total energy (eV) = -1311.964386 -1311.964791 Temperature (K) = 141.572524 150.045986 Pressure (GPa) = 0.917136 0.917436 ** Time : 17.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.273421 1.222030 Potential energy (eV) = -1313.238556 -1313.186822 Total energy (eV) = -1311.965135 -1311.964792 Temperature (K) = 156.374786 150.064120 Pressure (GPa) = 0.804569 0.917112 ** Time : 17.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.240615 1.222083 Potential energy (eV) = -1313.205171 -1313.186875 Total energy (eV) = -1311.964555 -1311.964791 Temperature (K) = 152.346323 150.070641 Pressure (GPa) = 0.892882 0.917043 ** Time : 17.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.436273 1.222694 Potential energy (eV) = -1313.401389 -1313.187486 Total energy (eV) = -1311.965116 -1311.964792 Temperature (K) = 176.372959 150.145576 Pressure (GPa) = 0.828406 0.916791 ** Time : 17.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.202356 1.222636 Potential energy (eV) = -1313.167188 -1313.187428 Total energy (eV) = -1311.964832 -1311.964792 Temperature (K) = 147.648137 150.138481 Pressure (GPa) = 0.736107 0.916277 ** Time : 17.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.137556 1.222395 Potential energy (eV) = -1313.102380 -1313.187187 Total energy (eV) = -1311.964824 -1311.964792 Temperature (K) = 139.690746 150.108884 Pressure (GPa) = 0.912182 0.916266 ** Time : 17.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.228535 1.222412 Potential energy (eV) = -1313.193264 -1313.187205 Total energy (eV) = -1311.964729 -1311.964792 Temperature (K) = 150.862920 150.111014 Pressure (GPa) = 1.014667 0.916544 ** Time : 17.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336128 1.222733 Potential energy (eV) = -1313.301429 -1313.187526 Total energy (eV) = -1311.965301 -1311.964794 Temperature (K) = 164.075226 150.150350 Pressure (GPa) = 0.863406 0.916394 ** Time : 17.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.067634 1.222297 Potential energy (eV) = -1313.031900 -1313.187089 Total energy (eV) = -1311.964266 -1311.964792 Temperature (K) = 131.104414 150.096850 Pressure (GPa) = 0.875341 0.916279 ** Time : 17.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.144388 1.222079 Potential energy (eV) = -1313.109353 -1313.186871 Total energy (eV) = -1311.964965 -1311.964793 Temperature (K) = 140.529686 150.070052 Pressure (GPa) = 0.888113 0.916200 ** Time : 17.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.227374 1.222093 Potential energy (eV) = -1313.191899 -1313.186885 Total energy (eV) = -1311.964525 -1311.964792 Temperature (K) = 150.720341 150.071868 Pressure (GPa) = 0.840927 0.915989 ** Time : 17.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.204182 1.222044 Potential energy (eV) = -1313.168977 -1313.186836 Total energy (eV) = -1311.964795 -1311.964792 Temperature (K) = 147.872353 150.065741 Pressure (GPa) = 0.975462 0.916155 ** Time : 18.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150490 1.221845 Potential energy (eV) = -1313.115401 -1313.186637 Total energy (eV) = -1311.964911 -1311.964792 Temperature (K) = 141.279033 150.041334 Pressure (GPa) = 0.923939 0.916177 ** Time : 18.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.128480 1.221586 Potential energy (eV) = -1313.092711 -1313.186377 Total energy (eV) = -1311.964231 -1311.964791 Temperature (K) = 138.576211 150.009574 Pressure (GPa) = 0.817057 0.915902 ** Time : 18.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.381826 1.222029 Potential energy (eV) = -1313.347260 -1313.186821 Total energy (eV) = -1311.965434 -1311.964793 Temperature (K) = 169.686912 150.063932 Pressure (GPa) = 0.892288 0.915837 ** Time : 18.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.055308 1.221570 Potential energy (eV) = -1313.019559 -1313.186361 Total energy (eV) = -1311.964251 -1311.964791 Temperature (K) = 129.590788 150.007532 Pressure (GPa) = 0.932971 0.915884 ** Time : 18.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.266983 1.221694 Potential energy (eV) = -1313.232233 -1313.186487 Total energy (eV) = -1311.965250 -1311.964792 Temperature (K) = 155.584228 150.022853 Pressure (GPa) = 0.841144 0.915679 ** Time : 18.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.276162 1.221844 Potential energy (eV) = -1313.241019 -1313.186636 Total energy (eV) = -1311.964857 -1311.964793 Temperature (K) = 156.711377 150.041177 Pressure (GPa) = 1.000111 0.915910 ** Time : 18.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.228072 1.221861 Potential energy (eV) = -1313.192665 -1313.186653 Total energy (eV) = -1311.964593 -1311.964792 Temperature (K) = 150.805971 150.043267 Pressure (GPa) = 0.881782 0.915817 ** Time : 18.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.203442 1.221810 Potential energy (eV) = -1313.168403 -1313.186603 Total energy (eV) = -1311.964961 -1311.964792 Temperature (K) = 147.781505 150.037104 Pressure (GPa) = 0.779334 0.915445 ** Time : 18.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.144257 1.221600 Potential energy (eV) = -1313.108480 -1313.186391 Total energy (eV) = -1311.964223 -1311.964791 Temperature (K) = 140.513580 150.011225 Pressure (GPa) = 0.902098 0.915409 ** Time : 18.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.429515 1.222163 Potential energy (eV) = -1313.394690 -1313.186955 Total energy (eV) = -1311.965175 -1311.964792 Temperature (K) = 175.543006 150.080417 Pressure (GPa) = 0.979189 0.915582 ** Time : 18.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.170655 1.222024 Potential energy (eV) = -1313.135194 -1313.186815 Total energy (eV) = -1311.964539 -1311.964791 Temperature (K) = 143.755274 150.063322 Pressure (GPa) = 0.954085 0.915686 ** Time : 18.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.035701 1.221522 Potential energy (eV) = -1313.000158 -1313.186312 Total energy (eV) = -1311.964457 -1311.964790 Temperature (K) = 127.183039 150.001650 Pressure (GPa) = 1.035673 0.916009 ** Time : 18.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.272208 1.221658 Potential energy (eV) = -1313.236982 -1313.186448 Total energy (eV) = -1311.964774 -1311.964790 Temperature (K) = 156.225868 150.018382 Pressure (GPa) = 0.962415 0.916134 ** Time : 18.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.390630 1.222111 Potential energy (eV) = -1313.355535 -1313.186902 Total energy (eV) = -1311.964905 -1311.964791 Temperature (K) = 170.767972 150.074010 Pressure (GPa) = 0.845915 0.915946 ** Time : 18.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.185028 1.222012 Potential energy (eV) = -1313.149527 -1313.186802 Total energy (eV) = -1311.964499 -1311.964790 Temperature (K) = 145.520323 150.061835 Pressure (GPa) = 0.932613 0.915990 ** Time : 18.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.379464 1.222432 Potential energy (eV) = -1313.344682 -1313.187223 Total energy (eV) = -1311.965217 -1311.964791 Temperature (K) = 169.396870 150.113395 Pressure (GPa) = 0.834006 0.915772 ** Time : 18.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.233575 1.222461 Potential energy (eV) = -1313.198109 -1313.187252 Total energy (eV) = -1311.964535 -1311.964790 Temperature (K) = 151.481725 150.117034 Pressure (GPa) = 0.902848 0.915737 ** Time : 18.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261103 1.222564 Potential energy (eV) = -1313.226232 -1313.187355 Total energy (eV) = -1311.965128 -1311.964791 Temperature (K) = 154.862256 150.129621 Pressure (GPa) = 1.052593 0.916100 ** Time : 18.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.101927 1.222245 Potential energy (eV) = -1313.066449 -1313.187035 Total energy (eV) = -1311.964522 -1311.964790 Temperature (K) = 135.315489 150.090430 Pressure (GPa) = 0.999689 0.916321 ** Time : 18.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.304581 1.222462 Potential energy (eV) = -1313.269452 -1313.187253 Total energy (eV) = -1311.964872 -1311.964791 Temperature (K) = 160.201228 150.117108 Pressure (GPa) = 0.842851 0.916127 ** Time : 19.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.419704 1.222981 Potential energy (eV) = -1313.384647 -1313.187772 Total energy (eV) = -1311.964943 -1311.964791 Temperature (K) = 174.338190 150.180847 Pressure (GPa) = 0.882206 0.916038 ** Time : 19.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.198311 1.222916 Potential energy (eV) = -1313.162746 -1313.187706 Total energy (eV) = -1311.964435 -1311.964790 Temperature (K) = 147.151387 150.172896 Pressure (GPa) = 0.872704 0.915924 ** Time : 19.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.203701 1.222866 Potential energy (eV) = -1313.168488 -1313.187656 Total energy (eV) = -1311.964787 -1311.964790 Temperature (K) = 147.813335 150.166719 Pressure (GPa) = 0.854722 0.915764 ** Time : 19.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.218151 1.222854 Potential energy (eV) = -1313.182809 -1313.187643 Total energy (eV) = -1311.964658 -1311.964790 Temperature (K) = 149.587782 150.165208 Pressure (GPa) = 0.978177 0.915927 ** Time : 19.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.243592 1.222908 Potential energy (eV) = -1313.208151 -1313.187697 Total energy (eV) = -1311.964559 -1311.964789 Temperature (K) = 152.711853 150.171839 Pressure (GPa) = 1.030084 0.916224 ** Time : 19.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.070141 1.222511 Potential energy (eV) = -1313.034709 -1313.187299 Total energy (eV) = -1311.964568 -1311.964789 Temperature (K) = 131.412269 150.123113 Pressure (GPa) = 0.983977 0.916400 ** Time : 19.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.122650 1.222252 Potential energy (eV) = -1313.087021 -1313.187040 Total energy (eV) = -1311.964371 -1311.964788 Temperature (K) = 137.860307 150.091344 Pressure (GPa) = 0.903353 0.916367 ** Time : 19.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320551 1.222506 Potential energy (eV) = -1313.285499 -1313.187294 Total energy (eV) = -1311.964948 -1311.964788 Temperature (K) = 162.162312 150.122535 Pressure (GPa) = 0.877040 0.916265 ** Time : 19.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.222219 1.222505 Potential energy (eV) = -1313.187030 -1313.187293 Total energy (eV) = -1311.964811 -1311.964788 Temperature (K) = 150.087263 150.122445 Pressure (GPa) = 0.964160 0.916388 ** Time : 19.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.152025 1.222324 Potential energy (eV) = -1313.116600 -1313.187112 Total energy (eV) = -1311.964575 -1311.964787 Temperature (K) = 141.467481 150.100195 Pressure (GPa) = 0.931605 0.916428 ** Time : 19.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.190976 1.222244 Potential energy (eV) = -1313.155960 -1313.187032 Total energy (eV) = -1311.964984 -1311.964788 Temperature (K) = 146.250687 150.090325 Pressure (GPa) = 0.919859 0.916436 ** Time : 19.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.178521 1.222132 Potential energy (eV) = -1313.143109 -1313.186919 Total energy (eV) = -1311.964588 -1311.964787 Temperature (K) = 144.721181 150.076593 Pressure (GPa) = 0.843241 0.916249 ** Time : 19.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.177236 1.222017 Potential energy (eV) = -1313.142014 -1313.186805 Total energy (eV) = -1311.964779 -1311.964787 Temperature (K) = 144.563361 150.062529 Pressure (GPa) = 0.915533 0.916247 ** Time : 19.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.248646 1.222085 Potential energy (eV) = -1313.213621 -1313.186873 Total energy (eV) = -1311.964974 -1311.964788 Temperature (K) = 153.332508 150.070849 Pressure (GPa) = 0.880008 0.916155 ** Time : 19.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261914 1.222186 Potential energy (eV) = -1313.226584 -1313.186974 Total energy (eV) = -1311.964670 -1311.964788 Temperature (K) = 154.961808 150.083263 Pressure (GPa) = 0.863896 0.916022 ** Time : 19.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.258643 1.222279 Potential energy (eV) = -1313.223628 -1313.187067 Total energy (eV) = -1311.964985 -1311.964788 Temperature (K) = 154.560093 150.094596 Pressure (GPa) = 1.014793 0.916273 ** Time : 19.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.992153 1.221697 Potential energy (eV) = -1312.956366 -1313.186484 Total energy (eV) = -1311.964214 -1311.964787 Temperature (K) = 121.835343 150.023235 Pressure (GPa) = 0.894490 0.916218 ** Time : 19.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.267272 1.221812 Potential energy (eV) = -1313.232267 -1313.186599 Total energy (eV) = -1311.964995 -1311.964787 Temperature (K) = 155.619770 150.037332 Pressure (GPa) = 0.737510 0.915767 ** Time : 19.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.230239 1.221833 Potential energy (eV) = -1313.194847 -1313.186620 Total energy (eV) = -1311.964608 -1311.964787 Temperature (K) = 151.072164 150.039932 Pressure (GPa) = 0.984060 0.915939 ** Time : 19.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.286457 1.221995 Potential energy (eV) = -1313.251422 -1313.186783 Total energy (eV) = -1311.964965 -1311.964787 Temperature (K) = 157.975675 150.059821 Pressure (GPa) = 0.961990 0.916054 ** Time : 20.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.098368 1.221686 Potential energy (eV) = -1313.062919 -1313.186473 Total energy (eV) = -1311.964550 -1311.964787 Temperature (K) = 134.878506 150.021868 Pressure (GPa) = 0.908901 0.916037 Peak dynamic memory used = 0.65 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 9.6376 Calculation of real space energy and derivatives 261.5320 Calculation of matrix inversion 0.0324 Molecular dynamics - update of geometry 0.5602 Molecular dynamics - predictor 0.0632 Molecular dynamics - corrector 0.0499 Molecular dynamics - velocity correction 0.0522 Global summation overhead 0.0465 -------------------------------------------------------------------------------- Total CPU time 272.7987 -------------------------------------------------------------------------------- Dump file written as example15.grs GULP trajectory file written as example15.trg Job Finished at 15:17.25 21st December 2016 ******************************************* gulp < ./example16.gin | tee ./example16.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conp - constant pressure calculation * ******************************************************************************** * Example of a shell model MD run for quartz * ******************************************************************************** Job Started at 15:17.25 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 15 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.833380 0.000000 0.000000 -2.416690 4.185830 0.000000 0.000000 0.000000 5.345010 Cell parameters (Angstroms/Degrees): a = 4.8334 alpha = 90.0000 b = 4.8334 beta = 90.0000 c = 5.3450 gamma = 120.0000 Initial cell volume = 108.138673 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.463746 * 0.000000 * 0.333333 * 4.00000 1.000000 2 Si c 0.000000 * 0.463746 * 0.666667 * 4.00000 1.000000 3 Si c 0.536254 * 0.536254 * 0.000000 * 4.00000 1.000000 4 O c 0.408155 * 0.278819 * 0.224995 * 0.86902 1.000000 5 O c 0.721181 * 0.129335 * 0.558329 * 0.86902 1.000000 6 O c 0.870665 * 0.591845 * 0.891662 * 0.86902 1.000000 7 O c 0.129335 * 0.721181 * 0.441671 * 0.86902 1.000000 8 O c 0.591845 * 0.870665 * 0.108338 * 0.86902 1.000000 9 O c 0.278819 * 0.408155 * 0.775005 * 0.86902 1.000000 10 O s 0.428076 * 0.276220 * 0.213085 * -2.86902 1.000000 11 O s 0.723780 * 0.151855 * 0.546418 * -2.86902 1.000000 12 O s 0.848145 * 0.571924 * 0.879751 * -2.86902 1.000000 13 O s 0.151855 * 0.723780 * 0.453582 * -2.86902 1.000000 14 O s 0.571924 * 0.848145 * 0.120249 * -2.86902 1.000000 15 O s 0.276220 * 0.428076 * 0.786915 * -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 14.40 0.869020 0.730 0.000 1.360 O Shell 8 1.60 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 12.000000 Angstroms Taper potentials to zero over 1.0000 Angstroms using polynomial General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 106.71938202 eV Three-body potentials = 0.04837195 eV Monopole - monopole (real) = -108.09380331 eV Monopole - monopole (recip)= -384.78487081 eV Monopole - monopole (total)= -492.87867412 eV -------------------------------------------------------------------------------- Total lattice energy = -386.11092015 eV -------------------------------------------------------------------------------- Total lattice energy = -37253.8015 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using the leapfrog Verlet algorithm. Core-shell wave numbers: O : 3761.37 cm**(-1) Above wave numbers must be larger than the vibrational modes for this system. ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Isothermal/baric ensemble (NPT) to be used Friction for temperature bath = 0.050000 Friction for pressure bath = 0.050000 No. of mobile ions = 9 No. of degrees of freedom = 24 Time step = 0.000100 ps Equilibration time = 0.500000 ps Production time = 0.200000 ps Scaling time = 0.500000 ps Scaling frequency = 0.000100 ps Sampling frequency = 0.010000 ps Write frequency = 0.010000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307775 0.307775 Potential energy (eV) = -385.725818 -385.725818 Total energy (eV) = -385.418043 -385.418043 Temperature (K) = 297.631867 297.631867 C/S temperature (K) = 0.733573 0.733573 Pressure (GPa) = 0.637171 0.637171 Cell parameter : a (A) = 4.835152 4.835152 Cell parameter : b (A) = 4.830858 4.830858 Cell parameter : c (A) = 5.350792 5.350792 Cell angle : alpha (o) = 90.000000 90.000000 Cell angle : beta (o) = 90.054174 90.054174 Cell angle : gamma (o) = 119.956106 119.956106 Cell volume : (A**3) = 108.286608 108.286608 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308994 0.308385 Potential energy (eV) = -385.643134 -385.684476 Total energy (eV) = -385.334139 -385.376091 Temperature (K) = 298.810678 298.221273 C/S temperature (K) = 0.695342 0.714457 Pressure (GPa) = 0.531659 0.584003 Cell parameter : a (A) = 4.847693 4.841422 Cell parameter : b (A) = 4.825198 4.828028 Cell parameter : c (A) = 5.354343 5.352568 Cell angle : alpha (o) = 89.908035 89.954018 Cell angle : beta (o) = 90.145441 90.099808 Cell angle : gamma (o) = 120.033910 119.995008 Cell volume : (A**3) = 108.426922 108.356765 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311195 0.309322 Potential energy (eV) = -385.674096 -385.681016 Total energy (eV) = -385.362900 -385.371694 Temperature (K) = 300.938872 299.127139 C/S temperature (K) = 0.810469 0.746461 Pressure (GPa) = 1.502316 0.889059 Cell parameter : a (A) = 4.867855 4.850233 Cell parameter : b (A) = 4.830574 4.828877 Cell parameter : c (A) = 5.350545 5.351894 Cell angle : alpha (o) = 89.840829 89.916288 Cell angle : beta (o) = 90.051315 90.083643 Cell angle : gamma (o) = 120.217494 120.069170 Cell volume : (A**3) = 108.719484 108.477672 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309719 0.309421 Potential energy (eV) = -385.909640 -385.738172 Total energy (eV) = -385.599921 -385.428751 Temperature (K) = 299.511358 299.223194 C/S temperature (K) = 0.833327 0.768178 Pressure (GPa) = 1.615649 1.067901 Cell parameter : a (A) = 4.870312 4.855253 Cell parameter : b (A) = 4.842637 4.832317 Cell parameter : c (A) = 5.354957 5.352659 Cell angle : alpha (o) = 90.031711 89.945144 Cell angle : beta (o) = 89.884549 90.033870 Cell angle : gamma (o) = 120.178866 120.096594 Cell volume : (A**3) = 109.178920 108.652984 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308282 0.309193 Potential energy (eV) = -385.656990 -385.721936 Total energy (eV) = -385.348708 -385.412742 Temperature (K) = 298.121752 299.002905 C/S temperature (K) = 0.812143 0.776971 Pressure (GPa) = 1.587818 1.168191 Cell parameter : a (A) = 4.859522 4.856107 Cell parameter : b (A) = 4.852217 4.836297 Cell parameter : c (A) = 5.368984 5.355924 Cell angle : alpha (o) = 90.328491 90.021813 Cell angle : beta (o) = 89.896421 90.006380 Cell angle : gamma (o) = 119.983769 120.074029 Cell volume : (A**3) = 109.652887 108.852964 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310007 0.309329 Potential energy (eV) = -385.761231 -385.728485 Total energy (eV) = -385.451224 -385.419156 Temperature (K) = 299.789682 299.134035 C/S temperature (K) = 0.708410 0.765544 Pressure (GPa) = 0.090576 0.986326 Cell parameter : a (A) = 4.846386 4.854487 Cell parameter : b (A) = 4.859881 4.840228 Cell parameter : c (A) = 5.375031 5.359109 Cell angle : alpha (o) = 90.461975 90.095174 Cell angle : beta (o) = 89.940967 89.995478 Cell angle : gamma (o) = 119.749219 120.019894 Cell volume : (A**3) = 109.908338 109.028860 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311369 0.309620 Potential energy (eV) = -385.865029 -385.747991 Total energy (eV) = -385.553660 -385.438371 Temperature (K) = 301.106494 299.415815 C/S temperature (K) = 0.853501 0.778109 Pressure (GPa) = -0.694378 0.746791 Cell parameter : a (A) = 4.835536 4.851779 Cell parameter : b (A) = 4.863603 4.843567 Cell parameter : c (A) = 5.368434 5.360441 Cell angle : alpha (o) = 90.429332 90.142911 Cell angle : beta (o) = 89.847772 89.974377 Cell angle : gamma (o) = 119.545298 119.952095 Cell volume : (A**3) = 109.834841 109.144000 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307524 0.309358 Potential energy (eV) = -385.864310 -385.762531 Total energy (eV) = -385.556786 -385.453173 Temperature (K) = 297.388288 299.162374 C/S temperature (K) = 0.839171 0.785742 Pressure (GPa) = -1.456878 0.473437 Cell parameter : a (A) = 4.837519 4.849997 Cell parameter : b (A) = 4.858751 4.845465 Cell parameter : c (A) = 5.359441 5.360316 Cell angle : alpha (o) = 90.313664 90.164255 Cell angle : beta (o) = 89.842500 89.957892 Cell angle : gamma (o) = 119.642620 119.913410 Cell volume : (A**3) = 109.482235 109.186279 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311238 0.309567 Potential energy (eV) = -385.609316 -385.745507 Total energy (eV) = -385.298079 -385.435940 Temperature (K) = 300.980029 299.364336 C/S temperature (K) = 0.611159 0.766344 Pressure (GPa) = -2.038593 0.196060 Cell parameter : a (A) = 4.845096 4.849452 Cell parameter : b (A) = 4.845039 4.845418 Cell parameter : c (A) = 5.358986 5.360168 Cell angle : alpha (o) = 90.110804 90.158316 Cell angle : beta (o) = 90.031894 89.966115 Cell angle : gamma (o) = 119.921476 119.914307 Cell volume : (A**3) = 109.032146 109.169154 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309671 0.309577 Potential energy (eV) = -385.871597 -385.758116 Total energy (eV) = -385.561926 -385.448539 Temperature (K) = 299.464638 299.374366 C/S temperature (K) = 0.815449 0.771254 Pressure (GPa) = -1.829324 -0.005449 Cell parameter : a (A) = 4.843328 4.848840 Cell parameter : b (A) = 4.829026 4.843778 Cell parameter : c (A) = 5.352028 5.359354 Cell angle : alpha (o) = 89.958082 90.138292 Cell angle : beta (o) = 90.098188 89.979322 Cell angle : gamma (o) = 120.005552 119.923431 Cell volume : (A**3) = 108.399543 109.092193 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308271 0.309459 Potential energy (eV) = -385.690519 -385.751971 Total energy (eV) = -385.382247 -385.442512 Temperature (K) = 298.111490 299.259559 C/S temperature (K) = 0.507790 0.747303 Pressure (GPa) = -0.120287 -0.015901 Cell parameter : a (A) = 4.848710 4.848828 Cell parameter : b (A) = 4.824417 4.842018 Cell parameter : c (A) = 5.339821 5.357578 Cell angle : alpha (o) = 89.992685 90.125055 Cell angle : beta (o) = 89.982744 89.979633 Cell angle : gamma (o) = 120.044230 119.934413 Cell volume : (A**3) = 108.127105 109.004457 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310476 0.309543 Potential energy (eV) = -385.892682 -385.763697 Total energy (eV) = -385.582207 -385.454153 Temperature (K) = 300.243138 299.341524 C/S temperature (K) = 0.934681 0.762918 Pressure (GPa) = 0.517715 0.028578 Cell parameter : a (A) = 4.849742 4.848904 Cell parameter : b (A) = 4.833380 4.841298 Cell parameter : c (A) = 5.334082 5.355620 Cell angle : alpha (o) = 90.175175 90.129232 Cell angle : beta (o) = 89.938439 89.976200 Cell angle : gamma (o) = 120.068941 119.945623 Cell volume : (A**3) = 108.207080 108.938009 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309337 0.309528 Potential energy (eV) = -385.710587 -385.759611 Total energy (eV) = -385.401250 -385.450084 Temperature (K) = 299.142276 299.326197 C/S temperature (K) = 0.633361 0.752952 Pressure (GPa) = 0.545503 0.068296 Cell parameter : a (A) = 4.833607 4.847727 Cell parameter : b (A) = 4.838180 4.841059 Cell parameter : c (A) = 5.344108 5.354735 Cell angle : alpha (o) = 90.293239 90.141848 Cell angle : beta (o) = 89.984457 89.976835 Cell angle : gamma (o) = 119.852854 119.938487 Cell volume : (A**3) = 108.391218 108.895948 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309707 0.309540 Potential energy (eV) = -385.928188 -385.771653 Total energy (eV) = -385.618481 -385.462112 Temperature (K) = 299.500149 299.338622 C/S temperature (K) = 0.851918 0.760021 Pressure (GPa) = -0.137096 0.053615 Cell parameter : a (A) = 4.823592 4.846004 Cell parameter : b (A) = 4.835576 4.840667 Cell parameter : c (A) = 5.353508 5.354647 Cell angle : alpha (o) = 90.170131 90.143868 Cell angle : beta (o) = 90.006800 89.978976 Cell angle : gamma (o) = 119.751959 119.925164 Cell volume : (A**3) = 108.408981 108.861165 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308282 0.309456 Potential energy (eV) = -385.643058 -385.763080 Total energy (eV) = -385.334776 -385.453623 Temperature (K) = 298.121448 299.257477 C/S temperature (K) = 0.591358 0.748777 Pressure (GPa) = 0.387698 0.075865 Cell parameter : a (A) = 4.837376 4.845428 Cell parameter : b (A) = 4.838576 4.840528 Cell parameter : c (A) = 5.346612 5.354112 Cell angle : alpha (o) = 90.089002 90.140210 Cell angle : beta (o) = 89.964657 89.978021 Cell angle : gamma (o) = 119.925175 119.925165 Cell volume : (A**3) = 108.458380 108.834313 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311439 0.309580 Potential energy (eV) = -385.763955 -385.763134 Total energy (eV) = -385.452516 -385.453554 Temperature (K) = 301.174559 299.377295 C/S temperature (K) = 0.782600 0.750891 Pressure (GPa) = 0.116625 0.078370 Cell parameter : a (A) = 4.844778 4.845388 Cell parameter : b (A) = 4.843952 4.840742 Cell parameter : c (A) = 5.336040 5.352982 Cell angle : alpha (o) = 90.184325 90.142968 Cell angle : beta (o) = 89.921958 89.974517 Cell angle : gamma (o) = 119.931075 119.925534 Cell volume : (A**3) = 108.523146 108.814865 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308884 0.309539 Potential energy (eV) = -385.826241 -385.766846 Total energy (eV) = -385.517356 -385.457307 Temperature (K) = 298.704231 299.337703 C/S temperature (K) = 0.804185 0.754026 Pressure (GPa) = 0.539186 0.105425 Cell parameter : a (A) = 4.836883 4.844887 Cell parameter : b (A) = 4.841508 4.840787 Cell parameter : c (A) = 5.344055 5.352457 Cell angle : alpha (o) = 90.186272 90.145515 Cell angle : beta (o) = 89.944246 89.972737 Cell angle : gamma (o) = 119.797601 119.918009 Cell volume : (A**3) = 108.599426 108.802192 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310019 0.309566 Potential energy (eV) = -385.877665 -385.773003 Total energy (eV) = -385.567646 -385.463437 Temperature (K) = 299.801880 299.363491 C/S temperature (K) = 0.776809 0.755291 Pressure (GPa) = 0.627403 0.134258 Cell parameter : a (A) = 4.836098 4.844399 Cell parameter : b (A) = 4.843350 4.840929 Cell parameter : c (A) = 5.354621 5.352577 Cell angle : alpha (o) = 90.183171 90.147607 Cell angle : beta (o) = 89.923969 89.970027 Cell angle : gamma (o) = 119.850805 119.914275 Cell volume : (A**3) = 108.779991 108.800958 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307847 0.309476 Potential energy (eV) = -385.530722 -385.760251 Total energy (eV) = -385.222874 -385.450776 Temperature (K) = 297.701179 299.276000 C/S temperature (K) = 0.791196 0.757181 Pressure (GPa) = 1.490839 0.205316 Cell parameter : a (A) = 4.840689 4.844204 Cell parameter : b (A) = 4.852499 4.841538 Cell parameter : c (A) = 5.353117 5.352606 Cell angle : alpha (o) = 90.431034 90.162524 Cell angle : beta (o) = 89.836041 89.962975 Cell angle : gamma (o) = 119.835525 119.910130 Cell volume : (A**3) = 109.072385 108.815244 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311542 0.309579 Potential energy (eV) = -385.933784 -385.768928 Total energy (eV) = -385.622242 -385.459349 Temperature (K) = 301.274505 299.375926 C/S temperature (K) = 0.883133 0.763479 Pressure (GPa) = -0.098393 0.189715 Cell parameter : a (A) = 4.843007 4.844144 Cell parameter : b (A) = 4.859054 4.842414 Cell parameter : c (A) = 5.349882 5.352469 Cell angle : alpha (o) = 90.630733 90.185935 Cell angle : beta (o) = 89.868296 89.958241 Cell angle : gamma (o) = 119.740672 119.901657 Cell volume : (A**3) = 109.305346 108.839749 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308356 0.309521 Potential energy (eV) = -385.760444 -385.768524 Total energy (eV) = -385.452088 -385.459003 Temperature (K) = 298.193492 299.319619 C/S temperature (K) = 0.894694 0.769727 Pressure (GPa) = -0.762593 0.144575 Cell parameter : a (A) = 4.839596 4.843927 Cell parameter : b (A) = 4.856119 4.843066 Cell parameter : c (A) = 5.352894 5.352490 Cell angle : alpha (o) = 90.460347 90.199002 Cell angle : beta (o) = 89.944131 89.957569 Cell angle : gamma (o) = 119.783833 119.896047 Cell volume : (A**3) = 109.179946 108.855949 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310970 0.309587 Potential energy (eV) = -385.760287 -385.768150 Total energy (eV) = -385.449317 -385.458563 Temperature (K) = 300.721408 299.383337 C/S temperature (K) = 0.764812 0.769504 Pressure (GPa) = -2.207844 0.038193 Cell parameter : a (A) = 4.827812 4.843195 Cell parameter : b (A) = 4.844634 4.843138 Cell parameter : c (A) = 5.354406 5.352577 Cell angle : alpha (o) = 90.150688 90.196806 Cell angle : beta (o) = 89.935407 89.956562 Cell angle : gamma (o) = 119.729986 119.888498 Cell volume : (A**3) = 108.749421 108.851107 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308219 0.309527 Potential energy (eV) = -385.802064 -385.769624 Total energy (eV) = -385.493846 -385.460097 Temperature (K) = 298.060590 299.325826 C/S temperature (K) = 0.800876 0.770868 Pressure (GPa) = -1.161637 -0.013784 Cell parameter : a (A) = 4.831027 4.842666 Cell parameter : b (A) = 4.832889 4.842692 Cell parameter : c (A) = 5.339897 5.352025 Cell angle : alpha (o) = 90.111846 90.193112 Cell angle : beta (o) = 89.894929 89.953882 Cell angle : gamma (o) = 119.801213 119.884703 Cell volume : (A**3) = 108.187020 108.822233 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312241 0.309640 Potential energy (eV) = -385.780213 -385.770065 Total energy (eV) = -385.467971 -385.460425 Temperature (K) = 301.950592 299.435192 C/S temperature (K) = 0.843225 0.773883 Pressure (GPa) = 0.937365 0.025851 Cell parameter : a (A) = 4.842808 4.842672 Cell parameter : b (A) = 4.837020 4.842456 Cell parameter : c (A) = 5.333706 5.351262 Cell angle : alpha (o) = 90.225285 90.194452 Cell angle : beta (o) = 89.941545 89.953368 Cell angle : gamma (o) = 119.984050 119.888843 Cell volume : (A**3) = 108.218396 108.797074 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307431 0.309552 Potential energy (eV) = -385.856198 -385.773511 Total energy (eV) = -385.548767 -385.463959 Temperature (K) = 297.298495 299.349724 C/S temperature (K) = 0.777703 0.774035 Pressure (GPa) = 0.835424 0.058181 Cell parameter : a (A) = 4.834244 4.842335 Cell parameter : b (A) = 4.843703 4.842506 Cell parameter : c (A) = 5.342380 5.350907 Cell angle : alpha (o) = 90.255485 90.196894 Cell angle : beta (o) = 89.959806 89.953626 Cell angle : gamma (o) = 119.892904 119.889005 Cell volume : (A**3) = 108.451150 108.783237 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311492 0.309627 Potential energy (eV) = -385.633219 -385.768115 Total energy (eV) = -385.321727 -385.458488 Temperature (K) = 301.226077 299.421891 C/S temperature (K) = 0.839232 0.776543 Pressure (GPa) = 0.992315 0.093946 Cell parameter : a (A) = 4.829450 4.841839 Cell parameter : b (A) = 4.846391 4.842655 Cell parameter : c (A) = 5.349663 5.350859 Cell angle : alpha (o) = 90.258077 90.199247 Cell angle : beta (o) = 89.875992 89.950640 Cell angle : gamma (o) = 119.693138 119.881472 Cell volume : (A**3) = 108.768551 108.782672 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310658 0.309665 Potential energy (eV) = -385.916342 -385.773605 Total energy (eV) = -385.605684 -385.463940 Temperature (K) = 300.419725 299.458848 C/S temperature (K) = 0.928681 0.782178 Pressure (GPa) = -0.380899 0.076314 Cell parameter : a (A) = 4.842125 4.841850 Cell parameter : b (A) = 4.846402 4.842794 Cell parameter : c (A) = 5.345900 5.350675 Cell angle : alpha (o) = 90.331366 90.204140 Cell angle : beta (o) = 89.860387 89.947297 Cell angle : gamma (o) = 119.834558 119.879734 Cell volume : (A**3) = 108.823128 108.784170 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307808 0.309598 Potential energy (eV) = -385.694147 -385.770767 Total energy (eV) = -385.386339 -385.461169 Temperature (K) = 297.662996 299.394710 C/S temperature (K) = 0.840872 0.784274 Pressure (GPa) = 0.193022 0.080511 Cell parameter : a (A) = 4.844843 4.841957 Cell parameter : b (A) = 4.845151 4.842878 Cell parameter : c (A) = 5.345632 5.350495 Cell angle : alpha (o) = 90.339395 90.208971 Cell angle : beta (o) = 89.890847 89.945281 Cell angle : gamma (o) = 119.898707 119.880412 Cell volume : (A**3) = 108.780549 108.784041 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311485 0.309663 Potential energy (eV) = -385.840739 -385.773180 Total energy (eV) = -385.529253 -385.463516 Temperature (K) = 301.219322 299.457628 C/S temperature (K) = 0.855307 0.786723 Pressure (GPa) = -0.813267 0.049747 Cell parameter : a (A) = 4.828819 4.841504 Cell parameter : b (A) = 4.840559 4.842798 Cell parameter : c (A) = 5.353606 5.350602 Cell angle : alpha (o) = 90.204858 90.208829 Cell angle : beta (o) = 89.857429 89.942252 Cell angle : gamma (o) = 119.694665 119.874007 Cell volume : (A**3) = 108.702262 108.781221 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308619 0.309629 Potential energy (eV) = -385.762753 -385.772832 Total energy (eV) = -385.454134 -385.463204 Temperature (K) = 298.447292 299.423950 C/S temperature (K) = 0.811727 0.787557 Pressure (GPa) = 0.006118 0.048354 Cell parameter : a (A) = 4.823305 4.840897 Cell parameter : b (A) = 4.840707 4.842728 Cell parameter : c (A) = 5.350543 5.350600 Cell angle : alpha (o) = 90.158619 90.207155 Cell angle : beta (o) = 89.866923 89.939741 Cell angle : gamma (o) = 119.654665 119.866695 Cell volume : (A**3) = 108.562760 108.773939 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310645 0.309661 Potential energy (eV) = -385.806997 -385.773934 Total energy (eV) = -385.496352 -385.464273 Temperature (K) = 300.407010 299.455662 C/S temperature (K) = 0.864616 0.790043 Pressure (GPa) = 0.246254 0.054717 Cell parameter : a (A) = 4.833125 4.840646 Cell parameter : b (A) = 4.848092 4.842901 Cell parameter : c (A) = 5.340259 5.350267 Cell angle : alpha (o) = 90.353852 90.211887 Cell angle : beta (o) = 89.889353 89.938115 Cell angle : gamma (o) = 119.772106 119.863644 Cell volume : (A**3) = 108.611522 108.768700 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309273 0.309649 Potential energy (eV) = -385.835315 -385.775852 Total energy (eV) = -385.526042 -385.466203 Temperature (K) = 299.080134 299.443927 C/S temperature (K) = 0.845319 0.791770 Pressure (GPa) = 0.560750 0.070476 Cell parameter : a (A) = 4.835112 4.840473 Cell parameter : b (A) = 4.848144 4.843065 Cell parameter : c (A) = 5.343058 5.350042 Cell angle : alpha (o) = 90.407539 90.218001 Cell angle : beta (o) = 89.877279 89.936214 Cell angle : gamma (o) = 119.762989 119.860499 Cell volume : (A**3) = 108.723466 108.767286 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310390 0.309672 Potential energy (eV) = -385.736467 -385.774659 Total energy (eV) = -385.426077 -385.464987 Temperature (K) = 300.160480 299.465640 C/S temperature (K) = 0.879158 0.794418 Pressure (GPa) = 0.589593 0.086088 Cell parameter : a (A) = 4.829570 4.840143 Cell parameter : b (A) = 4.846713 4.843176 Cell parameter : c (A) = 5.360243 5.350351 Cell angle : alpha (o) = 90.165255 90.216403 Cell angle : beta (o) = 89.891379 89.934856 Cell angle : gamma (o) = 119.767596 119.857684 Cell volume : (A**3) = 108.913400 108.771714 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309362 0.309663 Potential energy (eV) = -385.828948 -385.776256 Total energy (eV) = -385.519586 -385.466593 Temperature (K) = 299.166443 299.456840 C/S temperature (K) = 0.847175 0.795970 Pressure (GPa) = -0.429147 0.070923 Cell parameter : a (A) = 4.829077 4.839817 Cell parameter : b (A) = 4.848433 4.843330 Cell parameter : c (A) = 5.358818 5.350600 Cell angle : alpha (o) = 90.114243 90.213398 Cell angle : beta (o) = 89.907469 89.934050 Cell angle : gamma (o) = 119.753866 119.854630 Cell volume : (A**3) = 108.927096 108.776284 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310468 0.309686 Potential energy (eV) = -385.821666 -385.777553 Total energy (eV) = -385.511198 -385.467868 Temperature (K) = 300.235330 299.479083 C/S temperature (K) = 0.939629 0.800074 Pressure (GPa) = -0.940630 0.042140 Cell parameter : a (A) = 4.838575 4.839782 Cell parameter : b (A) = 4.845210 4.843384 Cell parameter : c (A) = 5.344469 5.350425 Cell angle : alpha (o) = 90.252919 90.214528 Cell angle : beta (o) = 89.879887 89.932503 Cell angle : gamma (o) = 119.786989 119.852697 Cell volume : (A**3) = 108.739983 108.775247 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309825 0.309690 Potential energy (eV) = -385.757173 -385.776987 Total energy (eV) = -385.447348 -385.467298 Temperature (K) = 299.613642 299.482821 C/S temperature (K) = 0.812921 0.800431 Pressure (GPa) = -1.055485 0.011771 Cell parameter : a (A) = 4.840511 4.839802 Cell parameter : b (A) = 4.838170 4.843239 Cell parameter : c (A) = 5.341950 5.350189 Cell angle : alpha (o) = 90.216229 90.214575 Cell angle : beta (o) = 89.888602 89.931283 Cell angle : gamma (o) = 119.926636 119.854751 Cell volume : (A**3) = 108.422705 108.765454 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310097 0.309701 Potential energy (eV) = -385.817664 -385.778086 Total energy (eV) = -385.507567 -385.468386 Temperature (K) = 299.876535 299.493462 C/S temperature (K) = 0.934132 0.804045 Pressure (GPa) = 0.213052 0.017225 Cell parameter : a (A) = 4.825762 4.839423 Cell parameter : b (A) = 4.834848 4.843012 Cell parameter : c (A) = 5.352576 5.350254 Cell angle : alpha (o) = 90.071405 90.210705 Cell angle : beta (o) = 89.927078 89.931169 Cell angle : gamma (o) = 119.874956 119.855297 Cell volume : (A**3) = 108.289812 108.752599 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309854 0.309705 Potential energy (eV) = -385.826277 -385.779355 Total energy (eV) = -385.516423 -385.469650 Temperature (K) = 299.641760 299.497364 C/S temperature (K) = 0.871364 0.805816 Pressure (GPa) = 0.652826 0.033929 Cell parameter : a (A) = 4.823332 4.838999 Cell parameter : b (A) = 4.839694 4.842925 Cell parameter : c (A) = 5.349472 5.350233 Cell angle : alpha (o) = 90.172905 90.209711 Cell angle : beta (o) = 89.916668 89.930788 Cell angle : gamma (o) = 119.732838 119.852075 Cell volume : (A**3) = 108.434507 108.744228 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309718 0.309705 Potential energy (eV) = -385.709118 -385.777554 Total energy (eV) = -385.399400 -385.467849 Temperature (K) = 299.510344 299.497697 C/S temperature (K) = 0.879568 0.807707 Pressure (GPa) = 0.808215 0.053712 Cell parameter : a (A) = 4.835998 4.838922 Cell parameter : b (A) = 4.847778 4.843050 Cell parameter : c (A) = 5.341836 5.350018 Cell angle : alpha (o) = 90.305310 90.212162 Cell angle : beta (o) = 89.898527 89.929961 Cell angle : gamma (o) = 119.806116 119.850896 Cell volume : (A**3) = 108.664763 108.742190 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310179 0.309717 Potential energy (eV) = -385.894453 -385.780476 Total energy (eV) = -385.584274 -385.470759 Temperature (K) = 299.956054 299.509156 C/S temperature (K) = 0.908997 0.810240 Pressure (GPa) = -0.559329 0.038374 Cell parameter : a (A) = 4.834551 4.838813 Cell parameter : b (A) = 4.845990 4.843123 Cell parameter : c (A) = 5.350503 5.350030 Cell angle : alpha (o) = 90.193929 90.211706 Cell angle : beta (o) = 89.904279 89.929319 Cell angle : gamma (o) = 119.879498 119.851611 Cell volume : (A**3) = 108.689463 108.740872 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309393 0.309709 Potential energy (eV) = -385.745976 -385.779635 Total energy (eV) = -385.436583 -385.469926 Temperature (K) = 299.195778 299.501513 C/S temperature (K) = 0.908463 0.812635 Pressure (GPa) = -0.187870 0.032899 Cell parameter : a (A) = 4.829579 4.838588 Cell parameter : b (A) = 4.837321 4.842982 Cell parameter : c (A) = 5.355437 5.350162 Cell angle : alpha (o) = 90.121371 90.209503 Cell angle : beta (o) = 89.888301 89.928318 Cell angle : gamma (o) = 119.805009 119.850475 Cell volume : (A**3) = 108.564675 108.736575 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310983 0.309739 Potential energy (eV) = -385.812664 -385.780421 Total energy (eV) = -385.501680 -385.470682 Temperature (K) = 300.733749 299.530852 C/S temperature (K) = 0.912157 0.815005 Pressure (GPa) = -0.486131 0.020567 Cell parameter : a (A) = 4.839093 4.838600 Cell parameter : b (A) = 4.840724 4.842928 Cell parameter : c (A) = 5.341963 5.349967 Cell angle : alpha (o) = 90.269380 90.210928 Cell angle : beta (o) = 89.900990 89.927668 Cell angle : gamma (o) = 119.899346 119.851638 Cell volume : (A**3) = 108.477696 108.730411 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308688 0.309715 Potential energy (eV) = -385.807633 -385.781054 Total energy (eV) = -385.498945 -385.471339 Temperature (K) = 298.514314 299.507211 C/S temperature (K) = 0.892996 0.816819 Pressure (GPa) = -0.032354 0.019353 Cell parameter : a (A) = 4.840232 4.838638 Cell parameter : b (A) = 4.846178 4.843003 Cell parameter : c (A) = 5.333490 5.349583 Cell angle : alpha (o) = 90.344454 90.214034 Cell angle : beta (o) = 89.898569 89.926991 Cell angle : gamma (o) = 119.961030 119.854182 Cell volume : (A**3) = 108.385162 108.722382 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311157 0.309748 Potential energy (eV) = -385.740417 -385.780130 Total energy (eV) = -385.429260 -385.470383 Temperature (K) = 300.902046 299.538912 C/S temperature (K) = 0.922862 0.819229 Pressure (GPa) = 0.479896 0.029807 Cell parameter : a (A) = 4.825923 4.838349 Cell parameter : b (A) = 4.839854 4.842932 Cell parameter : c (A) = 5.351358 5.349624 Cell angle : alpha (o) = 90.202647 90.213775 Cell angle : beta (o) = 89.887798 89.926100 Cell angle : gamma (o) = 119.800023 119.852951 Cell volume : (A**3) = 108.461637 108.716456 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309443 0.309741 Potential energy (eV) = -385.861227 -385.781932 Total energy (eV) = -385.551783 -385.472192 Temperature (K) = 299.244838 299.532377 C/S temperature (K) = 0.898290 0.820986 Pressure (GPa) = 0.081637 0.030937 Cell parameter : a (A) = 4.823173 4.838012 Cell parameter : b (A) = 4.835783 4.842773 Cell parameter : c (A) = 5.360407 5.349863 Cell angle : alpha (o) = 90.129076 90.211893 Cell angle : beta (o) = 89.919905 89.925962 Cell angle : gamma (o) = 119.753135 119.850733 Cell volume : (A**3) = 108.543007 108.712601 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309742 0.309741 Potential energy (eV) = -385.733179 -385.780873 Total energy (eV) = -385.423437 -385.471132 Temperature (K) = 299.533372 299.532399 C/S temperature (K) = 0.955192 0.823903 Pressure (GPa) = 0.567135 0.042569 Cell parameter : a (A) = 4.838462 4.838021 Cell parameter : b (A) = 4.844345 4.842807 Cell parameter : c (A) = 5.346193 5.349784 Cell angle : alpha (o) = 90.254380 90.212816 Cell angle : beta (o) = 89.908211 89.925576 Cell angle : gamma (o) = 119.900626 119.851818 Cell volume : (A**3) = 108.629375 108.710792 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311032 0.309768 Potential energy (eV) = -385.843526 -385.782206 Total energy (eV) = -385.532495 -385.472437 Temperature (K) = 300.780611 299.558956 C/S temperature (K) = 0.926783 0.826092 Pressure (GPa) = -0.616154 0.028546 Cell parameter : a (A) = 4.844749 4.838165 Cell parameter : b (A) = 4.845982 4.842875 Cell parameter : c (A) = 5.340037 5.349576 Cell angle : alpha (o) = 90.265649 90.213940 Cell angle : beta (o) = 89.845713 89.923877 Cell angle : gamma (o) = 119.929160 119.853463 Cell volume : (A**3) = 108.650775 108.709515 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308937 0.309751 Potential energy (eV) = -385.783111 -385.782225 Total energy (eV) = -385.474174 -385.472474 Temperature (K) = 298.755382 299.542215 C/S temperature (K) = 0.964563 0.828977 Pressure (GPa) = -0.235445 0.023089 Cell parameter : a (A) = 4.830391 4.838003 Cell parameter : b (A) = 4.838603 4.842786 Cell parameter : c (A) = 5.352458 5.349636 Cell angle : alpha (o) = 90.094626 90.211455 Cell angle : beta (o) = 89.905474 89.923494 Cell angle : gamma (o) = 119.868158 119.853770 Cell volume : (A**3) = 108.482788 108.704792 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310889 0.309774 Potential energy (eV) = -385.742610 -385.781416 Total energy (eV) = -385.431720 -385.471642 Temperature (K) = 300.643227 299.564685 C/S temperature (K) = 0.940834 0.831260 Pressure (GPa) = -0.084917 0.020889 Cell parameter : a (A) = 4.828121 4.837801 Cell parameter : b (A) = 4.840748 4.842744 Cell parameter : c (A) = 5.351416 5.349673 Cell angle : alpha (o) = 90.132523 90.209844 Cell angle : beta (o) = 89.954080 89.924118 Cell angle : gamma (o) = 119.865874 119.854017 Cell volume : (A**3) = 108.461117 108.699819 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310191 0.309782 Potential energy (eV) = -385.868283 -385.783153 Total energy (eV) = -385.558092 -385.473371 Temperature (K) = 299.967612 299.572743 C/S temperature (K) = 0.986521 0.834365 Pressure (GPa) = -0.047205 0.019532 Cell parameter : a (A) = 4.841002 4.837865 Cell parameter : b (A) = 4.843654 4.842762 Cell parameter : c (A) = 5.335890 5.349397 Cell angle : alpha (o) = 90.306835 90.211784 Cell angle : beta (o) = 89.888567 89.923407 Cell angle : gamma (o) = 119.921205 119.855360 Cell volume : (A**3) = 108.438585 108.694594 Molecular dynamics production : ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312511 0.312511 Potential energy (eV) = -385.717096 -385.717096 Total energy (eV) = -385.404585 -385.404585 Temperature (K) = 302.210899 302.210899 C/S temperature (K) = 0.840069 0.840069 Pressure (GPa) = -0.146982 -0.146982 Cell parameter : a (A) = 4.726432 4.726432 Cell parameter : b (A) = 4.844440 4.844440 Cell parameter : c (A) = 5.451282 5.451282 Cell angle : alpha (o) = 89.496848 89.496848 Cell angle : beta (o) = 89.540286 89.540286 Cell angle : gamma (o) = 119.552087 119.552087 Cell volume : (A**3) = 108.564625 108.564625 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309366 0.310938 Potential energy (eV) = -385.409545 -385.563321 Total energy (eV) = -385.100180 -385.252382 Temperature (K) = 299.169514 300.690206 C/S temperature (K) = 0.833108 0.836589 Pressure (GPa) = 0.100900 -0.022767 Cell parameter : a (A) = 4.886957 4.806695 Cell parameter : b (A) = 4.749898 4.797169 Cell parameter : c (A) = 5.621808 5.536545 Cell angle : alpha (o) = 88.530723 89.013785 Cell angle : beta (o) = 92.348316 90.944301 Cell angle : gamma (o) = 123.305277 121.428682 Cell volume : (A**3) = 108.970978 108.767802 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310285 0.310720 Potential energy (eV) = -384.018095 -385.048245 Total energy (eV) = -383.707810 -384.737525 Temperature (K) = 300.058724 300.479712 C/S temperature (K) = 0.253353 0.642177 Pressure (GPa) = 5.219377 1.723343 Cell parameter : a (A) = 4.415953 4.676448 Cell parameter : b (A) = 4.921244 4.838528 Cell parameter : c (A) = 5.051337 5.374809 Cell angle : alpha (o) = 91.592483 89.873351 Cell angle : beta (o) = 84.727352 88.871984 Cell angle : gamma (o) = 113.092844 118.650069 Cell volume : (A**3) = 100.547959 106.027854 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311078 0.310810 Potential energy (eV) = -384.945308 -385.022511 Total energy (eV) = -384.634230 -384.711701 Temperature (K) = 300.825805 300.566236 C/S temperature (K) = 0.390375 0.579226 Pressure (GPa) = -0.633492 1.025109 Cell parameter : a (A) = 4.943155 4.743125 Cell parameter : b (A) = 4.846905 4.840622 Cell parameter : c (A) = 5.398147 5.380643 Cell angle : alpha (o) = 88.032699 89.413188 Cell angle : beta (o) = 92.992144 89.902024 Cell angle : gamma (o) = 121.763007 119.428304 Cell volume : (A**3) = 109.810689 106.973563 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310048 0.310658 Potential energy (eV) = -385.110517 -385.040112 Total energy (eV) = -384.800469 -384.729455 Temperature (K) = 299.829836 300.418956 C/S temperature (K) = 0.330570 0.529495 Pressure (GPa) = -4.032672 0.034666 Cell parameter : a (A) = 4.701821 4.734864 Cell parameter : b (A) = 4.878600 4.848218 Cell parameter : c (A) = 5.314095 5.367334 Cell angle : alpha (o) = 92.599028 90.050356 Cell angle : beta (o) = 85.739658 89.069551 Cell angle : gamma (o) = 118.268899 119.196423 Cell volume : (A**3) = 107.054482 106.989747 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307178 0.310078 Potential energy (eV) = -385.614992 -385.135926 Total energy (eV) = -385.307814 -384.825848 Temperature (K) = 297.054191 299.858162 C/S temperature (K) = 0.781985 0.571577 Pressure (GPa) = -3.292351 -0.520177 Cell parameter : a (A) = 5.065820 4.790023 Cell parameter : b (A) = 4.757044 4.833022 Cell parameter : c (A) = 5.401732 5.373067 Cell angle : alpha (o) = 92.584489 90.472712 Cell angle : beta (o) = 88.991026 89.056464 Cell angle : gamma (o) = 123.582329 119.927407 Cell volume : (A**3) = 108.331303 107.213340 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.306140 0.309515 Potential energy (eV) = -384.868095 -385.097664 Total energy (eV) = -384.561955 -384.788149 Temperature (K) = 296.050216 299.314169 C/S temperature (K) = 0.528990 0.565493 Pressure (GPa) = 4.407176 0.179457 Cell parameter : a (A) = 5.012885 4.821861 Cell parameter : b (A) = 4.763883 4.823145 Cell parameter : c (A) = 5.413734 5.378876 Cell angle : alpha (o) = 89.062819 90.271298 Cell angle : beta (o) = 92.875961 89.602106 Cell angle : gamma (o) = 123.787768 120.478887 Cell volume : (A**3) = 107.302876 107.226130 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311379 0.309748 Potential energy (eV) = -385.281526 -385.120647 Total energy (eV) = -384.970146 -384.810899 Temperature (K) = 301.116983 299.539521 C/S temperature (K) = 0.728916 0.585921 Pressure (GPa) = 6.449220 0.967694 Cell parameter : a (A) = 4.595733 4.793595 Cell parameter : b (A) = 4.902826 4.833105 Cell parameter : c (A) = 5.213113 5.358156 Cell angle : alpha (o) = 90.411991 90.288885 Cell angle : beta (o) = 87.945153 89.394987 Cell angle : gamma (o) = 117.303441 120.081956 Cell volume : (A**3) = 104.302977 106.860736 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312506 0.310055 Potential energy (eV) = -385.568814 -385.170443 Total energy (eV) = -385.256309 -384.860389 Temperature (K) = 302.206021 299.835799 C/S temperature (K) = 0.724383 0.601305 Pressure (GPa) = -1.727100 0.619953 Cell parameter : a (A) = 4.997190 4.816216 Cell parameter : b (A) = 4.843316 4.834240 Cell parameter : c (A) = 5.428443 5.365966 Cell angle : alpha (o) = 89.526459 90.204171 Cell angle : beta (o) = 91.332077 89.610219 Cell angle : gamma (o) = 122.715570 120.374580 Cell volume : (A**3) = 110.510801 107.266299 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312246 0.310274 Potential energy (eV) = -385.079765 -385.161375 Total energy (eV) = -384.767519 -384.851102 Temperature (K) = 301.955410 300.047760 C/S temperature (K) = 0.516802 0.592855 Pressure (GPa) = -5.454262 0.023093 Cell parameter : a (A) = 4.756205 4.810215 Cell parameter : b (A) = 4.928402 4.843656 Cell parameter : c (A) = 5.233060 5.352675 Cell angle : alpha (o) = 92.341612 90.417915 Cell angle : beta (o) = 85.323324 89.181530 Cell angle : gamma (o) = 117.484516 120.085574 Cell volume : (A**3) = 108.457893 107.385458 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.313573 0.310574 Potential energy (eV) = -385.024995 -385.148977 Total energy (eV) = -384.711422 -384.838404 Temperature (K) = 303.238420 300.337820 C/S temperature (K) = 0.416040 0.576781 Pressure (GPa) = -3.777858 -0.323109 Cell parameter : a (A) = 4.958151 4.823664 Cell parameter : b (A) = 4.859131 4.845063 Cell parameter : c (A) = 5.430260 5.359728 Cell angle : alpha (o) = 88.338825 90.228907 Cell angle : beta (o) = 92.138152 89.450314 Cell angle : gamma (o) = 121.064700 120.174585 Cell volume : (A**3) = 111.979617 107.803109 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308765 0.310423 Potential energy (eV) = -385.419090 -385.171487 Total energy (eV) = -385.110325 -384.861064 Temperature (K) = 298.589057 300.192090 C/S temperature (K) = 0.652341 0.583078 Pressure (GPa) = 2.462823 -0.106244 Cell parameter : a (A) = 4.682106 4.811867 Cell parameter : b (A) = 4.756386 4.837673 Cell parameter : c (A) = 5.307303 5.355359 Cell angle : alpha (o) = 90.164335 90.223526 Cell angle : beta (o) = 88.682409 89.386322 Cell angle : gamma (o) = 115.687810 119.800687 Cell volume : (A**3) = 106.480562 107.692897 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307806 0.310222 Potential energy (eV) = -384.748519 -385.138951 Total energy (eV) = -384.440713 -384.828729 Temperature (K) = 297.661367 299.997419 C/S temperature (K) = 0.440671 0.572123 Pressure (GPa) = 2.188719 0.069705 Cell parameter : a (A) = 5.022408 4.828063 Cell parameter : b (A) = 4.578362 4.817726 Cell parameter : c (A) = 5.710201 5.382655 Cell angle : alpha (o) = 88.959458 90.126290 Cell angle : beta (o) = 92.653956 89.637678 Cell angle : gamma (o) = 126.191053 120.292254 Cell volume : (A**3) = 105.847603 107.550951 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311047 0.310281 Potential energy (eV) = -385.113846 -385.137158 Total energy (eV) = -384.802800 -384.826877 Temperature (K) = 300.795240 300.054406 C/S temperature (K) = 0.238859 0.548319 Pressure (GPa) = -0.387551 0.035279 Cell parameter : a (A) = 4.871997 4.831201 Cell parameter : b (A) = 5.046339 4.834056 Cell parameter : c (A) = 5.118168 5.363763 Cell angle : alpha (o) = 89.977620 90.115671 Cell angle : beta (o) = 88.836229 89.580432 Cell angle : gamma (o) = 120.118353 120.279832 Cell volume : (A**3) = 108.814624 107.641214 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307310 0.310083 Potential energy (eV) = -385.517770 -385.162532 Total energy (eV) = -385.210460 -384.852449 Temperature (K) = 297.181839 299.862901 C/S temperature (K) = 0.777860 0.563621 Pressure (GPa) = 2.294644 0.186814 Cell parameter : a (A) = 4.623798 4.817374 Cell parameter : b (A) = 4.898466 4.838350 Cell parameter : c (A) = 5.268752 5.357429 Cell angle : alpha (o) = 91.433052 90.203496 Cell angle : beta (o) = 87.239687 89.424382 Cell angle : gamma (o) = 117.332030 120.083312 Cell volume : (A**3) = 105.888686 107.524378 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312090 0.310208 Potential energy (eV) = -385.242662 -385.167540 Total energy (eV) = -384.930572 -384.857332 Temperature (K) = 301.804290 299.984238 C/S temperature (K) = 0.364733 0.551191 Pressure (GPa) = 1.072532 0.237063 Cell parameter : a (A) = 4.993123 4.828358 Cell parameter : b (A) = 4.757306 4.833284 Cell parameter : c (A) = 5.475886 5.364832 Cell angle : alpha (o) = 89.602203 90.165915 Cell angle : beta (o) = 92.135795 89.593845 Cell angle : gamma (o) = 122.942570 120.262016 Cell volume : (A**3) = 109.069910 107.620974 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311725 0.310297 Potential energy (eV) = -384.955189 -385.155049 Total energy (eV) = -384.643464 -384.844751 Temperature (K) = 301.451180 300.070529 C/S temperature (K) = 0.441246 0.544724 Pressure (GPa) = -2.317958 0.090248 Cell parameter : a (A) = 4.675216 4.819350 Cell parameter : b (A) = 4.906336 4.837582 Cell parameter : c (A) = 5.221385 5.356394 Cell angle : alpha (o) = 91.852620 90.265133 Cell angle : beta (o) = 85.858359 89.374111 Cell angle : gamma (o) = 115.969148 120.009494 Cell volume : (A**3) = 107.394754 107.607667 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312808 0.310437 Potential energy (eV) = -384.461450 -385.116515 Total energy (eV) = -384.148642 -384.806079 Temperature (K) = 302.498858 300.205436 C/S temperature (K) = 0.454011 0.539684 Pressure (GPa) = -0.307592 0.067512 Cell parameter : a (A) = 4.973596 4.827919 Cell parameter : b (A) = 4.586740 4.823646 Cell parameter : c (A) = 5.757826 5.378696 Cell angle : alpha (o) = 88.334888 90.157897 Cell angle : beta (o) = 93.200795 89.586704 Cell angle : gamma (o) = 124.408127 120.253863 Cell volume : (A**3) = 108.199346 107.640538 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309377 0.310381 Potential energy (eV) = -385.569244 -385.140343 Total energy (eV) = -385.259868 -384.829962 Temperature (K) = 299.180204 300.151477 C/S temperature (K) = 0.836674 0.555315 Pressure (GPa) = 5.067058 0.331905 Cell parameter : a (A) = 4.826349 4.827837 Cell parameter : b (A) = 4.948745 4.830230 Cell parameter : c (A) = 5.059237 5.361883 Cell angle : alpha (o) = 89.303437 90.112926 Cell angle : beta (o) = 88.583470 89.533903 Cell angle : gamma (o) = 118.511699 120.162170 Cell volume : (A**3) = 106.109654 107.559965 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309387 0.310331 Potential energy (eV) = -385.800712 -385.173362 Total energy (eV) = -385.491325 -384.863030 Temperature (K) = 299.189887 300.103397 C/S temperature (K) = 0.764949 0.565797 Pressure (GPa) = 1.500784 0.380609 Cell parameter : a (A) = 4.912892 4.832089 Cell parameter : b (A) = 4.937075 4.835572 Cell parameter : c (A) = 5.306165 5.359097 Cell angle : alpha (o) = 88.734081 90.043984 Cell angle : beta (o) = 90.324223 89.573419 Cell angle : gamma (o) = 121.683317 120.238227 Cell volume : (A**3) = 109.491999 107.656567 Peak dynamic memory used = 0.53 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.5341 Calculation of real space energy and derivatives 8.1721 Calculation of three-body energy and derivatives 0.0215 Calculation of matrix inversion 0.0103 Symmetry generation of equivalent positions 0.0003 Molecular dynamics - update of geometry 0.1474 Molecular dynamics - predictor 0.0075 Molecular dynamics - corrector 0.0477 Molecular dynamics - velocity correction 0.0271 Global summation overhead 0.0039 -------------------------------------------------------------------------------- Total CPU time 9.0216 -------------------------------------------------------------------------------- GULP trajectory file written as example16.trg Job Finished at 15:17.34 21st December 2016 ******************************************* gulp < ./example17.gin | tee ./example17.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * ******************************************************************************** Job Started at 15:17.34 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Ni4 Number of irreducible atoms/shells = 4 Total number atoms/shells = 4 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.000000 0.000000 0.000000 0.000000 4.000000 0.000000 0.000000 0.000000 4.000000 Cell parameters (Angstroms/Degrees): a = 4.0000 alpha = 90.0000 b = 4.0000 beta = 90.0000 c = 4.0000 gamma = 90.0000 Initial cell volume = 64.000000 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ni c 0.000000 0.000000 0.000000 0.00000 1.000000 2 Ni c 0.000000 * 0.500000 * 0.500000 * 0.00000 1.000000 3 Ni c 0.500000 * 0.000000 * 0.500000 * 0.00000 1.000000 4 Ni c 0.500000 * 0.500000 * 0.000000 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ni Core 28 58.69 0.000000 1.500 0.000 1.810 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Ni c Ni c Many-body 0.00 0.00 0.00 0.00 0.000 12.000 Ni c Ni c Lennard 9 6 0.130E+04 0.00 0.00 0.00 0.000 12.000 -------------------------------------------------------------------------------- Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional Form A B C n -------------------------------------------------------------------------------- Ni c Power Law 729.7 0.000 0.000 6 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Ni c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Square Root -------------------------------------------------------------------------------- Atom A -------------------------------------------------------------------------------- Ni c 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 2.81017660 eV Many-body potentials = -18.10642131 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -15.29624471 eV -------------------------------------------------------------------------------- Total lattice energy = -1475.8538 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 15 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -15.296245 Gnorm: 1.117276 CPU: 2.231 ** Hessian calculated ** Cycle: 1 Energy: -17.711271 Gnorm: 0.046250 CPU: 2.234 Cycle: 2 Energy: -17.711271 Gnorm: 0.046250 CPU: 2.235 ** Hessian calculated ** Cycle: 3 Energy: -17.712812 Gnorm: 0.000437 CPU: 6.937 **** Optimisation achieved **** Final energy = -17.71281165 eV Final Gnorm = 0.00000729 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 8.85637424 eV Many-body potentials = -26.56918590 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -17.71281165 eV -------------------------------------------------------------------------------- Total lattice energy = -1709.0156 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ni c 0.000000 0.000000 0.000000 0.000000 2 Ni c 0.000000 0.500000 0.500000 0.000000 3 Ni c 0.500000 1.000000 0.500000 0.000000 4 Ni c 0.500000 0.500000 0.000000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 3.521032 0.000000 0.000000 0.000000 3.521032 0.000000 0.000000 0.000000 3.521032 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 3.521032 Angstrom dE/de1(xx) 0.000063 eV/strain b 3.521032 Angstrom dE/de2(yy) 0.000063 eV/strain c 3.521032 Angstrom dE/de3(zz) 0.000063 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain gamma 90.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 43.652567 Angs**3 Density of cell = 8.930388 g/cm**3 Non-primitive cell volume = 43.652567 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ni c 0.000000 0.000000 0.000000 0.000000 2 Ni c -0.000000 0.000000 0.000000 0.000000 3 Ni c 0.000000 -0.000000 0.000000 0.000000 4 Ni c 0.000000 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 230.8326 177.1354 177.1354 -0.0000 -0.0000 0.0000 2 177.1354 230.8326 177.1354 -0.0000 -0.0000 0.0000 3 177.1354 177.1354 230.8326 -0.0000 -0.0000 -0.0000 4 -0.0000 -0.0000 -0.0000 79.6181 0.0000 -0.0000 5 -0.0000 -0.0000 -0.0000 0.0000 79.6181 0.0000 6 0.0000 0.0000 -0.0000 -0.0000 0.0000 79.6181 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.012985 -0.005638 -0.005638 -0.000000 0.000000 -0.000000 2 -0.005638 0.012985 -0.005638 0.000000 -0.000000 -0.000000 3 -0.005638 -0.005638 0.012985 -0.000000 0.000000 0.000000 4 -0.000000 0.000000 -0.000000 0.012560 -0.000000 0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.012560 -0.000000 6 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.012560 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 195.03447 195.03447 195.03447 Shear Modulus (GPa) = 44.57450 58.51027 51.54239 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 2.23413 2.55965 2.40241 Velocity P-wave (km/s) = 5.33803 5.52948 5.43460 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00512730 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 77.01187 77.01187 77.01187 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.43419 0.43419 Poissons Ratio (y) = 0.43419 0.43419 Poissons Ratio (z) = 0.43419 0.43419 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.00000 0.00000 0.00000 y 0.00000 1.00000 0.00000 z 0.00000 0.00000 1.00000 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.00000 2 = 1.00000 3 = 1.00000 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) [NB: Negative implies an imaginary mode]: 0.00 0.00 0.00 179.42 179.42 179.42 179.42 179.42 179.42 268.11 268.11 268.11 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.116601 eV -------------------------------------------------------------------------------- Time to end of optimisation = 19.5198 seconds Peak dynamic memory used = 0.71 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0075 Calculation of many-body energy and derivatives 19.5045 Calculation of phonons 3.1959 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0001 -------------------------------------------------------------------------------- Total CPU time 19.5198 -------------------------------------------------------------------------------- Dump file written as example17.grs Job Finished at 15:17.53 21st December 2016 ******************************************* gulp < ./example18.gin | tee ./example18.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conv - constant volume calculation * ******************************************************************************** Job Started at 15:17.53 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg32O32 Number of irreducible atoms/shells = 96 Total number atoms/shells = 96 Dimensionality = 3 : Bulk Supercell dimensions : x = 2 y = 2 z = 2 Cartesian lattice vectors (Angstroms) : 8.423972 0.000000 0.000000 0.000000 8.423972 0.000000 0.000000 0.000000 8.423972 Cell parameters (Angstroms/Degrees): a = 8.4240 alpha = 90.0000 b = 8.4240 beta = 90.0000 c = 8.4240 gamma = 90.0000 Initial cell volume = 597.792888 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 * 0.000000 * 0.000000 * 2.00000 1.000000 2 Mg c 0.000000 * 0.000000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.000000 * 0.500000 * 0.000000 * 2.00000 1.000000 4 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 5 Mg c 0.500000 * 0.000000 * 0.000000 * 2.00000 1.000000 6 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 7 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 8 Mg c 0.500000 * 0.500000 * 0.500000 * 2.00000 1.000000 9 Mg c 0.000000 * 0.250000 * 0.250000 * 2.00000 1.000000 10 Mg c 0.000000 * 0.250000 * 0.750000 * 2.00000 1.000000 11 Mg c 0.000000 * 0.750000 * 0.250000 * 2.00000 1.000000 12 Mg c 0.000000 * 0.750000 * 0.750000 * 2.00000 1.000000 13 Mg c 0.500000 * 0.250000 * 0.250000 * 2.00000 1.000000 14 Mg c 0.500000 * 0.250000 * 0.750000 * 2.00000 1.000000 15 Mg c 0.500000 * 0.750000 * 0.250000 * 2.00000 1.000000 16 Mg c 0.500000 * 0.750000 * 0.750000 * 2.00000 1.000000 17 Mg c 0.250000 * 0.000000 * 0.250000 * 2.00000 1.000000 18 Mg c 0.250000 * 0.000000 * 0.750000 * 2.00000 1.000000 19 Mg c 0.250000 * 0.500000 * 0.250000 * 2.00000 1.000000 20 Mg c 0.250000 * 0.500000 * 0.750000 * 2.00000 1.000000 21 Mg c 0.750000 * 0.000000 * 0.250000 * 2.00000 1.000000 22 Mg c 0.750000 * 0.000000 * 0.750000 * 2.00000 1.000000 23 Mg c 0.750000 * 0.500000 * 0.250000 * 2.00000 1.000000 24 Mg c 0.750000 * 0.500000 * 0.750000 * 2.00000 1.000000 25 Mg c 0.250000 * 0.250000 * 0.000000 * 2.00000 1.000000 26 Mg c 0.250000 * 0.250000 * 0.500000 * 2.00000 1.000000 27 Mg c 0.250000 * 0.750000 * 0.000000 * 2.00000 1.000000 28 Mg c 0.250000 * 0.750000 * 0.500000 * 2.00000 1.000000 29 Mg c 0.750000 * 0.250000 * 0.000000 * 2.00000 1.000000 30 Mg c 0.750000 * 0.250000 * 0.500000 * 2.00000 1.000000 31 Mg c 0.750000 * 0.750000 * 0.000000 * 2.00000 1.000000 32 Mg c 0.750000 * 0.750000 * 0.500000 * 2.00000 1.000000 33 O c 0.250000 * 0.250000 * 0.250000 * 0.86900 1.000000 34 O c 0.250000 * 0.250000 * 0.750000 * 0.86900 1.000000 35 O c 0.250000 * 0.750000 * 0.250000 * 0.86900 1.000000 36 O c 0.250000 * 0.750000 * 0.750000 * 0.86900 1.000000 37 O c 0.750000 * 0.250000 * 0.250000 * 0.86900 1.000000 38 O c 0.750000 * 0.250000 * 0.750000 * 0.86900 1.000000 39 O c 0.750000 * 0.750000 * 0.250000 * 0.86900 1.000000 40 O c 0.750000 * 0.750000 * 0.750000 * 0.86900 1.000000 41 O c 0.250000 * 0.000000 * 0.000000 * 0.86900 1.000000 42 O c 0.250000 * 0.000000 * 0.500000 * 0.86900 1.000000 43 O c 0.250000 * 0.500000 * 0.000000 * 0.86900 1.000000 44 O c 0.250000 * 0.500000 * 0.500000 * 0.86900 1.000000 45 O c 0.750000 * 0.000000 * 0.000000 * 0.86900 1.000000 46 O c 0.750000 * 0.000000 * 0.500000 * 0.86900 1.000000 47 O c 0.750000 * 0.500000 * 0.000000 * 0.86900 1.000000 48 O c 0.750000 * 0.500000 * 0.500000 * 0.86900 1.000000 49 O c 0.000000 * 0.250000 * 0.000000 * 0.86900 1.000000 50 O c 0.000000 * 0.250000 * 0.500000 * 0.86900 1.000000 51 O c 0.000000 * 0.750000 * 0.000000 * 0.86900 1.000000 52 O c 0.000000 * 0.750000 * 0.500000 * 0.86900 1.000000 53 O c 0.500000 * 0.250000 * 0.000000 * 0.86900 1.000000 54 O c 0.500000 * 0.250000 * 0.500000 * 0.86900 1.000000 55 O c 0.500000 * 0.750000 * 0.000000 * 0.86900 1.000000 56 O c 0.500000 * 0.750000 * 0.500000 * 0.86900 1.000000 57 O c 0.000000 * 0.000000 * 0.250000 * 0.86900 1.000000 58 O c 0.000000 * 0.000000 * 0.750000 * 0.86900 1.000000 59 O c 0.000000 * 0.500000 * 0.250000 * 0.86900 1.000000 60 O c 0.000000 * 0.500000 * 0.750000 * 0.86900 1.000000 61 O c 0.500000 * 0.000000 * 0.250000 * 0.86900 1.000000 62 O c 0.500000 * 0.000000 * 0.750000 * 0.86900 1.000000 63 O c 0.500000 * 0.500000 * 0.250000 * 0.86900 1.000000 64 O c 0.500000 * 0.500000 * 0.750000 * 0.86900 1.000000 65 O s 0.250000 * 0.250000 * 0.250000 * -2.86900 1.000000 66 O s 0.250000 * 0.250000 * 0.750000 * -2.86900 1.000000 67 O s 0.250000 * 0.750000 * 0.250000 * -2.86900 1.000000 68 O s 0.250000 * 0.750000 * 0.750000 * -2.86900 1.000000 69 O s 0.750000 * 0.250000 * 0.250000 * -2.86900 1.000000 70 O s 0.750000 * 0.250000 * 0.750000 * -2.86900 1.000000 71 O s 0.750000 * 0.750000 * 0.250000 * -2.86900 1.000000 72 O s 0.750000 * 0.750000 * 0.750000 * -2.86900 1.000000 73 O s 0.250000 * 0.000000 * 0.000000 * -2.86900 1.000000 74 O s 0.250000 * 0.000000 * 0.500000 * -2.86900 1.000000 75 O s 0.250000 * 0.500000 * 0.000000 * -2.86900 1.000000 76 O s 0.250000 * 0.500000 * 0.500000 * -2.86900 1.000000 77 O s 0.750000 * 0.000000 * 0.000000 * -2.86900 1.000000 78 O s 0.750000 * 0.000000 * 0.500000 * -2.86900 1.000000 79 O s 0.750000 * 0.500000 * 0.000000 * -2.86900 1.000000 80 O s 0.750000 * 0.500000 * 0.500000 * -2.86900 1.000000 81 O s 0.000000 * 0.250000 * 0.000000 * -2.86900 1.000000 82 O s 0.000000 * 0.250000 * 0.500000 * -2.86900 1.000000 83 O s 0.000000 * 0.750000 * 0.000000 * -2.86900 1.000000 84 O s 0.000000 * 0.750000 * 0.500000 * -2.86900 1.000000 85 O s 0.500000 * 0.250000 * 0.000000 * -2.86900 1.000000 86 O s 0.500000 * 0.250000 * 0.500000 * -2.86900 1.000000 87 O s 0.500000 * 0.750000 * 0.000000 * -2.86900 1.000000 88 O s 0.500000 * 0.750000 * 0.500000 * -2.86900 1.000000 89 O s 0.000000 * 0.000000 * 0.250000 * -2.86900 1.000000 90 O s 0.000000 * 0.000000 * 0.750000 * -2.86900 1.000000 91 O s 0.000000 * 0.500000 * 0.250000 * -2.86900 1.000000 92 O s 0.000000 * 0.500000 * 0.750000 * -2.86900 1.000000 93 O s 0.500000 * 0.000000 * 0.250000 * -2.86900 1.000000 94 O s 0.500000 * 0.000000 * 0.750000 * -2.86900 1.000000 95 O s 0.500000 * 0.500000 * 0.250000 * -2.86900 1.000000 96 O s 0.500000 * 0.500000 * 0.750000 * -2.86900 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.869000 0.730 0.000 1.360 O Shell 8 0.00 -2.869000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.130E+04 0.300 0.00 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 215.06168986 eV Monopole - monopole (real) = -889.34288623 eV Monopole - monopole (recip)= -640.12896754 eV Monopole - monopole (total)= -1529.47185377 eV -------------------------------------------------------------------------------- Total lattice energy = -1314.41016391 eV -------------------------------------------------------------------------------- Total lattice energy = -126820.4882 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using the leapfrog Verlet algorithm. Shell masses are zero thus shell positions will be optimised each time step until the forces on the shells are less than .10000D-07 or for a maximum of 5 iterations. Shell positions to be extrapolated to order = 8 ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Canonical ensemble (NVT) to be used Friction for temperature bath = 0.100000 No. of mobile ions = 64 No. of degrees of freedom = 189 Time step = 0.001000 ps Equilibration time = 0.500000 ps Production time = 0.500000 ps Scaling time = 0.500000 ps Scaling frequency = 0.001000 ps Sampling frequency = 0.005000 ps Write frequency = 0.020000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.389270 2.389270 Potential energy (eV) = -1314.048409 -1314.048409 Total energy (eV) = -1311.659138 -1311.659138 Temperature (K) = 293.399998 293.399998 Pressure (GPa) = 0.556407 0.556407 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.390811 2.390040 Potential energy (eV) = -1310.936866 -1312.492637 Total energy (eV) = -1308.546055 -1310.102597 Temperature (K) = 293.589177 293.494588 Pressure (GPa) = 0.928715 0.742561 ** Time : 0.01500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.313137 2.364406 Potential energy (eV) = -1311.886265 -1312.290513 Total energy (eV) = -1309.573129 -1309.926107 Temperature (K) = 284.050913 290.346696 Pressure (GPa) = 1.907708 1.130944 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.424503 2.379430 Potential energy (eV) = -1309.250773 -1311.530578 Total energy (eV) = -1306.826270 -1309.151148 Temperature (K) = 297.726596 292.191671 Pressure (GPa) = 2.799007 1.547959 ** Time : 0.02500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.377080 2.378960 Potential energy (eV) = -1308.454414 -1310.915346 Total energy (eV) = -1306.077334 -1308.536385 Temperature (K) = 291.903057 292.133948 Pressure (GPa) = 3.181837 1.874735 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.464520 2.393220 Potential energy (eV) = -1309.204185 -1310.630152 Total energy (eV) = -1306.739664 -1308.236932 Temperature (K) = 302.640656 293.885066 Pressure (GPa) = 3.161736 2.089235 ** Time : 0.03500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.432162 2.398783 Potential energy (eV) = -1308.456132 -1310.319578 Total energy (eV) = -1306.023971 -1307.920795 Temperature (K) = 298.667023 294.568203 Pressure (GPa) = 2.799131 2.190649 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.493159 2.410580 Potential energy (eV) = -1308.611834 -1310.106110 Total energy (eV) = -1306.118675 -1307.695530 Temperature (K) = 306.157471 296.016861 Pressure (GPa) = 2.323606 2.207269 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.490800 2.419494 Potential energy (eV) = -1309.927823 -1310.086300 Total energy (eV) = -1307.437023 -1307.666807 Temperature (K) = 305.867781 297.111408 Pressure (GPa) = 2.180107 2.204251 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.491800 2.426724 Potential energy (eV) = -1310.912360 -1310.168906 Total energy (eV) = -1308.420559 -1307.742182 Temperature (K) = 305.990612 297.999328 Pressure (GPa) = 1.976067 2.181432 ** Time : 0.05500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.480912 2.431650 Potential energy (eV) = -1311.526466 -1310.292321 Total energy (eV) = -1309.045554 -1307.860670 Temperature (K) = 304.653521 298.604255 Pressure (GPa) = 1.821516 2.148713 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.478341 2.435541 Potential energy (eV) = -1312.044288 -1310.438318 Total energy (eV) = -1309.565947 -1308.002777 Temperature (K) = 304.337853 299.082055 Pressure (GPa) = 1.609557 2.103783 ** Time : 0.06500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.493268 2.439982 Potential energy (eV) = -1312.051031 -1310.562373 Total energy (eV) = -1309.557763 -1308.122391 Temperature (K) = 306.170842 299.627346 Pressure (GPa) = 1.264413 2.039216 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.447430 2.440514 Potential energy (eV) = -1312.768523 -1310.719955 Total energy (eV) = -1310.321093 -1308.279441 Temperature (K) = 300.541969 299.692676 Pressure (GPa) = 1.179710 1.977823 ** Time : 0.07500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.430786 2.439865 Potential energy (eV) = -1312.737157 -1310.854435 Total energy (eV) = -1310.306371 -1308.414570 Temperature (K) = 298.498131 299.613040 Pressure (GPa) = 1.180163 1.924645 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.423714 2.438856 Potential energy (eV) = -1311.699313 -1310.907240 Total energy (eV) = -1309.275599 -1308.468384 Temperature (K) = 297.629716 299.489082 Pressure (GPa) = 1.277122 1.884175 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.367149 2.434638 Potential energy (eV) = -1306.273654 -1310.634676 Total energy (eV) = -1303.906505 -1308.200038 Temperature (K) = 290.683607 298.971113 Pressure (GPa) = 0.806768 1.820798 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.418749 2.433755 Potential energy (eV) = -1311.854405 -1310.702439 Total energy (eV) = -1309.435656 -1308.268684 Temperature (K) = 297.019977 298.862717 Pressure (GPa) = 1.936777 1.827242 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.418781 2.432967 Potential energy (eV) = -1310.991494 -1310.717652 Total energy (eV) = -1308.572714 -1308.284685 Temperature (K) = 297.023866 298.765935 Pressure (GPa) = 1.961271 1.834296 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.425416 2.432589 Potential energy (eV) = -1311.516953 -1310.757617 Total energy (eV) = -1309.091537 -1308.325028 Temperature (K) = 297.838706 298.719574 Pressure (GPa) = 2.166099 1.850886 ** Time : 0.10500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.547139 2.438044 Potential energy (eV) = -1309.407173 -1310.693310 Total energy (eV) = -1306.860034 -1308.255266 Temperature (K) = 312.786108 299.389409 Pressure (GPa) = 2.010360 1.858480 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.478574 2.439886 Potential energy (eV) = -1310.991170 -1310.706849 Total energy (eV) = -1308.512596 -1308.266963 Temperature (K) = 304.366458 299.615638 Pressure (GPa) = 1.831828 1.857268 ** Time : 0.11500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.457025 2.440632 Potential energy (eV) = -1311.098822 -1310.723892 Total energy (eV) = -1308.641797 -1308.283260 Temperature (K) = 301.720240 299.707143 Pressure (GPa) = 1.724330 1.851488 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.424979 2.439979 Potential energy (eV) = -1311.502022 -1310.756314 Total energy (eV) = -1309.077043 -1308.316334 Temperature (K) = 297.784987 299.627053 Pressure (GPa) = 1.795992 1.849176 ** Time : 0.12500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.426653 2.439446 Potential energy (eV) = -1308.465732 -1310.664691 Total energy (eV) = -1306.039079 -1308.225244 Temperature (K) = 297.990561 299.561593 Pressure (GPa) = 1.645709 1.841037 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.421840 2.438769 Potential energy (eV) = -1310.943652 -1310.675420 Total energy (eV) = -1308.521812 -1308.236651 Temperature (K) = 297.399582 299.478439 Pressure (GPa) = 2.035428 1.848514 ** Time : 0.13500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.417276 2.437973 Potential energy (eV) = -1309.831969 -1310.644181 Total energy (eV) = -1307.414694 -1308.206208 Temperature (K) = 296.839039 299.380683 Pressure (GPa) = 1.876905 1.849566 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.532860 2.441362 Potential energy (eV) = -1308.758589 -1310.576838 Total energy (eV) = -1306.225728 -1308.135476 Temperature (K) = 311.032741 299.796828 Pressure (GPa) = 1.791446 1.847490 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.464579 2.442163 Potential energy (eV) = -1311.393917 -1310.605014 Total energy (eV) = -1308.929338 -1308.162851 Temperature (K) = 302.647905 299.895141 Pressure (GPa) = 1.694698 1.842221 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.438840 2.442052 Potential energy (eV) = -1307.676494 -1310.507396 Total energy (eV) = -1305.237655 -1308.065344 Temperature (K) = 299.487102 299.881540 Pressure (GPa) = 1.201850 1.820875 ** Time : 0.15500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.461086 2.442666 Potential energy (eV) = -1312.173850 -1310.561153 Total energy (eV) = -1309.712764 -1308.118487 Temperature (K) = 302.218907 299.956939 Pressure (GPa) = 1.722453 1.817701 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.419908 2.441955 Potential energy (eV) = -1311.894079 -1310.602807 Total energy (eV) = -1309.474171 -1308.160852 Temperature (K) = 297.162317 299.869607 Pressure (GPa) = 1.702690 1.814106 ** Time : 0.16500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.449760 2.442191 Potential energy (eV) = -1306.832666 -1310.488560 Total energy (eV) = -1304.382906 -1308.046369 Temperature (K) = 300.828076 299.898651 Pressure (GPa) = 1.378094 1.800894 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.455470 2.442582 Potential energy (eV) = -1306.371110 -1310.367459 Total energy (eV) = -1303.915639 -1307.924877 Temperature (K) = 301.529337 299.946613 Pressure (GPa) = 1.379915 1.788512 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.491830 2.443989 Potential energy (eV) = -1309.333492 -1310.337917 Total energy (eV) = -1306.841662 -1307.893928 Temperature (K) = 305.994231 300.119402 Pressure (GPa) = 1.850710 1.790289 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.239266 2.438302 Potential energy (eV) = -1302.923466 -1310.131960 Total energy (eV) = -1300.684200 -1307.693658 Temperature (K) = 274.979669 299.421076 Pressure (GPa) = 1.332150 1.777563 ** Time : 0.18500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.402488 2.437334 Potential energy (eV) = -1310.661638 -1310.146275 Total energy (eV) = -1308.259150 -1307.708941 Temperature (K) = 295.023185 299.302214 Pressure (GPa) = 2.406598 1.794564 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.530530 2.439787 Potential energy (eV) = -1286.352974 -1309.520136 Total energy (eV) = -1283.822444 -1307.080349 Temperature (K) = 310.746548 299.603381 Pressure (GPa) = 0.564843 1.762203 ** Time : 0.19500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.480104 2.440820 Potential energy (eV) = -1309.944673 -1309.531021 Total energy (eV) = -1307.464568 -1307.090201 Temperature (K) = 304.554337 299.730328 Pressure (GPa) = 2.445306 1.779718 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.480736 2.441818 Potential energy (eV) = -1310.636917 -1309.558669 Total energy (eV) = -1308.156181 -1307.116850 Temperature (K) = 304.631914 299.852868 Pressure (GPa) = 2.194536 1.790089 ** Time : 0.20500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.429713 2.441523 Potential energy (eV) = -1310.406791 -1309.579355 Total energy (eV) = -1307.977078 -1307.137832 Temperature (K) = 298.366364 299.816612 Pressure (GPa) = 1.995112 1.795089 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.457497 2.441903 Potential energy (eV) = -1311.429695 -1309.623410 Total energy (eV) = -1308.972198 -1307.181507 Temperature (K) = 301.778223 299.863317 Pressure (GPa) = 1.895198 1.797473 ** Time : 0.21500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.446769 2.442017 Potential energy (eV) = -1309.784629 -1309.627160 Total energy (eV) = -1307.337860 -1307.185143 Temperature (K) = 300.460821 299.877212 Pressure (GPa) = 1.714936 1.795554 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.842715 2.451123 Potential energy (eV) = -1293.312558 -1309.256373 Total energy (eV) = -1290.469843 -1306.805250 Temperature (K) = 349.082637 300.995517 Pressure (GPa) = 1.380946 1.786131 ** Time : 0.22500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.493091 2.452056 Potential energy (eV) = -1310.058982 -1309.274209 Total energy (eV) = -1307.565891 -1306.822153 Temperature (K) = 306.149059 301.110040 Pressure (GPa) = 1.780008 1.785995 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.448042 2.451969 Potential energy (eV) = -1310.720750 -1309.305656 Total energy (eV) = -1308.272709 -1306.853687 Temperature (K) = 300.617090 301.099324 Pressure (GPa) = 1.998342 1.790611 ** Time : 0.23500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.507594 2.453152 Potential energy (eV) = -1303.597629 -1309.184208 Total energy (eV) = -1301.090035 -1306.731056 Temperature (K) = 307.930063 301.244659 Pressure (GPa) = 2.938147 1.815027 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.432696 2.452726 Potential energy (eV) = -1310.970154 -1309.221415 Total energy (eV) = -1308.537458 -1306.768689 Temperature (K) = 298.732676 301.192326 Pressure (GPa) = 2.049758 1.819917 ** Time : 0.24500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.437564 2.452417 Potential energy (eV) = -1311.372874 -1309.265323 Total energy (eV) = -1308.935310 -1306.812906 Temperature (K) = 299.330440 301.154328 Pressure (GPa) = 2.180693 1.827280 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.444159 2.452251 Potential energy (eV) = -1311.507937 -1309.310175 Total energy (eV) = -1309.063778 -1306.857924 Temperature (K) = 300.140245 301.134047 Pressure (GPa) = 2.107474 1.832883 ** Time : 0.25500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.453396 2.452274 Potential energy (eV) = -1311.643692 -1309.355930 Total energy (eV) = -1309.190296 -1306.903656 Temperature (K) = 301.274583 301.136802 Pressure (GPa) = 1.991540 1.835994 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.464510 2.452509 Potential energy (eV) = -1311.793007 -1309.402797 Total energy (eV) = -1309.328497 -1306.950288 Temperature (K) = 302.639367 301.165698 Pressure (GPa) = 1.866274 1.836577 ** Time : 0.26500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.586125 2.455030 Potential energy (eV) = -1304.156480 -1309.303810 Total energy (eV) = -1301.570355 -1306.848780 Temperature (K) = 317.573613 301.475281 Pressure (GPa) = 1.545884 1.831092 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.466965 2.455251 Potential energy (eV) = -1310.223213 -1309.320836 Total energy (eV) = -1307.756248 -1306.865585 Temperature (K) = 302.940886 301.502422 Pressure (GPa) = 1.911416 1.832579 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.383485 2.453946 Potential energy (eV) = -1310.182794 -1309.336508 Total energy (eV) = -1307.799309 -1306.882561 Temperature (K) = 292.689611 301.342189 Pressure (GPa) = 1.611196 1.828554 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.459498 2.454046 Potential energy (eV) = -1304.660372 -1309.253006 Total energy (eV) = -1302.200874 -1306.798960 Temperature (K) = 302.023877 301.354362 Pressure (GPa) = 1.879904 1.829471 ** Time : 0.28500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.379168 2.452732 Potential energy (eV) = -1310.865394 -1309.281293 Total energy (eV) = -1308.486227 -1306.828561 Temperature (K) = 292.159426 301.193047 Pressure (GPa) = 1.929192 1.831221 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.463920 2.452925 Potential energy (eV) = -1309.564819 -1309.286181 Total energy (eV) = -1307.100899 -1306.833257 Temperature (K) = 302.566939 301.216735 Pressure (GPa) = 2.161525 1.836916 ** Time : 0.29500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.477894 2.453348 Potential energy (eV) = -1310.482651 -1309.306461 Total energy (eV) = -1308.004757 -1306.853113 Temperature (K) = 304.282929 301.268705 Pressure (GPa) = 2.275000 1.844341 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.489680 2.453954 Potential energy (eV) = -1309.947655 -1309.317147 Total energy (eV) = -1307.457975 -1306.863194 Temperature (K) = 305.730184 301.343063 Pressure (GPa) = 1.986154 1.846704 ** Time : 0.30500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.489529 2.454537 Potential energy (eV) = -1310.737091 -1309.340425 Total energy (eV) = -1308.247562 -1306.885888 Temperature (K) = 305.711717 301.414680 Pressure (GPa) = 2.058341 1.850174 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.444238 2.454371 Potential energy (eV) = -1311.840052 -1309.380741 Total energy (eV) = -1309.395814 -1306.926371 Temperature (K) = 300.149992 301.394282 Pressure (GPa) = 1.821821 1.849716 ** Time : 0.31500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.439265 2.454131 Potential energy (eV) = -1311.759850 -1309.418505 Total energy (eV) = -1309.320585 -1306.964374 Temperature (K) = 299.539335 301.364838 Pressure (GPa) = 1.726364 1.847758 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.432596 2.453794 Potential energy (eV) = -1311.861804 -1309.456682 Total energy (eV) = -1309.429208 -1307.002887 Temperature (K) = 298.720406 301.323519 Pressure (GPa) = 1.646671 1.844616 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.453980 2.453797 Potential energy (eV) = -1311.189564 -1309.483341 Total energy (eV) = -1308.735584 -1307.029544 Temperature (K) = 301.346311 301.323869 Pressure (GPa) = 1.665680 1.841864 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.439220 2.453576 Potential energy (eV) = -1312.009844 -1309.521622 Total energy (eV) = -1309.570624 -1307.068045 Temperature (K) = 299.533838 301.296748 Pressure (GPa) = 1.728260 1.840142 ** Time : 0.33500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.462190 2.453705 Potential energy (eV) = -1303.703932 -1309.434791 Total energy (eV) = -1301.241742 -1306.981086 Temperature (K) = 302.354521 301.312535 Pressure (GPa) = 1.508341 1.835190 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.412423 2.453098 Potential energy (eV) = -1311.103110 -1309.459325 Total energy (eV) = -1308.690687 -1307.006227 Temperature (K) = 296.243140 301.237985 Pressure (GPa) = 1.836485 1.835209 ** Time : 0.34500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.436869 2.452863 Potential energy (eV) = -1309.255825 -1309.456375 Total energy (eV) = -1306.818956 -1307.003513 Temperature (K) = 299.245108 301.209103 Pressure (GPa) = 1.449684 1.829622 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.477550 2.453215 Potential energy (eV) = -1311.352748 -1309.483466 Total energy (eV) = -1308.875198 -1307.030251 Temperature (K) = 304.240725 301.252412 Pressure (GPa) = 1.826495 1.829577 ** Time : 0.35500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.434099 2.452946 Potential energy (eV) = -1311.943838 -1309.518120 Total energy (eV) = -1309.509740 -1307.065173 Temperature (K) = 298.904893 301.219348 Pressure (GPa) = 1.747350 1.828419 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.437444 2.452731 Potential energy (eV) = -1311.463283 -1309.545136 Total energy (eV) = -1309.025839 -1307.092405 Temperature (K) = 299.315663 301.192908 Pressure (GPa) = 1.927334 1.829793 ** Time : 0.36500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.442728 2.452594 Potential energy (eV) = -1311.256696 -1309.568582 Total energy (eV) = -1308.813968 -1307.115988 Temperature (K) = 299.964560 301.176082 Pressure (GPa) = 2.105854 1.833574 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.442736 2.452461 Potential energy (eV) = -1311.003908 -1309.587978 Total energy (eV) = -1308.561172 -1307.135517 Temperature (K) = 299.965514 301.159723 Pressure (GPa) = 2.236226 1.839016 ** Time : 0.37500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.460825 2.452572 Potential energy (eV) = -1309.941719 -1309.592695 Total energy (eV) = -1307.480894 -1307.140122 Temperature (K) = 302.186861 301.173418 Pressure (GPa) = 2.017957 1.841402 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.458260 2.452647 Potential energy (eV) = -1311.482263 -1309.617557 Total energy (eV) = -1309.024004 -1307.164910 Temperature (K) = 301.871854 301.182608 Pressure (GPa) = 2.023136 1.843793 ** Time : 0.38500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.437566 2.452451 Potential energy (eV) = -1311.016734 -1309.635728 Total energy (eV) = -1308.579168 -1307.183277 Temperature (K) = 299.330637 301.158556 Pressure (GPa) = 1.802788 1.843260 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.462493 2.452580 Potential energy (eV) = -1311.171201 -1309.655414 Total energy (eV) = -1308.708708 -1307.202834 Temperature (K) = 302.391685 301.174366 Pressure (GPa) = 1.712745 1.841587 ** Time : 0.39500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.460965 2.452686 Potential energy (eV) = -1312.068189 -1309.685955 Total energy (eV) = -1309.607223 -1307.233269 Temperature (K) = 302.204066 301.187400 Pressure (GPa) = 1.669533 1.839409 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.521913 2.453551 Potential energy (eV) = -1306.272555 -1309.643288 Total energy (eV) = -1303.750642 -1307.189737 Temperature (K) = 309.688358 301.293662 Pressure (GPa) = 1.572370 1.836071 ** Time : 0.40500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.397417 2.452858 Potential energy (eV) = -1300.760706 -1309.533626 Total energy (eV) = -1298.363288 -1307.080768 Temperature (K) = 294.400462 301.208560 Pressure (GPa) = 0.920047 1.824762 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.427031 2.452543 Potential energy (eV) = -1311.767657 -1309.560871 Total energy (eV) = -1309.340626 -1307.108327 Temperature (K) = 298.037004 301.169883 Pressure (GPa) = 1.882885 1.825471 ** Time : 0.41500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.432518 2.452302 Potential energy (eV) = -1311.826862 -1309.588172 Total energy (eV) = -1309.394344 -1307.135870 Temperature (K) = 298.710779 301.140255 Pressure (GPa) = 2.038568 1.828038 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.427074 2.452002 Potential energy (eV) = -1311.643718 -1309.612643 Total energy (eV) = -1309.216644 -1307.160641 Temperature (K) = 298.042246 301.103374 Pressure (GPa) = 2.155869 1.831941 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.421880 2.451647 Potential energy (eV) = -1311.552880 -1309.635469 Total energy (eV) = -1309.131000 -1307.183822 Temperature (K) = 297.404439 301.059857 Pressure (GPa) = 2.176376 1.835993 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.438824 2.451498 Potential energy (eV) = -1311.553111 -1309.657767 Total energy (eV) = -1309.114287 -1307.206269 Temperature (K) = 299.485142 301.041547 Pressure (GPa) = 2.187393 1.840079 ** Time : 0.43500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.599426 2.453199 Potential energy (eV) = -1295.062304 -1309.490003 Total energy (eV) = -1292.462878 -1307.036805 Temperature (K) = 319.206943 301.250344 Pressure (GPa) = 1.270004 1.833527 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.441675 2.453068 Potential energy (eV) = -1310.838002 -1309.505321 Total energy (eV) = -1308.396326 -1307.052254 Temperature (K) = 299.835314 301.234264 Pressure (GPa) = 2.057092 1.836067 ** Time : 0.44500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.424175 2.452743 Potential energy (eV) = -1311.164816 -1309.523967 Total energy (eV) = -1308.740641 -1307.071224 Temperature (K) = 297.686303 301.194400 Pressure (GPa) = 2.008613 1.838006 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.445419 2.452662 Potential energy (eV) = -1311.571420 -1309.546717 Total energy (eV) = -1309.126001 -1307.094055 Temperature (K) = 300.295014 301.184406 Pressure (GPa) = 1.848274 1.838120 ** Time : 0.45500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.438561 2.452507 Potential energy (eV) = -1311.004970 -1309.562742 Total energy (eV) = -1308.566409 -1307.110235 Temperature (K) = 299.452913 301.165379 Pressure (GPa) = 1.832721 1.838061 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.451756 2.452498 Potential energy (eV) = -1312.026352 -1309.589520 Total energy (eV) = -1309.574596 -1307.137021 Temperature (K) = 301.073148 301.164377 Pressure (GPa) = 1.712035 1.836691 ** Time : 0.46500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.435125 2.452312 Potential energy (eV) = -1312.074848 -1309.616244 Total energy (eV) = -1309.639723 -1307.163932 Temperature (K) = 299.030956 301.141437 Pressure (GPa) = 1.726695 1.835508 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.424493 2.452016 Potential energy (eV) = -1311.788280 -1309.639351 Total energy (eV) = -1309.363787 -1307.187335 Temperature (K) = 297.725342 301.105095 Pressure (GPa) = 1.800746 1.835138 ** Time : 0.47500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.408913 2.451562 Potential energy (eV) = -1310.354680 -1309.646880 Total energy (eV) = -1307.945766 -1307.195318 Temperature (K) = 295.812159 301.049380 Pressure (GPa) = 1.746548 1.834206 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.422085 2.451255 Potential energy (eV) = -1310.527451 -1309.656053 Total energy (eV) = -1308.105366 -1307.204798 Temperature (K) = 297.429623 301.011674 Pressure (GPa) = 2.024183 1.836185 ** Time : 0.48500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.491865 2.451674 Potential energy (eV) = -1310.343145 -1309.663136 Total energy (eV) = -1307.851280 -1307.211463 Temperature (K) = 305.998537 301.063085 Pressure (GPa) = 2.046347 1.838351 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.480573 2.451968 Potential energy (eV) = -1310.839869 -1309.675144 Total energy (eV) = -1308.359296 -1307.223175 Temperature (K) = 304.611846 301.099297 Pressure (GPa) = 1.765904 1.837612 ** Time : 0.49500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.472337 2.452174 Potential energy (eV) = -1311.037096 -1309.688901 Total energy (eV) = -1308.564759 -1307.236727 Temperature (K) = 303.600563 301.124562 Pressure (GPa) = 1.902472 1.838267 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.447530 2.452128 Potential energy (eV) = -1311.992778 -1309.711940 Total energy (eV) = -1309.545247 -1307.259812 Temperature (K) = 300.554301 301.118860 Pressure (GPa) = 1.777329 1.837658 Average number of iterations to optimise shell positions : 3.99 Molecular dynamics production : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.491743 2.491743 Potential energy (eV) = -1311.849676 -1311.849676 Total energy (eV) = -1309.357933 -1309.357933 Temperature (K) = 305.983538 305.983538 Pressure (GPa) = 1.661748 1.661748 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.316670 2.404206 Potential energy (eV) = -1310.389322 -1311.119499 Total energy (eV) = -1308.072652 -1308.715293 Temperature (K) = 284.484790 295.234164 Pressure (GPa) = 1.559132 1.610440 ** Time : 0.01500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.465008 2.424473 Potential energy (eV) = -1311.581329 -1311.273442 Total energy (eV) = -1309.116322 -1308.848969 Temperature (K) = 302.700490 297.722939 Pressure (GPa) = 1.963606 1.728162 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.144727 2.354537 Potential energy (eV) = -1308.734496 -1310.638706 Total energy (eV) = -1306.589769 -1308.284169 Temperature (K) = 263.370367 289.134796 Pressure (GPa) = 2.225066 1.852388 ** Time : 0.02500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.054277 2.494485 Potential energy (eV) = -1310.773658 -1310.665696 Total energy (eV) = -1307.719381 -1308.171211 Temperature (K) = 375.062204 306.320278 Pressure (GPa) = 2.316507 1.945212 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.199883 2.445385 Potential energy (eV) = -1310.103276 -1310.571959 Total energy (eV) = -1307.903393 -1308.126575 Temperature (K) = 270.143481 300.290812 Pressure (GPa) = 2.081629 1.967948 ** Time : 0.03500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.538918 2.458747 Potential energy (eV) = -1311.101292 -1310.647578 Total energy (eV) = -1308.562375 -1308.188832 Temperature (K) = 311.776581 301.931636 Pressure (GPa) = 2.273841 2.011647 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.417633 2.453607 Potential energy (eV) = -1311.773303 -1310.788294 Total energy (eV) = -1309.355670 -1308.334687 Temperature (K) = 296.882983 301.300554 Pressure (GPa) = 2.047920 2.016181 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.267473 2.432926 Potential energy (eV) = -1312.025635 -1310.925776 Total energy (eV) = -1309.758162 -1308.492851 Temperature (K) = 278.443476 298.760879 Pressure (GPa) = 1.802908 1.992484 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.540290 2.443662 Potential energy (eV) = -1311.516089 -1310.984808 Total energy (eV) = -1308.975800 -1308.541145 Temperature (K) = 311.945073 300.079298 Pressure (GPa) = 1.650113 1.958247 ** Time : 0.05500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.441847 2.443497 Potential energy (eV) = -1311.985896 -1311.075816 Total energy (eV) = -1309.544049 -1308.632319 Temperature (K) = 299.856394 300.059034 Pressure (GPa) = 1.781286 1.942159 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.260785 2.428271 Potential energy (eV) = -1311.048102 -1311.073506 Total energy (eV) = -1308.787317 -1308.645235 Temperature (K) = 277.622168 298.189295 Pressure (GPa) = 1.890345 1.937842 ** Time : 0.06500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.855999 2.461173 Potential energy (eV) = -1311.861701 -1311.134137 Total energy (eV) = -1309.005701 -1308.672963 Temperature (K) = 350.713892 302.229649 Pressure (GPa) = 2.081503 1.948892 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.157403 2.439475 Potential energy (eV) = -1311.570095 -1311.165277 Total energy (eV) = -1309.412692 -1308.725801 Temperature (K) = 264.926919 299.565168 Pressure (GPa) = 1.917065 1.946619 ** Time : 0.07500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.520656 2.444888 Potential energy (eV) = -1311.203857 -1311.167849 Total energy (eV) = -1308.683201 -1308.722961 Temperature (K) = 309.534067 300.229761 Pressure (GPa) = 1.873115 1.941719 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.520093 2.449588 Potential energy (eV) = -1311.973174 -1311.218181 Total energy (eV) = -1309.453082 -1308.768594 Temperature (K) = 309.464888 300.806957 Pressure (GPa) = 1.808967 1.933422 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.015035 2.424026 Potential energy (eV) = -1311.680790 -1311.245394 Total energy (eV) = -1309.665755 -1308.821368 Temperature (K) = 247.444308 297.667978 Pressure (GPa) = 1.603910 1.914039 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.716530 2.440276 Potential energy (eV) = -1311.016733 -1311.232690 Total energy (eV) = -1308.300203 -1308.792414 Temperature (K) = 333.587148 299.663487 Pressure (GPa) = 1.577802 1.895359 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.338663 2.434928 Potential energy (eV) = -1312.101847 -1311.278435 Total energy (eV) = -1309.763184 -1308.843507 Temperature (K) = 287.185498 299.006751 Pressure (GPa) = 1.735849 1.886964 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.402721 2.433318 Potential energy (eV) = -1306.975022 -1311.063265 Total energy (eV) = -1304.572301 -1308.629947 Temperature (K) = 295.051696 298.808998 Pressure (GPa) = 1.452928 1.865262 ** Time : 0.10500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.516521 2.437280 Potential energy (eV) = -1311.868489 -1311.101609 Total energy (eV) = -1309.351968 -1308.664329 Temperature (K) = 309.026311 299.295537 Pressure (GPa) = 2.054014 1.874250 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.165625 2.424932 Potential energy (eV) = -1311.798471 -1311.133284 Total energy (eV) = -1309.632846 -1308.708353 Temperature (K) = 265.936546 297.779219 Pressure (GPa) = 2.008683 1.880361 ** Time : 0.11500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.650047 2.434719 Potential energy (eV) = -1303.549595 -1310.803559 Total energy (eV) = -1300.899547 -1308.368839 Temperature (K) = 325.423149 298.981129 Pressure (GPa) = 1.241119 1.852568 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.424773 2.434305 Potential energy (eV) = -1311.777080 -1310.844122 Total energy (eV) = -1309.352308 -1308.409817 Temperature (K) = 297.759698 298.930236 Pressure (GPa) = 1.903208 1.854678 ** Time : 0.12500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.072913 2.419849 Potential energy (eV) = -1311.402927 -1310.866474 Total energy (eV) = -1309.330014 -1308.446625 Temperature (K) = 254.551609 297.155091 Pressure (GPa) = 1.792865 1.852205 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.054728 2.444268 Potential energy (eV) = -1302.142223 -1310.530926 Total energy (eV) = -1299.087495 -1308.086658 Temperature (K) = 375.117595 300.153649 Pressure (GPa) = 1.321150 1.831780 ** Time : 0.13500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.878764 2.423323 Potential energy (eV) = -1311.737117 -1310.575600 Total energy (eV) = -1309.858353 -1308.152277 Temperature (K) = 230.710386 297.581676 Pressure (GPa) = 1.913850 1.834819 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.636918 2.430952 Potential energy (eV) = -1307.492763 -1310.465499 Total energy (eV) = -1304.855845 -1308.034547 Temperature (K) = 323.810952 298.518436 Pressure (GPa) = 2.279982 1.850718 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.540729 2.434737 Potential energy (eV) = -1311.476346 -1310.500355 Total energy (eV) = -1308.935618 -1308.065618 Temperature (K) = 311.998968 298.983282 Pressure (GPa) = 2.085289 1.858807 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.297122 2.430150 Potential energy (eV) = -1310.946914 -1310.515241 Total energy (eV) = -1308.649792 -1308.085091 Temperature (K) = 282.084249 298.419981 Pressure (GPa) = 2.005941 1.863711 ** Time : 0.15500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.096335 2.419382 Potential energy (eV) = -1310.871135 -1310.526721 Total energy (eV) = -1308.774801 -1308.107340 Temperature (K) = 257.427815 297.097653 Pressure (GPa) = 2.277381 1.877055 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.140847 2.441927 Potential energy (eV) = -1311.276824 -1310.550162 Total energy (eV) = -1308.135977 -1308.108234 Temperature (K) = 385.692858 299.866253 Pressure (GPa) = 2.410439 1.893724 ** Time : 0.16500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.608240 2.446967 Potential energy (eV) = -1302.571975 -1310.308399 Total energy (eV) = -1299.963734 -1307.861431 Temperature (K) = 320.289323 300.485134 Pressure (GPa) = 2.390217 1.908769 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.389988 2.445291 Potential energy (eV) = -1308.941877 -1310.268207 Total energy (eV) = -1306.551889 -1307.822916 Temperature (K) = 293.488156 300.279340 Pressure (GPa) = 1.925543 1.909262 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.158976 2.437111 Potential energy (eV) = -1310.884222 -1310.285807 Total energy (eV) = -1308.725246 -1307.848696 Temperature (K) = 265.120070 299.274790 Pressure (GPa) = 2.259565 1.919271 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.448932 2.437439 Potential energy (eV) = -1309.563752 -1310.265750 Total energy (eV) = -1307.114821 -1307.828311 Temperature (K) = 300.726373 299.315112 Pressure (GPa) = 1.939480 1.919832 ** Time : 0.18500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.789412 2.446952 Potential energy (eV) = -1310.340129 -1310.267760 Total energy (eV) = -1307.550717 -1307.820808 Temperature (K) = 342.537010 300.483271 Pressure (GPa) = 1.777692 1.915991 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.336748 2.444052 Potential energy (eV) = -1305.555004 -1310.143740 Total energy (eV) = -1303.218256 -1307.699689 Temperature (K) = 286.950326 300.127141 Pressure (GPa) = 1.164882 1.896225 ** Time : 0.19500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.482383 2.445035 Potential energy (eV) = -1309.067278 -1310.116139 Total energy (eV) = -1306.584895 -1307.671104 Temperature (K) = 304.834211 300.247835 Pressure (GPa) = 1.821574 1.894311 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.351802 2.442704 Potential energy (eV) = -1311.129558 -1310.141474 Total energy (eV) = -1308.777756 -1307.698770 Temperature (K) = 288.798915 299.961612 Pressure (GPa) = 1.816119 1.892356 ** Time : 0.20500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.472766 2.443437 Potential energy (eV) = -1311.702259 -1310.179542 Total energy (eV) = -1309.229493 -1307.736105 Temperature (K) = 303.653202 300.051651 Pressure (GPa) = 1.960463 1.894017 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.494062 2.444642 Potential energy (eV) = -1311.689662 -1310.215497 Total energy (eV) = -1309.195600 -1307.770855 Temperature (K) = 306.268288 300.199666 Pressure (GPa) = 1.976405 1.895979 ** Time : 0.21500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.243258 2.439959 Potential energy (eV) = -1311.263978 -1310.239881 Total energy (eV) = -1309.020720 -1307.799922 Temperature (K) = 275.469806 299.624553 Pressure (GPa) = 1.873837 1.895464 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.763418 2.447310 Potential energy (eV) = -1306.059779 -1310.144878 Total energy (eV) = -1303.296362 -1307.697568 Temperature (K) = 339.344979 300.527290 Pressure (GPa) = 1.222283 1.880164 ** Time : 0.22500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.089330 2.439355 Potential energy (eV) = -1311.067511 -1310.165381 Total energy (eV) = -1308.978181 -1307.726026 Temperature (K) = 256.567623 299.550408 Pressure (GPa) = 1.789718 1.878154 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.073092 2.431393 Potential energy (eV) = -1312.130107 -1310.208093 Total energy (eV) = -1310.057016 -1307.776700 Temperature (K) = 254.573619 298.572652 Pressure (GPa) = 1.763061 1.875652 ** Time : 0.23500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.257250 2.448964 Potential energy (eV) = -1311.695641 -1310.239743 Total energy (eV) = -1308.438391 -1307.790778 Temperature (K) = 399.987040 300.730405 Pressure (GPa) = 1.736152 1.872684 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.878888 2.437088 Potential energy (eV) = -1311.419216 -1310.264315 Total energy (eV) = -1309.540328 -1307.827227 Temperature (K) = 230.725531 299.271970 Pressure (GPa) = 1.488026 1.864670 ** Time : 0.24500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.456640 2.437487 Potential energy (eV) = -1311.306517 -1310.285585 Total energy (eV) = -1308.849877 -1307.848098 Temperature (K) = 301.672987 299.320971 Pressure (GPa) = 1.448366 1.856174 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.130933 2.451356 Potential energy (eV) = -1311.947066 -1310.318814 Total energy (eV) = -1308.816134 -1307.867458 Temperature (K) = 384.475434 301.024060 Pressure (GPa) = 1.826182 1.855574 ** Time : 0.25500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.488061 2.432468 Potential energy (eV) = -1311.695976 -1310.345817 Total energy (eV) = -1310.207915 -1307.913350 Temperature (K) = 182.732403 298.704616 Pressure (GPa) = 1.681860 1.852168 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.297001 2.449093 Potential energy (eV) = -1310.967933 -1310.357781 Total energy (eV) = -1307.670932 -1307.908688 Temperature (K) = 404.868440 300.746228 Pressure (GPa) = 1.983223 1.854689 ** Time : 0.26500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.571440 2.451402 Potential energy (eV) = -1301.573090 -1310.192032 Total energy (eV) = -1299.001650 -1307.740631 Temperature (K) = 315.770241 301.029699 Pressure (GPa) = 1.103996 1.840525 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.602011 2.435672 Potential energy (eV) = -1311.011771 -1310.207213 Total energy (eV) = -1309.409760 -1307.771540 Temperature (K) = 196.725398 299.098138 Pressure (GPa) = 1.605329 1.836169 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.245602 2.450398 Potential energy (eV) = -1311.038538 -1310.222328 Total energy (eV) = -1307.792936 -1307.771929 Temperature (K) = 398.556746 300.906477 Pressure (GPa) = 1.845102 1.836332 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.085680 2.443885 Potential energy (eV) = -1311.632524 -1310.247510 Total energy (eV) = -1309.546844 -1307.803624 Temperature (K) = 256.119483 300.106709 Pressure (GPa) = 1.654113 1.833078 ** Time : 0.28500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.941130 2.435065 Potential energy (eV) = -1311.710191 -1310.273171 Total energy (eV) = -1309.769062 -1307.838106 Temperature (K) = 238.368818 299.023588 Pressure (GPa) = 1.664077 1.830113 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.338520 2.450642 Potential energy (eV) = -1311.762445 -1310.298848 Total energy (eV) = -1308.423924 -1307.848206 Temperature (K) = 409.966973 300.936405 Pressure (GPa) = 1.911514 1.831516 ** Time : 0.29500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.009989 2.443173 Potential energy (eV) = -1306.152499 -1310.228571 Total energy (eV) = -1304.142510 -1307.785398 Temperature (K) = 246.824622 300.019256 Pressure (GPa) = 1.270932 1.822015 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.197737 2.439083 Potential energy (eV) = -1311.761283 -1310.254116 Total energy (eV) = -1309.563546 -1307.815033 Temperature (K) = 269.879968 299.516935 Pressure (GPa) = 1.810475 1.821822 ** Time : 0.30500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.916489 2.446909 Potential energy (eV) = -1311.672805 -1310.277373 Total energy (eV) = -1308.756316 -1307.830464 Temperature (K) = 358.141957 300.478001 Pressure (GPa) = 2.025685 1.825164 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.326583 2.444968 Potential energy (eV) = -1306.594378 -1310.217970 Total energy (eV) = -1304.267795 -1307.773002 Temperature (K) = 285.702041 300.239679 Pressure (GPa) = 2.047646 1.828753 ** Time : 0.31500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.289994 2.442508 Potential energy (eV) = -1311.380548 -1310.236424 Total energy (eV) = -1309.090554 -1307.793915 Temperature (K) = 281.209014 299.937605 Pressure (GPa) = 2.214492 1.834876 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.237513 2.454930 Potential energy (eV) = -1302.477613 -1310.115192 Total energy (eV) = -1299.240100 -1307.660262 Temperature (K) = 397.563395 301.463008 Pressure (GPa) = 1.706353 1.832868 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.718998 2.443608 Potential energy (eV) = -1311.599678 -1310.138030 Total energy (eV) = -1309.880680 -1307.694422 Temperature (K) = 211.091249 300.072673 Pressure (GPa) = 2.027220 1.835858 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.497098 2.444419 Potential energy (eV) = -1311.238452 -1310.154704 Total energy (eV) = -1308.741353 -1307.710285 Temperature (K) = 306.641188 300.172196 Pressure (GPa) = 1.895559 1.836762 ** Time : 0.33500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.212231 2.455879 Potential energy (eV) = -1309.203639 -1310.140509 Total energy (eV) = -1305.991409 -1307.684630 Temperature (K) = 394.458730 301.579458 Pressure (GPa) = 1.922592 1.838043 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.512164 2.442000 Potential energy (eV) = -1310.920368 -1310.151977 Total energy (eV) = -1309.408203 -1307.709977 Temperature (K) = 185.692290 299.875234 Pressure (GPa) = 1.680539 1.835727 ** Time : 0.34500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.189240 2.452830 Potential energy (eV) = -1311.297195 -1310.168574 Total energy (eV) = -1308.107955 -1307.715744 Temperature (K) = 391.635563 301.205094 Pressure (GPa) = 1.913184 1.836849 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.283078 2.450405 Potential energy (eV) = -1312.053285 -1310.195499 Total energy (eV) = -1309.770208 -1307.745094 Temperature (K) = 280.359702 300.907303 Pressure (GPa) = 1.780766 1.836048 ** Time : 0.35500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.815064 2.441457 Potential energy (eV) = -1310.788270 -1310.203848 Total energy (eV) = -1308.973206 -1307.762391 Temperature (K) = 222.888072 299.808441 Pressure (GPa) = 1.373831 1.829538 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 4.060085 2.463937 Potential energy (eV) = -1303.140299 -1310.105743 Total energy (eV) = -1299.080214 -1307.641805 Temperature (K) = 498.574436 302.569079 Pressure (GPa) = 1.559291 1.825785 ** Time : 0.36500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.545143 2.451351 Potential energy (eV) = -1311.795645 -1310.128892 Total energy (eV) = -1310.250502 -1307.677541 Temperature (K) = 189.742058 301.023504 Pressure (GPa) = 1.606140 1.822776 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.683092 2.440969 Potential energy (eV) = -1308.726380 -1310.109939 Total energy (eV) = -1307.043288 -1307.668970 Temperature (K) = 206.682043 299.748619 Pressure (GPa) = 1.462332 1.817905 ** Time : 0.37500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 4.160927 2.463902 Potential energy (eV) = -1312.222490 -1310.138107 Total energy (eV) = -1308.061563 -1307.674205 Temperature (K) = 510.957675 302.564740 Pressure (GPa) = 2.111704 1.821822 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350556 2.449253 Potential energy (eV) = -1311.372681 -1310.154351 Total energy (eV) = -1310.022126 -1307.705098 Temperature (K) = 165.846878 300.765821 Pressure (GPa) = 1.797389 1.821501 ** Time : 0.38500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.140804 2.445247 Potential energy (eV) = -1311.733899 -1310.174865 Total energy (eV) = -1309.593095 -1307.729618 Temperature (K) = 262.888584 300.273909 Pressure (GPa) = 1.977540 1.823527 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.608151 2.460156 Potential energy (eV) = -1310.269494 -1310.176078 Total energy (eV) = -1306.661342 -1307.715922 Temperature (K) = 443.077411 302.104723 Pressure (GPa) = 2.281481 1.829399 ** Time : 0.39500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.117965 2.443166 Potential energy (eV) = -1310.068875 -1310.174721 Total energy (eV) = -1308.950910 -1307.731555 Temperature (K) = 137.284948 300.018396 Pressure (GPa) = 1.708297 1.827866 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.150711 2.452011 Potential energy (eV) = -1310.597972 -1310.180012 Total energy (eV) = -1307.447261 -1307.728001 Temperature (K) = 386.904198 301.104469 Pressure (GPa) = 1.634400 1.825447 ** Time : 0.40500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.984954 2.458590 Potential energy (eV) = -1308.236654 -1310.156020 Total energy (eV) = -1305.251700 -1307.697429 Temperature (K) = 366.549335 301.912430 Pressure (GPa) = 1.228503 1.818078 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.456757 2.446373 Potential energy (eV) = -1310.011251 -1310.154254 Total energy (eV) = -1308.554494 -1307.707881 Temperature (K) = 178.888299 300.412136 Pressure (GPa) = 1.031404 1.808484 ** Time : 0.41500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.825602 2.450942 Potential energy (eV) = -1310.173136 -1310.154482 Total energy (eV) = -1307.347534 -1307.703540 Temperature (K) = 346.981138 300.973208 Pressure (GPa) = 1.316528 1.802557 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.928122 2.456622 Potential energy (eV) = -1311.926565 -1310.175578 Total energy (eV) = -1308.998443 -1307.718955 Temperature (K) = 359.570529 301.670795 Pressure (GPa) = 1.568339 1.799769 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.104563 2.440716 Potential energy (eV) = -1312.344451 -1310.201094 Total energy (eV) = -1311.239888 -1307.760378 Temperature (K) = 135.639187 299.717482 Pressure (GPa) = 1.402616 1.795096 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.619867 2.454427 Potential energy (eV) = -1311.637720 -1310.217799 Total energy (eV) = -1308.017852 -1307.763372 Temperature (K) = 444.516105 301.401187 Pressure (GPa) = 1.704355 1.794041 ** Time : 0.43500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.231161 2.451861 Potential energy (eV) = -1311.316952 -1310.230433 Total energy (eV) = -1309.085791 -1307.778572 Temperature (K) = 273.984308 301.086051 Pressure (GPa) = 1.806133 1.794180 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.180556 2.437414 Potential energy (eV) = -1311.679801 -1310.246903 Total energy (eV) = -1310.499244 -1307.809489 Temperature (K) = 144.971153 299.312018 Pressure (GPa) = 1.721681 1.793356 ** Time : 0.44500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 4.507463 2.460673 Potential energy (eV) = -1311.224043 -1310.257882 Total energy (eV) = -1306.716580 -1307.797209 Temperature (K) = 553.511959 302.168197 Pressure (GPa) = 2.117009 1.796993 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.514401 2.450159 Potential energy (eV) = -1311.736374 -1310.274310 Total energy (eV) = -1310.221973 -1307.824151 Temperature (K) = 185.966960 300.877072 Pressure (GPa) = 1.779579 1.796799 ** Time : 0.45500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407599 2.438702 Potential energy (eV) = -1311.771651 -1310.290764 Total energy (eV) = -1310.364052 -1307.852062 Temperature (K) = 172.851700 299.470200 Pressure (GPa) = 1.729663 1.796061 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 5.255345 2.469318 Potential energy (eV) = -1310.109904 -1310.288798 Total energy (eV) = -1304.854559 -1307.819480 Temperature (K) = 645.351125 303.229775 Pressure (GPa) = 1.965894 1.797907 ** Time : 0.46500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.998870 2.453507 Potential energy (eV) = -1311.463996 -1310.301435 Total energy (eV) = -1310.465126 -1307.847928 Temperature (K) = 122.660274 301.288168 Pressure (GPa) = 1.408023 1.793715 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.020397 2.448899 Potential energy (eV) = -1309.396290 -1310.291805 Total energy (eV) = -1307.375893 -1307.842906 Temperature (K) = 248.102718 300.722365 Pressure (GPa) = 1.258399 1.788020 ** Time : 0.47500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.831841 2.463456 Potential energy (eV) = -1312.325456 -1310.313212 Total energy (eV) = -1308.493615 -1307.849756 Temperature (K) = 470.546238 302.509985 Pressure (GPa) = 1.793438 1.788077 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.214529 2.450447 Potential energy (eV) = -1312.115424 -1310.331985 Total energy (eV) = -1310.900895 -1307.881539 Temperature (K) = 149.143013 300.912412 Pressure (GPa) = 1.411893 1.784159 ** Time : 0.48500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.739944 2.453431 Potential energy (eV) = -1312.321403 -1310.352495 Total energy (eV) = -1309.581460 -1307.899064 Temperature (K) = 336.462365 301.278906 Pressure (GPa) = 1.679604 1.783081 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.017194 2.459184 Potential energy (eV) = -1312.291383 -1310.372279 Total energy (eV) = -1309.274189 -1307.913096 Temperature (K) = 370.508419 301.985330 Pressure (GPa) = 1.762764 1.782874 ** Time : 0.49500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.166932 2.446131 Potential energy (eV) = -1311.631906 -1310.385003 Total energy (eV) = -1310.464974 -1307.938872 Temperature (K) = 143.298134 300.382429 Pressure (GPa) = 1.518243 1.780201 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 3.601293 2.457682 Potential energy (eV) = -1306.957514 -1310.350728 Total energy (eV) = -1303.356221 -1307.893046 Temperature (K) = 442.235242 301.800957 Pressure (GPa) = 1.661198 1.779011 Average number of iterations to optimise shell positions : 4.00 Peak dynamic memory used = 0.74 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 2.5052 Calculation of real space energy and derivatives 80.9857 Calculation of matrix inversion 0.0396 Molecular dynamics - update of geometry 0.0952 Molecular dynamics - predictor 0.0007 Molecular dynamics - corrector 0.0182 Molecular dynamics - velocity correction 0.0029 Global summation overhead 0.0059 -------------------------------------------------------------------------------- Total CPU time 83.6757 -------------------------------------------------------------------------------- Job Finished at 15:19.17 21st December 2016 ******************************************* gulp < ./example19.gin | tee ./example19.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conp - constant pressure calculation * ******************************************************************************** Job Started at 15:19.17 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si12O24 Number of irreducible atoms/shells = 60 Total number atoms/shells = 60 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 6.771494 3.909524 4.855125 -6.771494 3.909524 4.855125 0.000000 -7.819048 4.855125 Cell parameters (Angstroms/Degrees): a = 9.2038 alpha = 94.7377 b = 9.2038 beta = 94.7377 c = 9.2038 gamma = 94.7377 Initial cell volume = 771.187657 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.106332 * 0.333397 * 0.878375 * 4.00000 1.000000 2 Si c 0.878375 * 0.106332 * 0.333397 * 4.00000 1.000000 3 Si c 0.333397 * 0.878375 * 0.106332 * 4.00000 1.000000 4 Si c 0.666603 * 0.893668 * 0.121625 * 4.00000 1.000000 5 Si c 0.893668 * 0.121625 * 0.666603 * 4.00000 1.000000 6 Si c 0.121625 * 0.666603 * 0.893668 * 4.00000 1.000000 7 Si c 0.893668 * 0.666603 * 0.121625 * 4.00000 1.000000 8 Si c 0.121625 * 0.893668 * 0.666603 * 4.00000 1.000000 9 Si c 0.666603 * 0.121625 * 0.893668 * 4.00000 1.000000 10 Si c 0.333397 * 0.106332 * 0.878375 * 4.00000 1.000000 11 Si c 0.106332 * 0.878375 * 0.333397 * 4.00000 1.000000 12 Si c 0.878375 * 0.333397 * 0.106332 * 4.00000 1.000000 13 O c 0.259237 * 0.740763 * 0.000000 * 0.86902 1.000000 14 O c 0.000000 * 0.259237 * 0.740763 * 0.86902 1.000000 15 O c 0.740763 * 0.000000 * 0.259237 * 0.86902 1.000000 16 O c 0.740763 * 0.259237 * 0.000000 * 0.86902 1.000000 17 O c 0.000000 * 0.740763 * 0.259237 * 0.86902 1.000000 18 O c 0.259237 * 0.000000 * 0.740763 * 0.86902 1.000000 19 O c 0.150065 * 0.849935 * 0.500000 * 0.86902 1.000000 20 O c 0.500000 * 0.150065 * 0.849935 * 0.86902 1.000000 21 O c 0.849935 * 0.500000 * 0.150065 * 0.86902 1.000000 22 O c 0.849935 * 0.150065 * 0.500000 * 0.86902 1.000000 23 O c 0.500000 * 0.849935 * 0.150065 * 0.86902 1.000000 24 O c 0.150065 * 0.500000 * 0.849935 * 0.86902 1.000000 25 O c 0.253778 * 0.253778 * 0.897094 * 0.86902 1.000000 26 O c 0.897094 * 0.253778 * 0.253778 * 0.86902 1.000000 27 O c 0.253778 * 0.897094 * 0.253778 * 0.86902 1.000000 28 O c 0.746222 * 0.746222 * 0.102906 * 0.86902 1.000000 29 O c 0.746222 * 0.102906 * 0.746222 * 0.86902 1.000000 30 O c 0.102906 * 0.746222 * 0.746222 * 0.86902 1.000000 31 O c 0.026519 * 0.026519 * 0.323465 * 0.86902 1.000000 32 O c 0.323465 * 0.026519 * 0.026519 * 0.86902 1.000000 33 O c 0.026519 * 0.323465 * 0.026519 * 0.86902 1.000000 34 O c 0.973481 * 0.973481 * 0.676535 * 0.86902 1.000000 35 O c 0.973481 * 0.676535 * 0.973481 * 0.86902 1.000000 36 O c 0.676535 * 0.973481 * 0.973481 * 0.86902 1.000000 37 O s 0.259237 * 0.740763 * 0.000000 * -2.86902 1.000000 38 O s 0.000000 * 0.259237 * 0.740763 * -2.86902 1.000000 39 O s 0.740763 * 0.000000 * 0.259237 * -2.86902 1.000000 40 O s 0.740763 * 0.259237 * 0.000000 * -2.86902 1.000000 41 O s 0.000000 * 0.740763 * 0.259237 * -2.86902 1.000000 42 O s 0.259237 * 0.000000 * 0.740763 * -2.86902 1.000000 43 O s 0.150065 * 0.849935 * 0.500000 * -2.86902 1.000000 44 O s 0.500000 * 0.150065 * 0.849935 * -2.86902 1.000000 45 O s 0.849935 * 0.500000 * 0.150065 * -2.86902 1.000000 46 O s 0.849935 * 0.150065 * 0.500000 * -2.86902 1.000000 47 O s 0.500000 * 0.849935 * 0.150065 * -2.86902 1.000000 48 O s 0.150065 * 0.500000 * 0.849935 * -2.86902 1.000000 49 O s 0.253778 * 0.253778 * 0.897094 * -2.86902 1.000000 50 O s 0.897094 * 0.253778 * 0.253778 * -2.86902 1.000000 51 O s 0.253778 * 0.897094 * 0.253778 * -2.86902 1.000000 52 O s 0.746222 * 0.746222 * 0.102906 * -2.86902 1.000000 53 O s 0.746222 * 0.102906 * 0.746222 * -2.86902 1.000000 54 O s 0.102906 * 0.746222 * 0.746222 * -2.86902 1.000000 55 O s 0.026519 * 0.026519 * 0.323465 * -2.86902 1.000000 56 O s 0.323465 * 0.026519 * 0.026519 * -2.86902 1.000000 57 O s 0.026519 * 0.323465 * 0.026519 * -2.86902 1.000000 58 O s 0.973481 * 0.973481 * 0.676535 * -2.86902 1.000000 59 O s 0.973481 * 0.676535 * 0.973481 * -2.86902 1.000000 60 O s 0.676535 * 0.973481 * 0.973481 * -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 14.40 0.869020 0.730 0.000 1.360 O Shell 8 1.60 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 12.000000 Angstroms Taper potentials to zero over 1.0000 Angstroms using polynomial General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.90 1.90 3.60 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 378.85222191 eV Three-body potentials = 0.05863266 eV Monopole - monopole (real) = -1269.81289803 eV Monopole - monopole (recip)= -633.48791574 eV Monopole - monopole (total)= -1903.30081377 eV -------------------------------------------------------------------------------- Total lattice energy = -1524.38995920 eV -------------------------------------------------------------------------------- Total lattice energy = -147080.3286 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using the leapfrog Verlet algorithm. Core-shell wave numbers: O : 3761.37 cm**(-1) Above wave numbers must be larger than the vibrational modes for this system. ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Isothermal/baric ensemble (NPT) to be used Friction for temperature bath = 0.005000 Friction for pressure bath = 0.005000 No. of mobile ions = 36 No. of degrees of freedom = 105 Time step = 0.000100 ps Equilibration time = 1.000000 ps Production time = 1.000000 ps Scaling time = 1.000000 ps Scaling frequency = 0.000100 ps Sampling frequency = 0.005000 ps Write frequency = 0.002000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362926 1.362926 Potential energy (eV) = -1536.147517 -1536.147517 Total energy (eV) = -1534.784591 -1534.784591 Temperature (K) = 301.258648 301.258648 C/S temperature (K) = 1.194674 1.194674 Pressure (GPa) = -0.529820 -0.529820 Cell parameter : a (A) = 9.202640 9.202640 Cell parameter : b (A) = 9.202555 9.202555 Cell parameter : c (A) = 9.202875 9.202875 Cell angle : alpha (o) = 94.740138 94.740138 Cell angle : beta (o) = 94.741138 94.741138 Cell angle : gamma (o) = 94.737793 94.737793 Cell volume : (A**3) = 770.903784 770.903784 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358024 1.360475 Potential energy (eV) = -1539.625478 -1537.886498 Total energy (eV) = -1538.267454 -1536.526023 Temperature (K) = 300.175204 300.716926 C/S temperature (K) = 0.024510 0.609592 Pressure (GPa) = 1.411493 0.440865 Cell parameter : a (A) = 9.202978 9.202809 Cell parameter : b (A) = 9.202727 9.202641 Cell parameter : c (A) = 9.203575 9.203225 Cell angle : alpha (o) = 94.746258 94.743198 Cell angle : beta (o) = 94.748796 94.744967 Cell angle : gamma (o) = 94.740129 94.738961 Cell volume : (A**3) = 770.985339 770.944561 ** Time : 0.01500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355445 1.358798 Potential energy (eV) = -1539.674204 -1538.482400 Total energy (eV) = -1538.318759 -1537.123601 Temperature (K) = 299.605213 300.346355 C/S temperature (K) = 0.928171 0.715785 Pressure (GPa) = 3.031269 1.304180 Cell parameter : a (A) = 9.204670 9.203429 Cell parameter : b (A) = 9.204313 9.203198 Cell parameter : c (A) = 9.205424 9.203958 Cell angle : alpha (o) = 94.754530 94.746975 Cell angle : beta (o) = 94.757496 94.749143 Cell angle : gamma (o) = 94.747085 94.741669 Cell volume : (A**3) = 771.385522 771.091548 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358170 1.358641 Potential energy (eV) = -1539.826562 -1538.818440 Total energy (eV) = -1538.468392 -1537.459799 Temperature (K) = 300.207426 300.311623 C/S temperature (K) = 0.881009 0.757091 Pressure (GPa) = 4.124017 2.008315 Cell parameter : a (A) = 9.207376 9.204416 Cell parameter : b (A) = 9.207041 9.204159 Cell parameter : c (A) = 9.208043 9.204979 Cell angle : alpha (o) = 94.760831 94.750439 Cell angle : beta (o) = 94.762913 94.752586 Cell angle : gamma (o) = 94.754765 94.744943 Cell volume : (A**3) = 772.036678 771.327831 ** Time : 0.02500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348021 1.356517 Potential energy (eV) = -1539.744405 -1539.003633 Total energy (eV) = -1538.396385 -1537.647116 Temperature (K) = 297.964062 299.842111 C/S temperature (K) = 0.603897 0.726452 Pressure (GPa) = 4.679456 2.540886 Cell parameter : a (A) = 9.210570 9.205647 Cell parameter : b (A) = 9.210311 9.205389 Cell parameter : c (A) = 9.211067 9.206197 Cell angle : alpha (o) = 94.760437 94.752439 Cell angle : beta (o) = 94.761444 94.754357 Cell angle : gamma (o) = 94.755854 94.747125 Cell volume : (A**3) = 772.833470 771.628958 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.342213 1.354133 Potential energy (eV) = -1538.963334 -1538.996917 Total energy (eV) = -1537.621121 -1537.642784 Temperature (K) = 296.680318 299.315145 C/S temperature (K) = 0.503240 0.689250 Pressure (GPa) = 4.944852 2.939159 Cell parameter : a (A) = 9.213921 9.207026 Cell parameter : b (A) = 9.213679 9.206771 Cell parameter : c (A) = 9.214364 9.207558 Cell angle : alpha (o) = 94.751880 94.752346 Cell angle : beta (o) = 94.752813 94.754100 Cell angle : gamma (o) = 94.747077 94.747117 Cell volume : (A**3) = 773.706224 771.975169 ** Time : 0.03500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350909 1.353673 Potential energy (eV) = -1538.362042 -1538.906220 Total energy (eV) = -1537.011133 -1537.552548 Temperature (K) = 298.602620 299.213356 C/S temperature (K) = 0.476959 0.658923 Pressure (GPa) = 4.643826 3.179822 Cell parameter : a (A) = 9.217132 9.208469 Cell parameter : b (A) = 9.216807 9.208205 Cell parameter : c (A) = 9.217817 9.209023 Cell angle : alpha (o) = 94.736599 94.750096 Cell angle : beta (o) = 94.739130 94.751961 Cell angle : gamma (o) = 94.729804 94.744644 Cell volume : (A**3) = 774.585777 772.348113 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369742 1.355681 Potential energy (eV) = -1539.558874 -1538.987802 Total energy (eV) = -1538.189132 -1537.632121 Temperature (K) = 302.765385 299.657360 C/S temperature (K) = 0.519003 0.641433 Pressure (GPa) = 3.721530 3.244795 Cell parameter : a (A) = 9.219887 9.209897 Cell parameter : b (A) = 9.219433 9.209608 Cell parameter : c (A) = 9.220868 9.210504 Cell angle : alpha (o) = 94.721407 94.746510 Cell angle : beta (o) = 94.725782 94.748689 Cell angle : gamma (o) = 94.713637 94.740768 Cell volume : (A**3) = 775.349550 772.723293 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360730 1.356242 Potential energy (eV) = -1540.936114 -1539.204281 Total energy (eV) = -1539.575384 -1537.848039 Temperature (K) = 300.773226 299.781345 C/S temperature (K) = 0.762204 0.654852 Pressure (GPa) = 2.798469 3.193003 Cell parameter : a (A) = 9.222193 9.211263 Cell parameter : b (A) = 9.221634 9.210944 Cell parameter : c (A) = 9.223183 9.211913 Cell angle : alpha (o) = 94.715751 94.743092 Cell angle : beta (o) = 94.720737 94.745583 Cell angle : gamma (o) = 94.709723 94.737319 Cell volume : (A**3) = 775.941362 773.080856 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344287 1.355047 Potential energy (eV) = -1540.670101 -1539.350863 Total energy (eV) = -1539.325814 -1537.995817 Temperature (K) = 297.138720 299.517082 C/S temperature (K) = 0.671894 0.656556 Pressure (GPa) = 1.861035 3.058223 Cell parameter : a (A) = 9.224059 9.212542 Cell parameter : b (A) = 9.223434 9.212193 Cell parameter : c (A) = 9.224869 9.213208 Cell angle : alpha (o) = 94.721164 94.740899 Cell angle : beta (o) = 94.726004 94.743625 Cell angle : gamma (o) = 94.717417 94.735328 Cell volume : (A**3) = 776.369122 773.409683 ** Time : 0.05500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351530 1.354727 Potential energy (eV) = -1539.989999 -1539.408966 Total energy (eV) = -1538.638469 -1538.054239 Temperature (K) = 298.739838 299.446424 C/S temperature (K) = 0.645862 0.655584 Pressure (GPa) = 0.627155 2.836380 Cell parameter : a (A) = 9.225243 9.213697 Cell parameter : b (A) = 9.224623 9.213323 Cell parameter : c (A) = 9.225884 9.214361 Cell angle : alpha (o) = 94.735015 94.740365 Cell angle : beta (o) = 94.739308 94.743233 Cell angle : gamma (o) = 94.731946 94.735021 Cell volume : (A**3) = 776.602961 773.699981 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360518 1.355210 Potential energy (eV) = -1540.582623 -1539.506771 Total energy (eV) = -1539.222105 -1538.151562 Temperature (K) = 300.726555 299.553101 C/S temperature (K) = 0.550702 0.646844 Pressure (GPa) = -0.620474 2.548318 Cell parameter : a (A) = 9.225431 9.214675 Cell parameter : b (A) = 9.224866 9.214285 Cell parameter : c (A) = 9.226086 9.215338 Cell angle : alpha (o) = 94.751206 94.741268 Cell angle : beta (o) = 94.754566 94.744177 Cell angle : gamma (o) = 94.745985 94.735935 Cell volume : (A**3) = 776.600110 773.941658 ** Time : 0.06500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352649 1.355013 Potential energy (eV) = -1540.947379 -1539.617587 Total energy (eV) = -1539.594730 -1538.262575 Temperature (K) = 298.987096 299.509562 C/S temperature (K) = 0.490224 0.634796 Pressure (GPa) = -1.327432 2.250746 Cell parameter : a (A) = 9.224766 9.215451 Cell parameter : b (A) = 9.224198 9.215048 Cell parameter : c (A) = 9.225594 9.216127 Cell angle : alpha (o) = 94.761205 94.742802 Cell angle : beta (o) = 94.763785 94.745686 Cell angle : gamma (o) = 94.752606 94.737217 Cell volume : (A**3) = 776.414459 774.131874 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351631 1.354771 Potential energy (eV) = -1540.912442 -1539.710077 Total energy (eV) = -1539.560812 -1538.355306 Temperature (K) = 298.762075 299.456170 C/S temperature (K) = 0.485853 0.624157 Pressure (GPa) = -1.307445 1.997269 Cell parameter : a (A) = 9.223705 9.216041 Cell parameter : b (A) = 9.223098 9.215623 Cell parameter : c (A) = 9.224689 9.216738 Cell angle : alpha (o) = 94.760220 94.744046 Cell angle : beta (o) = 94.762192 94.746865 Cell angle : gamma (o) = 94.750486 94.738165 Cell volume : (A**3) = 776.162269 774.276902 ** Time : 0.07500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349989 1.354452 Potential energy (eV) = -1540.744686 -1539.779051 Total energy (eV) = -1539.394698 -1538.424599 Temperature (K) = 298.399142 299.385702 C/S temperature (K) = 0.627680 0.624392 Pressure (GPa) = -0.508797 1.830621 Cell parameter : a (A) = 9.222842 9.216494 Cell parameter : b (A) = 9.222241 9.216064 Cell parameter : c (A) = 9.223905 9.217216 Cell angle : alpha (o) = 94.750354 94.744466 Cell angle : beta (o) = 94.752405 94.747234 Cell angle : gamma (o) = 94.742314 94.738441 Cell volume : (A**3) = 775.986002 774.390842 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351728 1.354282 Potential energy (eV) = -1540.541446 -1539.826700 Total energy (eV) = -1539.189718 -1538.472418 Temperature (K) = 298.783553 299.348068 C/S temperature (K) = 0.575928 0.621363 Pressure (GPa) = 0.603938 1.753937 Cell parameter : a (A) = 9.222684 9.216881 Cell parameter : b (A) = 9.222120 9.216442 Cell parameter : c (A) = 9.223769 9.217626 Cell angle : alpha (o) = 94.737952 94.744059 Cell angle : beta (o) = 94.741343 94.746866 Cell angle : gamma (o) = 94.731696 94.738020 Cell volume : (A**3) = 775.993196 774.490989 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350654 1.354069 Potential energy (eV) = -1540.486697 -1539.865524 Total energy (eV) = -1539.136044 -1538.511455 Temperature (K) = 298.546103 299.300893 C/S temperature (K) = 0.538607 0.616495 Pressure (GPa) = 1.462489 1.736386 Cell parameter : a (A) = 9.223347 9.217261 Cell parameter : b (A) = 9.222748 9.216813 Cell parameter : c (A) = 9.224390 9.218024 Cell angle : alpha (o) = 94.728972 94.743172 Cell angle : beta (o) = 94.733782 94.746096 Cell angle : gamma (o) = 94.723185 94.737147 Cell volume : (A**3) = 776.184956 774.590634 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352245 1.353967 Potential energy (eV) = -1540.233954 -1539.885992 Total energy (eV) = -1538.881709 -1538.532025 Temperature (K) = 298.897831 299.278501 C/S temperature (K) = 0.567754 0.613787 Pressure (GPa) = 1.930605 1.746510 Cell parameter : a (A) = 9.224611 9.217670 Cell parameter : b (A) = 9.223928 9.217209 Cell parameter : c (A) = 9.225596 9.218444 Cell angle : alpha (o) = 94.726931 94.742269 Cell angle : beta (o) = 94.731573 94.745289 Cell angle : gamma (o) = 94.720939 94.736247 Cell volume : (A**3) = 776.500089 774.696715 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364519 1.354523 Potential energy (eV) = -1540.686083 -1539.928102 Total energy (eV) = -1539.321564 -1538.573580 Temperature (K) = 301.610889 299.401258 C/S temperature (K) = 0.837286 0.625550 Pressure (GPa) = 1.585741 1.737331 Cell parameter : a (A) = 9.226013 9.218109 Cell parameter : b (A) = 9.225258 9.217632 Cell parameter : c (A) = 9.226915 9.218890 Cell angle : alpha (o) = 94.728573 94.741548 Cell angle : beta (o) = 94.731530 94.744565 Cell angle : gamma (o) = 94.722661 94.735532 Cell volume : (A**3) = 776.837039 774.809364 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359119 1.354752 Potential energy (eV) = -1541.437142 -1540.003554 Total energy (eV) = -1540.078024 -1538.648802 Temperature (K) = 300.417142 299.452052 C/S temperature (K) = 0.779554 0.633250 Pressure (GPa) = 0.477809 1.673942 Cell parameter : a (A) = 9.226828 9.218545 Cell parameter : b (A) = 9.226027 9.218052 Cell parameter : c (A) = 9.227579 9.219325 Cell angle : alpha (o) = 94.727587 94.740850 Cell angle : beta (o) = 94.728262 94.743750 Cell angle : gamma (o) = 94.722801 94.734895 Cell volume : (A**3) = 777.031444 774.920468 ** Time : 0.10500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349442 1.354500 Potential energy (eV) = -1541.442488 -1540.072075 Total energy (eV) = -1540.093046 -1538.717575 Temperature (K) = 298.278173 299.396153 C/S temperature (K) = 0.532545 0.628455 Pressure (GPa) = -0.448956 1.572862 Cell parameter : a (A) = 9.226788 9.218937 Cell parameter : b (A) = 9.226057 9.218433 Cell parameter : c (A) = 9.227380 9.219708 Cell angle : alpha (o) = 94.724020 94.740049 Cell angle : beta (o) = 94.723194 94.742771 Cell angle : gamma (o) = 94.721101 94.734238 Cell volume : (A**3) = 777.026507 775.020755 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345675 1.354098 Potential energy (eV) = -1540.934423 -1540.111272 Total energy (eV) = -1539.588749 -1538.757174 Temperature (K) = 297.445523 299.307488 C/S temperature (K) = 0.511674 0.623147 Pressure (GPa) = -0.530479 1.477456 Cell parameter : a (A) = 9.226322 9.219273 Cell parameter : b (A) = 9.225715 9.218764 Cell parameter : c (A) = 9.226867 9.220034 Cell angle : alpha (o) = 94.721176 94.739191 Cell angle : beta (o) = 94.721300 94.741795 Cell angle : gamma (o) = 94.719735 94.733579 Cell volume : (A**3) = 776.922795 775.107212 ** Time : 0.11500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344868 1.353697 Potential energy (eV) = -1540.058765 -1540.108990 Total energy (eV) = -1538.713897 -1538.755292 Temperature (K) = 297.267256 299.218783 C/S temperature (K) = 0.693172 0.626191 Pressure (GPa) = 0.011017 1.413789 Cell parameter : a (A) = 9.226137 9.219571 Cell parameter : b (A) = 9.225455 9.219055 Cell parameter : c (A) = 9.226877 9.220331 Cell angle : alpha (o) = 94.723549 94.738511 Cell angle : beta (o) = 94.727732 94.741184 Cell angle : gamma (o) = 94.722017 94.733076 Cell volume : (A**3) = 776.872543 775.183965 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360515 1.353981 Potential energy (eV) = -1539.828779 -1540.097314 Total energy (eV) = -1538.468263 -1538.743333 Temperature (K) = 300.725837 299.281576 C/S temperature (K) = 0.716168 0.629940 Pressure (GPa) = 0.119523 1.359820 Cell parameter : a (A) = 9.226409 9.219856 Cell parameter : b (A) = 9.225389 9.219319 Cell parameter : c (A) = 9.227538 9.220631 Cell angle : alpha (o) = 94.735667 94.738392 Cell angle : beta (o) = 94.745363 94.741358 Cell angle : gamma (o) = 94.732296 94.733044 Cell volume : (A**3) = 776.896198 775.255308 ** Time : 0.12500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364939 1.354419 Potential energy (eV) = -1540.810133 -1540.125827 Total energy (eV) = -1539.445194 -1538.771407 Temperature (K) = 301.703688 299.378461 C/S temperature (K) = 0.818312 0.637475 Pressure (GPa) = -0.142019 1.299752 Cell parameter : a (A) = 9.226642 9.220128 Cell parameter : b (A) = 9.225344 9.219560 Cell parameter : c (A) = 9.228157 9.220932 Cell angle : alpha (o) = 94.754914 94.739053 Cell angle : beta (o) = 94.767604 94.742408 Cell angle : gamma (o) = 94.748536 94.733664 Cell volume : (A**3) = 776.892675 775.320803 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356586 1.354503 Potential energy (eV) = -1541.357799 -1540.173210 Total energy (eV) = -1540.001213 -1538.818708 Temperature (K) = 299.857261 299.396876 C/S temperature (K) = 0.837950 0.645186 Pressure (GPa) = -0.122202 1.245108 Cell parameter : a (A) = 9.226678 9.220380 Cell parameter : b (A) = 9.225387 9.219784 Cell parameter : c (A) = 9.228397 9.221220 Cell angle : alpha (o) = 94.771322 94.740294 Cell angle : beta (o) = 94.782796 94.743961 Cell angle : gamma (o) = 94.761861 94.734748 Cell volume : (A**3) = 776.863680 775.380144 ** Time : 0.13500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350505 1.354355 Potential energy (eV) = -1541.108214 -1540.207840 Total energy (eV) = -1539.757710 -1538.853485 Temperature (K) = 298.513116 299.364144 C/S temperature (K) = 0.783227 0.650298 Pressure (GPa) = 0.117736 1.203358 Cell parameter : a (A) = 9.226679 9.220613 Cell parameter : b (A) = 9.225595 9.219999 Cell parameter : c (A) = 9.228345 9.221483 Cell angle : alpha (o) = 94.777631 94.741677 Cell angle : beta (o) = 94.785660 94.745506 Cell angle : gamma (o) = 94.765322 94.735880 Cell volume : (A**3) = 776.861137 775.434996 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357203 1.354456 Potential energy (eV) = -1540.918482 -1540.233220 Total energy (eV) = -1539.561279 -1538.878764 Temperature (K) = 299.993728 299.386630 C/S temperature (K) = 0.769693 0.654562 Pressure (GPa) = 0.371583 1.173585 Cell parameter : a (A) = 9.226696 9.220830 Cell parameter : b (A) = 9.225855 9.220208 Cell parameter : c (A) = 9.228220 9.221724 Cell angle : alpha (o) = 94.770662 94.742712 Cell angle : beta (o) = 94.776039 94.746596 Cell angle : gamma (o) = 94.756398 94.736613 Cell volume : (A**3) = 776.905730 775.487522 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357397 1.354558 Potential energy (eV) = -1541.270702 -1540.268995 Total energy (eV) = -1539.913305 -1538.914438 Temperature (K) = 300.036646 299.409044 C/S temperature (K) = 0.833052 0.660717 Pressure (GPa) = 0.650265 1.155406 Cell parameter : a (A) = 9.226794 9.221036 Cell parameter : b (A) = 9.226069 9.220411 Cell parameter : c (A) = 9.228336 9.221952 Cell angle : alpha (o) = 94.755737 94.743162 Cell angle : beta (o) = 94.760736 94.747084 Cell angle : gamma (o) = 94.741857 94.736794 Cell volume : (A**3) = 776.997330 775.539584 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349899 1.354403 Potential energy (eV) = -1541.058518 -1540.295313 Total energy (eV) = -1539.708619 -1538.940910 Temperature (K) = 298.379189 299.374715 C/S temperature (K) = 0.818045 0.665962 Pressure (GPa) = 0.785010 1.142862 Cell parameter : a (A) = 9.227179 9.221241 Cell parameter : b (A) = 9.226377 9.220609 Cell parameter : c (A) = 9.228830 9.222181 Cell angle : alpha (o) = 94.744272 94.743199 Cell angle : beta (o) = 94.750968 94.747213 Cell angle : gamma (o) = 94.733226 94.736675 Cell volume : (A**3) = 777.134341 775.592743 ** Time : 0.15500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352417 1.354338 Potential energy (eV) = -1540.593734 -1540.304939 Total energy (eV) = -1539.241317 -1538.950601 Temperature (K) = 298.935810 299.360557 C/S temperature (K) = 0.738392 0.668298 Pressure (GPa) = 0.200538 1.112316 Cell parameter : a (A) = 9.227675 9.221448 Cell parameter : b (A) = 9.226730 9.220807 Cell parameter : c (A) = 9.229266 9.222410 Cell angle : alpha (o) = 94.742733 94.743184 Cell angle : beta (o) = 94.752479 94.747383 Cell angle : gamma (o) = 94.736281 94.736662 Cell volume : (A**3) = 777.238739 775.645840 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360881 1.354543 Potential energy (eV) = -1540.939173 -1540.324759 Total energy (eV) = -1539.578292 -1538.970216 Temperature (K) = 300.806636 299.405747 C/S temperature (K) = 0.705897 0.669473 Pressure (GPa) = -0.899664 1.049528 Cell parameter : a (A) = 9.227691 9.221643 Cell parameter : b (A) = 9.226770 9.220993 Cell parameter : c (A) = 9.228864 9.222612 Cell angle : alpha (o) = 94.749197 94.743372 Cell angle : beta (o) = 94.760806 94.747802 Cell angle : gamma (o) = 94.748071 94.737019 Cell volume : (A**3) = 777.176733 775.693680 ** Time : 0.16500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355370 1.354568 Potential energy (eV) = -1541.369788 -1540.356427 Total energy (eV) = -1540.014418 -1539.001859 Temperature (K) = 299.588470 299.411284 C/S temperature (K) = 0.800757 0.673451 Pressure (GPa) = -1.616206 0.969058 Cell parameter : a (A) = 9.226985 9.221805 Cell parameter : b (A) = 9.226269 9.221153 Cell parameter : c (A) = 9.227598 9.222763 Cell angle : alpha (o) = 94.755981 94.743754 Cell angle : beta (o) = 94.766616 94.748373 Cell angle : gamma (o) = 94.758602 94.737673 Cell volume : (A**3) = 776.939795 775.731441 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345663 1.354306 Potential energy (eV) = -1540.904402 -1540.372544 Total energy (eV) = -1539.558739 -1539.018238 Temperature (K) = 297.443031 299.353394 C/S temperature (K) = 0.702431 0.674304 Pressure (GPa) = -1.745708 0.889593 Cell parameter : a (A) = 9.225782 9.221922 Cell parameter : b (A) = 9.225259 9.221274 Cell parameter : c (A) = 9.226093 9.222861 Cell angle : alpha (o) = 94.757062 94.744145 Cell angle : beta (o) = 94.765035 94.748863 Cell angle : gamma (o) = 94.760445 94.738343 Cell volume : (A**3) = 776.625033 775.757723 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354363 1.354308 Potential energy (eV) = -1540.388096 -1540.372988 Total energy (eV) = -1539.033733 -1539.018680 Temperature (K) = 299.365914 299.353752 C/S temperature (K) = 0.605034 0.672324 Pressure (GPa) = -1.271526 0.828164 Cell parameter : a (A) = 9.224483 9.221995 Cell parameter : b (A) = 9.223961 9.221351 Cell parameter : c (A) = 9.224988 9.222921 Cell angle : alpha (o) = 94.751368 94.744351 Cell angle : beta (o) = 94.756653 94.749085 Cell angle : gamma (o) = 94.752732 94.738754 Cell volume : (A**3) = 776.340528 775.774375 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363717 1.354569 Potential energy (eV) = -1541.050072 -1540.391796 Total energy (eV) = -1539.686356 -1539.037227 Temperature (K) = 301.433523 299.411524 C/S temperature (K) = 0.800505 0.675885 Pressure (GPa) = -0.409826 0.793937 Cell parameter : a (A) = 9.223582 9.222039 Cell parameter : b (A) = 9.222854 9.221392 Cell parameter : c (A) = 9.224758 9.222972 Cell angle : alpha (o) = 94.744542 94.744357 Cell angle : beta (o) = 94.748938 94.749081 Cell angle : gamma (o) = 94.741365 94.738826 Cell volume : (A**3) = 776.184221 775.785759 ** Time : 0.18500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356564 1.354623 Potential energy (eV) = -1541.520843 -1540.422311 Total energy (eV) = -1540.164279 -1539.067688 Temperature (K) = 299.852460 299.423441 C/S temperature (K) = 0.897078 0.681863 Pressure (GPa) = 0.391784 0.783069 Cell parameter : a (A) = 9.223346 9.222075 Cell parameter : b (A) = 9.222446 9.221421 Cell parameter : c (A) = 9.225258 9.223034 Cell angle : alpha (o) = 94.742763 94.744314 Cell angle : beta (o) = 94.748765 94.749073 Cell angle : gamma (o) = 94.733853 94.738692 Cell volume : (A**3) = 776.183818 775.796518 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350508 1.354515 Potential energy (eV) = -1541.246770 -1540.444007 Total energy (eV) = -1539.896262 -1539.089492 Temperature (K) = 298.513967 299.399507 C/S temperature (K) = 0.820068 0.685500 Pressure (GPa) = 0.941627 0.787118 Cell parameter : a (A) = 9.223754 9.222119 Cell parameter : b (A) = 9.222915 9.221460 Cell parameter : c (A) = 9.226034 9.223113 Cell angle : alpha (o) = 94.747105 94.744387 Cell angle : beta (o) = 94.755337 94.749237 Cell angle : gamma (o) = 94.734035 94.738569 Cell volume : (A**3) = 776.309098 775.810007 ** Time : 0.19500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353500 1.354489 Potential energy (eV) = -1540.909203 -1540.455935 Total energy (eV) = -1539.555703 -1539.101446 Temperature (K) = 299.175196 299.393756 C/S temperature (K) = 0.722374 0.686446 Pressure (GPa) = 0.993979 0.792239 Cell parameter : a (A) = 9.224544 9.222181 Cell parameter : b (A) = 9.223988 9.221525 Cell parameter : c (A) = 9.226683 9.223205 Cell angle : alpha (o) = 94.754165 94.744638 Cell angle : beta (o) = 94.762362 94.749574 Cell angle : gamma (o) = 94.740477 94.738618 Cell volume : (A**3) = 776.495209 775.827576 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355860 1.354523 Potential energy (eV) = -1540.960106 -1540.468539 Total energy (eV) = -1539.604246 -1539.114016 Temperature (K) = 299.696871 299.401334 C/S temperature (K) = 0.795391 0.689169 Pressure (GPa) = 0.363191 0.781380 Cell parameter : a (A) = 9.225172 9.222256 Cell parameter : b (A) = 9.224863 9.221608 Cell parameter : c (A) = 9.226887 9.223297 Cell angle : alpha (o) = 94.756938 94.744945 Cell angle : beta (o) = 94.762819 94.749905 Cell angle : gamma (o) = 94.745695 94.738795 Cell volume : (A**3) = 776.628427 775.847597 ** Time : 0.20500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351522 1.354450 Potential energy (eV) = -1540.828905 -1540.477329 Total energy (eV) = -1539.477384 -1539.122879 Temperature (K) = 298.737948 299.385153 C/S temperature (K) = 0.728037 0.690117 Pressure (GPa) = -0.504802 0.750022 Cell parameter : a (A) = 9.225150 9.222326 Cell parameter : b (A) = 9.224826 9.221687 Cell parameter : c (A) = 9.226591 9.223377 Cell angle : alpha (o) = 94.751987 94.745117 Cell angle : beta (o) = 94.755916 94.750052 Cell angle : gamma (o) = 94.743729 94.738916 Cell volume : (A**3) = 776.615642 775.866330 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356502 1.354499 Potential energy (eV) = -1540.726136 -1540.483253 Total energy (eV) = -1539.369634 -1539.128754 Temperature (K) = 299.838824 299.395955 C/S temperature (K) = 0.663232 0.689477 Pressure (GPa) = -1.044163 0.707443 Cell parameter : a (A) = 9.224484 9.222378 Cell parameter : b (A) = 9.223928 9.221740 Cell parameter : c (A) = 9.226020 9.223440 Cell angle : alpha (o) = 94.743394 94.745076 Cell angle : beta (o) = 94.746511 94.749967 Cell angle : gamma (o) = 94.736018 94.738847 Cell volume : (A**3) = 776.467866 775.880652 ** Time : 0.21500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359463 1.354614 Potential energy (eV) = -1541.186447 -1540.499606 Total energy (eV) = -1539.826984 -1539.144992 Temperature (K) = 300.493299 299.421475 C/S temperature (K) = 0.806282 0.692194 Pressure (GPa) = -1.073648 0.666199 Cell parameter : a (A) = 9.223655 9.222407 Cell parameter : b (A) = 9.222846 9.221766 Cell parameter : c (A) = 9.225310 9.223483 Cell angle : alpha (o) = 94.737816 94.744907 Cell angle : beta (o) = 94.740756 94.749753 Cell angle : gamma (o) = 94.729977 94.738640 Cell volume : (A**3) = 776.268628 775.889675 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354659 1.354615 Potential energy (eV) = -1541.283503 -1540.517422 Total energy (eV) = -1539.928844 -1539.162807 Temperature (K) = 299.431511 299.421703 C/S temperature (K) = 0.908674 0.697114 Pressure (GPa) = -0.810700 0.632780 Cell parameter : a (A) = 9.223119 9.222424 Cell parameter : b (A) = 9.222190 9.221776 Cell parameter : c (A) = 9.224504 9.223507 Cell angle : alpha (o) = 94.738488 94.744761 Cell angle : beta (o) = 94.742156 94.749580 Cell angle : gamma (o) = 94.732790 94.738507 Cell volume : (A**3) = 776.094459 775.894329 ** Time : 0.22500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355056 1.354625 Potential energy (eV) = -1541.136294 -1540.531175 Total energy (eV) = -1539.781238 -1539.176550 Temperature (K) = 299.519169 299.423869 C/S temperature (K) = 0.851702 0.700549 Pressure (GPa) = -0.495905 0.607792 Cell parameter : a (A) = 9.222913 9.222434 Cell parameter : b (A) = 9.222064 9.221782 Cell parameter : c (A) = 9.223759 9.223512 Cell angle : alpha (o) = 94.743588 94.744735 Cell angle : beta (o) = 94.749278 94.749574 Cell angle : gamma (o) = 94.743421 94.738617 Cell volume : (A**3) = 775.975701 775.896137 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353654 1.354604 Potential energy (eV) = -1541.073792 -1540.542971 Total energy (eV) = -1539.720138 -1539.188367 Temperature (K) = 299.209184 299.419202 C/S temperature (K) = 0.792181 0.702541 Pressure (GPa) = -0.289258 0.588344 Cell parameter : a (A) = 9.222806 9.222443 Cell parameter : b (A) = 9.222132 9.221790 Cell parameter : c (A) = 9.223279 9.223507 Cell angle : alpha (o) = 94.748262 94.744812 Cell angle : beta (o) = 94.756235 94.749719 Cell angle : gamma (o) = 94.752415 94.738916 Cell volume : (A**3) = 775.906534 775.896363 ** Time : 0.23500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352618 1.354562 Potential energy (eV) = -1540.830511 -1540.549089 Total energy (eV) = -1539.477893 -1539.194527 Temperature (K) = 298.980320 299.409864 C/S temperature (K) = 0.789861 0.704399 Pressure (GPa) = -0.307669 0.569318 Cell parameter : a (A) = 9.222579 9.222445 Cell parameter : b (A) = 9.221872 9.221791 Cell parameter : c (A) = 9.223163 9.223500 Cell angle : alpha (o) = 94.748521 94.744891 Cell angle : beta (o) = 94.757243 94.749879 Cell angle : gamma (o) = 94.750743 94.739168 Cell volume : (A**3) = 775.856177 775.895508 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356169 1.354595 Potential energy (eV) = -1540.723893 -1540.552730 Total energy (eV) = -1539.367724 -1539.198135 Temperature (K) = 299.765208 299.417267 C/S temperature (K) = 0.852655 0.707487 Pressure (GPa) = -0.451108 0.548109 Cell parameter : a (A) = 9.222085 9.222438 Cell parameter : b (A) = 9.221032 9.221776 Cell parameter : c (A) = 9.223289 9.223495 Cell angle : alpha (o) = 94.743191 94.744855 Cell angle : beta (o) = 94.751064 94.749903 Cell angle : gamma (o) = 94.736710 94.739117 Cell volume : (A**3) = 775.786227 775.893232 ** Time : 0.24500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358022 1.354665 Potential energy (eV) = -1540.868611 -1540.559177 Total energy (eV) = -1539.510589 -1539.204512 Temperature (K) = 300.174651 299.432724 C/S temperature (K) = 0.881506 0.711039 Pressure (GPa) = -0.348397 0.529867 Cell parameter : a (A) = 9.221421 9.222417 Cell parameter : b (A) = 9.220015 9.221740 Cell parameter : c (A) = 9.223490 9.223495 Cell angle : alpha (o) = 94.734342 94.744641 Cell angle : beta (o) = 94.741590 94.749734 Cell angle : gamma (o) = 94.716737 94.738660 Cell volume : (A**3) = 775.708861 775.889469 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358112 1.354734 Potential energy (eV) = -1541.106481 -1540.570123 Total energy (eV) = -1539.748369 -1539.215389 Temperature (K) = 300.194584 299.447961 C/S temperature (K) = 0.859602 0.714010 Pressure (GPa) = -0.181676 0.515666 Cell parameter : a (A) = 9.220895 9.222387 Cell parameter : b (A) = 9.219389 9.221693 Cell parameter : c (A) = 9.223683 9.223499 Cell angle : alpha (o) = 94.727543 94.744299 Cell angle : beta (o) = 94.734876 94.749437 Cell angle : gamma (o) = 94.701702 94.737921 Cell volume : (A**3) = 775.663246 775.884945 ** Time : 0.25500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355921 1.354757 Potential energy (eV) = -1541.248095 -1540.583417 Total energy (eV) = -1539.892173 -1539.228659 Temperature (K) = 299.710455 299.453108 C/S temperature (K) = 0.831115 0.716306 Pressure (GPa) = -0.284699 0.499998 Cell parameter : a (A) = 9.220595 9.222352 Cell parameter : b (A) = 9.219135 9.221642 Cell parameter : c (A) = 9.223724 9.223503 Cell angle : alpha (o) = 94.727001 94.743960 Cell angle : beta (o) = 94.734856 94.749151 Cell angle : gamma (o) = 94.698392 94.737146 Cell volume : (A**3) = 775.624814 775.879844 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355682 1.354775 Potential energy (eV) = -1541.223403 -1540.595724 Total energy (eV) = -1539.867721 -1539.240949 Temperature (K) = 299.657455 299.457038 C/S temperature (K) = 0.910649 0.720044 Pressure (GPa) = -0.464395 0.481496 Cell parameter : a (A) = 9.220419 9.222314 Cell parameter : b (A) = 9.218927 9.221590 Cell parameter : c (A) = 9.223514 9.223504 Cell angle : alpha (o) = 94.731201 94.743714 Cell angle : beta (o) = 94.740227 94.748979 Cell angle : gamma (o) = 94.704425 94.736517 Cell volume : (A**3) = 775.555715 775.873611 ** Time : 0.26500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353877 1.354758 Potential energy (eV) = -1541.082403 -1540.604907 Total energy (eV) = -1539.728526 -1539.250149 Temperature (K) = 299.258536 299.453292 C/S temperature (K) = 0.914430 0.723711 Pressure (GPa) = -0.523451 0.462590 Cell parameter : a (A) = 9.220235 9.222275 Cell parameter : b (A) = 9.218626 9.221534 Cell parameter : c (A) = 9.223169 9.223497 Cell angle : alpha (o) = 94.735304 94.743556 Cell angle : beta (o) = 94.746166 94.748926 Cell angle : gamma (o) = 94.711484 94.736044 Cell volume : (A**3) = 775.464909 775.865899 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355176 1.354766 Potential energy (eV) = -1540.909187 -1540.610541 Total energy (eV) = -1539.554011 -1539.255776 Temperature (K) = 299.545693 299.455003 C/S temperature (K) = 0.783210 0.724813 Pressure (GPa) = -0.615521 0.442684 Cell parameter : a (A) = 9.219941 9.222232 Cell parameter : b (A) = 9.218242 9.221473 Cell parameter : c (A) = 9.222727 9.223483 Cell angle : alpha (o) = 94.736023 94.743416 Cell angle : beta (o) = 94.748650 94.748921 Cell angle : gamma (o) = 94.714418 94.735644 Cell volume : (A**3) = 775.363160 775.856589 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357088 1.354808 Potential energy (eV) = -1541.078082 -1540.619042 Total energy (eV) = -1539.720994 -1539.264234 Temperature (K) = 299.968282 299.464336 C/S temperature (K) = 0.785246 0.725912 Pressure (GPa) = -0.624776 0.423342 Cell parameter : a (A) = 9.219597 9.222184 Cell parameter : b (A) = 9.217847 9.221407 Cell parameter : c (A) = 9.222044 9.223457 Cell angle : alpha (o) = 94.734275 94.743250 Cell angle : beta (o) = 94.747183 94.748889 Cell angle : gamma (o) = 94.716108 94.735289 Cell volume : (A**3) = 775.245483 775.845478 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354096 1.354795 Potential energy (eV) = -1541.072612 -1540.627142 Total energy (eV) = -1539.718517 -1539.272346 Temperature (K) = 299.306859 299.461524 C/S temperature (K) = 0.916297 0.729312 Pressure (GPa) = -0.139913 0.413326 Cell parameter : a (A) = 9.219498 9.222136 Cell parameter : b (A) = 9.217750 9.221342 Cell parameter : c (A) = 9.221334 9.223419 Cell angle : alpha (o) = 94.733586 94.743077 Cell angle : beta (o) = 94.744785 94.748816 Cell angle : gamma (o) = 94.720949 94.735033 Cell volume : (A**3) = 775.167143 775.833365 ** Time : 0.28500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354360 1.354788 Potential energy (eV) = -1540.797025 -1540.630122 Total energy (eV) = -1539.442665 -1539.275334 Temperature (K) = 299.365320 299.459836 C/S temperature (K) = 0.912250 0.732521 Pressure (GPa) = 0.596842 0.416523 Cell parameter : a (A) = 9.219902 9.222097 Cell parameter : b (A) = 9.218190 9.221287 Cell parameter : c (A) = 9.221145 9.223379 Cell angle : alpha (o) = 94.736421 94.742961 Cell angle : beta (o) = 94.745379 94.748756 Cell angle : gamma (o) = 94.728399 94.734916 Cell volume : (A**3) = 775.208839 775.822409 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358481 1.354851 Potential energy (eV) = -1540.877694 -1540.634391 Total energy (eV) = -1539.519213 -1539.279539 Temperature (K) = 300.276158 299.473910 C/S temperature (K) = 0.818833 0.734009 Pressure (GPa) = 0.863801 0.424160 Cell parameter : a (A) = 9.220625 9.222072 Cell parameter : b (A) = 9.218907 9.221246 Cell parameter : c (A) = 9.221658 9.223349 Cell angle : alpha (o) = 94.742127 94.742946 Cell angle : beta (o) = 94.750758 94.748790 Cell angle : gamma (o) = 94.734544 94.734910 Cell volume : (A**3) = 775.351783 775.814294 ** Time : 0.29500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359907 1.354937 Potential energy (eV) = -1541.282501 -1540.645375 Total energy (eV) = -1539.922594 -1539.290438 Temperature (K) = 300.591398 299.492851 C/S temperature (K) = 0.847984 0.735941 Pressure (GPa) = 0.501541 0.425401 Cell parameter : a (A) = 9.221128 9.222056 Cell parameter : b (A) = 9.219347 9.221214 Cell parameter : c (A) = 9.222470 9.223335 Cell angle : alpha (o) = 94.747119 94.743017 Cell angle : beta (o) = 94.758048 94.748947 Cell angle : gamma (o) = 94.735666 94.734923 Cell volume : (A**3) = 775.482846 775.808677 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354538 1.354930 Potential energy (eV) = -1541.453204 -1540.658839 Total energy (eV) = -1540.098666 -1539.303909 Temperature (K) = 299.404725 299.491382 C/S temperature (K) = 0.932810 0.739222 Pressure (GPa) = -0.022139 0.417918 Cell parameter : a (A) = 9.221083 9.222039 Cell parameter : b (A) = 9.219302 9.221182 Cell parameter : c (A) = 9.223066 9.223330 Cell angle : alpha (o) = 94.747818 94.743097 Cell angle : beta (o) = 94.762041 94.749165 Cell angle : gamma (o) = 94.730421 94.734848 Cell volume : (A**3) = 775.526103 775.803967 ** Time : 0.30500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348813 1.354830 Potential energy (eV) = -1540.916087 -1540.663056 Total energy (eV) = -1539.567274 -1539.308226 Temperature (K) = 298.139118 299.469214 C/S temperature (K) = 0.885518 0.741620 Pressure (GPa) = -0.426924 0.404090 Cell parameter : a (A) = 9.220621 9.222016 Cell parameter : b (A) = 9.218975 9.221146 Cell parameter : c (A) = 9.223125 9.223327 Cell angle : alpha (o) = 94.743349 94.743101 Cell angle : beta (o) = 94.759309 94.749332 Cell angle : gamma (o) = 94.721336 94.734626 Cell volume : (A**3) = 775.484696 775.798733 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355663 1.354843 Potential energy (eV) = -1540.529989 -1540.660910 Total energy (eV) = -1539.174326 -1539.306067 Temperature (K) = 299.653257 299.472182 C/S temperature (K) = 0.773187 0.742130 Pressure (GPa) = -0.853890 0.383859 Cell parameter : a (A) = 9.220033 9.221984 Cell parameter : b (A) = 9.218540 9.221103 Cell parameter : c (A) = 9.222474 9.223313 Cell angle : alpha (o) = 94.737146 94.743005 Cell angle : beta (o) = 94.751002 94.749359 Cell angle : gamma (o) = 94.714426 94.734300 Cell volume : (A**3) = 775.370373 775.791824 ** Time : 0.31500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360740 1.354937 Potential energy (eV) = -1540.918312 -1540.664996 Total energy (eV) = -1539.557572 -1539.310059 Temperature (K) = 300.775557 299.492871 C/S temperature (K) = 0.806391 0.743150 Pressure (GPa) = -1.180593 0.359118 Cell parameter : a (A) = 9.219376 9.221943 Cell parameter : b (A) = 9.217961 9.221054 Cell parameter : c (A) = 9.221311 9.223281 Cell angle : alpha (o) = 94.734491 94.742870 Cell angle : beta (o) = 94.743771 94.749270 Cell angle : gamma (o) = 94.713812 94.733975 Cell volume : (A**3) = 775.181612 775.782138 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358108 1.354987 Potential energy (eV) = -1541.328680 -1540.675366 Total energy (eV) = -1539.970572 -1539.320379 Temperature (K) = 300.193684 299.503821 C/S temperature (K) = 0.907588 0.745719 Pressure (GPa) = -1.091676 0.336547 Cell parameter : a (A) = 9.218667 9.221892 Cell parameter : b (A) = 9.217261 9.220994 Cell parameter : c (A) = 9.220255 9.223234 Cell angle : alpha (o) = 94.736492 94.742770 Cell angle : beta (o) = 94.743002 94.749172 Cell angle : gamma (o) = 94.717203 94.733713 Cell volume : (A**3) = 774.968670 775.769428 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352773 1.354953 Potential energy (eV) = -1541.215361 -1540.683674 Total energy (eV) = -1539.862588 -1539.328721 Temperature (K) = 299.014632 299.496295 C/S temperature (K) = 0.918918 0.748384 Pressure (GPa) = -0.665934 0.321194 Cell parameter : a (A) = 9.218108 9.221833 Cell parameter : b (A) = 9.216667 9.220928 Cell parameter : c (A) = 9.219656 9.223179 Cell angle : alpha (o) = 94.740372 94.742733 Cell angle : beta (o) = 94.747354 94.749144 Cell angle : gamma (o) = 94.721663 94.733528 Cell volume : (A**3) = 774.805859 775.754604 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354197 1.354941 Potential energy (eV) = -1540.892703 -1540.686841 Total energy (eV) = -1539.538506 -1539.331900 Temperature (K) = 299.329201 299.493763 C/S temperature (K) = 0.864212 0.750139 Pressure (GPa) = -0.310426 0.311658 Cell parameter : a (A) = 9.217825 9.221773 Cell parameter : b (A) = 9.216399 9.220859 Cell parameter : c (A) = 9.219375 9.223121 Cell angle : alpha (o) = 94.742463 94.742729 Cell angle : beta (o) = 94.752145 94.749189 Cell angle : gamma (o) = 94.726469 94.733421 Cell volume : (A**3) = 774.721520 775.738951 ** Time : 0.33500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357001 1.354972 Potential energy (eV) = -1540.924894 -1540.690394 Total energy (eV) = -1539.567893 -1539.335422 Temperature (K) = 299.949129 299.500560 C/S temperature (K) = 0.835426 0.751411 Pressure (GPa) = -0.275738 0.302911 Cell parameter : a (A) = 9.217626 9.221711 Cell parameter : b (A) = 9.216409 9.220793 Cell parameter : c (A) = 9.218986 9.223060 Cell angle : alpha (o) = 94.739767 94.742685 Cell angle : beta (o) = 94.752517 94.749239 Cell angle : gamma (o) = 94.730241 94.733373 Cell volume : (A**3) = 774.671126 775.723013 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357978 1.355016 Potential energy (eV) = -1541.085120 -1540.696199 Total energy (eV) = -1539.727142 -1539.341182 Temperature (K) = 300.165121 299.510333 C/S temperature (K) = 0.894017 0.753509 Pressure (GPa) = -0.158976 0.296136 Cell parameter : a (A) = 9.217402 9.221647 Cell parameter : b (A) = 9.216574 9.220731 Cell parameter : c (A) = 9.218370 9.222991 Cell angle : alpha (o) = 94.733173 94.742545 Cell angle : beta (o) = 94.747497 94.749213 Cell angle : gamma (o) = 94.731558 94.733347 Cell volume : (A**3) = 774.627069 775.706896 ** Time : 0.34500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357069 1.355046 Potential energy (eV) = -1541.235561 -1540.704015 Total energy (eV) = -1539.878492 -1539.348970 Temperature (K) = 299.964175 299.516910 C/S temperature (K) = 0.952044 0.756386 Pressure (GPa) = 0.209959 0.294886 Cell parameter : a (A) = 9.217403 9.221586 Cell parameter : b (A) = 9.216917 9.220675 Cell parameter : c (A) = 9.217858 9.222916 Cell angle : alpha (o) = 94.727598 94.742329 Cell angle : beta (o) = 94.740596 94.749089 Cell angle : gamma (o) = 94.731184 94.733315 Cell volume : (A**3) = 774.628895 775.691273 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354070 1.355032 Potential energy (eV) = -1541.111970 -1540.709843 Total energy (eV) = -1539.757900 -1539.354811 Temperature (K) = 299.301307 299.513830 C/S temperature (K) = 0.934783 0.758934 Pressure (GPa) = 0.506800 0.297888 Cell parameter : a (A) = 9.217746 9.221531 Cell parameter : b (A) = 9.217376 9.220628 Cell parameter : c (A) = 9.217791 9.222843 Cell angle : alpha (o) = 94.726709 94.742105 Cell angle : beta (o) = 94.736529 94.748909 Cell angle : gamma (o) = 94.730773 94.733279 Cell volume : (A**3) = 774.697297 775.677073 ** Time : 0.35500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355087 1.355033 Potential energy (eV) = -1540.937294 -1540.713047 Total energy (eV) = -1539.582207 -1539.358014 Temperature (K) = 299.525951 299.514001 C/S temperature (K) = 0.864592 0.760423 Pressure (GPa) = 0.429691 0.299710 Cell parameter : a (A) = 9.218163 9.221484 Cell parameter : b (A) = 9.217716 9.220587 Cell parameter : c (A) = 9.218167 9.222777 Cell angle : alpha (o) = 94.729917 94.741934 Cell angle : beta (o) = 94.736974 94.748741 Cell angle : gamma (o) = 94.730571 94.733241 Cell volume : (A**3) = 774.788158 775.664554 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355980 1.355046 Potential energy (eV) = -1540.910318 -1540.715787 Total energy (eV) = -1539.554338 -1539.360741 Temperature (K) = 299.723496 299.516910 C/S temperature (K) = 0.891079 0.762237 Pressure (GPa) = 0.119391 0.297186 Cell parameter : a (A) = 9.218297 9.221439 Cell parameter : b (A) = 9.217782 9.220548 Cell parameter : c (A) = 9.218688 9.222720 Cell angle : alpha (o) = 94.734645 94.741833 Cell angle : beta (o) = 94.740518 94.748627 Cell angle : gamma (o) = 94.729926 94.733195 Cell volume : (A**3) = 774.839441 775.653094 ** Time : 0.36500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357826 1.355084 Potential energy (eV) = -1540.957275 -1540.719095 Total energy (eV) = -1539.599448 -1539.364011 Temperature (K) = 300.131523 299.525330 C/S temperature (K) = 0.942438 0.764706 Pressure (GPa) = -0.230347 0.289962 Cell parameter : a (A) = 9.218066 9.221393 Cell parameter : b (A) = 9.217698 9.220509 Cell parameter : c (A) = 9.218999 9.222669 Cell angle : alpha (o) = 94.738047 94.741781 Cell angle : beta (o) = 94.744889 94.748576 Cell angle : gamma (o) = 94.728878 94.733136 Cell volume : (A**3) = 774.830772 775.641829 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357256 1.355113 Potential energy (eV) = -1541.107416 -1540.724342 Total energy (eV) = -1539.750160 -1539.369229 Temperature (K) = 300.005447 299.531818 C/S temperature (K) = 0.886477 0.766351 Pressure (GPa) = -0.594469 0.278038 Cell parameter : a (A) = 9.217542 9.221341 Cell parameter : b (A) = 9.217494 9.220469 Cell parameter : c (A) = 9.218849 9.222618 Cell angle : alpha (o) = 94.737861 94.741728 Cell angle : beta (o) = 94.747637 94.748563 Cell angle : gamma (o) = 94.727615 94.733061 Cell volume : (A**3) = 774.755424 775.629851 ** Time : 0.37500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356364 1.355130 Potential energy (eV) = -1541.178697 -1540.730400 Total energy (eV) = -1539.822333 -1539.375270 Temperature (K) = 299.808337 299.535505 C/S temperature (K) = 0.880366 0.767872 Pressure (GPa) = -0.700158 0.265040 Cell parameter : a (A) = 9.216886 9.221282 Cell parameter : b (A) = 9.217079 9.220423 Cell parameter : c (A) = 9.218387 9.222561 Cell angle : alpha (o) = 94.735335 94.741642 Cell angle : beta (o) = 94.747818 94.748553 Cell angle : gamma (o) = 94.725587 94.732961 Cell volume : (A**3) = 774.631904 775.616545 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354851 1.355126 Potential energy (eV) = -1541.140975 -1540.735803 Total energy (eV) = -1539.786123 -1539.380676 Temperature (K) = 299.473902 299.534694 C/S temperature (K) = 0.921131 0.769888 Pressure (GPa) = -0.359269 0.256860 Cell parameter : a (A) = 9.216425 9.221218 Cell parameter : b (A) = 9.216621 9.220373 Cell parameter : c (A) = 9.218023 9.222502 Cell angle : alpha (o) = 94.734007 94.741542 Cell angle : beta (o) = 94.746703 94.748529 Cell angle : gamma (o) = 94.723728 94.732840 Cell volume : (A**3) = 774.529404 775.602240 ** Time : 0.38500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354546 1.355119 Potential energy (eV) = -1540.921723 -1540.738217 Total energy (eV) = -1539.567178 -1539.383099 Temperature (K) = 299.406340 299.533027 C/S temperature (K) = 0.925409 0.771908 Pressure (GPa) = 0.115035 0.255024 Cell parameter : a (A) = 9.216426 9.221156 Cell parameter : b (A) = 9.216463 9.220322 Cell parameter : c (A) = 9.217950 9.222442 Cell angle : alpha (o) = 94.735184 94.741459 Cell angle : beta (o) = 94.745308 94.748487 Cell angle : gamma (o) = 94.724845 94.732736 Cell volume : (A**3) = 774.508893 775.588041 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358438 1.355161 Potential energy (eV) = -1540.977055 -1540.741279 Total energy (eV) = -1539.618617 -1539.386118 Temperature (K) = 300.266736 299.542434 C/S temperature (K) = 0.854939 0.772972 Pressure (GPa) = 0.186310 0.254132 Cell parameter : a (A) = 9.216719 9.221099 Cell parameter : b (A) = 9.216632 9.220275 Cell parameter : c (A) = 9.217963 9.222385 Cell angle : alpha (o) = 94.737276 94.741406 Cell angle : beta (o) = 94.742975 94.748416 Cell angle : gamma (o) = 94.729225 94.732691 Cell volume : (A**3) = 774.543766 775.574653 ** Time : 0.39500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356589 1.355179 Potential energy (eV) = -1541.192758 -1540.746994 Total energy (eV) = -1539.836168 -1539.391815 Temperature (K) = 299.858104 299.546430 C/S temperature (K) = 0.869037 0.774188 Pressure (GPa) = -0.049137 0.250289 Cell parameter : a (A) = 9.216904 9.221046 Cell parameter : b (A) = 9.216812 9.220231 Cell parameter : c (A) = 9.217764 9.222327 Cell angle : alpha (o) = 94.737635 94.741358 Cell angle : beta (o) = 94.739050 94.748298 Cell angle : gamma (o) = 94.732992 94.732695 Cell volume : (A**3) = 774.557502 775.561777 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354676 1.355173 Potential energy (eV) = -1541.124431 -1540.751712 Total energy (eV) = -1539.769755 -1539.396539 Temperature (K) = 299.435105 299.545038 C/S temperature (K) = 0.897756 0.775733 Pressure (GPa) = -0.227456 0.244325 Cell parameter : a (A) = 9.216897 9.220994 Cell parameter : b (A) = 9.216834 9.220189 Cell parameter : c (A) = 9.217331 9.222264 Cell angle : alpha (o) = 94.734436 94.741272 Cell angle : beta (o) = 94.734426 94.748124 Cell angle : gamma (o) = 94.733693 94.732707 Cell volume : (A**3) = 774.531086 775.548894 ** Time : 0.40500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354721 1.355168 Potential energy (eV) = -1540.970501 -1540.754413 Total energy (eV) = -1539.615780 -1539.399246 Temperature (K) = 299.445085 299.543804 C/S temperature (K) = 0.902897 0.777303 Pressure (GPa) = -0.342774 0.237093 Cell parameter : a (A) = 9.216756 9.220941 Cell parameter : b (A) = 9.216657 9.220145 Cell parameter : c (A) = 9.216861 9.222197 Cell angle : alpha (o) = 94.727927 94.741107 Cell angle : beta (o) = 94.730778 94.747910 Cell angle : gamma (o) = 94.732067 94.732699 Cell volume : (A**3) = 774.479394 775.535690 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357230 1.355193 Potential energy (eV) = -1540.926197 -1540.756508 Total energy (eV) = -1539.568967 -1539.401316 Temperature (K) = 299.999680 299.549364 C/S temperature (K) = 0.888495 0.778659 Pressure (GPa) = -0.456148 0.228661 Cell parameter : a (A) = 9.216433 9.220886 Cell parameter : b (A) = 9.216222 9.220097 Cell parameter : c (A) = 9.216589 9.222129 Cell angle : alpha (o) = 94.721399 94.740866 Cell angle : beta (o) = 94.729225 94.747682 Cell angle : gamma (o) = 94.728616 94.732650 Cell volume : (A**3) = 774.407037 775.521926 ** Time : 0.41500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359005 1.355239 Potential energy (eV) = -1541.180260 -1540.761614 Total energy (eV) = -1539.821255 -1539.406375 Temperature (K) = 300.392102 299.559517 C/S temperature (K) = 0.909400 0.780234 Pressure (GPa) = -0.472965 0.220233 Cell parameter : a (A) = 9.215930 9.220827 Cell parameter : b (A) = 9.215630 9.220044 Cell parameter : c (A) = 9.216566 9.222062 Cell angle : alpha (o) = 94.719371 94.740607 Cell angle : beta (o) = 94.729908 94.747468 Cell angle : gamma (o) = 94.724441 94.732551 Cell volume : (A**3) = 774.319879 775.507443 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354597 1.355231 Potential energy (eV) = -1541.227123 -1540.767155 Total energy (eV) = -1539.872526 -1539.411924 Temperature (K) = 299.417736 299.557829 C/S temperature (K) = 0.947289 0.782223 Pressure (GPa) = -0.243330 0.214734 Cell parameter : a (A) = 9.215526 9.220764 Cell parameter : b (A) = 9.215206 9.219986 Cell parameter : c (A) = 9.216631 9.221997 Cell angle : alpha (o) = 94.722956 94.740397 Cell angle : beta (o) = 94.731781 94.747281 Cell angle : gamma (o) = 94.722932 94.732436 Cell volume : (A**3) = 774.250932 775.492485 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354471 1.355222 Potential energy (eV) = -1540.973699 -1540.769585 Total energy (eV) = -1539.619228 -1539.414363 Temperature (K) = 299.389770 299.555852 C/S temperature (K) = 0.915883 0.783795 Pressure (GPa) = 0.084720 0.213208 Cell parameter : a (A) = 9.215482 9.220701 Cell parameter : b (A) = 9.215173 9.219929 Cell parameter : c (A) = 9.216705 9.221935 Cell angle : alpha (o) = 94.729822 94.740273 Cell angle : beta (o) = 94.733537 94.747120 Cell angle : gamma (o) = 94.725404 94.732353 Cell volume : (A**3) = 774.237068 775.477715 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356320 1.355235 Potential energy (eV) = -1540.917051 -1540.771300 Total energy (eV) = -1539.560731 -1539.416065 Temperature (K) = 299.798582 299.558674 C/S temperature (K) = 0.898702 0.785131 Pressure (GPa) = 0.210299 0.213166 Cell parameter : a (A) = 9.215686 9.220643 Cell parameter : b (A) = 9.215330 9.219876 Cell parameter : c (A) = 9.216851 9.221876 Cell angle : alpha (o) = 94.736106 94.740224 Cell angle : beta (o) = 94.734748 94.746976 Cell angle : gamma (o) = 94.727892 94.732302 Cell volume : (A**3) = 774.267385 775.463642 ** Time : 0.43500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357166 1.355257 Potential energy (eV) = -1540.968002 -1540.773561 Total energy (eV) = -1539.610836 -1539.418304 Temperature (K) = 299.985555 299.563581 C/S temperature (K) = 0.909398 0.786560 Pressure (GPa) = 0.170094 0.212661 Cell parameter : a (A) = 9.215875 9.220588 Cell parameter : b (A) = 9.215313 9.219823 Cell parameter : c (A) = 9.217136 9.221821 Cell angle : alpha (o) = 94.738498 94.740205 Cell angle : beta (o) = 94.735998 94.746850 Cell angle : gamma (o) = 94.726854 94.732239 Cell volume : (A**3) = 774.302544 775.450296 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356886 1.355275 Potential energy (eV) = -1541.055238 -1540.776762 Total energy (eV) = -1539.698352 -1539.421486 Temperature (K) = 299.923676 299.567673 C/S temperature (K) = 0.931002 0.788201 Pressure (GPa) = 0.180914 0.212293 Cell parameter : a (A) = 9.215991 9.220536 Cell parameter : b (A) = 9.215110 9.219770 Cell parameter : c (A) = 9.217551 9.221773 Cell angle : alpha (o) = 94.737028 94.740169 Cell angle : beta (o) = 94.738293 94.746752 Cell angle : gamma (o) = 94.724119 94.732147 Cell volume : (A**3) = 774.332390 775.437592 ** Time : 0.44500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355612 1.355279 Potential energy (eV) = -1541.007875 -1540.779359 Total energy (eV) = -1539.652263 -1539.424079 Temperature (K) = 299.642160 299.568510 C/S temperature (K) = 0.954575 0.790071 Pressure (GPa) = 0.266238 0.212888 Cell parameter : a (A) = 9.216128 9.220487 Cell parameter : b (A) = 9.214978 9.219716 Cell parameter : c (A) = 9.217995 9.221730 Cell angle : alpha (o) = 94.733964 94.740099 Cell angle : beta (o) = 94.740908 94.746687 Cell angle : gamma (o) = 94.722327 94.732036 Cell volume : (A**3) = 774.372934 775.425630 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357524 1.355304 Potential energy (eV) = -1540.985819 -1540.781653 Total energy (eV) = -1539.628295 -1539.426348 Temperature (K) = 300.064663 299.574023 C/S temperature (K) = 0.941231 0.791750 Pressure (GPa) = 0.199014 0.212721 Cell parameter : a (A) = 9.216305 9.220440 Cell parameter : b (A) = 9.215093 9.219665 Cell parameter : c (A) = 9.218219 9.221691 Cell angle : alpha (o) = 94.731172 94.740000 Cell angle : beta (o) = 94.741278 94.746627 Cell angle : gamma (o) = 94.722613 94.731932 Cell volume : (A**3) = 774.418893 775.414444 ** Time : 0.45500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356705 1.355320 Potential energy (eV) = -1541.089611 -1540.785037 Total energy (eV) = -1539.732906 -1539.429717 Temperature (K) = 299.883695 299.577426 C/S temperature (K) = 0.925115 0.793216 Pressure (GPa) = -0.054328 0.209783 Cell parameter : a (A) = 9.216450 9.220396 Cell parameter : b (A) = 9.215367 9.219617 Cell parameter : c (A) = 9.217972 9.221651 Cell angle : alpha (o) = 94.730070 94.739891 Cell angle : beta (o) = 94.738640 94.746539 Cell angle : gamma (o) = 94.726260 94.731869 Cell volume : (A**3) = 774.433556 775.403665 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356551 1.355333 Potential energy (eV) = -1541.071035 -1540.788146 Total energy (eV) = -1539.714484 -1539.432813 Temperature (K) = 299.849624 299.580384 C/S temperature (K) = 0.945190 0.794868 Pressure (GPa) = -0.310621 0.204135 Cell parameter : a (A) = 9.216529 9.220354 Cell parameter : b (A) = 9.215551 9.219573 Cell parameter : c (A) = 9.217360 9.221604 Cell angle : alpha (o) = 94.730914 94.739793 Cell angle : beta (o) = 94.734785 94.746411 Cell angle : gamma (o) = 94.732473 94.731876 Cell volume : (A**3) = 774.400331 775.392759 ** Time : 0.46500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355631 1.355336 Potential energy (eV) = -1541.061427 -1540.791084 Total energy (eV) = -1539.705796 -1539.435748 Temperature (K) = 299.646197 299.581092 C/S temperature (K) = 0.928463 0.796304 Pressure (GPa) = -0.525613 0.196308 Cell parameter : a (A) = 9.216458 9.220312 Cell parameter : b (A) = 9.215341 9.219528 Cell parameter : c (A) = 9.216758 9.221552 Cell angle : alpha (o) = 94.731862 94.739708 Cell angle : beta (o) = 94.731487 94.746251 Cell angle : gamma (o) = 94.736325 94.731924 Cell volume : (A**3) = 774.324166 775.381269 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356044 1.355344 Potential energy (eV) = -1540.974154 -1540.793032 Total energy (eV) = -1539.618110 -1539.437688 Temperature (K) = 299.737610 299.582757 C/S temperature (K) = 0.890646 0.797308 Pressure (GPa) = -0.640399 0.187434 Cell parameter : a (A) = 9.216142 9.220268 Cell parameter : b (A) = 9.214621 9.219476 Cell parameter : c (A) = 9.216451 9.221498 Cell angle : alpha (o) = 94.731460 94.739620 Cell angle : beta (o) = 94.730146 94.746079 Cell angle : gamma (o) = 94.734001 94.731946 Cell volume : (A**3) = 774.216427 775.368877 ** Time : 0.47500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357931 1.355371 Potential energy (eV) = -1541.087865 -1540.796135 Total energy (eV) = -1539.729935 -1539.440764 Temperature (K) = 300.154556 299.588776 C/S temperature (K) = 0.923960 0.798641 Pressure (GPa) = -0.541634 0.179786 Cell parameter : a (A) = 9.215666 9.220219 Cell parameter : b (A) = 9.213744 9.219415 Cell parameter : c (A) = 9.216419 9.221444 Cell angle : alpha (o) = 94.730582 94.739525 Cell angle : beta (o) = 94.732161 94.745933 Cell angle : gamma (o) = 94.728398 94.731908 Cell volume : (A**3) = 774.105465 775.355578 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355858 1.355376 Potential energy (eV) = -1541.141826 -1540.799736 Total energy (eV) = -1539.785968 -1539.444360 Temperature (K) = 299.696386 299.589897 C/S temperature (K) = 0.940129 0.800115 Pressure (GPa) = -0.221526 0.175622 Cell parameter : a (A) = 9.215265 9.220168 Cell parameter : b (A) = 9.213248 9.219351 Cell parameter : c (A) = 9.216462 9.221392 Cell angle : alpha (o) = 94.730181 94.739427 Cell angle : beta (o) = 94.736393 94.745833 Cell angle : gamma (o) = 94.724750 94.731834 Cell volume : (A**3) = 774.033502 775.341806 ** Time : 0.48500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355700 1.355379 Potential energy (eV) = -1541.029717 -1540.802107 Total energy (eV) = -1539.674018 -1539.446728 Temperature (K) = 299.661423 299.590634 C/S temperature (K) = 0.933983 0.801495 Pressure (GPa) = 0.114924 0.174998 Cell parameter : a (A) = 9.215098 9.220116 Cell parameter : b (A) = 9.213326 9.219289 Cell parameter : c (A) = 9.216490 9.221342 Cell angle : alpha (o) = 94.730261 94.739333 Cell angle : beta (o) = 94.739538 94.745768 Cell angle : gamma (o) = 94.724234 94.731756 Cell volume : (A**3) = 774.025082 775.328232 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357366 1.355400 Potential energy (eV) = -1541.065361 -1540.804793 Total energy (eV) = -1539.707994 -1539.449394 Temperature (K) = 300.029792 299.595116 C/S temperature (K) = 0.911198 0.802614 Pressure (GPa) = 0.245946 0.175714 Cell parameter : a (A) = 9.215159 9.220065 Cell parameter : b (A) = 9.213706 9.219232 Cell parameter : c (A) = 9.216524 9.221293 Cell angle : alpha (o) = 94.731520 94.739253 Cell angle : beta (o) = 94.740255 94.745712 Cell angle : gamma (o) = 94.725552 94.731692 Cell volume : (A**3) = 774.060941 775.315300 ** Time : 0.49500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356510 1.355411 Potential energy (eV) = -1541.133779 -1540.808116 Total energy (eV) = -1539.777269 -1539.452705 Temperature (K) = 299.840468 299.597594 C/S temperature (K) = 0.915922 0.803759 Pressure (GPa) = 0.207540 0.176026 Cell parameter : a (A) = 9.215370 9.220018 Cell parameter : b (A) = 9.213996 9.219179 Cell parameter : c (A) = 9.216584 9.221245 Cell angle : alpha (o) = 94.734112 94.739201 Cell angle : beta (o) = 94.739539 94.745650 Cell angle : gamma (o) = 94.727400 94.731649 Cell volume : (A**3) = 774.103425 775.303059 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356881 1.355426 Potential energy (eV) = -1541.157656 -1540.811612 Total energy (eV) = -1539.800774 -1539.456186 Temperature (K) = 299.922611 299.600844 C/S temperature (K) = 0.933599 0.805057 Pressure (GPa) = 0.110102 0.175360 Cell parameter : a (A) = 9.215589 9.219973 Cell parameter : b (A) = 9.214026 9.219127 Cell parameter : c (A) = 9.216694 9.221199 Cell angle : alpha (o) = 94.736048 94.739170 Cell angle : beta (o) = 94.738127 94.745575 Cell angle : gamma (o) = 94.727612 94.731608 Cell volume : (A**3) = 774.132708 775.291356 ** Time : 0.50500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356519 1.355436 Potential energy (eV) = -1541.181632 -1540.815275 Total energy (eV) = -1539.825113 -1539.459839 Temperature (K) = 299.842569 299.603237 C/S temperature (K) = 0.955782 0.806549 Pressure (GPa) = 0.005930 0.173681 Cell parameter : a (A) = 9.215667 9.219931 Cell parameter : b (A) = 9.213874 9.219075 Cell parameter : c (A) = 9.216813 9.221156 Cell angle : alpha (o) = 94.735416 94.739133 Cell angle : beta (o) = 94.736220 94.745482 Cell angle : gamma (o) = 94.724836 94.731541 Cell volume : (A**3) = 774.142973 775.279985 ** Time : 0.51000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355347 1.355436 Potential energy (eV) = -1541.103281 -1540.818099 Total energy (eV) = -1539.747933 -1539.462663 Temperature (K) = 299.583564 299.603045 C/S temperature (K) = 0.962568 0.808079 Pressure (GPa) = -0.047945 0.171509 Cell parameter : a (A) = 9.215615 9.219888 Cell parameter : b (A) = 9.213801 9.219024 Cell parameter : c (A) = 9.216776 9.221113 Cell angle : alpha (o) = 94.732578 94.739068 Cell angle : beta (o) = 94.734926 94.745379 Cell angle : gamma (o) = 94.721997 94.731448 Cell volume : (A**3) = 774.138082 775.268790 ** Time : 0.51500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355862 1.355440 Potential energy (eV) = -1540.969244 -1540.819566 Total energy (eV) = -1539.613382 -1539.464127 Temperature (K) = 299.697208 299.603959 C/S temperature (K) = 0.969590 0.809647 Pressure (GPa) = -0.026555 0.169588 Cell parameter : a (A) = 9.215586 9.219847 Cell parameter : b (A) = 9.214012 9.218975 Cell parameter : c (A) = 9.216469 9.221068 Cell angle : alpha (o) = 94.728955 94.738970 Cell angle : beta (o) = 94.735049 94.745278 Cell angle : gamma (o) = 94.723299 94.731369 Cell volume : (A**3) = 774.130160 775.257736 ** Time : 0.52000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356785 1.355453 Potential energy (eV) = -1540.937532 -1540.820701 Total energy (eV) = -1539.580747 -1539.465248 Temperature (K) = 299.901430 299.606819 C/S temperature (K) = 0.955842 0.811053 Pressure (GPa) = 0.017235 0.168123 Cell parameter : a (A) = 9.215632 9.219806 Cell parameter : b (A) = 9.214392 9.218931 Cell parameter : c (A) = 9.216075 9.221020 Cell angle : alpha (o) = 94.725983 94.738845 Cell angle : beta (o) = 94.735898 94.745188 Cell angle : gamma (o) = 94.727989 94.731336 Cell volume : (A**3) = 774.129702 775.246889 ** Time : 0.52500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357425 1.355471 Potential energy (eV) = -1540.987350 -1540.822288 Total energy (eV) = -1539.629925 -1539.466816 Temperature (K) = 300.042726 299.610971 C/S temperature (K) = 0.935087 0.812234 Pressure (GPa) = -0.039078 0.166149 Cell parameter : a (A) = 9.215642 9.219766 Cell parameter : b (A) = 9.214645 9.218890 Cell parameter : c (A) = 9.215868 9.220971 Cell angle : alpha (o) = 94.725238 94.738716 Cell angle : beta (o) = 94.736570 94.745106 Cell angle : gamma (o) = 94.731822 94.731341 Cell volume : (A**3) = 774.129865 775.236251 ** Time : 0.53000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357175 1.355487 Potential energy (eV) = -1541.084387 -1540.824760 Total energy (eV) = -1539.727212 -1539.469273 Temperature (K) = 299.987603 299.614524 C/S temperature (K) = 0.936435 0.813406 Pressure (GPa) = -0.187023 0.162822 Cell parameter : a (A) = 9.215546 9.219727 Cell parameter : b (A) = 9.214637 9.218850 Cell parameter : c (A) = 9.215785 9.220922 Cell angle : alpha (o) = 94.727133 94.738606 Cell angle : beta (o) = 94.736674 94.745026 Cell angle : gamma (o) = 94.733340 94.731360 Cell volume : (A**3) = 774.109779 775.225624 ** Time : 0.53500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355828 1.355491 Potential energy (eV) = -1541.081149 -1540.827156 Total energy (eV) = -1539.725321 -1539.471666 Temperature (K) = 299.689776 299.615227 C/S temperature (K) = 0.945714 0.814642 Pressure (GPa) = -0.241970 0.159047 Cell parameter : a (A) = 9.215390 9.219686 Cell parameter : b (A) = 9.214499 9.218809 Cell parameter : c (A) = 9.215618 9.220872 Cell angle : alpha (o) = 94.730226 94.738528 Cell angle : beta (o) = 94.735675 94.744939 Cell angle : gamma (o) = 94.733501 94.731380 Cell volume : (A**3) = 774.068305 775.214808 ** Time : 0.54000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354978 1.355486 Potential energy (eV) = -1540.940385 -1540.828205 Total energy (eV) = -1539.585408 -1539.472719 Temperature (K) = 299.501844 299.614177 C/S temperature (K) = 0.960359 0.815992 Pressure (GPa) = -0.120022 0.156471 Cell parameter : a (A) = 9.215225 9.219645 Cell parameter : b (A) = 9.214410 9.218769 Cell parameter : c (A) = 9.215424 9.220822 Cell angle : alpha (o) = 94.732212 94.738470 Cell angle : beta (o) = 94.733448 94.744833 Cell angle : gamma (o) = 94.731588 94.731382 Cell volume : (A**3) = 774.033300 775.203868 ** Time : 0.54500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356934 1.355499 Potential energy (eV) = -1540.850629 -1540.828411 Total energy (eV) = -1539.493695 -1539.472911 Temperature (K) = 299.934316 299.617114 C/S temperature (K) = 0.953787 0.817256 Pressure (GPa) = 0.016877 0.155192 Cell parameter : a (A) = 9.215068 9.219603 Cell parameter : b (A) = 9.214435 9.218729 Cell parameter : c (A) = 9.215366 9.220772 Cell angle : alpha (o) = 94.731745 94.738408 Cell angle : beta (o) = 94.731729 94.744712 Cell angle : gamma (o) = 94.727362 94.731345 Cell volume : (A**3) = 774.025265 775.193055 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358469 1.355526 Potential energy (eV) = -1540.976270 -1540.829755 Total energy (eV) = -1539.617801 -1539.474229 Temperature (K) = 300.273666 299.623083 C/S temperature (K) = 0.946800 0.818433 Pressure (GPa) = -0.003781 0.153746 Cell parameter : a (A) = 9.214920 9.219560 Cell parameter : b (A) = 9.214501 9.218690 Cell parameter : c (A) = 9.215425 9.220723 Cell angle : alpha (o) = 94.729673 94.738329 Cell angle : beta (o) = 94.732699 94.744603 Cell angle : gamma (o) = 94.723924 94.731277 Cell volume : (A**3) = 774.028863 775.182471 ** Time : 0.55500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357481 1.355544 Potential energy (eV) = -1541.141928 -1540.832567 Total energy (eV) = -1539.784447 -1539.477023 Temperature (K) = 300.055151 299.626975 C/S temperature (K) = 0.954760 0.819662 Pressure (GPa) = -0.093310 0.151522 Cell parameter : a (A) = 9.214754 9.219517 Cell parameter : b (A) = 9.214458 9.218652 Cell parameter : c (A) = 9.215519 9.220676 Cell angle : alpha (o) = 94.727653 94.738232 Cell angle : beta (o) = 94.735611 94.744522 Cell angle : gamma (o) = 94.722665 94.731200 Cell volume : (A**3) = 774.019694 775.171996 ** Time : 0.56000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355522 1.355544 Potential energy (eV) = -1541.098867 -1540.834945 Total energy (eV) = -1539.743345 -1539.479401 Temperature (K) = 299.622202 299.626933 C/S temperature (K) = 0.963049 0.820942 Pressure (GPa) = -0.104387 0.149241 Cell parameter : a (A) = 9.214563 9.219473 Cell parameter : b (A) = 9.214323 9.218614 Cell parameter : c (A) = 9.215599 9.220631 Cell angle : alpha (o) = 94.726114 94.738124 Cell angle : beta (o) = 94.737005 94.744455 Cell angle : gamma (o) = 94.721651 94.731115 Cell volume : (A**3) = 774.000444 775.161536 ** Time : 0.56500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356354 1.355551 Potential energy (eV) = -1541.016132 -1540.836548 Total energy (eV) = -1539.659778 -1539.480998 Temperature (K) = 299.806061 299.628518 C/S temperature (K) = 0.959571 0.822169 Pressure (GPa) = -0.086463 0.147158 Cell parameter : a (A) = 9.214454 9.219428 Cell parameter : b (A) = 9.214310 9.218576 Cell parameter : c (A) = 9.215474 9.220585 Cell angle : alpha (o) = 94.725131 94.738009 Cell angle : beta (o) = 94.734800 94.744370 Cell angle : gamma (o) = 94.721643 94.731031 Cell volume : (A**3) = 773.983563 775.151111 ** Time : 0.57000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357121 1.355565 Potential energy (eV) = -1541.013354 -1540.838099 Total energy (eV) = -1539.656232 -1539.482535 Temperature (K) = 299.975636 299.631563 C/S temperature (K) = 0.961019 0.823387 Pressure (GPa) = -0.105679 0.144943 Cell parameter : a (A) = 9.214496 9.219385 Cell parameter : b (A) = 9.214528 9.218540 Cell parameter : c (A) = 9.214985 9.220536 Cell angle : alpha (o) = 94.725159 94.737896 Cell angle : beta (o) = 94.730043 94.744244 Cell angle : gamma (o) = 94.724805 94.730976 Cell volume : (A**3) = 773.966378 775.140719 ** Time : 0.57500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358382 1.355589 Potential energy (eV) = -1541.125417 -1540.840598 Total energy (eV) = -1539.767035 -1539.485009 Temperature (K) = 300.254366 299.636979 C/S temperature (K) = 0.971840 0.824678 Pressure (GPa) = -0.088432 0.142917 Cell parameter : a (A) = 9.214590 9.219343 Cell parameter : b (A) = 9.214789 9.218507 Cell parameter : c (A) = 9.214408 9.220483 Cell angle : alpha (o) = 94.725880 94.737792 Cell angle : beta (o) = 94.725506 94.744081 Cell angle : gamma (o) = 94.728696 94.730956 Cell volume : (A**3) = 773.947486 775.130343 ** Time : 0.58000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357110 1.355602 Potential energy (eV) = -1541.235010 -1540.843998 Total energy (eV) = -1539.877900 -1539.488396 Temperature (K) = 299.973212 299.639877 C/S temperature (K) = 0.976420 0.825986 Pressure (GPa) = 0.021337 0.141871 Cell parameter : a (A) = 9.214646 9.219303 Cell parameter : b (A) = 9.214869 9.218476 Cell parameter : c (A) = 9.214180 9.220429 Cell angle : alpha (o) = 94.726459 94.737694 Cell angle : beta (o) = 94.724032 94.743908 Cell angle : gamma (o) = 94.729651 94.730945 Cell volume : (A**3) = 773.939777 775.120079 ** Time : 0.58500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355277 1.355599 Potential energy (eV) = -1541.153302 -1540.846641 Total energy (eV) = -1539.798025 -1539.491042 Temperature (K) = 299.567982 299.639263 C/S temperature (K) = 0.968460 0.827203 Pressure (GPa) = 0.170974 0.142116 Cell parameter : a (A) = 9.214726 9.219264 Cell parameter : b (A) = 9.214828 9.218445 Cell parameter : c (A) = 9.214390 9.220377 Cell angle : alpha (o) = 94.726728 94.737601 Cell angle : beta (o) = 94.726955 94.743763 Cell angle : gamma (o) = 94.729236 94.730930 Cell volume : (A**3) = 773.957250 775.110140 ** Time : 0.59000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356522 1.355607 Potential energy (eV) = -1541.058856 -1540.848440 Total energy (eV) = -1539.702334 -1539.492833 Temperature (K) = 299.843187 299.640991 C/S temperature (K) = 0.965034 0.828371 Pressure (GPa) = 0.226158 0.142822 Cell parameter : a (A) = 9.214847 9.219226 Cell parameter : b (A) = 9.214854 9.218415 Cell parameter : c (A) = 9.214781 9.220330 Cell angle : alpha (o) = 94.726532 94.737507 Cell angle : beta (o) = 94.732298 94.743666 Cell angle : gamma (o) = 94.730126 94.730924 Cell volume : (A**3) = 773.995041 775.100690 ** Time : 0.59500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356410 1.355614 Potential energy (eV) = -1541.032290 -1540.849985 Total energy (eV) = -1539.675880 -1539.494371 Temperature (K) = 299.818541 299.642483 C/S temperature (K) = 0.977734 0.829627 Pressure (GPa) = 0.165704 0.143007 Cell parameter : a (A) = 9.214904 9.219190 Cell parameter : b (A) = 9.214997 9.218386 Cell parameter : c (A) = 9.215061 9.220285 Cell angle : alpha (o) = 94.725435 94.737405 Cell angle : beta (o) = 94.735516 94.743598 Cell angle : gamma (o) = 94.730977 94.730924 Cell volume : (A**3) = 774.031713 775.091707 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357597 1.355630 Potential energy (eV) = -1541.045224 -1540.851612 Total energy (eV) = -1539.687627 -1539.495981 Temperature (K) = 300.080810 299.646136 C/S temperature (K) = 0.958167 0.830698 Pressure (GPa) = 0.048995 0.142220 Cell parameter : a (A) = 9.214906 9.219154 Cell parameter : b (A) = 9.215196 9.218359 Cell parameter : c (A) = 9.215063 9.220242 Cell angle : alpha (o) = 94.724400 94.737297 Cell angle : beta (o) = 94.734378 94.743521 Cell angle : gamma (o) = 94.730709 94.730922 Cell volume : (A**3) = 774.051812 775.083042 ** Time : 0.60500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357195 1.355643 Potential energy (eV) = -1541.142845 -1540.854019 Total energy (eV) = -1539.785649 -1539.498375 Temperature (K) = 299.992030 299.648994 C/S temperature (K) = 0.958725 0.831756 Pressure (GPa) = -0.075271 0.140423 Cell parameter : a (A) = 9.214942 9.219119 Cell parameter : b (A) = 9.215327 9.218334 Cell parameter : c (A) = 9.214819 9.220197 Cell angle : alpha (o) = 94.724944 94.737195 Cell angle : beta (o) = 94.730734 94.743415 Cell angle : gamma (o) = 94.730734 94.730921 Cell volume : (A**3) = 774.049104 775.074497 ** Time : 0.61000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355444 1.355642 Potential energy (eV) = -1541.101602 -1540.856048 Total energy (eV) = -1539.746158 -1539.500406 Temperature (K) = 299.605000 299.648634 C/S temperature (K) = 0.950178 0.832727 Pressure (GPa) = -0.135757 0.138163 Cell parameter : a (A) = 9.214962 9.219085 Cell parameter : b (A) = 9.215253 9.218309 Cell parameter : c (A) = 9.214608 9.220151 Cell angle : alpha (o) = 94.726681 94.737109 Cell angle : beta (o) = 94.727647 94.743286 Cell angle : gamma (o) = 94.730420 94.730917 Cell volume : (A**3) = 774.028803 775.065925 ** Time : 0.61500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355811 1.355643 Potential energy (eV) = -1540.982216 -1540.857074 Total energy (eV) = -1539.626405 -1539.501431 Temperature (K) = 299.686042 299.648938 C/S temperature (K) = 0.952550 0.833701 Pressure (GPa) = -0.127494 0.136008 Cell parameter : a (A) = 9.214878 9.219051 Cell parameter : b (A) = 9.214916 9.218281 Cell parameter : c (A) = 9.214703 9.220107 Cell angle : alpha (o) = 94.727958 94.737034 Cell angle : beta (o) = 94.727188 94.743155 Cell angle : gamma (o) = 94.727474 94.730889 Cell volume : (A**3) = 774.004145 775.057293 ** Time : 0.62000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356847 1.355653 Potential energy (eV) = -1540.956462 -1540.857875 Total energy (eV) = -1539.599615 -1539.502222 Temperature (K) = 299.915099 299.651084 C/S temperature (K) = 0.969201 0.834793 Pressure (GPa) = -0.094648 0.134151 Cell parameter : a (A) = 9.214760 9.219017 Cell parameter : b (A) = 9.214486 9.218251 Cell parameter : c (A) = 9.215004 9.220066 Cell angle : alpha (o) = 94.728033 94.736962 Cell angle : beta (o) = 94.730157 94.743050 Cell angle : gamma (o) = 94.723847 94.730832 Cell volume : (A**3) = 773.984035 775.048638 ** Time : 0.62500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357106 1.355664 Potential energy (eV) = -1540.975517 -1540.858816 Total energy (eV) = -1539.618411 -1539.503152 Temperature (K) = 299.972183 299.653653 C/S temperature (K) = 0.959437 0.835791 Pressure (GPa) = -0.101709 0.132267 Cell parameter : a (A) = 9.214721 9.218982 Cell parameter : b (A) = 9.214257 9.218219 Cell parameter : c (A) = 9.215116 9.220026 Cell angle : alpha (o) = 94.726798 94.736880 Cell angle : beta (o) = 94.734606 94.742983 Cell angle : gamma (o) = 94.723801 94.730776 Cell volume : (A**3) = 773.967102 775.039986 ** Time : 0.63000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356752 1.355673 Potential energy (eV) = -1541.009556 -1540.860013 Total energy (eV) = -1539.652804 -1539.504340 Temperature (K) = 299.893952 299.655560 C/S temperature (K) = 0.953939 0.836728 Pressure (GPa) = -0.136920 0.130134 Cell parameter : a (A) = 9.214705 9.218948 Cell parameter : b (A) = 9.214287 9.218188 Cell parameter : c (A) = 9.214878 9.219985 Cell angle : alpha (o) = 94.724261 94.736780 Cell angle : beta (o) = 94.736647 94.742932 Cell angle : gamma (o) = 94.726730 94.730743 Cell volume : (A**3) = 773.945252 775.031297 ** Time : 0.63500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356542 1.355680 Potential energy (eV) = -1541.001011 -1540.861123 Total energy (eV) = -1539.644469 -1539.505443 Temperature (K) = 299.847520 299.657072 C/S temperature (K) = 0.963154 0.837724 Pressure (GPa) = -0.101514 0.128314 Cell parameter : a (A) = 9.214677 9.218915 Cell parameter : b (A) = 9.214395 9.218158 Cell parameter : c (A) = 9.214498 9.219942 Cell angle : alpha (o) = 94.721930 94.736663 Cell angle : beta (o) = 94.734756 94.742868 Cell angle : gamma (o) = 94.729481 94.730733 Cell volume : (A**3) = 773.921861 775.022561 ** Time : 0.64000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356541 1.355687 Potential energy (eV) = -1540.967469 -1540.861954 Total energy (eV) = -1539.610929 -1539.506267 Temperature (K) = 299.847355 299.658558 C/S temperature (K) = 0.984664 0.838872 Pressure (GPa) = 0.019528 0.127466 Cell parameter : a (A) = 9.214757 9.218882 Cell parameter : b (A) = 9.214460 9.218129 Cell parameter : c (A) = 9.214225 9.219897 Cell angle : alpha (o) = 94.721734 94.736547 Cell angle : beta (o) = 94.730929 94.742775 Cell angle : gamma (o) = 94.731509 94.730740 Cell volume : (A**3) = 773.913620 775.013898 ** Time : 0.64500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357416 1.355700 Potential energy (eV) = -1540.969769 -1540.862790 Total energy (eV) = -1539.612353 -1539.507090 Temperature (K) = 300.040851 299.661522 C/S temperature (K) = 0.980690 0.839971 Pressure (GPa) = 0.103488 0.127278 Cell parameter : a (A) = 9.214939 9.218852 Cell parameter : b (A) = 9.214477 9.218101 Cell parameter : c (A) = 9.214175 9.219853 Cell angle : alpha (o) = 94.723542 94.736446 Cell angle : beta (o) = 94.727782 94.742658 Cell angle : gamma (o) = 94.732895 94.730756 Cell volume : (A**3) = 773.925991 775.005464 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357942 1.355717 Potential energy (eV) = -1541.058300 -1540.864294 Total energy (eV) = -1539.700358 -1539.508576 Temperature (K) = 300.157051 299.665333 C/S temperature (K) = 0.966573 0.840945 Pressure (GPa) = 0.080162 0.126912 Cell parameter : a (A) = 9.215047 9.218822 Cell parameter : b (A) = 9.214409 9.218072 Cell parameter : c (A) = 9.214350 9.219811 Cell angle : alpha (o) = 94.725616 94.736362 Cell angle : beta (o) = 94.726655 94.742535 Cell angle : gamma (o) = 94.732043 94.730766 Cell volume : (A**3) = 773.943964 774.997299 ** Time : 0.65500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357291 1.355729 Potential energy (eV) = -1541.162013 -1540.866566 Total energy (eV) = -1539.804722 -1539.510837 Temperature (K) = 300.013106 299.667988 C/S temperature (K) = 0.965391 0.841895 Pressure (GPa) = 0.019833 0.126094 Cell parameter : a (A) = 9.215025 9.218793 Cell parameter : b (A) = 9.214273 9.218043 Cell parameter : c (A) = 9.214600 9.219771 Cell angle : alpha (o) = 94.726419 94.736287 Cell angle : beta (o) = 94.727963 94.742424 Cell angle : gamma (o) = 94.729099 94.730753 Cell volume : (A**3) = 773.952689 774.989325 ** Time : 0.66000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355449 1.355727 Potential energy (eV) = -1541.106782 -1540.868386 Total energy (eV) = -1539.751333 -1539.512659 Temperature (K) = 299.605991 299.667518 C/S temperature (K) = 0.977203 0.842920 Pressure (GPa) = 0.011581 0.125226 Cell parameter : a (A) = 9.214987 9.218764 Cell parameter : b (A) = 9.214219 9.218014 Cell parameter : c (A) = 9.214716 9.219733 Cell angle : alpha (o) = 94.725379 94.736204 Cell angle : beta (o) = 94.730960 94.742337 Cell angle : gamma (o) = 94.727258 94.730727 Cell volume : (A**3) = 773.954540 774.981486 ** Time : 0.66500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356181 1.355731 Potential energy (eV) = -1540.987009 -1540.869278 Total energy (eV) = -1539.630829 -1539.513547 Temperature (K) = 299.767731 299.668272 C/S temperature (K) = 0.972085 0.843891 Pressure (GPa) = 0.028116 0.124495 Cell parameter : a (A) = 9.214976 9.218736 Cell parameter : b (A) = 9.214276 9.217986 Cell parameter : c (A) = 9.214716 9.219695 Cell angle : alpha (o) = 94.722987 94.736105 Cell angle : beta (o) = 94.733505 94.742271 Cell angle : gamma (o) = 94.727282 94.730701 Cell volume : (A**3) = 773.958257 774.973792 ** Time : 0.67000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357578 1.355744 Potential energy (eV) = -1540.999089 -1540.870247 Total energy (eV) = -1539.641511 -1539.514502 Temperature (K) = 300.076597 299.671319 C/S temperature (K) = 0.966354 0.844805 Pressure (GPa) = 0.001773 0.123579 Cell parameter : a (A) = 9.214927 9.218708 Cell parameter : b (A) = 9.214269 9.217958 Cell parameter : c (A) = 9.214781 9.219658 Cell angle : alpha (o) = 94.721030 94.735992 Cell angle : beta (o) = 94.733908 94.742208 Cell angle : gamma (o) = 94.726627 94.730671 Cell volume : (A**3) = 773.961632 774.966239 ** Time : 0.67500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358509 1.355765 Potential energy (eV) = -1541.126402 -1540.872144 Total energy (eV) = -1539.767893 -1539.516379 Temperature (K) = 300.282488 299.675846 C/S temperature (K) = 0.989758 0.845879 Pressure (GPa) = -0.042603 0.122348 Cell parameter : a (A) = 9.214868 9.218679 Cell parameter : b (A) = 9.214142 9.217930 Cell parameter : c (A) = 9.214887 9.219623 Cell angle : alpha (o) = 94.721282 94.735883 Cell angle : beta (o) = 94.732498 94.742136 Cell angle : gamma (o) = 94.725554 94.730633 Cell volume : (A**3) = 773.957738 774.958768 ** Time : 0.68000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357666 1.355779 Potential energy (eV) = -1541.252572 -1540.874941 Total energy (eV) = -1539.894906 -1539.519162 Temperature (K) = 300.096118 299.678937 C/S temperature (K) = 0.986985 0.846916 Pressure (GPa) = -0.049804 0.121084 Cell parameter : a (A) = 9.214877 9.218651 Cell parameter : b (A) = 9.214086 9.217902 Cell parameter : c (A) = 9.214848 9.219588 Cell angle : alpha (o) = 94.723752 94.735794 Cell angle : beta (o) = 94.730661 94.742052 Cell angle : gamma (o) = 94.726628 94.730603 Cell volume : (A**3) = 773.948418 774.951339 ** Time : 0.68500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355131 1.355774 Potential energy (eV) = -1541.200942 -1540.877321 Total energy (eV) = -1539.845811 -1539.521547 Temperature (K) = 299.535846 299.677892 C/S temperature (K) = 0.982382 0.847905 Pressure (GPa) = 0.010210 0.120275 Cell parameter : a (A) = 9.214922 9.218624 Cell parameter : b (A) = 9.214213 9.217875 Cell parameter : c (A) = 9.214674 9.219552 Cell angle : alpha (o) = 94.726419 94.735725 Cell angle : beta (o) = 94.729192 94.741958 Cell angle : gamma (o) = 94.729088 94.730592 Cell volume : (A**3) = 773.943742 774.943985 ** Time : 0.69000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355463 1.355772 Potential energy (eV) = -1541.008099 -1540.878269 Total energy (eV) = -1539.652637 -1539.522497 Temperature (K) = 299.609101 299.677394 C/S temperature (K) = 0.962242 0.848734 Pressure (GPa) = 0.077747 0.119966 Cell parameter : a (A) = 9.214980 9.218598 Cell parameter : b (A) = 9.214419 9.217850 Cell parameter : c (A) = 9.214523 9.219516 Cell angle : alpha (o) = 94.726720 94.735660 Cell angle : beta (o) = 94.728529 94.741861 Cell angle : gamma (o) = 94.730200 94.730589 Cell volume : (A**3) = 773.952278 774.936798 ** Time : 0.69500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357091 1.355781 Potential energy (eV) = -1540.982553 -1540.879019 Total energy (eV) = -1539.625461 -1539.523237 Temperature (K) = 299.969074 299.679492 C/S temperature (K) = 0.960703 0.849539 Pressure (GPa) = 0.059445 0.119528 Cell parameter : a (A) = 9.215071 9.218572 Cell parameter : b (A) = 9.214560 9.217826 Cell parameter : c (A) = 9.214435 9.219479 Cell angle : alpha (o) = 94.724332 94.735579 Cell angle : beta (o) = 94.729377 94.741771 Cell angle : gamma (o) = 94.730326 94.730587 Cell volume : (A**3) = 773.966106 774.929815 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357935 1.355797 Potential energy (eV) = -1541.056637 -1540.880288 Total energy (eV) = -1539.698702 -1539.524491 Temperature (K) = 300.155577 299.682893 C/S temperature (K) = 0.969463 0.850396 Pressure (GPa) = -0.026207 0.118487 Cell parameter : a (A) = 9.215134 9.218548 Cell parameter : b (A) = 9.214574 9.217803 Cell parameter : c (A) = 9.214388 9.219443 Cell angle : alpha (o) = 94.721145 94.735476 Cell angle : beta (o) = 94.731205 94.741696 Cell angle : gamma (o) = 94.730891 94.730590 Cell volume : (A**3) = 773.969583 774.922956 ** Time : 0.70500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357221 1.355807 Potential energy (eV) = -1541.159031 -1540.882264 Total energy (eV) = -1539.801810 -1539.526458 Temperature (K) = 299.997713 299.685125 C/S temperature (K) = 0.952694 0.851121 Pressure (GPa) = -0.094516 0.116978 Cell parameter : a (A) = 9.215044 9.218523 Cell parameter : b (A) = 9.214480 9.217779 Cell parameter : c (A) = 9.214397 9.219407 Cell angle : alpha (o) = 94.718560 94.735356 Cell angle : beta (o) = 94.731711 94.741625 Cell angle : gamma (o) = 94.730637 94.730590 Cell volume : (A**3) = 773.957827 774.916111 ** Time : 0.71000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355647 1.355806 Potential energy (eV) = -1541.138579 -1540.884069 Total energy (eV) = -1539.782932 -1539.528264 Temperature (K) = 299.649851 299.684877 C/S temperature (K) = 0.972344 0.851975 Pressure (GPa) = -0.076687 0.115617 Cell parameter : a (A) = 9.214883 9.218497 Cell parameter : b (A) = 9.214425 9.217756 Cell parameter : c (A) = 9.214351 9.219371 Cell angle : alpha (o) = 94.717400 94.735229 Cell angle : beta (o) = 94.729615 94.741540 Cell angle : gamma (o) = 94.729858 94.730585 Cell volume : (A**3) = 773.940711 774.909242 ** Time : 0.71500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355233 1.355802 Potential energy (eV) = -1540.957007 -1540.884580 Total energy (eV) = -1539.601774 -1539.528778 Temperature (K) = 299.558370 299.683992 C/S temperature (K) = 0.992290 0.852956 Pressure (GPa) = 0.005292 0.114846 Cell parameter : a (A) = 9.214873 9.218472 Cell parameter : b (A) = 9.214583 9.217734 Cell parameter : c (A) = 9.214109 9.219334 Cell angle : alpha (o) = 94.718649 94.735113 Cell angle : beta (o) = 94.726124 94.741432 Cell angle : gamma (o) = 94.731297 94.730590 Cell volume : (A**3) = 773.933823 774.902421 ** Time : 0.72000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357186 1.355811 Potential energy (eV) = -1540.903632 -1540.884712 Total energy (eV) = -1539.546446 -1539.528900 Temperature (K) = 299.990030 299.686118 C/S temperature (K) = 0.975898 0.853810 Pressure (GPa) = 0.050732 0.114400 Cell parameter : a (A) = 9.214991 9.218448 Cell parameter : b (A) = 9.214882 9.217714 Cell parameter : c (A) = 9.213799 9.219296 Cell angle : alpha (o) = 94.721568 94.735019 Cell angle : beta (o) = 94.722998 94.741304 Cell angle : gamma (o) = 94.734006 94.730614 Cell volume : (A**3) = 773.939757 774.895736 ** Time : 0.72500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357370 1.355822 Potential energy (eV) = -1540.941686 -1540.885105 Total energy (eV) = -1539.584315 -1539.529283 Temperature (K) = 300.030729 299.688494 C/S temperature (K) = 0.970650 0.854616 Pressure (GPa) = 0.026802 0.113795 Cell parameter : a (A) = 9.215027 9.218424 Cell parameter : b (A) = 9.215021 9.217695 Cell parameter : c (A) = 9.213722 9.219258 Cell angle : alpha (o) = 94.723515 94.734940 Cell angle : beta (o) = 94.721682 94.741169 Cell angle : gamma (o) = 94.733676 94.730635 Cell volume : (A**3) = 773.947610 774.889197 ** Time : 0.73000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358027 1.355837 Potential energy (eV) = -1541.046409 -1540.886210 Total energy (eV) = -1539.688382 -1539.530372 Temperature (K) = 300.175829 299.691832 C/S temperature (K) = 0.974896 0.855440 Pressure (GPa) = -0.026829 0.112832 Cell parameter : a (A) = 9.214930 9.218400 Cell parameter : b (A) = 9.214889 9.217676 Cell parameter : c (A) = 9.213926 9.219221 Cell angle : alpha (o) = 94.723422 94.734861 Cell angle : beta (o) = 94.723396 94.741047 Cell angle : gamma (o) = 94.730447 94.730633 Cell volume : (A**3) = 773.947452 774.882747 ** Time : 0.73500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356623 1.355843 Potential energy (eV) = -1541.093318 -1540.887618 Total energy (eV) = -1539.736695 -1539.531776 Temperature (K) = 299.865589 299.693014 C/S temperature (K) = 0.987126 0.856335 Pressure (GPa) = -0.029328 0.111865 Cell parameter : a (A) = 9.214816 9.218376 Cell parameter : b (A) = 9.214707 9.217656 Cell parameter : c (A) = 9.214154 9.219187 Cell angle : alpha (o) = 94.722201 94.734775 Cell angle : beta (o) = 94.727105 94.740953 Cell angle : gamma (o) = 94.728656 94.730620 Cell volume : (A**3) = 773.940984 774.876340 ** Time : 0.74000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355567 1.355841 Potential energy (eV) = -1541.002913 -1540.888398 Total energy (eV) = -1539.647346 -1539.532557 Temperature (K) = 299.632136 299.692603 C/S temperature (K) = 0.975220 0.857139 Pressure (GPa) = 0.039525 0.111377 Cell parameter : a (A) = 9.214766 9.218351 Cell parameter : b (A) = 9.214710 9.217636 Cell parameter : c (A) = 9.214218 9.219153 Cell angle : alpha (o) = 94.720289 94.734677 Cell angle : beta (o) = 94.729127 94.740873 Cell angle : gamma (o) = 94.729583 94.730613 Cell volume : (A**3) = 773.941118 774.870021 ** Time : 0.74500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356526 1.355845 Potential energy (eV) = -1540.916404 -1540.888585 Total energy (eV) = -1539.559878 -1539.532740 Temperature (K) = 299.843986 299.693619 C/S temperature (K) = 0.962280 0.857844 Pressure (GPa) = 0.083975 0.111191 Cell parameter : a (A) = 9.214813 9.218328 Cell parameter : b (A) = 9.214939 9.217618 Cell parameter : c (A) = 9.214069 9.219119 Cell angle : alpha (o) = 94.718390 94.734568 Cell angle : beta (o) = 94.727353 94.740782 Cell angle : gamma (o) = 94.732015 94.730622 Cell volume : (A**3) = 773.953262 774.863869 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357753 1.355858 Potential energy (eV) = -1540.956260 -1540.889037 Total energy (eV) = -1539.598507 -1539.533179 Temperature (K) = 300.115346 299.696430 C/S temperature (K) = 0.965740 0.858564 Pressure (GPa) = 0.034217 0.110676 Cell parameter : a (A) = 9.214979 9.218305 Cell parameter : b (A) = 9.215272 9.217602 Cell parameter : c (A) = 9.213716 9.219083 Cell angle : alpha (o) = 94.718430 94.734460 Cell angle : beta (o) = 94.723528 94.740667 Cell angle : gamma (o) = 94.735936 94.730658 Cell volume : (A**3) = 773.965411 774.857879 ** Time : 0.75500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358632 1.355876 Potential energy (eV) = -1541.115048 -1540.890533 Total energy (eV) = -1539.756416 -1539.534657 Temperature (K) = 300.309600 299.700491 C/S temperature (K) = 0.983328 0.859390 Pressure (GPa) = -0.069498 0.109483 Cell parameter : a (A) = 9.215135 9.218284 Cell parameter : b (A) = 9.215505 9.217588 Cell parameter : c (A) = 9.213332 9.219045 Cell angle : alpha (o) = 94.720706 94.734369 Cell angle : beta (o) = 94.720310 94.740532 Cell angle : gamma (o) = 94.739793 94.730718 Cell volume : (A**3) = 773.962177 774.851947 ** Time : 0.76000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355693 1.355875 Potential energy (eV) = -1541.153630 -1540.892264 Total energy (eV) = -1539.797937 -1539.536389 Temperature (K) = 299.659943 299.700224 C/S temperature (K) = 0.960045 0.860052 Pressure (GPa) = -0.099780 0.108109 Cell parameter : a (A) = 9.215101 9.218263 Cell parameter : b (A) = 9.215474 9.217574 Cell parameter : c (A) = 9.213199 9.219006 Cell angle : alpha (o) = 94.722744 94.734293 Cell angle : beta (o) = 94.718661 94.740388 Cell angle : gamma (o) = 94.739813 94.730778 Cell volume : (A**3) = 773.945099 774.845981 ** Time : 0.76500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356240 1.355878 Potential energy (eV) = -1541.044115 -1540.893257 Total energy (eV) = -1539.687875 -1539.537379 Temperature (K) = 299.780793 299.700751 C/S temperature (K) = 0.972483 0.860787 Pressure (GPa) = -0.042781 0.107125 Cell parameter : a (A) = 9.214931 9.218242 Cell parameter : b (A) = 9.215261 9.217559 Cell parameter : c (A) = 9.213369 9.218969 Cell angle : alpha (o) = 94.722542 94.734216 Cell angle : beta (o) = 94.718992 94.740248 Cell angle : gamma (o) = 94.736232 94.730814 Cell volume : (A**3) = 773.931378 774.840003 ** Time : 0.77000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356870 1.355884 Potential energy (eV) = -1541.032848 -1540.894163 Total energy (eV) = -1539.675978 -1539.538279 Temperature (K) = 299.920146 299.702176 C/S temperature (K) = 0.968252 0.861485 Pressure (GPa) = 0.008227 0.106483 Cell parameter : a (A) = 9.214814 9.218219 Cell parameter : b (A) = 9.215144 9.217543 Cell parameter : c (A) = 9.213536 9.218934 Cell angle : alpha (o) = 94.720407 94.734126 Cell angle : beta (o) = 94.721087 94.740124 Cell angle : gamma (o) = 94.733917 94.730834 Cell volume : (A**3) = 773.928680 774.834085 ** Time : 0.77500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357711 1.355896 Potential energy (eV) = -1541.070923 -1540.895304 Total energy (eV) = -1539.713212 -1539.539408 Temperature (K) = 300.106015 299.704781 C/S temperature (K) = 0.980954 0.862256 Pressure (GPa) = 0.017277 0.105907 Cell parameter : a (A) = 9.214797 9.218197 Cell parameter : b (A) = 9.215238 9.217529 Cell parameter : c (A) = 9.213491 9.218899 Cell angle : alpha (o) = 94.717610 94.734019 Cell angle : beta (o) = 94.722830 94.740012 Cell angle : gamma (o) = 94.734928 94.730860 Cell volume : (A**3) = 773.931423 774.828262 ** Time : 0.78000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357753 1.355908 Potential energy (eV) = -1541.167284 -1540.897047 Total energy (eV) = -1539.809530 -1539.541139 Temperature (K) = 300.115343 299.707413 C/S temperature (K) = 0.982078 0.863024 Pressure (GPa) = 0.004181 0.105255 Cell parameter : a (A) = 9.214802 9.218175 Cell parameter : b (A) = 9.215384 9.217515 Cell parameter : c (A) = 9.213359 9.218864 Cell angle : alpha (o) = 94.715876 94.733903 Cell angle : beta (o) = 94.722614 94.739901 Cell angle : gamma (o) = 94.736685 94.730898 Cell volume : (A**3) = 773.933284 774.822525 ** Time : 0.78500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356073 1.355909 Potential energy (eV) = -1541.177535 -1540.898834 Total energy (eV) = -1539.821462 -1539.542925 Temperature (K) = 299.743885 299.707645 C/S temperature (K) = 0.974860 0.863736 Pressure (GPa) = 0.017493 0.104696 Cell parameter : a (A) = 9.214839 9.218154 Cell parameter : b (A) = 9.215438 9.217502 Cell parameter : c (A) = 9.213294 9.218828 Cell angle : alpha (o) = 94.716901 94.733795 Cell angle : beta (o) = 94.721174 94.739782 Cell angle : gamma (o) = 94.737856 94.730942 Cell volume : (A**3) = 773.934498 774.816869 ** Time : 0.79000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355693 1.355907 Potential energy (eV) = -1541.060882 -1540.899859 Total energy (eV) = -1539.705188 -1539.543952 Temperature (K) = 299.660055 299.707344 C/S temperature (K) = 0.963031 0.864364 Pressure (GPa) = 0.050291 0.104350 Cell parameter : a (A) = 9.214933 9.218134 Cell parameter : b (A) = 9.215440 9.217489 Cell parameter : c (A) = 9.213315 9.218793 Cell angle : alpha (o) = 94.720401 94.733710 Cell angle : beta (o) = 94.719789 94.739655 Cell angle : gamma (o) = 94.738762 94.730991 Cell volume : (A**3) = 773.940592 774.811322 ** Time : 0.79500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356240 1.355909 Potential energy (eV) = -1541.001599 -1540.900499 Total energy (eV) = -1539.645359 -1539.544590 Temperature (K) = 299.780858 299.707806 C/S temperature (K) = 0.949451 0.864900 Pressure (GPa) = 0.058796 0.104063 Cell parameter : a (A) = 9.214977 9.218114 Cell parameter : b (A) = 9.215411 9.217476 Cell parameter : c (A) = 9.213444 9.218760 Cell angle : alpha (o) = 94.723734 94.733647 Cell angle : beta (o) = 94.718828 94.739524 Cell angle : gamma (o) = 94.737906 94.731035 Cell volume : (A**3) = 773.950851 774.805911 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357356 1.355919 Potential energy (eV) = -1541.001176 -1540.901128 Total energy (eV) = -1539.643821 -1539.545210 Temperature (K) = 300.027444 299.709804 C/S temperature (K) = 0.944980 0.865400 Pressure (GPa) = 0.024677 0.103565 Cell parameter : a (A) = 9.214915 9.218094 Cell parameter : b (A) = 9.215333 9.217462 Cell parameter : c (A) = 9.213645 9.218728 Cell angle : alpha (o) = 94.724332 94.733589 Cell angle : beta (o) = 94.718752 94.739394 Cell angle : gamma (o) = 94.734858 94.731059 Cell volume : (A**3) = 773.959123 774.800618 ** Time : 0.80500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358097 1.355932 Potential energy (eV) = -1541.146954 -1540.902655 Total energy (eV) = -1539.788857 -1539.546723 Temperature (K) = 300.191348 299.712795 C/S temperature (K) = 0.953266 0.865946 Pressure (GPa) = -0.039266 0.102678 Cell parameter : a (A) = 9.214857 9.218074 Cell parameter : b (A) = 9.215267 9.217448 Cell parameter : c (A) = 9.213718 9.218696 Cell angle : alpha (o) = 94.722226 94.733519 Cell angle : beta (o) = 94.720224 94.739275 Cell angle : gamma (o) = 94.733066 94.731071 Cell volume : (A**3) = 773.957752 774.795383 ** Time : 0.81000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355894 1.355932 Potential energy (eV) = -1541.181591 -1540.904377 Total energy (eV) = -1539.825697 -1539.548445 Temperature (K) = 299.704353 299.712743 C/S temperature (K) = 0.957168 0.866509 Pressure (GPa) = -0.047162 0.101755 Cell parameter : a (A) = 9.214891 9.218054 Cell parameter : b (A) = 9.215255 9.217435 Cell parameter : c (A) = 9.213592 9.218665 Cell angle : alpha (o) = 94.719300 94.733431 Cell angle : beta (o) = 94.722223 94.739170 Cell angle : gamma (o) = 94.734549 94.731093 Cell volume : (A**3) = 773.948427 774.790155 ** Time : 0.81500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354989 1.355926 Potential energy (eV) = -1541.033616 -1540.905170 Total energy (eV) = -1539.678627 -1539.549244 Temperature (K) = 299.504374 299.711464 C/S temperature (K) = 0.969529 0.867141 Pressure (GPa) = 0.026253 0.101292 Cell parameter : a (A) = 9.214970 9.218035 Cell parameter : b (A) = 9.215239 9.217421 Cell parameter : c (A) = 9.213503 9.218633 Cell angle : alpha (o) = 94.717240 94.733331 Cell angle : beta (o) = 94.722741 94.739069 Cell angle : gamma (o) = 94.736523 94.731126 Cell volume : (A**3) = 773.945629 774.784974 ** Time : 0.82000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356554 1.355930 Potential energy (eV) = -1540.916224 -1540.905237 Total energy (eV) = -1539.559670 -1539.549307 Temperature (K) = 299.850316 299.712311 C/S temperature (K) = 0.972329 0.867782 Pressure (GPa) = 0.080842 0.101166 Cell parameter : a (A) = 9.215052 9.218017 Cell parameter : b (A) = 9.215200 9.217408 Cell parameter : c (A) = 9.213575 9.218602 Cell angle : alpha (o) = 94.717169 94.733233 Cell angle : beta (o) = 94.721367 94.738961 Cell angle : gamma (o) = 94.737145 94.731163 Cell volume : (A**3) = 773.956261 774.779921 ** Time : 0.82500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357716 1.355941 Potential energy (eV) = -1540.958389 -1540.905559 Total energy (eV) = -1539.600673 -1539.549619 Temperature (K) = 300.107066 299.714704 C/S temperature (K) = 0.968933 0.868395 Pressure (GPa) = 0.038650 0.100785 Cell parameter : a (A) = 9.215148 9.218000 Cell parameter : b (A) = 9.215219 9.217395 Cell parameter : c (A) = 9.213615 9.218572 Cell angle : alpha (o) = 94.719295 94.733148 Cell angle : beta (o) = 94.719142 94.738841 Cell angle : gamma (o) = 94.737919 94.731204 Cell volume : (A**3) = 773.968529 774.775003 ** Time : 0.83000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357583 1.355951 Potential energy (eV) = -1541.068597 -1540.906542 Total energy (eV) = -1539.711014 -1539.550591 Temperature (K) = 300.077674 299.716890 C/S temperature (K) = 0.953363 0.868907 Pressure (GPa) = -0.050391 0.099875 Cell parameter : a (A) = 9.215179 9.217983 Cell parameter : b (A) = 9.215276 9.217382 Cell parameter : c (A) = 9.213535 9.218542 Cell angle : alpha (o) = 94.722226 94.733083 Cell angle : beta (o) = 94.717094 94.738710 Cell angle : gamma (o) = 94.738534 94.731248 Cell volume : (A**3) = 773.967269 774.770137 ** Time : 0.83500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356096 1.355951 Potential energy (eV) = -1541.075969 -1540.907556 Total energy (eV) = -1539.719873 -1539.551605 Temperature (K) = 299.749037 299.717083 C/S temperature (K) = 0.956583 0.869432 Pressure (GPa) = -0.075204 0.098828 Cell parameter : a (A) = 9.215086 9.217965 Cell parameter : b (A) = 9.215237 9.217369 Cell parameter : c (A) = 9.213497 9.218512 Cell angle : alpha (o) = 94.723542 94.733026 Cell angle : beta (o) = 94.716272 94.738576 Cell angle : gamma (o) = 94.736861 94.731282 Cell volume : (A**3) = 773.954455 774.765253 ** Time : 0.84000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356176 1.355953 Potential energy (eV) = -1541.013957 -1540.908189 Total energy (eV) = -1539.657781 -1539.552237 Temperature (K) = 299.766743 299.717378 C/S temperature (K) = 0.969762 0.870029 Pressure (GPa) = -0.022748 0.098105 Cell parameter : a (A) = 9.214993 9.217948 Cell parameter : b (A) = 9.215108 9.217356 Cell parameter : c (A) = 9.213573 9.218482 Cell angle : alpha (o) = 94.722403 94.732962 Cell angle : beta (o) = 94.718014 94.738453 Cell angle : gamma (o) = 94.734212 94.731299 Cell volume : (A**3) = 773.944749 774.760369 ** Time : 0.84500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356268 1.355955 Potential energy (eV) = -1540.945133 -1540.908408 Total energy (eV) = -1539.588865 -1539.552453 Temperature (K) = 299.787127 299.717791 C/S temperature (K) = 0.967145 0.870604 Pressure (GPa) = 0.024703 0.097671 Cell parameter : a (A) = 9.215007 9.217930 Cell parameter : b (A) = 9.215004 9.217342 Cell parameter : c (A) = 9.213686 9.218454 Cell angle : alpha (o) = 94.720278 94.732887 Cell angle : beta (o) = 94.721874 94.738355 Cell angle : gamma (o) = 94.733434 94.731312 Cell volume : (A**3) = 773.945505 774.755547 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357399 1.355963 Potential energy (eV) = -1540.958440 -1540.908702 Total energy (eV) = -1539.601042 -1539.552739 Temperature (K) = 300.037008 299.719669 C/S temperature (K) = 0.959687 0.871128 Pressure (GPa) = 0.010315 0.097157 Cell parameter : a (A) = 9.215035 9.217913 Cell parameter : b (A) = 9.214918 9.217327 Cell parameter : c (A) = 9.213809 9.218427 Cell angle : alpha (o) = 94.718544 94.732803 Cell angle : beta (o) = 94.724707 94.738275 Cell angle : gamma (o) = 94.733545 94.731325 Cell volume : (A**3) = 773.949507 774.750806 ** Time : 0.85500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358104 1.355976 Potential energy (eV) = -1541.058988 -1540.909581 Total energy (eV) = -1539.700884 -1539.553606 Temperature (K) = 300.192807 299.722436 C/S temperature (K) = 0.976910 0.871747 Pressure (GPa) = -0.038038 0.096366 Cell parameter : a (A) = 9.214992 9.217896 Cell parameter : b (A) = 9.214820 9.217313 Cell parameter : c (A) = 9.213892 9.218400 Cell angle : alpha (o) = 94.717650 94.732714 Cell angle : beta (o) = 94.724293 94.738193 Cell angle : gamma (o) = 94.732911 94.731334 Cell volume : (A**3) = 773.946966 774.746105 ** Time : 0.86000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356899 1.355981 Potential energy (eV) = -1541.137114 -1540.910904 Total energy (eV) = -1539.780216 -1539.554923 Temperature (K) = 299.926517 299.723622 C/S temperature (K) = 0.980477 0.872379 Pressure (GPa) = -0.051874 0.095506 Cell parameter : a (A) = 9.214981 9.217879 Cell parameter : b (A) = 9.214813 9.217298 Cell parameter : c (A) = 9.213772 9.218373 Cell angle : alpha (o) = 94.718029 94.732629 Cell angle : beta (o) = 94.721481 94.738096 Cell angle : gamma (o) = 94.733292 94.731345 Cell volume : (A**3) = 773.937898 774.741406 ** Time : 0.86500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356109 1.355982 Potential energy (eV) = -1541.081959 -1540.911893 Total energy (eV) = -1539.725850 -1539.555911 Temperature (K) = 299.751999 299.723786 C/S temperature (K) = 0.976132 0.872979 Pressure (GPa) = -0.016644 0.094858 Cell parameter : a (A) = 9.215052 9.217863 Cell parameter : b (A) = 9.214951 9.217285 Cell parameter : c (A) = 9.213482 9.218345 Cell angle : alpha (o) = 94.719466 94.732553 Cell angle : beta (o) = 94.718268 94.737981 Cell angle : gamma (o) = 94.735165 94.731367 Cell volume : (A**3) = 773.930954 774.736722 ** Time : 0.87000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356102 1.355982 Potential energy (eV) = -1541.006988 -1540.912439 Total energy (eV) = -1539.650886 -1539.556457 Temperature (K) = 299.750394 299.723939 C/S temperature (K) = 0.968987 0.873530 Pressure (GPa) = 0.035701 0.094518 Cell parameter : a (A) = 9.215106 9.217847 Cell parameter : b (A) = 9.215063 9.217272 Cell parameter : c (A) = 9.213320 9.218316 Cell angle : alpha (o) = 94.720297 94.732482 Cell angle : beta (o) = 94.716280 94.737857 Cell angle : gamma (o) = 94.735320 94.731390 Cell volume : (A**3) = 773.932612 774.732100 ** Time : 0.87500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357812 1.355993 Potential energy (eV) = -1541.010022 -1540.912997 Total energy (eV) = -1539.652209 -1539.557004 Temperature (K) = 300.128380 299.726250 C/S temperature (K) = 0.981064 0.874145 Pressure (GPa) = 0.053067 0.094280 Cell parameter : a (A) = 9.215116 9.217831 Cell parameter : b (A) = 9.215025 9.217259 Cell parameter : c (A) = 9.213421 9.218288 Cell angle : alpha (o) = 94.719472 94.732408 Cell angle : beta (o) = 94.717114 94.737738 Cell angle : gamma (o) = 94.733194 94.731400 Cell volume : (A**3) = 773.941346 774.727582 ** Time : 0.88000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358066 1.356005 Potential energy (eV) = -1541.127718 -1540.914217 Total energy (eV) = -1539.769652 -1539.558212 Temperature (K) = 300.184515 299.728854 C/S temperature (K) = 0.986780 0.874785 Pressure (GPa) = 0.016889 0.093840 Cell parameter : a (A) = 9.215136 9.217816 Cell parameter : b (A) = 9.214949 9.217246 Cell parameter : c (A) = 9.213581 9.218261 Cell angle : alpha (o) = 94.718053 94.732326 Cell angle : beta (o) = 94.720793 94.737642 Cell angle : gamma (o) = 94.732306 94.731406 Cell volume : (A**3) = 773.948270 774.723154 ** Time : 0.88500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356758 1.356009 Potential energy (eV) = -1541.194492 -1540.915800 Total energy (eV) = -1539.837734 -1539.559792 Temperature (K) = 299.895365 299.729795 C/S temperature (K) = 0.960860 0.875271 Pressure (GPa) = -0.019604 0.093199 Cell parameter : a (A) = 9.215140 9.217801 Cell parameter : b (A) = 9.214952 9.217233 Cell parameter : c (A) = 9.213612 9.218235 Cell angle : alpha (o) = 94.716877 94.732239 Cell angle : beta (o) = 94.724083 94.737565 Cell angle : gamma (o) = 94.733616 94.731418 Cell volume : (A**3) = 773.947362 774.718771 ** Time : 0.89000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355384 1.356005 Potential energy (eV) = -1541.117840 -1540.916936 Total energy (eV) = -1539.762456 -1539.560930 Temperature (K) = 299.591649 299.729019 C/S temperature (K) = 0.954515 0.875716 Pressure (GPa) = 0.001586 0.092684 Cell parameter : a (A) = 9.215110 9.217786 Cell parameter : b (A) = 9.215035 9.217221 Cell parameter : c (A) = 9.213531 9.218209 Cell angle : alpha (o) = 94.715835 94.732147 Cell angle : beta (o) = 94.723924 94.737489 Cell angle : gamma (o) = 94.734991 94.731438 Cell volume : (A**3) = 773.944712 774.714422 ** Time : 0.89500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356116 1.356006 Potential energy (eV) = -1541.015518 -1540.917486 Total energy (eV) = -1539.659402 -1539.561480 Temperature (K) = 299.753455 299.729155 C/S temperature (K) = 0.960809 0.876192 Pressure (GPa) = 0.047826 0.092433 Cell parameter : a (A) = 9.215148 9.217771 Cell parameter : b (A) = 9.215200 9.217209 Cell parameter : c (A) = 9.213359 9.218181 Cell angle : alpha (o) = 94.715795 94.732056 Cell angle : beta (o) = 94.720984 94.737396 Cell angle : gamma (o) = 94.736358 94.731466 Cell volume : (A**3) = 773.949251 774.710147 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357623 1.356015 Potential energy (eV) = -1541.016634 -1540.918037 Total energy (eV) = -1539.659011 -1539.562022 Temperature (K) = 300.086636 299.731141 C/S temperature (K) = 0.981140 0.876775 Pressure (GPa) = 0.035683 0.092117 Cell parameter : a (A) = 9.215258 9.217757 Cell parameter : b (A) = 9.215414 9.217199 Cell parameter : c (A) = 9.213145 9.218154 Cell angle : alpha (o) = 94.717675 94.731976 Cell angle : beta (o) = 94.717918 94.737288 Cell angle : gamma (o) = 94.738087 94.731502 Cell volume : (A**3) = 773.957946 774.705968 ** Time : 0.90500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357619 1.356024 Potential energy (eV) = -1541.115090 -1540.919126 Total energy (eV) = -1539.757471 -1539.563102 Temperature (K) = 300.085701 299.733100 C/S temperature (K) = 0.975078 0.877318 Pressure (GPa) = -0.021845 0.091487 Cell parameter : a (A) = 9.215257 9.217743 Cell parameter : b (A) = 9.215498 9.217190 Cell parameter : c (A) = 9.213084 9.218126 Cell angle : alpha (o) = 94.720237 94.731911 Cell angle : beta (o) = 94.716409 94.737173 Cell angle : gamma (o) = 94.737497 94.731536 Cell volume : (A**3) = 773.959126 774.701842 ** Time : 0.91000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356687 1.356028 Potential energy (eV) = -1541.138569 -1540.920332 Total energy (eV) = -1539.781882 -1539.564304 Temperature (K) = 299.879624 299.733905 C/S temperature (K) = 0.969884 0.877826 Pressure (GPa) = -0.035900 0.090788 Cell parameter : a (A) = 9.215104 9.217729 Cell parameter : b (A) = 9.215379 9.217180 Cell parameter : c (A) = 9.213249 9.218099 Cell angle : alpha (o) = 94.721207 94.731852 Cell angle : beta (o) = 94.717080 94.737062 Cell angle : gamma (o) = 94.733788 94.731548 Cell volume : (A**3) = 773.952747 774.697726 ** Time : 0.91500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355876 1.356027 Potential energy (eV) = -1541.086008 -1540.921237 Total energy (eV) = -1539.730132 -1539.565210 Temperature (K) = 299.700344 299.733722 C/S temperature (K) = 0.986043 0.878418 Pressure (GPa) = 0.011778 0.090357 Cell parameter : a (A) = 9.214987 9.217714 Cell parameter : b (A) = 9.215288 9.217170 Cell parameter : c (A) = 9.213410 9.218073 Cell angle : alpha (o) = 94.720108 94.731788 Cell angle : beta (o) = 94.719798 94.736968 Cell angle : gamma (o) = 94.731299 94.731547 Cell volume : (A**3) = 773.949838 774.693640 ** Time : 0.92000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356138 1.356027 Potential energy (eV) = -1540.971399 -1540.921509 Total energy (eV) = -1539.615261 -1539.565482 Temperature (K) = 299.758389 299.733856 C/S temperature (K) = 0.980957 0.878975 Pressure (GPa) = 0.051513 0.090145 Cell parameter : a (A) = 9.215011 9.217699 Cell parameter : b (A) = 9.215421 9.217160 Cell parameter : c (A) = 9.213353 9.218047 Cell angle : alpha (o) = 94.717715 94.731711 Cell angle : beta (o) = 94.722330 94.736888 Cell angle : gamma (o) = 94.732901 94.731554 Cell volume : (A**3) = 773.956106 774.689631 ** Time : 0.92500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356919 1.356032 Potential energy (eV) = -1540.957961 -1540.921707 Total energy (eV) = -1539.601042 -1539.565674 Temperature (K) = 299.930855 299.734921 C/S temperature (K) = 0.954144 0.879381 Pressure (GPa) = 0.033331 0.089837 Cell parameter : a (A) = 9.215077 9.217685 Cell parameter : b (A) = 9.215648 9.217152 Cell parameter : c (A) = 9.213160 9.218021 Cell angle : alpha (o) = 94.714954 94.731621 Cell angle : beta (o) = 94.722067 94.736808 Cell angle : gamma (o) = 94.735864 94.731577 Cell volume : (A**3) = 773.964598 774.685712 ** Time : 0.93000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357472 1.356040 Potential energy (eV) = -1541.013643 -1540.922201 Total energy (eV) = -1539.656170 -1539.566161 Temperature (K) = 300.053268 299.736632 C/S temperature (K) = 0.952090 0.879772 Pressure (GPa) = -0.020590 0.089243 Cell parameter : a (A) = 9.215119 9.217671 Cell parameter : b (A) = 9.215785 9.217145 Cell parameter : c (A) = 9.212970 9.217994 Cell angle : alpha (o) = 94.713643 94.731524 Cell angle : beta (o) = 94.719523 94.736715 Cell angle : gamma (o) = 94.737867 94.731611 Cell volume : (A**3) = 773.965880 774.681842 ** Time : 0.93500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357014 1.356045 Potential energy (eV) = -1541.078123 -1540.923035 Total energy (eV) = -1539.721109 -1539.566990 Temperature (K) = 299.952012 299.737784 C/S temperature (K) = 0.968129 0.880245 Pressure (GPa) = -0.060514 0.088443 Cell parameter : a (A) = 9.215151 9.217658 Cell parameter : b (A) = 9.215859 9.217138 Cell parameter : c (A) = 9.212782 9.217966 Cell angle : alpha (o) = 94.715207 94.731437 Cell angle : beta (o) = 94.716973 94.736610 Cell angle : gamma (o) = 94.739633 94.731654 Cell volume : (A**3) = 773.958061 774.677972 ** Time : 0.94000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356209 1.356046 Potential energy (eV) = -1541.059466 -1540.923760 Total energy (eV) = -1539.703257 -1539.567714 Temperature (K) = 299.774093 299.737977 C/S temperature (K) = 0.973381 0.880740 Pressure (GPa) = -0.053056 0.087692 Cell parameter : a (A) = 9.215110 9.217644 Cell parameter : b (A) = 9.215926 9.217131 Cell parameter : c (A) = 9.212657 9.217938 Cell angle : alpha (o) = 94.718553 94.731368 Cell angle : beta (o) = 94.715465 94.736497 Cell angle : gamma (o) = 94.740271 94.731700 Cell volume : (A**3) = 773.946754 774.674082 ** Time : 0.94500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355563 1.356043 Potential energy (eV) = -1540.958916 -1540.923946 Total energy (eV) = -1539.603354 -1539.567903 Temperature (K) = 299.631204 299.737412 C/S temperature (K) = 0.954931 0.881133 Pressure (GPa) = -0.000383 0.087226 Cell parameter : a (A) = 9.214979 9.217630 Cell parameter : b (A) = 9.215938 9.217125 Cell parameter : c (A) = 9.212707 9.217910 Cell angle : alpha (o) = 94.720600 94.731311 Cell angle : beta (o) = 94.715137 94.736384 Cell angle : gamma (o) = 94.738123 94.731734 Cell volume : (A**3) = 773.941532 774.670206 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357410 1.356051 Potential energy (eV) = -1540.932011 -1540.923989 Total energy (eV) = -1539.574600 -1539.567938 Temperature (K) = 300.039526 299.739002 C/S temperature (K) = 0.972856 0.881615 Pressure (GPa) = 0.026917 0.086908 Cell parameter : a (A) = 9.214890 9.217616 Cell parameter : b (A) = 9.215934 9.217119 Cell parameter : c (A) = 9.212809 9.217883 Cell angle : alpha (o) = 94.719700 94.731250 Cell angle : beta (o) = 94.716466 94.736280 Cell angle : gamma (o) = 94.735725 94.731755 Cell volume : (A**3) = 773.944656 774.666387 ** Time : 0.95500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357946 1.356061 Potential energy (eV) = -1541.019071 -1540.924487 Total energy (eV) = -1539.661125 -1539.568426 Temperature (K) = 300.157974 299.741196 C/S temperature (K) = 0.989197 0.882179 Pressure (GPa) = -0.002235 0.086441 Cell parameter : a (A) = 9.214909 9.217601 Cell parameter : b (A) = 9.216002 9.217113 Cell parameter : c (A) = 9.212762 9.217856 Cell angle : alpha (o) = 94.717042 94.731176 Cell angle : beta (o) = 94.718757 94.736188 Cell angle : gamma (o) = 94.736540 94.731780 Cell volume : (A**3) = 773.947435 774.662623 ** Time : 0.96000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356915 1.356065 Potential energy (eV) = -1541.090854 -1540.925353 Total energy (eV) = -1539.733939 -1539.569288 Temperature (K) = 299.929971 299.742179 C/S temperature (K) = 0.961319 0.882591 Pressure (GPa) = -0.023503 0.085869 Cell parameter : a (A) = 9.214925 9.217588 Cell parameter : b (A) = 9.216074 9.217107 Cell parameter : c (A) = 9.212646 9.217829 Cell angle : alpha (o) = 94.714441 94.731089 Cell angle : beta (o) = 94.719776 94.736102 Cell angle : gamma (o) = 94.738752 94.731816 Cell volume : (A**3) = 773.944274 774.658882 ** Time : 0.96500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356235 1.356066 Potential energy (eV) = -1541.052582 -1540.926012 Total energy (eV) = -1539.696347 -1539.569946 Temperature (K) = 299.779797 299.742374 C/S temperature (K) = 0.965586 0.883021 Pressure (GPa) = 0.008776 0.085470 Cell parameter : a (A) = 9.214900 9.217574 Cell parameter : b (A) = 9.216070 9.217102 Cell parameter : c (A) = 9.212625 9.217802 Cell angle : alpha (o) = 94.713274 94.730996 Cell angle : beta (o) = 94.718494 94.736011 Cell angle : gamma (o) = 94.739481 94.731856 Cell volume : (A**3) = 773.942163 774.655168 ** Time : 0.97000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356861 1.356070 Potential energy (eV) = -1541.034700 -1540.926573 Total energy (eV) = -1539.677839 -1539.570503 Temperature (K) = 299.918134 299.743280 C/S temperature (K) = 0.974093 0.883490 Pressure (GPa) = 0.050380 0.085288 Cell parameter : a (A) = 9.214930 9.217560 Cell parameter : b (A) = 9.216100 9.217097 Cell parameter : c (A) = 9.212620 9.217776 Cell angle : alpha (o) = 94.714610 94.730912 Cell angle : beta (o) = 94.715998 94.735908 Cell angle : gamma (o) = 94.739951 94.731898 Cell volume : (A**3) = 773.947713 774.651522 ** Time : 0.97500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357285 1.356076 Potential energy (eV) = -1541.049315 -1540.927202 Total energy (eV) = -1539.692030 -1539.571126 Temperature (K) = 300.011790 299.744657 C/S temperature (K) = 0.971790 0.883943 Pressure (GPa) = 0.049731 0.085105 Cell parameter : a (A) = 9.214986 9.217547 Cell parameter : b (A) = 9.216261 9.217093 Cell parameter : c (A) = 9.212549 9.217749 Cell angle : alpha (o) = 94.717955 94.730846 Cell angle : beta (o) = 94.713733 94.735794 Cell angle : gamma (o) = 94.740972 94.731944 Cell volume : (A**3) = 773.957364 774.647962 ** Time : 0.98000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357216 1.356082 Potential energy (eV) = -1541.110479 -1540.928137 Total energy (eV) = -1539.753264 -1539.572055 Temperature (K) = 299.996509 299.745942 C/S temperature (K) = 0.966579 0.884365 Pressure (GPa) = 0.024712 0.084796 Cell parameter : a (A) = 9.214953 9.217534 Cell parameter : b (A) = 9.216395 9.217089 Cell parameter : c (A) = 9.212541 9.217722 Cell angle : alpha (o) = 94.720615 94.730793 Cell angle : beta (o) = 94.712647 94.735676 Cell angle : gamma (o) = 94.740198 94.731986 Cell volume : (A**3) = 773.964141 774.644473 ** Time : 0.98500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357156 1.356087 Potential energy (eV) = -1541.136939 -1540.929197 Total energy (eV) = -1539.779783 -1539.573110 Temperature (K) = 299.983285 299.747147 C/S temperature (K) = 0.979464 0.884848 Pressure (GPa) = 0.005289 0.084392 Cell parameter : a (A) = 9.214890 9.217520 Cell parameter : b (A) = 9.216362 9.217085 Cell parameter : c (A) = 9.212641 9.217696 Cell angle : alpha (o) = 94.720331 94.730740 Cell angle : beta (o) = 94.713541 94.735564 Cell angle : gamma (o) = 94.737918 94.732016 Cell volume : (A**3) = 773.966537 774.641032 ** Time : 0.99000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356473 1.356089 Potential energy (eV) = -1541.137904 -1540.930251 Total energy (eV) = -1539.781431 -1539.574162 Temperature (K) = 299.832318 299.747577 C/S temperature (K) = 0.980298 0.885330 Pressure (GPa) = 0.009443 0.084014 Cell parameter : a (A) = 9.214926 9.217507 Cell parameter : b (A) = 9.216278 9.217081 Cell parameter : c (A) = 9.212700 9.217671 Cell angle : alpha (o) = 94.717921 94.730675 Cell angle : beta (o) = 94.716161 94.735466 Cell angle : gamma (o) = 94.737780 94.732045 Cell volume : (A**3) = 773.967430 774.637630 ** Time : 0.99500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356082 1.356089 Potential energy (eV) = -1541.075118 -1540.930979 Total energy (eV) = -1539.719035 -1539.574890 Temperature (K) = 299.746009 299.747569 C/S temperature (K) = 0.961171 0.885711 Pressure (GPa) = 0.034125 0.083763 Cell parameter : a (A) = 9.215018 9.217495 Cell parameter : b (A) = 9.216265 9.217077 Cell parameter : c (A) = 9.212687 9.217646 Cell angle : alpha (o) = 94.715322 94.730598 Cell angle : beta (o) = 94.718150 94.735379 Cell angle : gamma (o) = 94.739978 94.732085 Cell volume : (A**3) = 773.970948 774.634280 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356483 1.356091 Potential energy (eV) = -1541.019980 -1540.931424 Total energy (eV) = -1539.663497 -1539.575333 Temperature (K) = 299.834583 299.748004 C/S temperature (K) = 0.966226 0.886113 Pressure (GPa) = 0.058750 0.083637 Cell parameter : a (A) = 9.215070 9.217482 Cell parameter : b (A) = 9.216294 9.217073 Cell parameter : c (A) = 9.212695 9.217621 Cell angle : alpha (o) = 94.713575 94.730513 Cell angle : beta (o) = 94.717309 94.735288 Cell angle : gamma (o) = 94.741577 94.732133 Cell volume : (A**3) = 773.979605 774.631006 Molecular dynamics production : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369976 1.369976 Potential energy (eV) = -1541.055090 -1541.055090 Total energy (eV) = -1539.685114 -1539.685114 Temperature (K) = 302.816991 302.816991 C/S temperature (K) = 0.970090 0.970090 Pressure (GPa) = 0.014865 0.014865 Cell parameter : a (A) = 9.216145 9.216145 Cell parameter : b (A) = 9.217538 9.217538 Cell parameter : c (A) = 9.212287 9.212287 Cell angle : alpha (o) = 94.709906 94.709906 Cell angle : beta (o) = 94.650488 94.650488 Cell angle : gamma (o) = 94.763303 94.763303 Cell volume : (A**3) = 774.199229 774.199229 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373154 1.371565 Potential energy (eV) = -1541.120616 -1541.087853 Total energy (eV) = -1539.747462 -1539.716288 Temperature (K) = 303.519551 303.168271 C/S temperature (K) = 0.968193 0.969142 Pressure (GPa) = -0.069178 -0.027159 Cell parameter : a (A) = 9.219107 9.217626 Cell parameter : b (A) = 9.222314 9.219926 Cell parameter : c (A) = 9.207655 9.209971 Cell angle : alpha (o) = 94.788967 94.749437 Cell angle : beta (o) = 94.447671 94.549079 Cell angle : gamma (o) = 94.840441 94.801872 Cell volume : (A**3) = 774.507424 774.353326 ** Time : 0.01500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355112 1.366081 Potential energy (eV) = -1541.101476 -1541.092394 Total energy (eV) = -1539.746364 -1539.726313 Temperature (K) = 299.531501 301.956014 C/S temperature (K) = 0.962316 0.966866 Pressure (GPa) = -0.051086 -0.035141 Cell parameter : a (A) = 9.219152 9.218135 Cell parameter : b (A) = 9.228508 9.222787 Cell parameter : c (A) = 9.199911 9.206618 Cell angle : alpha (o) = 95.041096 94.846656 Cell angle : beta (o) = 94.191198 94.429786 Cell angle : gamma (o) = 94.917606 94.840450 Cell volume : (A**3) = 774.254702 774.320451 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356363 1.363651 Potential energy (eV) = -1540.940546 -1541.054432 Total energy (eV) = -1539.584183 -1539.690781 Temperature (K) = 299.807951 301.418999 C/S temperature (K) = 0.960554 0.965288 Pressure (GPa) = 0.063731 -0.010445 Cell parameter : a (A) = 9.211522 9.216481 Cell parameter : b (A) = 9.228577 9.224234 Cell parameter : c (A) = 9.201395 9.205312 Cell angle : alpha (o) = 95.392960 94.983232 Cell angle : beta (o) = 93.985357 94.318678 Cell angle : gamma (o) = 94.824070 94.836355 Cell volume : (A**3) = 773.616866 774.144555 ** Time : 0.02500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354077 1.361736 Potential energy (eV) = -1540.940883 -1541.031722 Total energy (eV) = -1539.586806 -1539.669986 Temperature (K) = 299.302708 300.995741 C/S temperature (K) = 0.963278 0.964886 Pressure (GPa) = 0.064444 0.004531 Cell parameter : a (A) = 9.202699 9.213725 Cell parameter : b (A) = 9.219481 9.223284 Cell parameter : c (A) = 9.217182 9.207686 Cell angle : alpha (o) = 95.666120 95.119810 Cell angle : beta (o) = 93.914046 94.237752 Cell angle : gamma (o) = 94.547804 94.778645 Cell volume : (A**3) = 773.467161 774.009076 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354636 1.360553 Potential energy (eV) = -1541.136466 -1541.049179 Total energy (eV) = -1539.781831 -1539.688627 Temperature (K) = 299.426272 300.734162 C/S temperature (K) = 0.959995 0.964071 Pressure (GPa) = -0.076350 -0.008950 Cell parameter : a (A) = 9.203900 9.212088 Cell parameter : b (A) = 9.207868 9.220714 Cell parameter : c (A) = 9.231136 9.211594 Cell angle : alpha (o) = 95.747850 95.224483 Cell angle : beta (o) = 93.987645 94.196067 Cell angle : gamma (o) = 94.361264 94.709081 Cell volume : (A**3) = 773.784977 773.971726 ** Time : 0.03500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365025 1.361192 Potential energy (eV) = -1541.177410 -1541.067498 Total energy (eV) = -1539.812385 -1539.706306 Temperature (K) = 301.722760 300.875391 C/S temperature (K) = 0.946682 0.961587 Pressure (GPa) = -0.089681 -0.020486 Cell parameter : a (A) = 9.214251 9.212397 Cell parameter : b (A) = 9.199055 9.217620 Cell parameter : c (A) = 9.227097 9.213809 Cell angle : alpha (o) = 95.636406 95.283329 Cell angle : beta (o) = 94.098573 94.182140 Cell angle : gamma (o) = 94.448028 94.671788 Cell volume : (A**3) = 773.515882 773.906606 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366829 1.361896 Potential energy (eV) = -1541.003567 -1541.059507 Total energy (eV) = -1539.636738 -1539.697610 Temperature (K) = 302.121504 301.031155 C/S temperature (K) = 0.977110 0.963527 Pressure (GPa) = 0.084126 -0.007431 Cell parameter : a (A) = 9.224321 9.213887 Cell parameter : b (A) = 9.194120 9.214683 Cell parameter : c (A) = 9.210527 9.213399 Cell angle : alpha (o) = 95.415846 95.299894 Cell angle : beta (o) = 94.118659 94.174204 Cell angle : gamma (o) = 94.672548 94.671883 Cell volume : (A**3) = 772.576176 773.740302 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354056 1.361025 Potential energy (eV) = -1540.787470 -1541.029280 Total energy (eV) = -1539.433413 -1539.668255 Temperature (K) = 299.298185 300.838603 C/S temperature (K) = 0.964017 0.963582 Pressure (GPa) = 0.185092 0.013958 Cell parameter : a (A) = 9.229250 9.215594 Cell parameter : b (A) = 9.197968 9.212825 Cell parameter : c (A) = 9.197497 9.211632 Cell angle : alpha (o) = 95.250903 95.294450 Cell angle : beta (o) = 94.031766 94.158378 Cell angle : gamma (o) = 94.844996 94.691118 Cell volume : (A**3) = 772.324267 773.582965 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366478 1.361571 Potential energy (eV) = -1540.706948 -1540.997047 Total energy (eV) = -1539.340470 -1539.635477 Temperature (K) = 302.043967 300.959139 C/S temperature (K) = 0.937720 0.960996 Pressure (GPa) = 0.024096 0.014952 Cell parameter : a (A) = 9.224895 9.216524 Cell parameter : b (A) = 9.215922 9.213135 Cell parameter : c (A) = 9.198098 9.210278 Cell angle : alpha (o) = 95.270027 95.292008 Cell angle : beta (o) = 93.923465 94.134887 Cell angle : gamma (o) = 94.908400 94.712846 Cell volume : (A**3) = 773.526859 773.577354 ** Time : 0.05500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356713 1.361129 Potential energy (eV) = -1540.871609 -1540.985644 Total energy (eV) = -1539.514896 -1539.624515 Temperature (K) = 299.885417 300.861528 C/S temperature (K) = 0.964543 0.961318 Pressure (GPa) = -0.222626 -0.006669 Cell parameter : a (A) = 9.202398 9.215240 Cell parameter : b (A) = 9.240400 9.215614 Cell parameter : c (A) = 9.212971 9.210523 Cell angle : alpha (o) = 95.407570 95.302514 Cell angle : beta (o) = 93.899626 94.113499 Cell angle : gamma (o) = 94.824986 94.723041 Cell volume : (A**3) = 774.883623 773.696106 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367260 1.361640 Potential energy (eV) = -1541.047426 -1540.990792 Total energy (eV) = -1539.680167 -1539.629152 Temperature (K) = 302.216619 300.974452 C/S temperature (K) = 0.962286 0.961399 Pressure (GPa) = -0.214767 -0.024015 Cell parameter : a (A) = 9.163751 9.210949 Cell parameter : b (A) = 9.255780 9.218961 Cell parameter : c (A) = 9.230567 9.212194 Cell angle : alpha (o) = 95.457056 95.315392 Cell angle : beta (o) = 94.052011 94.108375 Cell angle : gamma (o) = 94.598543 94.712666 Cell volume : (A**3) = 774.436260 773.757785 ** Time : 0.06500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359156 1.361449 Potential energy (eV) = -1541.245446 -1541.010381 Total energy (eV) = -1539.886290 -1539.648932 Temperature (K) = 300.425451 300.932221 C/S temperature (K) = 0.933441 0.959248 Pressure (GPa) = 0.069817 -0.016859 Cell parameter : a (A) = 9.133160 9.204965 Cell parameter : b (A) = 9.257235 9.221905 Cell parameter : c (A) = 9.233009 9.213795 Cell angle : alpha (o) = 95.270008 95.311901 Cell angle : beta (o) = 94.403829 94.131102 Cell angle : gamma (o) = 94.408100 94.689238 Cell volume : (A**3) = 772.262780 773.642785 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352813 1.360832 Potential energy (eV) = -1541.206913 -1541.024419 Total energy (eV) = -1539.854100 -1539.663587 Temperature (K) = 299.023271 300.795868 C/S temperature (K) = 0.924297 0.956752 Pressure (GPa) = 0.332963 0.008096 Cell parameter : a (A) = 9.139004 9.200254 Cell parameter : b (A) = 9.248205 9.223784 Cell parameter : c (A) = 9.217352 9.214049 Cell angle : alpha (o) = 94.828110 95.277345 Cell angle : beta (o) = 94.865142 94.183534 Cell angle : gamma (o) = 94.428326 94.670601 Cell volume : (A**3) = 770.687345 773.431682 ** Time : 0.07500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.383143 1.362319 Potential energy (eV) = -1540.680321 -1541.001479 Total energy (eV) = -1539.297178 -1539.639160 Temperature (K) = 305.727422 301.124638 C/S temperature (K) = 0.860663 0.950346 Pressure (GPa) = 0.273468 0.025776 Cell parameter : a (A) = 9.190369 9.199595 Cell parameter : b (A) = 9.226776 9.223983 Cell parameter : c (A) = 9.201880 9.213238 Cell angle : alpha (o) = 94.207351 95.206012 Cell angle : beta (o) = 95.317381 94.259124 Cell angle : gamma (o) = 94.614702 94.666875 Cell volume : (A**3) = 771.847533 773.326072 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.381405 1.363512 Potential energy (eV) = -1540.125793 -1540.946749 Total energy (eV) = -1538.744388 -1539.583237 Temperature (K) = 305.343302 301.388305 C/S temperature (K) = 0.821182 0.942273 Pressure (GPa) = -0.226805 0.009888 Cell parameter : a (A) = 9.270250 9.204011 Cell parameter : b (A) = 9.187403 9.221697 Cell parameter : c (A) = 9.202759 9.212583 Cell angle : alpha (o) = 93.557342 95.102970 Cell angle : beta (o) = 95.751310 94.352385 Cell angle : gamma (o) = 94.828142 94.676954 Cell volume : (A**3) = 775.115766 773.437928 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360733 1.363349 Potential energy (eV) = -1539.898927 -1540.885112 Total energy (eV) = -1538.538195 -1539.521764 Temperature (K) = 300.773917 301.352164 C/S temperature (K) = 0.818187 0.934974 Pressure (GPa) = -0.634638 -0.028041 Cell parameter : a (A) = 9.340277 9.212026 Cell parameter : b (A) = 9.127609 9.216162 Cell parameter : c (A) = 9.214201 9.212678 Cell angle : alpha (o) = 93.023603 94.980654 Cell angle : beta (o) = 96.252298 94.464145 Cell angle : gamma (o) = 94.975325 94.694505 Cell volume : (A**3) = 776.400886 773.612220 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346242 1.362398 Potential energy (eV) = -1539.927179 -1540.831894 Total energy (eV) = -1538.580938 -1539.469495 Temperature (K) = 297.570852 301.142091 C/S temperature (K) = 0.819952 0.928584 Pressure (GPa) = -0.267810 -0.041493 Cell parameter : a (A) = 9.365994 9.220580 Cell parameter : b (A) = 9.056069 9.207268 Cell parameter : c (A) = 9.223824 9.213297 Cell angle : alpha (o) = 92.633763 94.850271 Cell angle : beta (o) = 96.856875 94.597074 Cell angle : gamma (o) = 94.988234 94.710823 Cell volume : (A**3) = 772.562577 773.553906 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350873 1.361792 Potential energy (eV) = -1540.094585 -1540.793088 Total energy (eV) = -1538.743712 -1539.431296 Temperature (K) = 298.594553 301.008010 C/S temperature (K) = 0.813487 0.922526 Pressure (GPa) = 0.522012 -0.012136 Cell parameter : a (A) = 9.348628 9.227320 Cell parameter : b (A) = 9.003098 9.196522 Cell parameter : c (A) = 9.232646 9.214316 Cell angle : alpha (o) = 92.285764 94.715297 Cell angle : beta (o) = 97.473207 94.748450 Cell angle : gamma (o) = 94.867916 94.719091 Cell volume : (A**3) = 766.680316 773.192138 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367813 1.362093 Potential energy (eV) = -1540.417940 -1540.774331 Total energy (eV) = -1539.050127 -1539.412238 Temperature (K) = 302.338986 301.074559 C/S temperature (K) = 0.816330 0.917216 Pressure (GPa) = 0.650403 0.020964 Cell parameter : a (A) = 9.316453 9.231776 Cell parameter : b (A) = 9.005910 9.186992 Cell parameter : c (A) = 9.245588 9.215879 Cell angle : alpha (o) = 91.874496 94.573257 Cell angle : beta (o) = 97.932997 94.907677 Cell angle : gamma (o) = 94.739086 94.720091 Cell volume : (A**3) = 764.918412 772.778452 ** Time : 0.10500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355305 1.361770 Potential energy (eV) = -1540.826098 -1540.776796 Total energy (eV) = -1539.470793 -1539.415026 Temperature (K) = 299.574123 301.003110 C/S temperature (K) = 0.846025 0.913826 Pressure (GPa) = -0.128088 0.013782 Cell parameter : a (A) = 9.283313 9.234230 Cell parameter : b (A) = 9.071073 9.181472 Cell parameter : c (A) = 9.252560 9.217626 Cell angle : alpha (o) = 91.440876 94.424096 Cell angle : beta (o) = 98.121735 95.060727 Cell angle : gamma (o) = 94.736512 94.720873 Cell volume : (A**3) = 768.170233 772.559013 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350776 1.361270 Potential energy (eV) = -1540.846052 -1540.779944 Total energy (eV) = -1539.495277 -1539.418674 Temperature (K) = 298.573038 300.892652 C/S temperature (K) = 0.874320 0.912030 Pressure (GPa) = -0.665239 -0.017122 Cell parameter : a (A) = 9.234030 9.234221 Cell parameter : b (A) = 9.163830 9.180670 Cell parameter : c (A) = 9.234150 9.218377 Cell angle : alpha (o) = 91.180004 94.276637 Cell angle : beta (o) = 98.054134 95.196791 Cell angle : gamma (o) = 94.853716 94.726911 Cell volume : (A**3) = 770.486323 772.464800 ** Time : 0.11500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356599 1.361067 Potential energy (eV) = -1540.312912 -1540.759638 Total energy (eV) = -1538.956314 -1539.398571 Temperature (K) = 299.860130 300.847760 C/S temperature (K) = 0.820492 0.908050 Pressure (GPa) = -0.196717 -0.024991 Cell parameter : a (A) = 9.159507 9.230973 Cell parameter : b (A) = 9.244192 9.183432 Cell parameter : c (A) = 9.191494 9.217208 Cell angle : alpha (o) = 91.298467 94.147152 Cell angle : beta (o) = 97.817406 95.310731 Cell angle : gamma (o) = 94.967928 94.737390 Cell volume : (A**3) = 767.667425 772.256218 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363084 1.361151 Potential energy (eV) = -1539.550608 -1540.709262 Total energy (eV) = -1538.187524 -1539.348111 Temperature (K) = 301.293553 300.866334 C/S temperature (K) = 0.711924 0.899879 Pressure (GPa) = 0.583909 0.000245 Cell parameter : a (A) = 9.085819 9.224925 Cell parameter : b (A) = 9.299093 9.188251 Cell parameter : c (A) = 9.155615 9.214642 Cell angle : alpha (o) = 91.867889 94.052183 Cell angle : beta (o) = 97.469495 95.400680 Cell angle : gamma (o) = 94.970745 94.747113 Cell volume : (A**3) = 763.354409 771.885310 ** Time : 0.12500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.378175 1.361832 Potential energy (eV) = -1539.122348 -1540.645785 Total energy (eV) = -1537.744173 -1539.283954 Temperature (K) = 304.629340 301.016855 C/S temperature (K) = 0.581822 0.887156 Pressure (GPa) = 0.572065 0.023118 Cell parameter : a (A) = 9.053962 9.218086 Cell parameter : b (A) = 9.329676 9.193908 Cell parameter : c (A) = 9.155986 9.212296 Cell angle : alpha (o) = 92.786264 94.001546 Cell angle : beta (o) = 97.008465 95.464991 Cell angle : gamma (o) = 94.830212 94.750437 Cell volume : (A**3) = 763.549067 771.551860 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.384127 1.362689 Potential energy (eV) = -1539.222737 -1540.591053 Total energy (eV) = -1537.838610 -1539.228363 Temperature (K) = 305.944871 301.206394 C/S temperature (K) = 0.587722 0.875640 Pressure (GPa) = -0.177815 0.015255 Cell parameter : a (A) = 9.080594 9.212798 Cell parameter : b (A) = 9.324050 9.198913 Cell parameter : c (A) = 9.186470 9.211302 Cell angle : alpha (o) = 93.845878 93.995559 Cell angle : beta (o) = 96.409468 95.501317 Cell angle : gamma (o) = 94.577418 94.743783 Cell volume : (A**3) = 768.202321 771.423031 ** Time : 0.13500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.381406 1.363382 Potential energy (eV) = -1539.253051 -1540.541497 Total energy (eV) = -1537.871645 -1539.178115 Temperature (K) = 305.343600 301.359623 C/S temperature (K) = 0.658874 0.867611 Pressure (GPa) = -0.602292 -0.007681 Cell parameter : a (A) = 9.149519 9.210454 Cell parameter : b (A) = 9.264181 9.201331 Cell parameter : c (A) = 9.212121 9.211333 Cell angle : alpha (o) = 94.835128 94.026654 Cell angle : beta (o) = 95.665473 95.507397 Cell angle : gamma (o) = 94.279424 94.726584 Cell volume : (A**3) = 771.552381 771.427822 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.380172 1.363982 Potential energy (eV) = -1538.531091 -1540.469697 Total energy (eV) = -1537.150919 -1539.105715 Temperature (K) = 305.070834 301.492167 C/S temperature (K) = 0.657891 0.860121 Pressure (GPa) = -0.150157 -0.012782 Cell parameter : a (A) = 9.237588 9.211423 Cell parameter : b (A) = 9.157976 9.199782 Cell parameter : c (A) = 9.209277 9.211259 Cell angle : alpha (o) = 95.611173 94.083244 Cell angle : beta (o) = 94.817281 95.482750 Cell angle : gamma (o) = 94.006634 94.700872 Cell volume : (A**3) = 770.212230 771.384408 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367019 1.364087 Potential energy (eV) = -1537.261200 -1540.359059 Total energy (eV) = -1535.894180 -1538.994972 Temperature (K) = 302.163537 301.515317 C/S temperature (K) = 0.600090 0.851155 Pressure (GPa) = 0.487326 0.004422 Cell parameter : a (A) = 9.334474 9.215667 Cell parameter : b (A) = 9.048089 9.194552 Cell parameter : c (A) = 9.189354 9.210504 Cell angle : alpha (o) = 96.138651 94.154120 Cell angle : beta (o) = 93.977323 95.430839 Cell angle : gamma (o) = 93.808126 94.670087 Cell volume : (A**3) = 767.680568 771.256690 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340738 1.363309 Potential energy (eV) = -1536.596090 -1540.233627 Total energy (eV) = -1535.255353 -1538.870318 Temperature (K) = 296.354274 301.343283 C/S temperature (K) = 0.548999 0.841083 Pressure (GPa) = 0.316093 0.014805 Cell parameter : a (A) = 9.428678 9.222767 Cell parameter : b (A) = 8.979911 9.187397 Cell parameter : c (A) = 9.178097 9.209424 Cell angle : alpha (o) = 96.495191 94.232155 Cell angle : beta (o) = 93.307670 95.360066 Cell angle : gamma (o) = 93.708786 94.638044 Cell volume : (A**3) = 768.834321 771.175944 ** Time : 0.15500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.319011 1.361880 Potential energy (eV) = -1537.426592 -1540.143077 Total energy (eV) = -1536.107580 -1538.781198 Temperature (K) = 291.551890 301.027431 C/S temperature (K) = 0.543187 0.831473 Pressure (GPa) = -0.485076 -0.001385 Cell parameter : a (A) = 9.486226 9.231266 Cell parameter : b (A) = 8.965974 9.180254 Cell parameter : c (A) = 9.180433 9.208488 Cell angle : alpha (o) = 96.822245 94.315707 Cell angle : beta (o) = 92.935237 95.281846 Cell angle : gamma (o) = 93.719702 94.608420 Cell volume : (A**3) = 772.294926 771.212040 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.326674 1.360779 Potential energy (eV) = -1539.200989 -1540.113637 Total energy (eV) = -1537.874315 -1538.752858 Temperature (K) = 293.245615 300.784250 C/S temperature (K) = 0.662942 0.826207 Pressure (GPa) = -0.665255 -0.022131 Cell parameter : a (A) = 9.465808 9.238595 Cell parameter : b (A) = 8.991251 9.174348 Cell parameter : c (A) = 9.178711 9.207558 Cell angle : alpha (o) = 97.232388 94.406853 Cell angle : beta (o) = 92.855766 95.206031 Cell angle : gamma (o) = 93.851749 94.584774 Cell volume : (A**3) = 771.887714 771.233155 ** Time : 0.16500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.382351 1.361433 Potential energy (eV) = -1540.153789 -1540.114854 Total energy (eV) = -1538.771439 -1538.753421 Temperature (K) = 305.552324 300.928737 C/S temperature (K) = 0.689542 0.822065 Pressure (GPa) = 0.331104 -0.011579 Cell parameter : a (A) = 9.363533 9.242381 Cell parameter : b (A) = 9.052193 9.170646 Cell parameter : c (A) = 9.166482 9.206313 Cell angle : alpha (o) = 97.728933 94.507522 Cell angle : beta (o) = 92.897858 95.136086 Cell angle : gamma (o) = 94.114810 94.570533 Cell volume : (A**3) = 766.486666 771.089322 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.409167 1.362837 Potential energy (eV) = -1539.097237 -1540.084924 Total energy (eV) = -1537.688071 -1538.722087 Temperature (K) = 311.479694 301.239059 C/S temperature (K) = 0.675179 0.817745 Pressure (GPa) = 1.135890 0.022132 Cell parameter : a (A) = 9.225368 9.241881 Cell parameter : b (A) = 9.169677 9.170618 Cell parameter : c (A) = 9.168121 9.205190 Cell angle : alpha (o) = 98.210476 94.616433 Cell angle : beta (o) = 92.791995 95.067143 Cell angle : gamma (o) = 94.457803 94.567217 Cell volume : (A**3) = 763.886056 770.877461 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.389084 1.363587 Potential energy (eV) = -1536.264950 -1539.975782 Total energy (eV) = -1534.875866 -1538.612195 Temperature (K) = 307.040720 301.404821 C/S temperature (K) = 0.632975 0.812466 Pressure (GPa) = 0.499688 0.035602 Cell parameter : a (A) = 9.097890 9.237767 Cell parameter : b (A) = 9.342317 9.175523 Cell parameter : c (A) = 9.208790 9.205293 Cell angle : alpha (o) = 98.590114 94.729966 Cell angle : beta (o) = 92.359967 94.989795 Cell angle : gamma (o) = 94.722675 94.571659 Cell volume : (A**3) = 770.160239 770.856969 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373200 1.363854 Potential energy (eV) = -1532.627160 -1539.771653 Total energy (eV) = -1531.253959 -1538.407799 Temperature (K) = 303.529772 301.463847 C/S temperature (K) = 0.559984 0.805453 Pressure (GPa) = -0.740079 0.013596 Cell parameter : a (A) = 8.987946 9.230827 Cell parameter : b (A) = 9.513031 9.184899 Cell parameter : c (A) = 9.280791 9.207390 Cell angle : alpha (o) = 98.906705 94.845987 Cell angle : beta (o) = 91.661835 94.897351 Cell angle : gamma (o) = 94.788409 94.577680 Cell volume : (A**3) = 780.518378 771.125342 ** Time : 0.18500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353743 1.363581 Potential energy (eV) = -1530.148692 -1539.511573 Total energy (eV) = -1528.794949 -1538.147993 Temperature (K) = 299.228867 301.403442 C/S temperature (K) = 0.486861 0.796842 Pressure (GPa) = -1.284767 -0.021566 Cell parameter : a (A) = 8.883207 9.221432 Cell parameter : b (A) = 9.605905 9.196277 Cell parameter : c (A) = 9.353595 9.211341 Cell angle : alpha (o) = 99.277097 94.965747 Cell angle : beta (o) = 90.926465 94.790030 Cell angle : gamma (o) = 94.700982 94.581012 Cell volume : (A**3) = 784.714043 771.492604 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.335278 1.362836 Potential energy (eV) = -1530.396811 -1539.271711 Total energy (eV) = -1529.061534 -1537.908875 Temperature (K) = 295.147401 301.238810 C/S temperature (K) = 0.463693 0.788075 Pressure (GPa) = -0.736309 -0.040559 Cell parameter : a (A) = 8.788470 9.210038 Cell parameter : b (A) = 9.583230 9.206460 Cell parameter : c (A) = 9.402948 9.216384 Cell angle : alpha (o) = 99.722231 95.090917 Cell angle : beta (o) = 90.369910 94.673711 Cell angle : gamma (o) = 94.584203 94.581096 Cell volume : (A**3) = 777.903192 771.661303 ** Time : 0.19500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.332176 1.362050 Potential energy (eV) = -1533.038549 -1539.111886 Total energy (eV) = -1531.706374 -1537.749837 Temperature (K) = 294.461779 301.065039 C/S temperature (K) = 0.541919 0.781763 Pressure (GPa) = 0.426581 -0.029249 Cell parameter : a (A) = 8.736697 9.197901 Cell parameter : b (A) = 9.468117 9.213169 Cell parameter : c (A) = 9.422371 9.221665 Cell angle : alpha (o) = 100.045641 95.217961 Cell angle : beta (o) = 90.055435 94.555294 Cell angle : gamma (o) = 94.539258 94.580023 Cell volume : (A**3) = 764.976037 771.489886 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344518 1.361611 Potential energy (eV) = -1536.409007 -1539.044314 Total energy (eV) = -1535.064489 -1537.682703 Temperature (K) = 297.189837 300.968159 C/S temperature (K) = 0.631156 0.777998 Pressure (GPa) = 1.230851 0.001903 Cell parameter : a (A) = 8.772765 9.187273 Cell parameter : b (A) = 9.321913 9.215888 Cell parameter : c (A) = 9.412436 9.226435 Cell angle : alpha (o) = 99.911140 95.335291 Cell angle : beta (o) = 89.894036 94.438762 Cell angle : gamma (o) = 94.665522 94.582161 Cell volume : (A**3) = 755.681087 771.094666 ** Time : 0.20500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364643 1.361685 Potential energy (eV) = -1538.542782 -1539.032082 Total energy (eV) = -1537.178138 -1537.670397 Temperature (K) = 301.638329 300.984505 C/S temperature (K) = 0.662449 0.775180 Pressure (GPa) = 0.967154 0.025444 Cell parameter : a (A) = 8.920906 9.180776 Cell parameter : b (A) = 9.198773 9.215470 Cell parameter : c (A) = 9.370550 9.229950 Cell angle : alpha (o) = 99.115542 95.427492 Cell angle : beta (o) = 89.829910 94.326351 Cell angle : gamma (o) = 95.067343 94.593995 Cell volume : (A**3) = 756.234013 770.732211 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.406309 1.362748 Potential energy (eV) = -1537.678937 -1538.999864 Total energy (eV) = -1536.272628 -1537.637116 Temperature (K) = 310.848068 301.219352 C/S temperature (K) = 0.513978 0.768961 Pressure (GPa) = 0.036359 0.025430 Cell parameter : a (A) = 9.155273 9.180169 Cell parameter : b (A) = 9.112348 9.213015 Cell parameter : c (A) = 9.299207 9.231599 Cell angle : alpha (o) = 97.815704 95.484354 Cell angle : beta (o) = 90.056424 94.224686 Cell angle : gamma (o) = 95.726159 94.620951 Cell volume : (A**3) = 764.670783 770.587892 ** Time : 0.21500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.409462 1.363834 Potential energy (eV) = -1533.784229 -1538.878570 Total energy (eV) = -1532.374766 -1537.514736 Temperature (K) = 311.545009 301.459483 C/S temperature (K) = 0.403759 0.760468 Pressure (GPa) = -0.575374 0.011166 Cell parameter : a (A) = 9.401878 9.185325 Cell parameter : b (A) = 9.040632 9.209006 Cell parameter : c (A) = 9.222392 9.231385 Cell angle : alpha (o) = 96.434159 95.506443 Cell angle : beta (o) = 90.961459 94.148797 Cell angle : gamma (o) = 96.394714 94.662201 Cell volume : (A**3) = 773.769447 770.661881 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.383335 1.364277 Potential energy (eV) = -1528.632597 -1538.645707 Total energy (eV) = -1527.249261 -1537.281430 Temperature (K) = 305.769967 301.557449 C/S temperature (K) = 0.283328 0.749623 Pressure (GPa) = -0.492494 -0.000345 Cell parameter : a (A) = 9.579168 9.194276 Cell parameter : b (A) = 8.962903 9.203413 Cell parameter : c (A) = 9.183369 9.230293 Cell angle : alpha (o) = 95.310231 95.501983 Cell angle : beta (o) = 92.768973 94.117438 Cell angle : gamma (o) = 96.706754 94.708668 Cell volume : (A**3) = 778.307133 770.835637 ** Time : 0.22500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358010 1.364138 Potential energy (eV) = -1524.683417 -1538.335434 Total energy (eV) = -1523.325407 -1536.971296 Temperature (K) = 300.172123 301.526664 C/S temperature (K) = 0.257551 0.738689 Pressure (GPa) = -0.289398 -0.006768 Cell parameter : a (A) = 9.642660 9.204240 Cell parameter : b (A) = 8.886173 9.196363 Cell parameter : c (A) = 9.217609 9.230011 Cell angle : alpha (o) = 94.506446 95.479860 Cell angle : beta (o) = 95.293049 94.143562 Cell angle : gamma (o) = 96.375525 94.745710 Cell volume : (A**3) = 778.437163 771.004560 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345707 1.363737 Potential energy (eV) = -1523.150862 -1538.005335 Total energy (eV) = -1521.805155 -1536.641597 Temperature (K) = 297.452778 301.438101 C/S temperature (K) = 0.339138 0.730003 Pressure (GPa) = -0.325588 -0.013722 Cell parameter : a (A) = 9.590997 9.212648 Cell parameter : b (A) = 8.834432 9.188495 Cell parameter : c (A) = 9.315619 9.231872 Cell angle : alpha (o) = 93.880699 95.445096 Cell angle : beta (o) = 98.000226 94.227403 Cell angle : gamma (o) = 95.297317 94.757701 Cell volume : (A**3) = 775.701514 771.106668 ** Time : 0.23500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359311 1.363643 Potential energy (eV) = -1523.242834 -1537.691239 Total energy (eV) = -1521.883523 -1536.327596 Temperature (K) = 300.459643 301.417283 C/S temperature (K) = 0.466505 0.724396 Pressure (GPa) = -0.146189 -0.016637 Cell parameter : a (A) = 9.451916 9.217739 Cell parameter : b (A) = 8.836456 9.181005 Cell parameter : c (A) = 9.410997 9.235684 Cell angle : alpha (o) = 93.177935 95.396859 Cell angle : beta (o) = 100.223708 94.354984 Cell angle : gamma (o) = 93.635268 94.733819 Cell volume : (A**3) = 770.201532 771.087409 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.401882 1.364440 Potential energy (eV) = -1523.225807 -1537.389876 Total energy (eV) = -1521.823924 -1536.025436 Temperature (K) = 309.869601 301.593373 C/S temperature (K) = 0.566037 0.721097 Pressure (GPa) = 0.575536 -0.004434 Cell parameter : a (A) = 9.277455 9.218983 Cell parameter : b (A) = 8.929904 9.175774 Cell parameter : c (A) = 9.422471 9.239575 Cell angle : alpha (o) = 92.173389 95.329703 Cell angle : beta (o) = 101.454321 94.502887 Cell angle : gamma (o) = 91.869954 94.674156 Cell volume : (A**3) = 763.880644 770.937268 ** Time : 0.24500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.439839 1.365979 Potential energy (eV) = -1520.857561 -1537.052482 Total energy (eV) = -1519.417722 -1535.686503 Temperature (K) = 318.259331 301.933494 C/S temperature (K) = 0.530997 0.717218 Pressure (GPa) = 1.286022 0.021894 Cell parameter : a (A) = 9.132389 9.217216 Cell parameter : b (A) = 9.149701 9.175242 Cell parameter : c (A) = 9.319776 9.241212 Cell angle : alpha (o) = 90.945008 95.240219 Cell angle : beta (o) = 101.607133 94.647871 Cell angle : gamma (o) = 90.611975 94.591254 Cell volume : (A**3) = 762.640787 770.767952 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.444864 1.367556 Potential energy (eV) = -1514.395677 -1536.599346 Total energy (eV) = -1512.950813 -1535.231789 Temperature (K) = 319.370142 302.282227 C/S temperature (K) = 0.509548 0.713064 Pressure (GPa) = 1.199540 0.045183 Cell parameter : a (A) = 9.064672 9.214165 Cell parameter : b (A) = 9.486167 9.181460 Cell parameter : c (A) = 9.148998 9.239368 Cell angle : alpha (o) = 89.983701 95.135089 Cell angle : beta (o) = 101.031039 94.775535 Cell angle : gamma (o) = 90.238571 94.504200 Cell volume : (A**3) = 772.170790 770.796009 ** Time : 0.25500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.378808 1.367777 Potential energy (eV) = -1507.844758 -1536.035530 Total energy (eV) = -1506.465950 -1534.667753 Temperature (K) = 304.769199 302.330992 C/S temperature (K) = 0.536027 0.709593 Pressure (GPa) = -0.230788 0.038677 Cell parameter : a (A) = 9.080244 9.211539 Cell parameter : b (A) = 9.847227 9.194514 Cell parameter : c (A) = 8.996125 9.234598 Cell angle : alpha (o) = 89.858924 95.031635 Cell angle : beta (o) = 100.149177 94.880900 Cell angle : gamma (o) = 90.737741 94.430348 Cell volume : (A**3) = 791.738001 771.206637 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.252019 1.365551 Potential energy (eV) = -1511.040158 -1535.554850 Total energy (eV) = -1509.788139 -1534.189299 Temperature (K) = 276.743997 301.838934 C/S temperature (K) = 0.400273 0.703644 Pressure (GPa) = -2.548770 -0.011877 Cell parameter : a (A) = 9.129851 9.209968 Cell parameter : b (A) = 10.067512 9.211303 Cell parameter : c (A) = 8.918024 9.228510 Cell angle : alpha (o) = 90.786399 94.949996 Cell angle : beta (o) = 99.154585 94.963087 Cell angle : gamma (o) = 91.836081 94.380458 Cell volume : (A**3) = 808.695668 771.927579 ** Time : 0.26500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.185034 1.362145 Potential energy (eV) = -1524.449594 -1535.345317 Total energy (eV) = -1523.264560 -1533.983172 Temperature (K) = 261.937882 301.086084 C/S temperature (K) = 0.368876 0.697328 Pressure (GPa) = -3.466330 -0.077156 Cell parameter : a (A) = 9.122929 9.208326 Cell parameter : b (A) = 9.999059 9.226166 Cell parameter : c (A) = 8.906458 9.222434 Cell angle : alpha (o) = 92.617549 94.905987 Cell angle : beta (o) = 98.178643 95.023757 Cell angle : gamma (o) = 93.123074 94.356734 Cell volume : (A**3) = 801.821978 772.491625 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.300464 1.361003 Potential energy (eV) = -1535.274054 -1535.343997 Total energy (eV) = -1533.973590 -1533.982994 Temperature (K) = 287.452308 300.833607 C/S temperature (K) = 0.240462 0.688868 Pressure (GPa) = 0.237538 -0.074858 Cell parameter : a (A) = 9.021946 9.204874 Cell parameter : b (A) = 9.641841 9.233864 Cell parameter : c (A) = 8.943117 9.217261 Cell angle : alpha (o) = 94.881447 94.905533 Cell angle : beta (o) = 97.360838 95.067037 Cell angle : gamma (o) = 94.057518 94.351193 Cell volume : (A**3) = 766.106560 772.373383 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.516371 1.363828 Potential energy (eV) = -1533.817334 -1535.316240 Total energy (eV) = -1532.300963 -1533.952412 Temperature (K) = 335.175906 301.458012 C/S temperature (K) = 0.402654 0.683664 Pressure (GPa) = 6.419553 0.040199 Cell parameter : a (A) = 8.954229 9.200317 Cell parameter : b (A) = 9.201613 9.233277 Cell parameter : c (A) = 9.086877 9.214890 Cell angle : alpha (o) = 96.743447 94.938949 Cell angle : beta (o) = 96.503751 95.093159 Cell angle : gamma (o) = 94.239539 94.349163 Cell volume : (A**3) = 735.841401 771.709165 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.405240 1.364567 Potential energy (eV) = -1526.257156 -1535.154470 Total energy (eV) = -1524.851916 -1533.789903 Temperature (K) = 310.611775 301.621472 C/S temperature (K) = 0.719264 0.684299 Pressure (GPa) = 5.241600 0.132163 Cell parameter : a (A) = 9.105396 9.198622 Cell parameter : b (A) = 8.942059 9.228077 Cell parameter : c (A) = 9.400610 9.218207 Cell angle : alpha (o) = 97.436302 94.983545 Cell angle : beta (o) = 95.189037 95.094871 Cell angle : gamma (o) = 93.930278 94.341683 Cell volume : (A**3) = 753.359181 771.381487 ** Time : 0.28500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.334161 1.364034 Potential energy (eV) = -1519.265558 -1534.875717 Total energy (eV) = -1517.931397 -1533.511684 Temperature (K) = 294.900522 301.503561 C/S temperature (K) = 0.907729 0.688219 Pressure (GPa) = -1.998392 0.085198 Cell parameter : a (A) = 9.454316 9.203108 Cell parameter : b (A) = 8.912731 9.222545 Cell parameter : c (A) = 9.764547 9.227792 Cell angle : alpha (o) = 96.766585 95.014826 Cell angle : beta (o) = 93.432188 95.065701 Cell angle : gamma (o) = 93.755084 94.331392 Cell volume : (A**3) = 813.413659 772.118893 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.307318 1.363056 Potential energy (eV) = -1517.158539 -1534.570249 Total energy (eV) = -1515.851221 -1533.207193 Temperature (K) = 288.967191 301.287416 C/S temperature (K) = 0.718832 0.688747 Pressure (GPa) = -6.615998 -0.034765 Cell parameter : a (A) = 9.749842 9.212534 Cell parameter : b (A) = 8.954798 9.217928 Cell parameter : c (A) = 9.910585 9.239564 Cell angle : alpha (o) = 95.205016 95.018105 Cell angle : beta (o) = 91.837342 95.010040 Cell angle : gamma (o) = 94.138908 94.328073 Cell volume : (A**3) = 858.807149 773.613518 ** Time : 0.29500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292943 1.361867 Potential energy (eV) = -1523.312184 -1534.379434 Total energy (eV) = -1522.019241 -1533.017567 Temperature (K) = 285.789802 301.024745 C/S temperature (K) = 0.429016 0.684345 Pressure (GPa) = -5.036038 -0.120369 Cell parameter : a (A) = 9.759265 9.221801 Cell parameter : b (A) = 8.915028 9.212794 Cell parameter : c (A) = 9.697683 9.247329 Cell angle : alpha (o) = 93.663225 94.995141 Cell angle : beta (o) = 91.266856 94.946596 Cell angle : gamma (o) = 95.139893 94.341833 Cell volume : (A**3) = 838.299817 774.709896 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297924 1.360802 Potential energy (eV) = -1531.225160 -1534.326863 Total energy (eV) = -1529.927236 -1532.966061 Temperature (K) = 286.890752 300.789178 C/S temperature (K) = 0.508935 0.681421 Pressure (GPa) = 2.121021 -0.093124 Cell parameter : a (A) = 9.515536 9.226696 Cell parameter : b (A) = 8.802170 9.205951 Cell parameter : c (A) = 9.300415 9.248214 Cell angle : alpha (o) = 92.932890 94.960771 Cell angle : beta (o) = 92.234468 94.901394 Cell angle : gamma (o) = 96.406023 94.376236 Cell volume : (A**3) = 772.315961 774.669997 ** Time : 0.30500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.381192 1.361136 Potential energy (eV) = -1535.098066 -1534.339506 Total energy (eV) = -1533.716874 -1532.978370 Temperature (K) = 305.296169 300.863063 C/S temperature (K) = 0.526597 0.678883 Pressure (GPa) = 7.757511 0.029947 Cell parameter : a (A) = 9.277467 9.227529 Cell parameter : b (A) = 8.775909 9.198901 Cell parameter : c (A) = 9.056250 9.245067 Cell angle : alpha (o) = 93.166488 94.931356 Cell angle : beta (o) = 94.350223 94.892358 Cell angle : gamma (o) = 97.342344 94.424861 Cell volume : (A**3) = 727.617310 773.898642 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355767 1.361049 Potential energy (eV) = -1537.738785 -1534.394333 Total energy (eV) = -1536.383019 -1533.033283 Temperature (K) = 299.676279 300.843922 C/S temperature (K) = 0.523034 0.676369 Pressure (GPa) = 3.900906 0.091906 Cell parameter : a (A) = 9.223394 9.227462 Cell parameter : b (A) = 8.959350 9.195037 Cell parameter : c (A) = 9.118794 9.243030 Cell angle : alpha (o) = 93.860001 94.914076 Cell angle : beta (o) = 96.516598 94.918556 Cell angle : gamma (o) = 97.554617 94.475341 Cell volume : (A**3) = 739.578273 773.345087 ** Time : 0.31500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.385147 1.361432 Potential energy (eV) = -1537.395455 -1534.441970 Total energy (eV) = -1536.010308 -1533.080538 Temperature (K) = 306.170327 300.928468 C/S temperature (K) = 0.518474 0.673863 Pressure (GPa) = -3.331761 0.032615 Cell parameter : a (A) = 9.261025 9.227995 Cell parameter : b (A) = 9.260157 9.196071 Cell parameter : c (A) = 9.317719 9.244216 Cell angle : alpha (o) = 94.301739 94.904356 Cell angle : beta (o) = 97.791964 94.964165 Cell angle : gamma (o) = 97.008482 94.515549 Cell volume : (A**3) = 782.367754 773.488304 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.384611 1.361794 Potential energy (eV) = -1535.632714 -1534.460575 Total energy (eV) = -1534.248102 -1533.098781 Temperature (K) = 306.052048 301.008524 C/S temperature (K) = 0.488968 0.670974 Pressure (GPa) = -5.222666 -0.050205 Cell parameter : a (A) = 9.191695 9.227428 Cell parameter : b (A) = 9.457966 9.200163 Cell parameter : c (A) = 9.374358 9.246249 Cell angle : alpha (o) = 94.086602 94.891579 Cell angle : beta (o) = 97.856390 95.009356 Cell angle : gamma (o) = 95.926547 94.537596 Cell volume : (A**3) = 799.972767 773.902124 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355117 1.361691 Potential energy (eV) = -1535.236913 -1534.472519 Total energy (eV) = -1533.881796 -1533.110827 Temperature (K) = 299.532643 300.985818 C/S temperature (K) = 0.484467 0.668105 Pressure (GPa) = -0.757039 -0.062783 Cell parameter : a (A) = 8.987507 9.223736 Cell parameter : b (A) = 9.463846 9.204220 Cell parameter : c (A) = 9.215379 9.245774 Cell angle : alpha (o) = 93.402857 94.868676 Cell angle : beta (o) = 97.016122 95.040230 Cell angle : gamma (o) = 94.789199 94.541467 Cell volume : (A**3) = 773.321853 773.893197 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.299270 1.360746 Potential energy (eV) = -1535.688890 -1534.490948 Total energy (eV) = -1534.389620 -1533.130203 Temperature (K) = 287.188429 300.776767 C/S temperature (K) = 0.576717 0.666720 Pressure (GPa) = 4.588053 0.005021 Cell parameter : a (A) = 8.823768 9.217676 Cell parameter : b (A) = 9.400045 9.207187 Cell parameter : c (A) = 9.027663 9.242469 Cell angle : alpha (o) = 92.911344 94.839019 Cell angle : beta (o) = 96.032258 95.055260 Cell angle : gamma (o) = 94.162704 94.535728 Cell volume : (A**3) = 741.388960 773.400708 ** Time : 0.33500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.280008 1.359541 Potential energy (eV) = -1538.283504 -1534.547554 Total energy (eV) = -1537.003496 -1533.188013 Temperature (K) = 282.930661 300.510407 C/S temperature (K) = 0.669507 0.666762 Pressure (GPa) = 3.640421 0.059267 Cell parameter : a (A) = 8.857614 9.212302 Cell parameter : b (A) = 9.404930 9.210138 Cell parameter : c (A) = 9.009786 9.238996 Cell angle : alpha (o) = 93.154612 94.813879 Cell angle : beta (o) = 95.609894 95.063538 Cell angle : gamma (o) = 94.270937 94.531776 Cell volume : (A**3) = 743.423681 772.953290 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.382913 1.359884 Potential energy (eV) = -1539.984718 -1534.627512 Total energy (eV) = -1538.601805 -1533.267628 Temperature (K) = 305.676549 300.586380 C/S temperature (K) = 0.640549 0.666376 Pressure (GPa) = -1.368391 0.036013 Cell parameter : a (A) = 9.053797 9.209971 Cell parameter : b (A) = 9.444746 9.213588 Cell parameter : c (A) = 9.150586 9.237696 Cell angle : alpha (o) = 93.990803 94.801775 Cell angle : beta (o) = 95.809380 95.074507 Cell angle : gamma (o) = 94.785627 94.535509 Cell volume : (A**3) = 773.334415 772.958895 ** Time : 0.34500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.431547 1.360923 Potential energy (eV) = -1538.774558 -1534.687614 Total energy (eV) = -1537.343011 -1533.326691 Temperature (K) = 316.426527 300.815947 C/S temperature (K) = 0.575547 0.665060 Pressure (GPa) = -3.522872 -0.016487 Cell parameter : a (A) = 9.251309 9.210570 Cell parameter : b (A) = 9.379976 9.216000 Cell parameter : c (A) = 9.279735 9.238306 Cell angle : alpha (o) = 94.750095 94.801026 Cell angle : beta (o) = 96.079891 95.089077 Cell angle : gamma (o) = 95.190291 94.544999 Cell volume : (A**3) = 793.977127 773.263507 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.397974 1.361452 Potential energy (eV) = -1536.467817 -1534.713046 Total energy (eV) = -1535.069843 -1533.351594 Temperature (K) = 309.005655 300.932943 C/S temperature (K) = 0.538858 0.663257 Pressure (GPa) = -1.245454 -0.034226 Cell parameter : a (A) = 9.351692 9.212586 Cell parameter : b (A) = 9.168608 9.215323 Cell parameter : c (A) = 9.287874 9.239014 Cell angle : alpha (o) = 94.901756 94.802465 Cell angle : beta (o) = 95.936153 95.101178 Cell angle : gamma (o) = 95.216188 94.554587 Cell volume : (A**3) = 785.185425 773.433820 ** Time : 0.35500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373006 1.361615 Potential energy (eV) = -1533.388387 -1534.694388 Total energy (eV) = -1532.015381 -1533.332774 Temperature (K) = 303.486824 300.968913 C/S temperature (K) = 0.531211 0.661397 Pressure (GPa) = 2.429110 -0.000368 Cell parameter : a (A) = 9.398447 9.215204 Cell parameter : b (A) = 8.927980 9.211275 Cell parameter : c (A) = 9.242497 9.239063 Cell angle : alpha (o) = 94.468292 94.797758 Cell angle : beta (o) = 95.485309 95.106589 Cell angle : gamma (o) = 94.951721 94.560180 Cell volume : (A**3) = 766.189464 773.331787 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.330750 1.361186 Potential energy (eV) = -1531.765550 -1534.653710 Total energy (eV) = -1530.434800 -1533.292524 Temperature (K) = 294.146565 300.874158 C/S temperature (K) = 0.490684 0.659026 Pressure (GPa) = 2.472186 0.033973 Cell parameter : a (A) = 9.478378 9.218859 Cell parameter : b (A) = 8.805141 9.205635 Cell parameter : c (A) = 9.274104 9.239549 Cell angle : alpha (o) = 93.864057 94.784790 Cell angle : beta (o) = 95.207899 95.107996 Cell angle : gamma (o) = 94.706767 94.562216 Cell volume : (A**3) = 766.020915 773.230247 ** Time : 0.36500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314721 1.360550 Potential energy (eV) = -1532.933586 -1534.630147 Total energy (eV) = -1531.618865 -1533.269597 Temperature (K) = 290.603582 300.733465 C/S temperature (K) = 0.552654 0.657569 Pressure (GPa) = -1.197497 0.016295 Cell parameter : a (A) = 9.571661 9.223692 Cell parameter : b (A) = 8.819778 9.200349 Cell parameter : c (A) = 9.394605 9.241673 Cell angle : alpha (o) = 93.486248 94.767002 Cell angle : beta (o) = 95.423573 95.112319 Cell angle : gamma (o) = 94.722518 94.564412 Cell volume : (A**3) = 784.978230 773.391178 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336517 1.360225 Potential energy (eV) = -1535.684956 -1534.644401 Total energy (eV) = -1534.348439 -1533.284176 Temperature (K) = 295.421434 300.661681 C/S temperature (K) = 0.634519 0.657258 Pressure (GPa) = -3.405259 -0.030130 Cell parameter : a (A) = 9.556646 9.228192 Cell parameter : b (A) = 8.869732 9.195881 Cell parameter : c (A) = 9.480258 9.244898 Cell angle : alpha (o) = 93.430174 94.748936 Cell angle : beta (o) = 95.985925 95.124124 Cell angle : gamma (o) = 95.011160 94.570449 Cell volume : (A**3) = 794.226743 773.672740 ** Time : 0.37500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359019 1.360209 Potential energy (eV) = -1538.671122 -1534.698091 Total energy (eV) = -1537.312103 -1533.337882 Temperature (K) = 300.395157 300.658127 C/S temperature (K) = 0.686749 0.657651 Pressure (GPa) = -1.011610 -0.043942 Cell parameter : a (A) = 9.376030 9.230163 Cell parameter : b (A) = 8.886333 9.191754 Cell parameter : c (A) = 9.431341 9.247384 Cell angle : alpha (o) = 93.498587 94.732265 Cell angle : beta (o) = 96.411185 95.141285 Cell angle : gamma (o) = 95.461675 94.582332 Cell volume : (A**3) = 775.304113 773.694492 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.396189 1.360682 Potential energy (eV) = -1539.233869 -1534.757772 Total energy (eV) = -1537.837680 -1533.397090 Temperature (K) = 308.611032 300.762771 C/S temperature (K) = 0.638489 0.657399 Pressure (GPa) = 3.401043 -0.000112 Cell parameter : a (A) = 9.139551 9.228971 Cell parameter : b (A) = 8.939838 9.188439 Cell parameter : c (A) = 9.301765 9.248099 Cell angle : alpha (o) = 93.453257 94.715436 Cell angle : beta (o) = 96.253379 95.155918 Cell angle : gamma (o) = 95.984457 94.600781 Cell volume : (A**3) = 749.399056 773.374815 ** Time : 0.38500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.406772 1.361281 Potential energy (eV) = -1537.122373 -1534.788481 Total energy (eV) = -1535.715601 -1533.427200 Temperature (K) = 310.950425 300.895078 C/S temperature (K) = 0.544927 0.655938 Pressure (GPa) = 3.667595 0.047521 Cell parameter : a (A) = 9.004329 9.226053 Cell parameter : b (A) = 9.140605 9.187818 Cell parameter : c (A) = 9.229494 9.247857 Cell angle : alpha (o) = 93.329789 94.697441 Cell angle : beta (o) = 95.457823 95.159839 Cell angle : gamma (o) = 96.481363 94.625205 Cell volume : (A**3) = 749.535858 773.065218 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.381100 1.361535 Potential energy (eV) = -1533.294159 -1534.769323 Total energy (eV) = -1531.913060 -1533.407788 Temperature (K) = 305.275857 300.951242 C/S temperature (K) = 0.506373 0.654021 Pressure (GPa) = -0.549693 0.038156 Cell parameter : a (A) = 8.990631 9.223035 Cell parameter : b (A) = 9.455809 9.191254 Cell parameter : c (A) = 9.264795 9.248075 Cell angle : alpha (o) = 93.494689 94.682021 Cell angle : beta (o) = 94.403285 95.150139 Cell angle : gamma (o) = 96.784719 94.652891 Cell volume : (A**3) = 777.857161 773.126653 ** Time : 0.39500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357225 1.361480 Potential energy (eV) = -1529.443367 -1534.701906 Total energy (eV) = -1528.086142 -1533.340426 Temperature (K) = 299.998631 300.939183 C/S temperature (K) = 0.451127 0.651452 Pressure (GPa) = -3.709289 -0.010450 Cell parameter : a (A) = 8.983511 9.220003 Cell parameter : b (A) = 9.698738 9.197678 Cell parameter : c (A) = 9.328217 9.249089 Cell angle : alpha (o) = 94.297254 94.677150 Cell angle : beta (o) = 93.534224 95.129685 Cell angle : gamma (o) = 96.762829 94.679599 Cell volume : (A**3) = 802.791174 773.502153 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.331450 1.361105 Potential energy (eV) = -1529.069532 -1534.631501 Total energy (eV) = -1527.738082 -1533.270396 Temperature (K) = 294.301399 300.856211 C/S temperature (K) = 0.349368 0.647676 Pressure (GPa) = -2.779405 -0.045155 Cell parameter : a (A) = 8.893459 9.215921 Cell parameter : b (A) = 9.713226 9.204122 Cell parameter : c (A) = 9.334565 9.250158 Cell angle : alpha (o) = 95.747400 94.690528 Cell angle : beta (o) = 93.055282 95.103755 Cell angle : gamma (o) = 96.387660 94.700949 Cell volume : (A**3) = 795.629356 773.778743 ** Time : 0.40500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.321535 1.360616 Potential energy (eV) = -1531.635664 -1534.594516 Total energy (eV) = -1530.314129 -1533.233899 Temperature (K) = 292.109628 300.748229 C/S temperature (K) = 0.365604 0.644194 Pressure (GPa) = 1.215455 -0.031374 Cell parameter : a (A) = 8.769191 9.210406 Cell parameter : b (A) = 9.527078 9.208109 Cell parameter : c (A) = 9.299995 9.250773 Cell angle : alpha (o) = 97.439626 94.724468 Cell angle : beta (o) = 92.867528 95.076147 Cell angle : gamma (o) = 95.694058 94.713210 Cell volume : (A**3) = 765.065902 773.671177 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.371953 1.360755 Potential energy (eV) = -1534.250243 -1534.590317 Total energy (eV) = -1532.878290 -1533.229562 Temperature (K) = 303.254142 300.778789 C/S temperature (K) = 0.495899 0.642385 Pressure (GPa) = 3.976672 0.016670 Cell parameter : a (A) = 8.753959 9.204840 Cell parameter : b (A) = 9.304791 9.209288 Cell parameter : c (A) = 9.302020 9.251398 Cell angle : alpha (o) = 98.696279 94.772905 Cell angle : beta (o) = 92.635127 95.046378 Cell angle : gamma (o) = 94.827221 94.714600 Cell volume : (A**3) = 744.990998 773.321419 ** Time : 0.41500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.402172 1.361254 Potential energy (eV) = -1535.594753 -1534.602419 Total energy (eV) = -1534.192581 -1533.241165 Temperature (K) = 309.933615 300.889088 C/S temperature (K) = 0.552341 0.641300 Pressure (GPa) = 1.989838 0.040225 Cell parameter : a (A) = 8.940982 9.201661 Cell parameter : b (A) = 9.171967 9.208839 Cell parameter : c (A) = 9.356001 9.252658 Cell angle : alpha (o) = 98.974443 94.823526 Cell angle : beta (o) = 92.057245 95.010365 Cell angle : gamma (o) = 94.143191 94.707716 Cell volume : (A**3) = 755.011772 773.100821 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.397635 1.361687 Potential energy (eV) = -1533.897522 -1534.594027 Total energy (eV) = -1532.499887 -1533.232340 Temperature (K) = 308.930755 300.984822 C/S temperature (K) = 0.455120 0.639084 Pressure (GPa) = -1.697160 0.018205 Cell parameter : a (A) = 9.268231 9.202453 Cell parameter : b (A) = 9.113249 9.207701 Cell parameter : c (A) = 9.375841 9.254124 Cell angle : alpha (o) = 98.295647 94.864860 Cell angle : beta (o) = 91.268001 94.965813 Cell angle : gamma (o) = 94.017166 94.699495 Cell volume : (A**3) = 781.289897 773.198310 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.387300 1.361988 Potential energy (eV) = -1529.893456 -1534.538726 Total energy (eV) = -1528.506156 -1533.176738 Temperature (K) = 306.646312 301.051428 C/S temperature (K) = 0.390073 0.636155 Pressure (GPa) = -2.611151 -0.013034 Cell parameter : a (A) = 9.568462 9.206759 Cell parameter : b (A) = 9.045596 9.205793 Cell parameter : c (A) = 9.286621 9.254507 Cell angle : alpha (o) = 97.180313 94.892101 Cell angle : beta (o) = 90.860279 94.917512 Cell angle : gamma (o) = 94.515788 94.697334 Cell volume : (A**3) = 794.749513 773.451854 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337882 1.361708 Potential energy (eV) = -1527.700249 -1534.459209 Total energy (eV) = -1526.362367 -1533.097501 Temperature (K) = 295.722964 300.989469 C/S temperature (K) = 0.391574 0.633311 Pressure (GPa) = -0.740853 -0.021642 Cell parameter : a (A) = 9.717685 9.212700 Cell parameter : b (A) = 8.945883 9.202771 Cell parameter : c (A) = 9.138534 9.253158 Cell angle : alpha (o) = 96.188186 94.907172 Cell angle : beta (o) = 91.403481 94.876652 Cell angle : gamma (o) = 95.371127 94.705169 Cell volume : (A**3) = 785.865600 773.596199 ** Time : 0.43500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.280662 1.360776 Potential energy (eV) = -1529.915053 -1534.406977 Total energy (eV) = -1528.634391 -1533.046201 Temperature (K) = 283.075173 300.783557 C/S temperature (K) = 0.432751 0.631005 Pressure (GPa) = 1.114876 -0.009015 Cell parameter : a (A) = 9.704786 9.218356 Cell parameter : b (A) = 8.863352 9.198870 Cell parameter : c (A) = 9.066035 9.251007 Cell angle : alpha (o) = 95.613062 94.915285 Cell angle : beta (o) = 92.982350 94.854878 Cell angle : gamma (o) = 96.092362 94.721113 Cell volume : (A**3) = 770.173868 773.556862 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310178 1.360201 Potential energy (eV) = -1534.119271 -1534.403708 Total energy (eV) = -1532.809093 -1533.043507 Temperature (K) = 289.599381 300.656464 C/S temperature (K) = 0.347160 0.627780 Pressure (GPa) = 1.156583 0.004148 Cell parameter : a (A) = 9.574993 9.222409 Cell parameter : b (A) = 8.842473 9.194820 Cell parameter : c (A) = 9.151009 9.249871 Cell angle : alpha (o) = 95.410587 94.920914 Cell angle : beta (o) = 95.073836 94.857366 Cell angle : gamma (o) = 96.117759 94.736984 Cell volume : (A**3) = 763.134623 773.438428 ** Time : 0.44500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407178 1.360729 Potential energy (eV) = -1535.943239 -1534.421006 Total energy (eV) = -1534.536061 -1533.060277 Temperature (K) = 311.040204 300.773136 C/S temperature (K) = 0.424149 0.625492 Pressure (GPa) = 0.398910 0.008570 Cell parameter : a (A) = 9.371450 9.224084 Cell parameter : b (A) = 8.891950 9.191417 Cell parameter : c (A) = 9.342937 9.250917 Cell angle : alpha (o) = 95.201255 94.924064 Cell angle : beta (o) = 96.796205 94.879151 Cell angle : gamma (o) = 95.274475 94.743024 Cell volume : (A**3) = 765.737874 773.351905 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.409924 1.361276 Potential energy (eV) = -1534.675918 -1534.423838 Total energy (eV) = -1533.265994 -1533.062563 Temperature (K) = 311.647011 300.893956 C/S temperature (K) = 0.518359 0.624301 Pressure (GPa) = -0.127334 0.006990 Cell parameter : a (A) = 9.148056 9.223239 Cell parameter : b (A) = 9.015944 9.189467 Cell parameter : c (A) = 9.502916 9.253717 Cell angle : alpha (o) = 94.500809 94.919361 Cell angle : beta (o) = 97.413411 94.907309 Cell angle : gamma (o) = 94.188352 94.736861 Cell volume : (A**3) = 772.090111 773.337885 ** Time : 0.45500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.382927 1.361514 Potential energy (eV) = -1531.841003 -1534.395456 Total energy (eV) = -1530.458076 -1533.033942 Temperature (K) = 305.679648 300.946546 C/S temperature (K) = 0.525369 0.623214 Pressure (GPa) = -0.179267 0.004893 Cell parameter : a (A) = 8.964712 9.220398 Cell parameter : b (A) = 9.210787 9.189701 Cell parameter : c (A) = 9.526886 9.256719 Cell angle : alpha (o) = 93.300247 94.901568 Cell angle : beta (o) = 96.825079 94.928384 Cell angle : gamma (o) = 93.743967 94.725950 Cell volume : (A**3) = 777.716879 773.386006 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359015 1.361486 Potential energy (eV) = -1529.079708 -1534.337676 Total energy (eV) = -1527.720693 -1532.976189 Temperature (K) = 300.394292 300.940544 C/S temperature (K) = 0.476983 0.621625 Pressure (GPa) = -0.053243 0.004236 Cell parameter : a (A) = 8.861634 9.216498 Cell parameter : b (A) = 9.440721 9.192430 Cell parameter : c (A) = 9.427967 9.258580 Cell angle : alpha (o) = 92.259060 94.872846 Cell angle : beta (o) = 95.613301 94.935829 Cell angle : gamma (o) = 94.287604 94.721185 Cell volume : (A**3) = 781.898308 773.478531 ** Time : 0.46500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.318613 1.361025 Potential energy (eV) = -1528.518142 -1534.275100 Total energy (eV) = -1527.199529 -1532.914075 Temperature (K) = 291.463828 300.838644 C/S temperature (K) = 0.395119 0.619189 Pressure (GPa) = -0.471757 -0.000900 Cell parameter : a (A) = 8.842399 9.212476 Cell parameter : b (A) = 9.634870 9.197187 Cell parameter : c (A) = 9.297722 9.259001 Cell angle : alpha (o) = 92.156014 94.843632 Cell angle : beta (o) = 94.550420 94.931684 Cell angle : gamma (o) = 95.525702 94.729836 Cell volume : (A**3) = 785.138465 773.603906 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.293203 1.360304 Potential energy (eV) = -1531.339392 -1534.243869 Total energy (eV) = -1530.046189 -1532.883565 Temperature (K) = 285.847268 300.679161 C/S temperature (K) = 0.490627 0.617822 Pressure (GPa) = -1.130113 -0.012914 Cell parameter : a (A) = 8.863662 9.208765 Cell parameter : b (A) = 9.705721 9.202597 Cell parameter : c (A) = 9.217016 9.258554 Cell angle : alpha (o) = 93.225195 94.826415 Cell angle : beta (o) = 94.078594 94.922609 Cell angle : gamma (o) = 96.751895 94.751347 Cell volume : (A**3) = 783.756898 773.711917 ** Time : 0.47500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.315979 1.359837 Potential energy (eV) = -1535.696006 -1534.259155 Total energy (eV) = -1534.380027 -1532.899317 Temperature (K) = 290.881582 300.576028 C/S temperature (K) = 0.558230 0.617194 Pressure (GPa) = -0.607674 -0.019354 Cell parameter : a (A) = 8.871614 9.205216 Cell parameter : b (A) = 9.601199 9.206793 Cell parameter : c (A) = 9.213528 9.258080 Cell angle : alpha (o) = 94.970056 94.827927 Cell angle : beta (o) = 94.149535 94.914471 Cell angle : gamma (o) = 97.192601 94.777044 Cell volume : (A**3) = 772.934487 773.703733 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.383782 1.360087 Potential energy (eV) = -1538.153978 -1534.299726 Total energy (eV) = -1536.770196 -1532.939639 Temperature (K) = 305.868593 300.631159 C/S temperature (K) = 0.534637 0.616334 Pressure (GPa) = 1.426613 -0.004667 Cell parameter : a (A) = 8.878809 9.201816 Cell parameter : b (A) = 9.367816 9.208470 Cell parameter : c (A) = 9.271553 9.258221 Cell angle : alpha (o) = 96.498384 94.845327 Cell angle : beta (o) = 94.334182 94.908427 Cell angle : gamma (o) = 96.578769 94.795812 Cell volume : (A**3) = 758.093358 773.541125 ** Time : 0.48500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.428349 1.360791 Potential energy (eV) = -1537.507502 -1534.332796 Total energy (eV) = -1536.079153 -1532.972005 Temperature (K) = 315.719609 300.786710 C/S temperature (K) = 0.520485 0.615346 Pressure (GPa) = 2.313629 0.019214 Cell parameter : a (A) = 8.974809 9.199476 Cell parameter : b (A) = 9.137498 9.207739 Cell parameter : c (A) = 9.352496 9.259193 Cell angle : alpha (o) = 97.074047 94.868304 Cell angle : beta (o) = 94.128886 94.900390 Cell angle : gamma (o) = 95.506495 94.803139 Cell volume : (A**3) = 754.889877 773.348844 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.390523 1.361094 Potential energy (eV) = -1534.771754 -1534.337275 Total energy (eV) = -1533.381230 -1532.976181 Temperature (K) = 307.358817 300.853773 C/S temperature (K) = 0.471839 0.613882 Pressure (GPa) = 0.468197 0.023432 Cell parameter : a (A) = 9.204865 9.199531 Cell parameter : b (A) = 9.002310 9.205643 Cell parameter : c (A) = 9.407305 9.260704 Cell angle : alpha (o) = 96.606505 94.886041 Cell angle : beta (o) = 93.488502 94.885983 Cell angle : gamma (o) = 94.872717 94.803849 Cell volume : (A**3) = 769.595288 773.310543 ** Time : 0.49500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368213 1.361166 Potential energy (eV) = -1530.911651 -1534.302673 Total energy (eV) = -1529.543439 -1532.941507 Temperature (K) = 302.427332 300.869667 C/S temperature (K) = 0.446512 0.612191 Pressure (GPa) = -1.679653 0.005670 Cell parameter : a (A) = 9.483914 9.202403 Cell parameter : b (A) = 8.945749 9.203017 Cell parameter : c (A) = 9.394117 9.262051 Cell angle : alpha (o) = 95.637274 94.893629 Cell angle : beta (o) = 92.966077 94.866590 Cell angle : gamma (o) = 95.059347 94.806430 Cell volume : (A**3) = 788.590489 773.464886 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.331116 1.360865 Potential energy (eV) = -1528.985746 -1534.249503 Total energy (eV) = -1527.654631 -1532.888638 Temperature (K) = 294.227493 300.803245 C/S temperature (K) = 0.470275 0.610772 Pressure (GPa) = -2.082070 -0.015242 Cell parameter : a (A) = 9.668651 9.207066 Cell parameter : b (A) = 8.908622 9.200073 Cell parameter : c (A) = 9.312796 9.262559 Cell angle : alpha (o) = 94.804077 94.892733 Cell angle : beta (o) = 93.171880 94.849643 Cell angle : gamma (o) = 95.855356 94.816919 Cell volume : (A**3) = 793.510713 773.665344 ** Time : 0.50500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297572 1.360239 Potential energy (eV) = -1531.106453 -1534.218384 Total energy (eV) = -1529.808881 -1532.858145 Temperature (K) = 286.812971 300.664728 C/S temperature (K) = 0.499459 0.609670 Pressure (GPa) = -0.709858 -0.022376 Cell parameter : a (A) = 9.674130 9.211690 Cell parameter : b (A) = 8.861711 9.196723 Cell parameter : c (A) = 9.223303 9.262170 Cell angle : alpha (o) = 94.433536 94.888187 Cell angle : beta (o) = 94.247200 94.843678 Cell angle : gamma (o) = 96.670580 94.835272 Cell volume : (A**3) = 780.247074 773.730510 ** Time : 0.51000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314076 1.359786 Potential energy (eV) = -1535.202115 -1534.228029 Total energy (eV) = -1533.888039 -1532.868242 Temperature (K) = 290.461069 300.564692 C/S temperature (K) = 0.581653 0.609395 Pressure (GPa) = 1.315921 -0.009808 Cell parameter : a (A) = 9.522811 9.214740 Cell parameter : b (A) = 8.827733 9.193106 Cell parameter : c (A) = 9.204459 9.261604 Cell angle : alpha (o) = 94.446499 94.883857 Cell angle : beta (o) = 95.731731 94.852385 Cell angle : gamma (o) = 96.851519 94.855039 Cell volume : (A**3) = 761.265163 773.608300 ** Time : 0.51500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.399070 1.360168 Potential energy (eV) = -1537.660504 -1534.261354 Total energy (eV) = -1536.261434 -1532.901186 Temperature (K) = 309.247997 300.648996 C/S temperature (K) = 0.529907 0.608623 Pressure (GPa) = 2.270261 0.012225 Cell parameter : a (A) = 9.311210 9.215677 Cell parameter : b (A) = 8.867732 9.189947 Cell parameter : c (A) = 9.281221 9.261795 Cell angle : alpha (o) = 94.443489 94.879581 Cell angle : beta (o) = 96.839325 94.871675 Cell angle : gamma (o) = 96.210969 94.868204 Cell volume : (A**3) = 753.248311 773.410630 ** Time : 0.52000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.410784 1.360654 Potential energy (eV) = -1537.265304 -1534.290238 Total energy (eV) = -1535.854520 -1532.929583 Temperature (K) = 311.837120 300.756574 C/S temperature (K) = 0.520325 0.607774 Pressure (GPa) = 0.882202 0.020436 Cell parameter : a (A) = 9.133443 9.214886 Cell parameter : b (A) = 9.031020 9.188419 Cell parameter : c (A) = 9.391613 9.263043 Cell angle : alpha (o) = 94.018167 94.871298 Cell angle : beta (o) = 96.993251 94.892075 Cell angle : gamma (o) = 95.323296 94.872580 Cell volume : (A**3) = 762.982080 773.310356 ** Time : 0.52500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.388975 1.360924 Potential energy (eV) = -1534.333008 -1534.290645 Total energy (eV) = -1532.944033 -1532.929721 Temperature (K) = 307.016615 300.816193 C/S temperature (K) = 0.471557 0.606477 Pressure (GPa) = -1.146214 0.008879 Cell parameter : a (A) = 9.012025 9.212954 Cell parameter : b (A) = 9.283930 9.189328 Cell parameter : c (A) = 9.437277 9.264703 Cell angle : alpha (o) = 93.266607 94.856016 Cell angle : beta (o) = 96.266200 94.905162 Cell angle : gamma (o) = 94.948236 94.873300 Cell volume : (A**3) = 780.186729 773.375845 ** Time : 0.53000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368161 1.360992 Potential energy (eV) = -1530.644179 -1534.256244 Total energy (eV) = -1529.276018 -1532.895252 Temperature (K) = 302.415805 300.831284 C/S temperature (K) = 0.434549 0.604855 Pressure (GPa) = -1.574554 -0.006151 Cell parameter : a (A) = 8.920864 9.210198 Cell parameter : b (A) = 9.521066 9.192458 Cell parameter : c (A) = 9.377935 9.265771 Cell angle : alpha (o) = 92.797729 94.836598 Cell angle : beta (o) = 95.247393 94.908391 Cell angle : gamma (o) = 95.345786 94.877758 Cell volume : (A**3) = 788.416042 773.517734 ** Time : 0.53500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323869 1.360645 Potential energy (eV) = -1529.441635 -1534.211248 Total energy (eV) = -1528.117766 -1532.850603 Temperature (K) = 292.625564 300.754595 C/S temperature (K) = 0.480510 0.603693 Pressure (GPa) = -0.629122 -0.012015 Cell parameter : a (A) = 8.850589 9.206838 Cell parameter : b (A) = 9.651307 9.196746 Cell parameter : c (A) = 9.269716 9.265808 Cell angle : alpha (o) = 93.156064 94.820892 Cell angle : beta (o) = 94.509051 94.904658 Cell angle : gamma (o) = 96.235052 94.890443 Cell volume : (A**3) = 783.079438 773.607096 ** Time : 0.54000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292404 1.360013 Potential energy (eV) = -1532.044716 -1534.191188 Total energy (eV) = -1530.752312 -1532.831174 Temperature (K) = 285.670617 300.614929 C/S temperature (K) = 0.495770 0.602694 Pressure (GPa) = 0.304140 -0.009259 Cell parameter : a (A) = 8.813270 9.203193 Cell parameter : b (A) = 9.643865 9.200886 Cell parameter : c (A) = 9.209857 9.265290 Cell angle : alpha (o) = 94.349481 94.816527 Cell angle : beta (o) = 94.264691 94.898733 Cell angle : gamma (o) = 96.996269 94.909941 Cell volume : (A**3) = 771.947404 773.591728 ** Time : 0.54500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.322371 1.359668 Potential energy (eV) = -1536.045635 -1534.208201 Total energy (eV) = -1534.723264 -1532.848533 Temperature (K) = 292.294559 300.538595 C/S temperature (K) = 0.571967 0.602412 Pressure (GPa) = 0.722966 -0.002646 Cell parameter : a (A) = 8.819606 9.199674 Cell parameter : b (A) = 9.515562 9.203773 Cell parameter : c (A) = 9.247246 9.265124 Cell angle : alpha (o) = 95.810816 94.825649 Cell angle : beta (o) = 94.337198 94.893581 Cell angle : gamma (o) = 97.021529 94.929313 Cell volume : (A**3) = 763.233826 773.496701 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407414 1.360102 Potential energy (eV) = -1538.052765 -1534.243151 Total energy (eV) = -1536.645351 -1532.883049 Temperature (K) = 311.092171 300.634537 C/S temperature (K) = 0.521252 0.601674 Pressure (GPa) = 0.916300 0.005699 Cell parameter : a (A) = 8.887719 9.196838 Cell parameter : b (A) = 9.318069 9.204812 Cell parameter : c (A) = 9.343789 9.265839 Cell angle : alpha (o) = 96.764855 94.843278 Cell angle : beta (o) = 94.302495 94.888208 Cell angle : gamma (o) = 96.263326 94.941441 Cell volume : (A**3) = 760.811993 773.381386 ** Time : 0.55500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.413458 1.360583 Potential energy (eV) = -1537.122815 -1534.269094 Total energy (eV) = -1535.709357 -1532.908512 Temperature (K) = 312.428342 300.740787 C/S temperature (K) = 0.516855 0.600910 Pressure (GPa) = 0.508260 0.010189 Cell parameter : a (A) = 9.045830 9.195478 Cell parameter : b (A) = 9.125143 9.204094 Cell parameter : c (A) = 9.415040 9.267183 Cell angle : alpha (o) = 96.754127 94.860493 Cell angle : beta (o) = 93.842480 94.878787 Cell angle : gamma (o) = 95.405329 94.945620 Cell volume : (A**3) = 765.933542 773.314288 ** Time : 0.56000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.393684 1.360878 Potential energy (eV) = -1533.761650 -1534.264564 Total energy (eV) = -1532.367967 -1532.903685 Temperature (K) = 308.057356 300.806114 C/S temperature (K) = 0.445327 0.599521 Pressure (GPa) = -0.216871 0.008039 Cell parameter : a (A) = 9.281409 9.196245 Cell parameter : b (A) = 8.984717 9.202136 Cell parameter : c (A) = 9.407354 9.268435 Cell angle : alpha (o) = 95.975789 94.870451 Cell angle : beta (o) = 93.184058 94.863655 Cell angle : gamma (o) = 95.168883 94.947613 Cell volume : (A**3) = 775.380501 773.332737 ** Time : 0.56500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364502 1.360910 Potential energy (eV) = -1529.795862 -1534.225018 Total energy (eV) = -1528.431361 -1532.864107 Temperature (K) = 301.607002 300.813201 C/S temperature (K) = 0.432932 0.598047 Pressure (GPa) = -0.657969 0.002066 Cell parameter : a (A) = 9.521496 9.199124 Cell parameter : b (A) = 8.903833 9.199496 Cell parameter : c (A) = 9.337509 9.269046 Cell angle : alpha (o) = 95.040986 94.871960 Cell angle : beta (o) = 92.960814 94.846816 Cell angle : gamma (o) = 95.697154 94.954246 Cell volume : (A**3) = 783.199626 773.420054 ** Time : 0.57000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.316245 1.360519 Potential energy (eV) = -1528.619221 -1534.175844 Total energy (eV) = -1527.302976 -1532.815325 Temperature (K) = 290.940359 300.726597 C/S temperature (K) = 0.478265 0.596996 Pressure (GPa) = -0.906923 -0.005913 Cell parameter : a (A) = 9.672923 9.203280 Cell parameter : b (A) = 8.867815 9.196586 Cell parameter : c (A) = 9.265872 9.269018 Cell angle : alpha (o) = 94.434678 94.868124 Cell angle : beta (o) = 93.600833 94.835886 Cell angle : gamma (o) = 96.602843 94.968708 Cell volume : (A**3) = 785.104198 773.522547 ** Time : 0.57500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292800 1.359930 Potential energy (eV) = -1531.506514 -1534.152632 Total energy (eV) = -1530.213713 -1532.792703 Temperature (K) = 285.758313 300.596438 C/S temperature (K) = 0.476942 0.595952 Pressure (GPa) = -0.809714 -0.012950 Cell parameter : a (A) = 9.667785 9.207319 Cell parameter : b (A) = 8.850240 9.193575 Cell parameter : c (A) = 9.244299 9.268803 Cell angle : alpha (o) = 94.271566 94.862937 Cell angle : beta (o) = 94.958214 94.836950 Cell angle : gamma (o) = 97.215676 94.988247 Cell volume : (A**3) = 778.842721 773.568809 ** Time : 0.58000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.328841 1.359662 Potential energy (eV) = -1535.703873 -1534.166005 Total energy (eV) = -1534.375032 -1532.806343 Temperature (K) = 293.724585 300.537198 C/S temperature (K) = 0.569418 0.595723 Pressure (GPa) = 0.265903 -0.010760 Cell parameter : a (A) = 9.502572 9.209864 Cell parameter : b (A) = 8.840079 9.190527 Cell parameter : c (A) = 9.283314 9.268928 Cell angle : alpha (o) = 94.335194 94.858387 Cell angle : beta (o) = 96.393805 94.850371 Cell angle : gamma (o) = 96.985981 95.005468 Cell volume : (A**3) = 766.079564 773.504247 ** Time : 0.58500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.416584 1.360148 Potential energy (eV) = -1537.661225 -1534.195879 Total energy (eV) = -1536.244641 -1532.835731 Temperature (K) = 313.119308 300.644738 C/S temperature (K) = 0.516692 0.595048 Pressure (GPa) = 1.743529 0.004095 Cell parameter : a (A) = 9.260681 9.210298 Cell parameter : b (A) = 8.881568 9.187887 Cell parameter : c (A) = 9.353937 9.269655 Cell angle : alpha (o) = 94.212129 94.852864 Cell angle : beta (o) = 97.165372 94.870157 Cell angle : gamma (o) = 96.027746 95.014206 Cell volume : (A**3) = 756.200654 773.356353 ** Time : 0.59000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.404659 1.360525 Potential energy (eV) = -1536.701867 -1534.217116 Total energy (eV) = -1535.297207 -1532.856591 Temperature (K) = 310.483420 300.728116 C/S temperature (K) = 0.493688 0.594189 Pressure (GPa) = 1.458241 0.016398 Cell parameter : a (A) = 9.060620 9.209030 Cell parameter : b (A) = 9.042239 9.186652 Cell parameter : c (A) = 9.409575 9.270841 Cell angle : alpha (o) = 93.642930 94.842610 Cell angle : beta (o) = 96.918537 94.887516 Cell angle : gamma (o) = 95.152748 95.015380 Cell volume : (A**3) = 760.045646 773.243550 ** Time : 0.59500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.385743 1.360737 Potential energy (eV) = -1533.378698 -1534.210070 Total energy (eV) = -1531.992954 -1532.849333 Temperature (K) = 306.302226 300.774957 C/S temperature (K) = 0.457654 0.593041 Pressure (GPa) = -0.331125 0.013151 Cell parameter : a (A) = 8.951890 9.206869 Cell parameter : b (A) = 9.309738 9.187687 Cell parameter : c (A) = 9.411381 9.272022 Cell angle : alpha (o) = 92.943725 94.826653 Cell angle : beta (o) = 95.968482 94.896600 Cell angle : gamma (o) = 95.057620 95.015735 Cell volume : (A**3) = 775.601863 773.263368 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358274 1.360717 Potential energy (eV) = -1529.691208 -1534.172413 Total energy (eV) = -1528.332934 -1532.811696 Temperature (K) = 300.230492 300.770420 C/S temperature (K) = 0.433995 0.591716 Pressure (GPa) = -1.631132 -0.000769 Cell parameter : a (A) = 8.904092 9.204346 Cell parameter : b (A) = 9.572783 9.190896 Cell parameter : c (A) = 9.352054 9.272689 Cell angle : alpha (o) = 92.776917 94.809572 Cell angle : beta (o) = 94.971291 94.897223 Cell angle : gamma (o) = 95.772231 95.022039 Cell volume : (A**3) = 788.800236 773.392842 ** Time : 0.60500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314373 1.360334 Potential energy (eV) = -1529.118767 -1534.130648 Total energy (eV) = -1527.804394 -1532.770314 Temperature (K) = 290.526717 300.685762 C/S temperature (K) = 0.483991 0.590826 Pressure (GPa) = -1.543770 -0.013522 Cell parameter : a (A) = 8.870028 9.201583 Cell parameter : b (A) = 9.705594 9.195149 Cell parameter : c (A) = 9.267698 9.272647 Cell angle : alpha (o) = 93.519007 94.798906 Cell angle : beta (o) = 94.379317 94.892942 Cell angle : gamma (o) = 96.789999 95.036650 Cell volume : (A**3) = 787.936898 773.513040 ** Time : 0.61000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.294871 1.359797 Potential energy (eV) = -1532.404749 -1534.116501 Total energy (eV) = -1531.109878 -1532.756704 Temperature (K) = 286.215923 300.567156 C/S temperature (K) = 0.486119 0.589967 Pressure (GPa) = -0.251469 -0.015720 Cell parameter : a (A) = 8.830402 9.198541 Cell parameter : b (A) = 9.653069 9.198903 Cell parameter : c (A) = 9.220938 9.272224 Cell angle : alpha (o) = 94.949792 94.800143 Cell angle : beta (o) = 94.250174 94.887674 Cell angle : gamma (o) = 97.372134 95.055794 Cell volume : (A**3) = 773.701369 773.514584 ** Time : 0.61500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336621 1.359609 Potential energy (eV) = -1536.338645 -1534.134567 Total energy (eV) = -1535.002024 -1532.774958 Temperature (K) = 295.444363 300.525508 C/S temperature (K) = 0.551583 0.589655 Pressure (GPa) = 1.490659 -0.003800 Cell parameter : a (A) = 8.812567 9.195403 Cell parameter : b (A) = 9.458514 9.201014 Cell parameter : c (A) = 9.254471 9.272079 Cell angle : alpha (o) = 96.381968 94.813003 Cell angle : beta (o) = 94.314950 94.883018 Cell angle : gamma (o) = 97.001556 95.071613 Cell volume : (A**3) = 757.809274 773.386899 ** Time : 0.62000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.426649 1.360149 Potential energy (eV) = -1537.719550 -1534.163478 Total energy (eV) = -1536.292901 -1532.803329 Temperature (K) = 315.344031 300.645012 C/S temperature (K) = 0.502033 0.588949 Pressure (GPa) = 2.055702 0.012791 Cell parameter : a (A) = 8.884054 9.192892 Cell parameter : b (A) = 9.231748 9.201261 Cell parameter : c (A) = 9.350282 9.272710 Cell angle : alpha (o) = 97.083929 94.831317 Cell angle : beta (o) = 94.142821 94.877048 Cell angle : gamma (o) = 95.919056 95.078447 Cell volume : (A**3) = 754.146340 773.231733 ** Time : 0.62500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.401307 1.360479 Potential energy (eV) = -1536.214978 -1534.179890 Total energy (eV) = -1534.813670 -1532.819411 Temperature (K) = 309.742487 300.717792 C/S temperature (K) = 0.502610 0.588258 Pressure (GPa) = 0.441313 0.016014 Cell parameter : a (A) = 9.086364 9.192039 Cell parameter : b (A) = 9.064747 9.200169 Cell parameter : c (A) = 9.433382 9.273995 Cell angle : alpha (o) = 96.786141 94.846956 Cell angle : beta (o) = 93.541113 94.866361 Cell angle : gamma (o) = 95.034429 95.078095 Cell volume : (A**3) = 766.519749 773.178037 ** Time : 0.63000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.385264 1.360675 Potential energy (eV) = -1532.440335 -1534.166084 Total energy (eV) = -1531.055071 -1532.805409 Temperature (K) = 306.196254 300.761271 C/S temperature (K) = 0.446671 0.587134 Pressure (GPa) = -1.295878 0.005269 Cell parameter : a (A) = 9.361520 9.193385 Cell parameter : b (A) = 8.965749 9.198309 Cell parameter : c (A) = 9.431185 9.275243 Cell angle : alpha (o) = 95.879608 94.855151 Cell angle : beta (o) = 92.907949 94.850818 Cell angle : gamma (o) = 95.023749 95.077664 Cell volume : (A**3) = 782.973838 773.255781 ** Time : 0.63500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353848 1.360622 Potential energy (eV) = -1529.003724 -1534.125436 Total energy (eV) = -1527.649876 -1532.764814 Temperature (K) = 299.252102 300.749388 C/S temperature (K) = 0.430809 0.585903 Pressure (GPa) = -1.508891 -0.006693 Cell parameter : a (A) = 9.590008 9.196508 Cell parameter : b (A) = 8.901714 9.195973 Cell parameter : c (A) = 9.341613 9.275765 Cell angle : alpha (o) = 94.997752 94.856274 Cell angle : beta (o) = 92.885033 94.835339 Cell angle : gamma (o) = 95.845558 95.083710 Cell volume : (A**3) = 788.895817 773.378931 ** Time : 0.64000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.305564 1.360192 Potential energy (eV) = -1529.183057 -1534.086823 Total energy (eV) = -1527.877494 -1532.726632 Temperature (K) = 288.579455 300.654311 C/S temperature (K) = 0.488758 0.585144 Pressure (GPa) = -0.636456 -0.011675 Cell parameter : a (A) = 9.680999 9.200293 Cell parameter : b (A) = 8.855317 9.193312 Cell parameter : c (A) = 9.239067 9.275479 Cell angle : alpha (o) = 94.523755 94.853676 Cell angle : beta (o) = 93.753996 94.826891 Cell angle : gamma (o) = 96.915197 95.098018 Cell volume : (A**3) = 781.585905 773.443048 ** Time : 0.64500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292880 1.359670 Potential energy (eV) = -1532.955728 -1534.078055 Total energy (eV) = -1531.662848 -1532.718385 Temperature (K) = 285.775856 300.538974 C/S temperature (K) = 0.489635 0.584404 Pressure (GPa) = 0.365458 -0.008948 Cell parameter : a (A) = 9.612509 9.203488 Cell parameter : b (A) = 8.828515 9.190484 Cell parameter : c (A) = 9.209414 9.274967 Cell angle : alpha (o) = 94.463314 94.850650 Cell angle : beta (o) = 95.197836 94.829767 Cell angle : gamma (o) = 97.444996 95.116212 Cell volume : (A**3) = 768.593298 773.405453 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349198 1.359589 Potential energy (eV) = -1536.800968 -1534.099001 Total energy (eV) = -1535.451770 -1532.739411 Temperature (K) = 298.224253 300.521168 C/S temperature (K) = 0.566353 0.584265 Pressure (GPa) = 1.163881 -0.000040 Cell parameter : a (A) = 9.425120 9.205193 Cell parameter : b (A) = 8.839644 9.187785 Cell parameter : c (A) = 9.276411 9.274978 Cell angle : alpha (o) = 94.526267 94.848155 Cell angle : beta (o) = 96.497279 94.842594 Cell angle : gamma (o) = 96.965186 95.130435 Cell volume : (A**3) = 758.860470 773.293569 ** Time : 0.65500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.430118 1.360128 Potential energy (eV) = -1537.761149 -1534.126956 Total energy (eV) = -1536.331031 -1532.766828 Temperature (K) = 316.110751 300.640173 C/S temperature (K) = 0.509577 0.583695 Pressure (GPa) = 1.246682 0.009477 Cell parameter : a (A) = 9.204983 9.205191 Cell parameter : b (A) = 8.931482 9.185829 Cell parameter : c (A) = 9.384228 9.275812 Cell angle : alpha (o) = 94.297643 94.843953 Cell angle : beta (o) = 96.987212 94.858965 Cell angle : gamma (o) = 95.850430 95.135931 Cell volume : (A**3) = 758.811829 773.183021 ** Time : 0.66000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.398824 1.360421 Potential energy (eV) = -1535.833521 -1534.139885 Total energy (eV) = -1534.434697 -1532.779464 Temperature (K) = 309.193588 300.704971 C/S temperature (K) = 0.480975 0.582917 Pressure (GPa) = 0.171570 0.010584 Cell parameter : a (A) = 9.031478 9.203875 Cell parameter : b (A) = 9.130266 9.185408 Cell parameter : c (A) = 9.445921 9.277100 Cell angle : alpha (o) = 93.653698 94.834936 Cell angle : beta (o) = 96.515507 94.871514 Cell angle : gamma (o) = 95.062697 95.135376 Cell volume : (A**3) = 768.716013 773.149180 ** Time : 0.66500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.381030 1.360576 Potential energy (eV) = -1532.029142 -1534.124014 Total energy (eV) = -1530.648113 -1532.763439 Temperature (K) = 305.260339 300.739222 C/S temperature (K) = 0.448334 0.581905 Pressure (GPa) = -0.829682 0.004109 Cell parameter : a (A) = 8.924571 9.201775 Cell parameter : b (A) = 9.386629 9.186921 Cell parameter : c (A) = 9.416274 9.278147 Cell angle : alpha (o) = 93.053080 94.821538 Cell angle : beta (o) = 95.544847 94.876577 Cell angle : gamma (o) = 95.192892 95.135809 Cell volume : (A**3) = 780.371833 773.203486 ** Time : 0.67000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344429 1.360455 Potential energy (eV) = -1529.095436 -1534.086488 Total energy (eV) = -1527.751007 -1532.726032 Temperature (K) = 297.170213 300.712588 C/S temperature (K) = 0.452630 0.580940 Pressure (GPa) = -1.049120 -0.003775 Cell parameter : a (A) = 8.868139 9.199286 Cell parameter : b (A) = 9.600678 9.190009 Cell parameter : c (A) = 9.324379 9.278492 Cell angle : alpha (o) = 93.115903 94.808810 Cell angle : beta (o) = 94.695041 94.875222 Cell angle : gamma (o) = 96.096934 95.142981 Cell volume : (A**3) = 785.145832 773.292608 ** Time : 0.67500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.300216 1.360009 Potential energy (eV) = -1529.924553 -1534.055658 Total energy (eV) = -1528.624337 -1532.695649 Temperature (K) = 287.397398 300.613957 C/S temperature (K) = 0.493239 0.580291 Pressure (GPa) = -0.761375 -0.009409 Cell parameter : a (A) = 8.840877 9.196631 Cell parameter : b (A) = 9.684961 9.193675 Cell parameter : c (A) = 9.243293 9.278231 Cell angle : alpha (o) = 94.043191 94.803138 Cell angle : beta (o) = 94.290559 94.870892 Cell angle : gamma (o) = 97.127175 95.157679 Cell volume : (A**3) = 780.577051 773.346567 ** Time : 0.68000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.298679 1.359558 Potential energy (eV) = -1533.918188 -1534.054648 Total energy (eV) = -1532.619508 -1532.695090 Temperature (K) = 287.057779 300.514279 C/S temperature (K) = 0.556275 0.580114 Pressure (GPa) = -0.047906 -0.009828 Cell parameter : a (A) = 8.826841 9.193912 Cell parameter : b (A) = 9.604825 9.196698 Cell parameter : c (A) = 9.231241 9.277886 Cell angle : alpha (o) = 95.449248 94.807889 Cell angle : beta (o) = 94.279029 94.866540 Cell angle : gamma (o) = 97.505818 95.174945 Cell volume : (A**3) = 769.406355 773.317595 ** Time : 0.68500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362659 1.359581 Potential energy (eV) = -1537.397614 -1534.079049 Total energy (eV) = -1536.034955 -1532.719468 Temperature (K) = 301.199746 300.519282 C/S temperature (K) = 0.562016 0.579982 Pressure (GPa) = 1.157188 -0.001451 Cell parameter : a (A) = 8.840631 9.191333 Cell parameter : b (A) = 9.399664 9.198180 Cell parameter : c (A) = 9.292000 9.277989 Cell angle : alpha (o) = 96.611718 94.821056 Cell angle : beta (o) = 94.333908 94.862652 Cell angle : gamma (o) = 96.876538 95.187365 Cell volume : (A**3) = 758.370515 773.208492 ** Time : 0.69000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.432660 1.360110 Potential energy (eV) = -1537.809654 -1534.106082 Total energy (eV) = -1536.376994 -1532.745972 Temperature (K) = 316.672584 300.636335 C/S temperature (K) = 0.505015 0.579439 Pressure (GPa) = 1.610186 0.010224 Cell parameter : a (A) = 8.940104 9.189512 Cell parameter : b (A) = 9.173334 9.198000 Cell parameter : c (A) = 9.377714 9.278711 Cell angle : alpha (o) = 96.932438 94.836356 Cell angle : beta (o) = 94.063116 94.856858 Cell angle : gamma (o) = 95.751966 95.191456 Cell volume : (A**3) = 756.921438 773.090470 ** Time : 0.69500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.397659 1.360380 Potential energy (eV) = -1535.413379 -1534.115487 Total energy (eV) = -1534.015720 -1532.755107 Temperature (K) = 308.936021 300.696045 C/S temperature (K) = 0.470936 0.578658 Pressure (GPa) = 0.352137 0.012536 Cell parameter : a (A) = 9.157331 9.189281 Cell parameter : b (A) = 9.013678 9.196673 Cell parameter : c (A) = 9.424367 9.279759 Cell angle : alpha (o) = 96.371273 94.847398 Cell angle : beta (o) = 93.448935 94.846729 Cell angle : gamma (o) = 95.092148 95.190742 Cell volume : (A**3) = 768.114958 773.054675 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.376842 1.360498 Potential energy (eV) = -1531.334655 -1534.095624 Total energy (eV) = -1529.957813 -1532.735126 Temperature (K) = 304.334734 300.722036 C/S temperature (K) = 0.446736 0.577716 Pressure (GPa) = -1.074502 0.004542 Cell parameter : a (A) = 9.427825 9.190985 Cell parameter : b (A) = 8.928841 9.194760 Cell parameter : c (A) = 9.397344 9.280599 Cell angle : alpha (o) = 95.450444 94.851706 Cell angle : beta (o) = 93.017063 94.833660 Cell angle : gamma (o) = 95.363807 95.191978 Cell volume : (A**3) = 782.527901 773.122341 ** Time : 0.70500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336721 1.360329 Potential energy (eV) = -1528.707312 -1534.057409 Total energy (eV) = -1527.370591 -1532.697080 Temperature (K) = 295.466397 300.684762 C/S temperature (K) = 0.468440 0.576941 Pressure (GPa) = -1.477998 -0.006003 Cell parameter : a (A) = 9.632345 9.194115 Cell parameter : b (A) = 8.884805 9.192562 Cell parameter : c (A) = 9.316707 9.280855 Cell angle : alpha (o) = 94.731967 94.850856 Cell angle : beta (o) = 93.313464 94.822878 Cell angle : gamma (o) = 96.315344 95.199945 Cell volume : (A**3) = 787.996047 773.227828 ** Time : 0.71000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.296378 1.359879 Potential energy (eV) = -1530.202614 -1534.030263 Total energy (eV) = -1528.906236 -1532.670384 Temperature (K) = 286.549129 300.585215 C/S temperature (K) = 0.488492 0.576318 Pressure (GPa) = -0.867750 -0.012129 Cell parameter : a (A) = 9.680452 9.197540 Cell parameter : b (A) = 8.852414 9.190167 Cell parameter : c (A) = 9.244194 9.280597 Cell angle : alpha (o) = 94.444587 94.847995 Cell angle : beta (o) = 94.399431 94.819896 Cell angle : gamma (o) = 97.251338 95.214392 Cell volume : (A**3) = 780.483898 773.278927 ** Time : 0.71500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.304402 1.359491 Potential energy (eV) = -1534.460512 -1534.033271 Total energy (eV) = -1533.156110 -1532.673780 Temperature (K) = 288.322622 300.499463 C/S temperature (K) = 0.582458 0.576361 Pressure (GPa) = 0.430040 -0.009270 Cell parameter : a (A) = 9.558889 9.200067 Cell parameter : b (A) = 8.827590 9.187631 Cell parameter : c (A) = 9.237376 9.280295 Cell angle : alpha (o) = 94.474804 94.845386 Cell angle : beta (o) = 95.793302 94.826703 Cell angle : gamma (o) = 97.433880 95.229913 Cell volume : (A**3) = 765.684315 773.225818 ** Time : 0.72000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.382222 1.359649 Potential energy (eV) = -1537.576495 -1534.057877 Total energy (eV) = -1536.194273 -1532.698228 Temperature (K) = 305.523897 300.534355 C/S temperature (K) = 0.560012 0.576247 Pressure (GPa) = 1.733347 0.002700 Cell parameter : a (A) = 9.337290 9.201020 Cell parameter : b (A) = 8.847831 9.185272 Cell parameter : c (A) = 9.304828 9.280465 Cell angle : alpha (o) = 94.475600 94.842818 Cell angle : beta (o) = 96.773923 94.840226 Cell angle : gamma (o) = 96.653627 95.239800 Cell volume : (A**3) = 754.924612 773.098726 ** Time : 0.72500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.422757 1.360084 Potential energy (eV) = -1537.570324 -1534.082101 Total energy (eV) = -1536.147567 -1532.722017 Temperature (K) = 314.483586 300.630556 C/S temperature (K) = 0.509350 0.575786 Pressure (GPa) = 1.458345 0.012728 Cell parameter : a (A) = 9.126620 9.200507 Cell parameter : b (A) = 8.975838 9.183827 Cell parameter : c (A) = 9.396477 9.281265 Cell angle : alpha (o) = 94.098850 94.837687 Cell angle : beta (o) = 96.847295 94.854068 Cell angle : gamma (o) = 95.567634 95.242060 Cell volume : (A**3) = 757.964006 772.994349 ** Time : 0.73000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.393328 1.360312 Potential energy (eV) = -1534.819921 -1534.087155 Total energy (eV) = -1533.426593 -1532.726843 Temperature (K) = 307.978822 300.680887 C/S temperature (K) = 0.463748 0.575019 Pressure (GPa) = -0.289354 0.010420 Cell parameter : a (A) = 8.989487 9.199061 Cell parameter : b (A) = 9.216932 9.184054 Cell parameter : c (A) = 9.438845 9.282344 Cell angle : alpha (o) = 93.438865 94.828106 Cell angle : beta (o) = 96.119543 94.862735 Cell angle : gamma (o) = 95.093870 95.241045 Cell volume : (A**3) = 772.625927 772.991825 ** Time : 0.73500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.372075 1.360392 Potential energy (eV) = -1530.813133 -1534.064882 Total energy (eV) = -1529.441058 -1532.704490 Temperature (K) = 303.280899 300.698574 C/S temperature (K) = 0.444598 0.574131 Pressure (GPa) = -1.442261 0.000369 Cell parameter : a (A) = 8.912099 9.197109 Cell parameter : b (A) = 9.481070 9.186074 Cell parameter : c (A) = 9.395523 9.283114 Cell angle : alpha (o) = 93.071900 94.816159 Cell angle : beta (o) = 95.169209 94.864820 Cell angle : gamma (o) = 95.545713 95.243118 Cell volume : (A**3) = 785.401277 773.076243 ** Time : 0.74000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.328980 1.360180 Potential energy (eV) = -1528.927144 -1534.030168 Total energy (eV) = -1527.598164 -1532.669988 Temperature (K) = 293.755292 300.651660 C/S temperature (K) = 0.484259 0.573524 Pressure (GPa) = -1.274008 -0.008242 Cell parameter : a (A) = 8.862555 9.194849 Cell parameter : b (A) = 9.652191 9.189224 Cell parameter : c (A) = 9.300070 9.283229 Cell angle : alpha (o) = 93.484092 94.807159 Cell angle : beta (o) = 94.510854 94.862429 Cell angle : gamma (o) = 96.558914 95.252009 Cell volume : (A**3) = 785.944783 773.163193 ** Time : 0.74500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292818 1.359727 Potential energy (eV) = -1531.170004 -1534.010972 Total energy (eV) = -1529.877187 -1532.651245 Temperature (K) = 285.762095 300.551730 C/S temperature (K) = 0.494386 0.572993 Pressure (GPa) = -0.340627 -0.010585 Cell parameter : a (A) = 8.826700 9.192378 Cell parameter : b (A) = 9.663809 9.192409 Cell parameter : c (A) = 9.229820 9.282871 Cell angle : alpha (o) = 94.638714 94.806028 Cell angle : beta (o) = 94.300597 94.858658 Cell angle : gamma (o) = 97.398154 95.266412 Cell volume : (A**3) = 775.277821 773.177385 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.311443 1.359406 Potential energy (eV) = -1535.467306 -1534.020681 Total energy (eV) = -1534.155863 -1532.661275 Temperature (K) = 289.879051 300.480579 C/S temperature (K) = 0.591360 0.573115 Pressure (GPa) = 0.804582 -0.005336 Cell parameter : a (A) = 8.812555 9.189846 Cell parameter : b (A) = 9.523784 9.194618 Cell parameter : c (A) = 9.241447 9.282594 Cell angle : alpha (o) = 95.988968 94.813914 Cell angle : beta (o) = 94.366284 94.855375 Cell angle : gamma (o) = 97.384181 95.280531 Cell volume : (A**3) = 761.834336 773.101765 ** Time : 0.75500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.402485 1.359691 Potential energy (eV) = -1537.976583 -1534.046879 Total energy (eV) = -1536.574098 -1532.687188 Temperature (K) = 310.002792 300.543640 C/S temperature (K) = 0.537529 0.572880 Pressure (GPa) = 1.595128 0.005217 Cell parameter : a (A) = 8.858676 9.187653 Cell parameter : b (A) = 9.306124 9.195357 Cell parameter : c (A) = 9.324900 9.282875 Cell angle : alpha (o) = 96.825068 94.827233 Cell angle : beta (o) = 94.333251 94.851918 Cell angle : gamma (o) = 96.469288 95.288403 Cell volume : (A**3) = 755.347591 772.984187 ** Time : 0.76000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.416765 1.360066 Potential energy (eV) = -1537.303935 -1534.068307 Total energy (eV) = -1535.887169 -1532.708241 Temperature (K) = 313.159295 300.626638 C/S temperature (K) = 0.511740 0.572478 Pressure (GPa) = 0.925441 0.011229 Cell parameter : a (A) = 9.013759 9.186509 Cell parameter : b (A) = 9.109123 9.194789 Cell parameter : c (A) = 9.411897 9.283723 Cell angle : alpha (o) = 96.747046 94.839864 Cell angle : beta (o) = 93.909049 94.845715 Cell angle : gamma (o) = 95.436667 95.289379 Cell volume : (A**3) = 761.520491 772.908768 ** Time : 0.76500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.392488 1.360278 Potential energy (eV) = -1534.012365 -1534.067941 Total energy (eV) = -1532.619877 -1532.707663 Temperature (K) = 307.793026 300.673477 C/S temperature (K) = 0.454700 0.571708 Pressure (GPa) = -0.550785 0.007358 Cell parameter : a (A) = 9.262812 9.187007 Cell parameter : b (A) = 8.979473 9.193382 Cell parameter : c (A) = 9.431640 9.284690 Cell angle : alpha (o) = 95.975760 94.847288 Cell angle : beta (o) = 93.306076 94.835652 Cell angle : gamma (o) = 95.139279 95.288398 Cell volume : (A**3) = 775.299546 772.924394 ** Time : 0.77000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365896 1.360315 Potential energy (eV) = -1530.028711 -1534.041713 Total energy (eV) = -1528.662815 -1532.681398 Temperature (K) = 301.915314 300.681541 C/S temperature (K) = 0.441005 0.570859 Pressure (GPa) = -1.247015 -0.000877 Cell parameter : a (A) = 9.511975 9.189117 Cell parameter : b (A) = 8.904350 9.191505 Cell parameter : c (A) = 9.370143 9.285245 Cell angle : alpha (o) = 95.106013 94.848968 Cell angle : beta (o) = 93.123576 94.824534 Cell angle : gamma (o) = 95.744758 95.291361 Cell volume : (A**3) = 784.901492 773.002168 ** Time : 0.77500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.318337 1.360044 Potential energy (eV) = -1528.834140 -1534.008115 Total energy (eV) = -1527.515803 -1532.648071 Temperature (K) = 291.402844 300.621678 C/S temperature (K) = 0.496529 0.570379 Pressure (GPa) = -1.002578 -0.007341 Cell parameter : a (A) = 9.657281 9.192138 Cell parameter : b (A) = 8.860573 9.189370 Cell parameter : c (A) = 9.279643 9.285209 Cell angle : alpha (o) = 94.575295 94.847202 Cell angle : beta (o) = 93.743560 94.817560 Cell angle : gamma (o) = 96.785229 95.300999 Cell volume : (A**3) = 783.733634 773.071403 ** Time : 0.78000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.290410 1.359598 Potential energy (eV) = -1531.767143 -1533.993750 Total energy (eV) = -1530.476732 -1532.634153 Temperature (K) = 285.230011 300.523013 C/S temperature (K) = 0.500806 0.569933 Pressure (GPa) = -0.294539 -0.009277 Cell parameter : a (A) = 9.642530 9.195025 Cell parameter : b (A) = 8.833924 9.187092 Cell parameter : c (A) = 9.233389 9.284877 Cell angle : alpha (o) = 94.458241 94.844709 Cell angle : beta (o) = 94.994841 94.818697 Cell angle : gamma (o) = 97.490649 95.315035 Cell volume : (A**3) = 773.673418 773.075262 ** Time : 0.78500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323889 1.359370 Potential energy (eV) = -1536.075902 -1534.007012 Total energy (eV) = -1534.752013 -1532.647642 Temperature (K) = 292.630060 300.472740 C/S temperature (K) = 0.597762 0.570111 Pressure (GPa) = 0.750523 -0.004586 Cell parameter : a (A) = 9.480366 9.196842 Cell parameter : b (A) = 8.828260 9.184806 Cell parameter : c (A) = 9.266566 9.284760 Cell angle : alpha (o) = 94.535331 94.842738 Cell angle : beta (o) = 96.262139 94.827890 Cell angle : gamma (o) = 97.261076 95.327430 Cell volume : (A**3) = 761.357730 773.000628 ** Time : 0.79000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.419589 1.359751 Potential energy (eV) = -1538.047484 -1534.032585 Total energy (eV) = -1536.627895 -1532.672834 Temperature (K) = 313.783470 300.556985 C/S temperature (K) = 0.525761 0.569830 Pressure (GPa) = 1.583055 0.005427 Cell parameter : a (A) = 9.252535 9.197195 Cell parameter : b (A) = 8.885234 9.182910 Cell parameter : c (A) = 9.352039 9.285186 Cell angle : alpha (o) = 94.425717 94.840099 Cell angle : beta (o) = 96.877806 94.840865 Cell angle : gamma (o) = 96.236226 95.333182 Cell volume : (A**3) = 755.616380 772.890601 ** Time : 0.79500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407318 1.360050 Potential energy (eV) = -1536.886140 -1534.050532 Total energy (eV) = -1535.478822 -1532.690481 Temperature (K) = 311.071003 300.623111 C/S temperature (K) = 0.493932 0.569353 Pressure (GPa) = 0.879534 0.010877 Cell parameter : a (A) = 9.061086 9.196339 Cell parameter : b (A) = 9.054775 9.182104 Cell parameter : c (A) = 9.423446 9.286055 Cell angle : alpha (o) = 93.911478 94.834258 Cell angle : beta (o) = 96.573657 94.851763 Cell angle : gamma (o) = 95.306627 95.333015 Cell volume : (A**3) = 762.351131 772.824315 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.387152 1.360220 Potential energy (eV) = -1533.340107 -1534.046092 Total energy (eV) = -1531.952954 -1532.685872 Temperature (K) = 306.613627 300.660552 C/S temperature (K) = 0.457041 0.568651 Pressure (GPa) = -0.603602 0.006842 Cell parameter : a (A) = 8.945668 9.194772 Cell parameter : b (A) = 9.312348 9.182918 Cell parameter : c (A) = 9.425999 9.286930 Cell angle : alpha (o) = 93.315511 94.824766 Cell angle : beta (o) = 95.694865 94.857032 Cell angle : gamma (o) = 95.218001 95.332296 Cell volume : (A**3) = 776.347772 772.846337 ** Time : 0.80500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356883 1.360199 Potential energy (eV) = -1529.712057 -1534.019172 Total energy (eV) = -1528.355174 -1532.658973 Temperature (K) = 299.922945 300.655970 C/S temperature (K) = 0.451128 0.567921 Pressure (GPa) = -1.356197 -0.001705 Cell parameter : a (A) = 8.885155 9.192849 Cell parameter : b (A) = 9.554779 9.185228 Cell parameter : c (A) = 9.358348 9.287374 Cell angle : alpha (o) = 93.242424 94.814938 Cell angle : beta (o) = 94.845372 94.856960 Cell angle : gamma (o) = 95.976174 95.336296 Cell volume : (A**3) = 785.627763 772.925725 ** Time : 0.81000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310559 1.359893 Potential energy (eV) = -1529.383112 -1533.990554 Total energy (eV) = -1528.072553 -1532.630662 Temperature (K) = 289.683568 300.588239 C/S temperature (K) = 0.498355 0.567491 Pressure (GPa) = -1.112217 -0.008565 Cell parameter : a (A) = 8.848932 9.190726 Cell parameter : b (A) = 9.675247 9.188253 Cell parameter : c (A) = 9.272713 9.287283 Cell angle : alpha (o) = 93.980829 94.809789 Cell angle : beta (o) = 94.392340 94.854092 Cell angle : gamma (o) = 97.013079 95.346646 Cell volume : (A**3) = 783.142124 772.988789 ** Time : 0.81500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292407 1.359479 Potential energy (eV) = -1532.882975 -1533.983760 Total energy (eV) = -1531.590568 -1532.624281 Temperature (K) = 285.671260 300.496724 C/S temperature (K) = 0.508061 0.567127 Pressure (GPa) = -0.164032 -0.009653 Cell parameter : a (A) = 8.821690 9.188462 Cell parameter : b (A) = 9.625166 9.190933 Cell parameter : c (A) = 9.234841 9.286961 Cell angle : alpha (o) = 95.261808 94.812562 Cell angle : beta (o) = 94.339179 94.850933 Cell angle : gamma (o) = 97.551096 95.360170 Cell volume : (A**3) = 770.995332 772.976559 ** Time : 0.82000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337923 1.359347 Potential energy (eV) = -1536.911374 -1534.001611 Total energy (eV) = -1535.573451 -1532.642264 Temperature (K) = 295.732171 300.467672 C/S temperature (K) = 0.595694 0.567301 Pressure (GPa) = 1.180728 -0.002560 Cell parameter : a (A) = 8.819658 9.186213 Cell parameter : b (A) = 9.437082 9.192434 Cell parameter : c (A) = 9.273836 9.286881 Cell angle : alpha (o) = 96.434705 94.822453 Cell angle : beta (o) = 94.417946 94.848292 Cell angle : gamma (o) = 97.107757 95.370826 Cell volume : (A**3) = 757.880531 772.884510 ** Time : 0.82500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.432973 1.359793 Potential energy (eV) = -1538.138527 -1534.026683 Total energy (eV) = -1536.705554 -1532.666890 Temperature (K) = 316.741789 300.566303 C/S temperature (K) = 0.519183 0.567009 Pressure (GPa) = 1.778441 0.008222 Cell parameter : a (A) = 8.898921 9.184472 Cell parameter : b (A) = 9.210931 9.192546 Cell parameter : c (A) = 9.360258 9.287326 Cell angle : alpha (o) = 96.880059 94.834924 Cell angle : beta (o) = 94.247680 94.844652 Cell angle : gamma (o) = 96.012912 95.374718 Cell volume : (A**3) = 754.599376 772.773691 ** Time : 0.83000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.402391 1.360050 Potential energy (eV) = -1536.331189 -1534.040566 Total energy (eV) = -1534.928798 -1532.680516 Temperature (K) = 309.981898 300.623023 C/S temperature (K) = 0.494476 0.566572 Pressure (GPa) = 0.511661 0.011142 Cell parameter : a (A) = 9.099526 9.183960 Cell parameter : b (A) = 9.041043 9.191633 Cell parameter : c (A) = 9.426378 9.288164 Cell angle : alpha (o) = 96.449864 94.844652 Cell angle : beta (o) = 93.709318 94.837813 Cell angle : gamma (o) = 95.215161 95.373757 Cell volume : (A**3) = 765.200379 772.728069 ** Time : 0.83500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.383287 1.360189 Potential energy (eV) = -1532.384407 -1534.030648 Total energy (eV) = -1531.001120 -1532.670459 Temperature (K) = 305.759245 300.653779 C/S temperature (K) = 0.455441 0.565907 Pressure (GPa) = -1.056996 0.004532 Cell parameter : a (A) = 9.368601 9.185066 Cell parameter : b (A) = 8.943459 9.190147 Cell parameter : c (A) = 9.418289 9.288943 Cell angle : alpha (o) = 95.581410 94.849064 Cell angle : beta (o) = 93.228346 94.828175 Cell angle : gamma (o) = 95.323498 95.373456 Cell volume : (A**3) = 780.306172 772.773447 ** Time : 0.84000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347987 1.360117 Potential energy (eV) = -1529.117491 -1534.001403 Total energy (eV) = -1527.769504 -1532.641287 Temperature (K) = 297.956601 300.637725 C/S temperature (K) = 0.462902 0.565294 Pressure (GPa) = -1.468298 -0.004273 Cell parameter : a (A) = 9.589854 9.187476 Cell parameter : b (A) = 8.887287 9.188345 Cell parameter : c (A) = 9.341462 9.289256 Cell angle : alpha (o) = 94.843993 94.849034 Cell angle : beta (o) = 93.368606 94.819488 Cell angle : gamma (o) = 96.196600 95.378355 Cell volume : (A**3) = 786.819948 772.857057 ** Time : 0.84500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.302209 1.359774 Potential energy (eV) = -1529.701210 -1533.975959 Total energy (eV) = -1528.399001 -1532.616185 Temperature (K) = 287.837955 300.561986 C/S temperature (K) = 0.499163 0.564903 Pressure (GPa) = -0.839383 -0.009248 Cell parameter : a (A) = 9.668859 9.190324 Cell parameter : b (A) = 8.847887 9.186330 Cell parameter : c (A) = 9.258282 9.289072 Cell angle : alpha (o) = 94.512764 94.847044 Cell angle : beta (o) = 94.284600 94.816323 Cell angle : gamma (o) = 97.187906 95.389063 Cell volume : (A**3) = 780.507906 772.902328 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.295651 1.359397 Potential energy (eV) = -1533.707754 -1533.974381 Total energy (eV) = -1532.412103 -1532.614984 Temperature (K) = 286.388465 300.478613 C/S temperature (K) = 0.570151 0.564933 Pressure (GPa) = 0.273265 -0.007749 Cell parameter : a (A) = 9.581235 9.192623 Cell parameter : b (A) = 8.821396 9.184183 Cell parameter : c (A) = 9.237023 9.288766 Cell angle : alpha (o) = 94.522463 94.845135 Cell angle : beta (o) = 95.590945 94.820879 Cell angle : gamma (o) = 97.533020 95.401674 Cell volume : (A**3) = 766.963662 772.867395 ** Time : 0.85500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358819 1.359393 Potential energy (eV) = -1537.391894 -1533.994366 Total energy (eV) = -1536.033075 -1532.634973 Temperature (K) = 300.350983 300.477866 C/S temperature (K) = 0.593617 0.565101 Pressure (GPa) = 1.416890 0.000471 Cell parameter : a (A) = 9.378323 9.193709 Cell parameter : b (A) = 8.833854 9.182135 Cell parameter : c (A) = 9.295894 9.288808 Cell angle : alpha (o) = 94.570580 94.843529 Cell angle : beta (o) = 96.611182 94.831349 Cell angle : gamma (o) = 96.891752 95.410388 Cell volume : (A**3) = 756.064374 772.769131 ** Time : 0.86000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.431879 1.359815 Potential energy (eV) = -1537.991730 -1534.017607 Total energy (eV) = -1536.559850 -1532.657792 Temperature (K) = 316.500086 300.571019 C/S temperature (K) = 0.509904 0.564780 Pressure (GPa) = 1.471267 0.009022 Cell parameter : a (A) = 9.161396 9.193522 Cell parameter : b (A) = 8.939892 9.180726 Cell parameter : c (A) = 9.388603 9.289388 Cell angle : alpha (o) = 94.299119 94.840364 Cell angle : beta (o) = 96.813923 94.842875 Cell angle : gamma (o) = 95.785434 95.412569 Cell volume : (A**3) = 756.677724 772.675577 ** Time : 0.86500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.397769 1.360034 Potential energy (eV) = -1535.666354 -1534.027137 Total energy (eV) = -1534.268585 -1532.667103 Temperature (K) = 308.960354 300.619512 C/S temperature (K) = 0.470753 0.564237 Pressure (GPa) = 0.035692 0.009033 Cell parameter : a (A) = 9.006553 9.192441 Cell parameter : b (A) = 9.159539 9.180604 Cell parameter : c (A) = 9.440395 9.290261 Cell angle : alpha (o) = 93.700754 94.833777 Cell angle : beta (o) = 96.203604 94.850741 Cell angle : gamma (o) = 95.171137 95.411173 Cell volume : (A**3) = 768.908629 772.653802 ** Time : 0.87000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.377734 1.360136 Potential energy (eV) = -1531.651670 -1534.013485 Total energy (eV) = -1530.273936 -1532.653349 Temperature (K) = 304.531886 300.641997 C/S temperature (K) = 0.452471 0.563594 Pressure (GPa) = -1.170587 0.002105 Cell parameter : a (A) = 8.916540 9.190855 Cell parameter : b (A) = 9.422841 9.181996 Cell parameter : c (A) = 9.409528 9.290946 Cell angle : alpha (o) = 93.280539 94.824850 Cell angle : beta (o) = 95.297596 94.853309 Cell angle : gamma (o) = 95.490834 95.411631 Cell volume : (A**3) = 781.849177 772.706649 ** Time : 0.87500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337314 1.360005 Potential energy (eV) = -1529.103963 -1533.985431 Total energy (eV) = -1527.766648 -1532.625425 Temperature (K) = 295.597605 300.613172 C/S temperature (K) = 0.485140 0.563146 Pressure (GPa) = -1.260708 -0.005119 Cell parameter : a (A) = 8.863838 9.188986 Cell parameter : b (A) = 9.617513 9.184485 Cell parameter : c (A) = 9.321728 9.291122 Cell angle : alpha (o) = 93.552641 94.817580 Cell angle : beta (o) = 94.623761 94.851997 Cell angle : gamma (o) = 96.458740 95.417614 Cell volume : (A**3) = 785.019143 772.777006 ** Time : 0.88000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.295822 1.359641 Potential energy (eV) = -1530.629795 -1533.966365 Total energy (eV) = -1529.333974 -1532.606724 Temperature (K) = 286.426087 300.532563 C/S temperature (K) = 0.500081 0.562788 Pressure (GPa) = -0.597190 -0.008535 Cell parameter : a (A) = 8.829513 9.186944 Cell parameter : b (A) = 9.663628 9.187207 Cell parameter : c (A) = 9.247945 9.290877 Cell angle : alpha (o) = 94.561132 94.816123 Cell angle : beta (o) = 94.377544 94.849302 Cell angle : gamma (o) = 97.365009 95.428679 Cell volume : (A**3) = 777.100171 772.801570 ** Time : 0.88500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.302300 1.359317 Potential energy (eV) = -1534.894789 -1533.971610 Total energy (eV) = -1533.592489 -1532.612293 Temperature (K) = 287.857977 300.460956 C/S temperature (K) = 0.599883 0.562997 Pressure (GPa) = 0.437008 -0.006162 Cell parameter : a (A) = 8.812015 9.184826 Cell parameter : b (A) = 9.549289 9.189253 Cell parameter : c (A) = 9.245839 9.290622 Cell angle : alpha (o) = 95.839896 94.821907 Cell angle : beta (o) = 94.431336 94.846940 Cell angle : gamma (o) = 97.491322 95.440332 Cell volume : (A**3) = 764.139818 772.752633 ** Time : 0.89000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.382603 1.359448 Potential energy (eV) = -1537.959358 -1533.994013 Total energy (eV) = -1536.576755 -1532.634565 Temperature (K) = 305.608108 300.489872 C/S temperature (K) = 0.570386 0.563039 Pressure (GPa) = 1.486246 0.002150 Cell parameter : a (A) = 8.841633 9.182898 Cell parameter : b (A) = 9.335760 9.190076 Cell parameter : c (A) = 9.315279 9.290761 Cell angle : alpha (o) = 96.713082 94.832532 Cell angle : beta (o) = 94.448436 94.844701 Cell angle : gamma (o) = 96.671459 95.447249 Cell volume : (A**3) = 755.227217 772.654176 ** Time : 0.89500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.426719 1.359823 Potential energy (eV) = -1537.779396 -1534.015160 Total energy (eV) = -1536.352678 -1532.655337 Temperature (K) = 315.359396 300.572942 C/S temperature (K) = 0.515546 0.562773 Pressure (GPa) = 1.282181 0.009293 Cell parameter : a (A) = 8.973053 9.181725 Cell parameter : b (A) = 9.127105 9.189724 Cell parameter : c (A) = 9.400561 9.291374 Cell angle : alpha (o) = 96.738050 94.843177 Cell angle : beta (o) = 94.111949 94.840608 Cell angle : gamma (o) = 95.597302 95.448087 Cell volume : (A**3) = 758.226410 772.573574 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.395542 1.360022 Potential energy (eV) = -1534.840620 -1534.019746 Total energy (eV) = -1533.445078 -1532.659724 Temperature (K) = 308.468174 300.616804 C/S temperature (K) = 0.463642 0.562223 Pressure (GPa) = -0.210015 0.007916 Cell parameter : a (A) = 9.210879 9.181887 Cell parameter : b (A) = 8.987697 9.188602 Cell parameter : c (A) = 9.433802 9.292166 Cell angle : alpha (o) = 96.049077 94.849877 Cell angle : beta (o) = 93.542227 94.833395 Cell angle : gamma (o) = 95.180277 95.446599 Cell volume : (A**3) = 771.445916 772.567309 ** Time : 0.90500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.371138 1.360083 Potential energy (eV) = -1530.745714 -1534.001658 Total energy (eV) = -1529.374576 -1532.641574 Temperature (K) = 303.073866 300.630379 C/S temperature (K) = 0.444789 0.561574 Pressure (GPa) = -1.257489 0.000805 Cell parameter : a (A) = 9.470059 9.183479 Cell parameter : b (A) = 8.910078 9.187063 Cell parameter : c (A) = 9.389285 9.292702 Cell angle : alpha (o) = 95.203691 94.851831 Cell angle : beta (o) = 93.294620 94.824893 Cell angle : gamma (o) = 95.686256 95.447923 Cell volume : (A**3) = 783.343152 772.626844 ** Time : 0.91000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325905 1.359895 Potential energy (eV) = -1528.929819 -1533.973790 Total energy (eV) = -1527.603914 -1532.613895 Temperature (K) = 293.075644 300.588870 C/S temperature (K) = 0.495647 0.561212 Pressure (GPa) = -1.230132 -0.005959 Cell parameter : a (A) = 9.637981 9.185977 Cell parameter : b (A) = 8.864870 9.185293 Cell parameter : c (A) = 9.303563 9.292762 Cell angle : alpha (o) = 94.655860 94.850755 Cell angle : beta (o) = 93.785658 94.819183 Cell angle : gamma (o) = 96.701399 95.454811 Cell volume : (A**3) = 784.563632 772.692431 ** Time : 0.91500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.291517 1.359522 Potential energy (eV) = -1531.339197 -1533.959394 Total energy (eV) = -1530.047680 -1532.599872 Temperature (K) = 285.474649 300.506279 C/S temperature (K) = 0.510300 0.560934 Pressure (GPa) = -0.478190 -0.008613 Cell parameter : a (A) = 9.645524 9.188488 Cell parameter : b (A) = 8.833497 9.183370 Cell parameter : c (A) = 9.245635 9.292504 Cell angle : alpha (o) = 94.512073 94.848904 Cell angle : beta (o) = 94.916319 94.819714 Cell angle : gamma (o) = 97.472622 95.465837 Cell volume : (A**3) = 774.975374 772.704906 ** Time : 0.92000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.313234 1.359270 Potential energy (eV) = -1535.732982 -1533.969033 Total energy (eV) = -1534.419748 -1532.609763 Temperature (K) = 290.274855 300.450673 C/S temperature (K) = 0.614625 0.561225 Pressure (GPa) = 0.699840 -0.004914 Cell parameter : a (A) = 9.497715 9.190169 Cell parameter : b (A) = 8.819537 9.181393 Cell parameter : c (A) = 9.261481 9.292336 Cell angle : alpha (o) = 94.589405 94.847494 Cell angle : beta (o) = 96.136392 94.826870 Cell angle : gamma (o) = 97.358904 95.476125 Cell volume : (A**3) = 761.531642 772.644182 ** Time : 0.92500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407830 1.359533 Potential energy (eV) = -1538.162222 -1533.991699 Total energy (eV) = -1536.754392 -1532.632166 Temperature (K) = 311.184303 300.508693 C/S temperature (K) = 0.550293 0.561166 Pressure (GPa) = 1.678047 0.004136 Cell parameter : a (A) = 9.273462 9.190619 Cell parameter : b (A) = 8.864326 9.179679 Cell parameter : c (A) = 9.339165 9.292589 Cell angle : alpha (o) = 94.533877 94.845798 Cell angle : beta (o) = 96.796636 94.837517 Cell angle : gamma (o) = 96.395733 95.481096 Cell volume : (A**3) = 754.251424 772.544762 ** Time : 0.93000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.413755 1.359824 Potential energy (eV) = -1537.359076 -1534.009803 Total energy (eV) = -1535.945321 -1532.649979 Temperature (K) = 312.493941 300.573129 C/S temperature (K) = 0.502020 0.560848 Pressure (GPa) = 1.047871 0.009715 Cell parameter : a (A) = 9.078061 9.190014 Cell parameter : b (A) = 9.021617 9.178829 Cell parameter : c (A) = 9.418238 9.293264 Cell angle : alpha (o) = 94.095576 94.841765 Cell angle : beta (o) = 96.585245 94.846913 Cell angle : gamma (o) = 95.417650 95.480755 Cell volume : (A**3) = 760.187760 772.478326 ** Time : 0.93500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.390206 1.359987 Potential energy (eV) = -1534.006243 -1534.009784 Total energy (eV) = -1532.616037 -1532.649797 Temperature (K) = 307.288661 300.609041 C/S temperature (K) = 0.461538 0.560317 Pressure (GPa) = -0.567585 0.006448 Cell parameter : a (A) = 8.957045 9.188768 Cell parameter : b (A) = 9.274664 9.179342 Cell parameter : c (A) = 9.435668 9.294026 Cell angle : alpha (o) = 93.521777 94.834706 Cell angle : beta (o) = 95.779630 94.851901 Cell angle : gamma (o) = 95.231923 95.479424 Cell volume : (A**3) = 774.646069 772.489918 ** Time : 0.94000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362342 1.359999 Potential energy (eV) = -1530.185658 -1533.989443 Total energy (eV) = -1528.823316 -1532.629443 Temperature (K) = 301.129632 300.611810 C/S temperature (K) = 0.449311 0.559727 Pressure (GPa) = -1.411010 -0.001175 Cell parameter : a (A) = 8.890109 9.187179 Cell parameter : b (A) = 9.522545 9.181167 Cell parameter : c (A) = 9.377054 9.294468 Cell angle : alpha (o) = 93.389168 94.827017 Cell angle : beta (o) = 94.957361 94.852462 Cell angle : gamma (o) = 95.916904 95.481751 Cell volume : (A**3) = 784.789716 772.555343 ** Time : 0.94500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.315795 1.359765 Potential energy (eV) = -1529.359191 -1533.964944 Total energy (eV) = -1528.043396 -1532.605179 Temperature (K) = 290.840967 300.560113 C/S temperature (K) = 0.501431 0.559418 Pressure (GPa) = -1.126959 -0.007134 Cell parameter : a (A) = 8.847582 9.185382 Cell parameter : b (A) = 9.656205 9.183681 Cell parameter : c (A) = 9.288963 9.294438 Cell angle : alpha (o) = 94.018011 94.822737 Cell angle : beta (o) = 94.497086 94.850582 Cell angle : gamma (o) = 96.943831 95.489487 Cell volume : (A**3) = 782.806240 772.609580 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.290844 1.359403 Potential energy (eV) = -1532.548305 -1533.957488 Total energy (eV) = -1531.257461 -1532.598085 Temperature (K) = 285.325823 300.479932 C/S temperature (K) = 0.511687 0.559167 Pressure (GPa) = -0.169241 -0.008096 Cell parameter : a (A) = 8.816883 9.183443 Cell parameter : b (A) = 9.623428 9.185995 Cell parameter : c (A) = 9.241704 9.294161 Cell angle : alpha (o) = 95.198789 94.824716 Cell angle : beta (o) = 94.427857 94.848357 Cell angle : gamma (o) = 97.544414 95.500303 Cell volume : (A**3) = 771.000946 772.601114 ** Time : 0.95500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.327559 1.359236 Potential energy (eV) = -1536.749498 -1533.972106 Total energy (eV) = -1535.421939 -1532.612870 Temperature (K) = 293.441363 300.443081 C/S temperature (K) = 0.614735 0.559458 Pressure (GPa) = 1.073861 -0.002569 Cell parameter : a (A) = 8.812347 9.181500 Cell parameter : b (A) = 9.449930 9.187377 Cell parameter : c (A) = 9.272598 9.294048 Cell angle : alpha (o) = 96.332193 94.832608 Cell angle : beta (o) = 94.514134 94.846607 Cell angle : gamma (o) = 97.194042 95.509170 Cell volume : (A**3) = 758.073877 772.525055 ** Time : 0.96000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.428562 1.359597 Potential energy (eV) = -1538.337950 -1533.994845 Total energy (eV) = -1536.909387 -1532.635248 Temperature (K) = 315.766870 300.522893 C/S temperature (K) = 0.534741 0.559329 Pressure (GPa) = 1.704809 0.006310 Cell parameter : a (A) = 8.883688 9.179949 Cell parameter : b (A) = 9.227604 9.187586 Cell parameter : c (A) = 9.357105 9.294376 Cell angle : alpha (o) = 96.811460 94.842915 Cell angle : beta (o) = 94.393366 94.844246 Cell angle : gamma (o) = 96.139431 95.512453 Cell volume : (A**3) = 754.164394 772.429427 ** Time : 0.96500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.406059 1.359838 Potential energy (eV) = -1536.791726 -1534.009336 Total energy (eV) = -1535.385667 -1532.649499 Temperature (K) = 310.792734 300.576104 C/S temperature (K) = 0.505001 0.559048 Pressure (GPa) = 0.599080 0.009304 Cell parameter : a (A) = 9.072371 9.179391 Cell parameter : b (A) = 9.051841 9.186883 Cell parameter : c (A) = 9.427346 9.295065 Cell angle : alpha (o) = 96.449257 94.851238 Cell angle : beta (o) = 93.909864 94.839405 Cell angle : gamma (o) = 95.302151 95.511363 Cell volume : (A**3) = 763.579623 772.383573 ** Time : 0.97000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.385926 1.359972 Potential energy (eV) = -1532.979813 -1534.004029 Total energy (eV) = -1531.593886 -1532.644057 Temperature (K) = 306.342681 300.605829 C/S temperature (K) = 0.459551 0.558535 Pressure (GPa) = -0.928030 0.004300 Cell parameter : a (A) = 9.335112 9.180194 Cell parameter : b (A) = 8.946585 9.185644 Cell parameter : c (A) = 9.425895 9.295740 Cell angle : alpha (o) = 95.631302 94.855259 Cell angle : beta (o) = 93.430657 94.832144 Cell angle : gamma (o) = 95.342372 95.510492 Cell volume : (A**3) = 778.131395 772.413201 ** Time : 0.97500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352320 1.359933 Potential energy (eV) = -1529.520031 -1533.981035 Total energy (eV) = -1528.167711 -1532.621102 Temperature (K) = 298.914290 300.597154 C/S temperature (K) = 0.463268 0.558046 Pressure (GPa) = -1.397306 -0.002927 Cell parameter : a (A) = 9.561517 9.182150 Cell parameter : b (A) = 8.885608 9.184106 Cell parameter : c (A) = 9.354085 9.296039 Cell angle : alpha (o) = 94.911699 94.855548 Cell angle : beta (o) = 93.507169 94.825349 Cell angle : gamma (o) = 96.164985 95.513849 Cell volume : (A**3) = 785.235591 772.478956 ** Time : 0.98000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.305382 1.359655 Potential energy (eV) = -1529.708167 -1533.959234 Total energy (eV) = -1528.402785 -1532.599580 Temperature (K) = 288.539208 300.535634 C/S temperature (K) = 0.505170 0.557777 Pressure (GPa) = -0.872293 -0.007381 Cell parameter : a (A) = 9.655177 9.184563 Cell parameter : b (A) = 8.845125 9.182376 Cell parameter : c (A) = 9.271150 9.295912 Cell angle : alpha (o) = 94.575517 94.854120 Cell angle : beta (o) = 94.324233 94.822792 Cell angle : gamma (o) = 97.150211 95.522197 Cell volume : (A**3) = 780.186805 772.518282 ** Time : 0.98500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292947 1.359316 Potential energy (eV) = -1533.540154 -1533.957107 Total energy (eV) = -1532.247207 -1532.597791 Temperature (K) = 285.790743 300.460787 C/S temperature (K) = 0.565510 0.557816 Pressure (GPa) = 0.127594 -0.006817 Cell parameter : a (A) = 9.583822 9.186590 Cell parameter : b (A) = 8.818910 9.180531 Cell parameter : c (A) = 9.244753 9.295652 Cell angle : alpha (o) = 94.577462 94.852715 Cell angle : beta (o) = 95.545646 94.826461 Cell angle : gamma (o) = 97.540327 95.532442 Cell volume : (A**3) = 767.579559 772.493212 ** Time : 0.99000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349223 1.359265 Potential energy (eV) = -1537.404485 -1533.974518 Total energy (eV) = -1536.055262 -1532.615253 Temperature (K) = 298.229736 300.449519 C/S temperature (K) = 0.613749 0.558098 Pressure (GPa) = 1.266386 -0.000487 Cell parameter : a (A) = 9.389816 9.187616 Cell parameter : b (A) = 8.827804 9.178750 Cell parameter : c (A) = 9.295963 9.295654 Cell angle : alpha (o) = 94.640951 94.851646 Cell angle : beta (o) = 96.535841 94.835095 Cell angle : gamma (o) = 96.960551 95.539654 Cell volume : (A**3) = 756.393648 772.411902 ** Time : 0.99500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.434655 1.359644 Potential energy (eV) = -1538.231106 -1533.995908 Total energy (eV) = -1536.796451 -1532.636264 Temperature (K) = 317.113581 300.533258 C/S temperature (K) = 0.517005 0.557892 Pressure (GPa) = 1.528308 0.007195 Cell parameter : a (A) = 9.171445 9.187535 Cell parameter : b (A) = 8.924113 9.177470 Cell parameter : c (A) = 9.384075 9.296098 Cell angle : alpha (o) = 94.418117 94.849467 Cell angle : beta (o) = 96.769957 94.844818 Cell angle : gamma (o) = 95.873774 95.541333 Cell volume : (A**3) = 755.606250 772.327451 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.399752 1.359844 Potential energy (eV) = -1536.072502 -1534.006291 Total energy (eV) = -1534.672751 -1532.646446 Temperature (K) = 309.398610 300.577585 C/S temperature (K) = 0.480099 0.557503 Pressure (GPa) = 0.217627 0.008143 Cell parameter : a (A) = 9.011381 9.186654 Cell parameter : b (A) = 9.134606 9.177256 Cell parameter : c (A) = 9.438648 9.296811 Cell angle : alpha (o) = 93.867599 94.844558 Cell angle : beta (o) = 96.218281 94.851685 Cell angle : gamma (o) = 95.229374 95.539774 Cell volume : (A**3) = 766.810513 772.299866 Peak dynamic memory used = 0.71 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 7.5776 Calculation of real space energy and derivatives 224.9942 Calculation of three-body energy and derivatives 0.2659 Calculation of matrix inversion 0.0251 Symmetry generation of equivalent positions 0.0033 Molecular dynamics - update of geometry 0.4843 Molecular dynamics - predictor 0.0197 Molecular dynamics - corrector 0.2276 Molecular dynamics - velocity correction 0.0914 Global summation overhead 0.0305 -------------------------------------------------------------------------------- Total CPU time 235.1643 -------------------------------------------------------------------------------- Dump file written as example19.grs Job Finished at 15:23.20 21st December 2016 ******************************************* gulp < ./example1.gin | tee ./example1.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * ******************************************************************************** * alumina test file * ******************************************************************************** Job Started at 15:23.20 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 0.043000 1.350 0.000 2.050 Al Shell 13 0.00 2.957000 1.350 0.000 2.050 O Core 8 16.00 0.513000 0.730 0.000 1.360 O Shell 8 0.00 -2.513000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s Al s Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O s O s Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 Al c Al s Spring (c-s) 404. 0.00 0.00 0.00 0.000 0.800 O c O s Spring (c-s) 20.5 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 63.08516927 eV Monopole - monopole (real) = -126.96762275 eV Monopole - monopole (recip)= -250.81566546 eV Monopole - monopole (total)= -377.78328821 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -314.69811894 eV Non-primitive unit cell = -944.09435681 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -30363.5579 kJ/(mole unit cells) Non-primitive unit cell = -91090.6736 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 6 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -314.698119 Gnorm: 19.420558 CPU: 0.016 ** Hessian calculated ** Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.034 Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.047 Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.059 **** Optimisation achieved **** Final energy = -315.17328097 eV Final Gnorm = 0.00009271 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 59.49166310 eV Monopole - monopole (real) = -65.58577192 eV Monopole - monopole (recip)= -309.07917214 eV Monopole - monopole (total)= -374.66494407 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -315.17328097 eV Non-primitive unit cell = -945.51984290 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -30409.4037 kJ/(mole unit cells) Non-primitive unit cell = -91228.2112 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.356233 0.000000 2 O c 0.295773 0.000000 0.250000 0.000000 3 Al s 0.000000 0.000000 0.356234 0.000000 4 O s 0.297426 0.000000 0.250000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 2.410027 1.391430 4.337219 -2.410027 1.391430 4.337219 0.000000 -2.782860 4.337219 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 5.153230 Angstrom dE/de1(xx) 0.000022 eV/strain b 5.153230 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.153230 Angstrom dE/de3(zz) 0.000029 eV/strain alpha 55.766721 Degrees dE/de4(yz) 0.000000 eV/strain beta 55.766721 Degrees dE/de5(xz) 0.000000 eV/strain gamma 55.766721 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 87.266162 Angs**3 Density of cell = 3.880341 g/cm**3 Non-primitive lattice parameters : a = 4.820054 b = 4.820054 c = 13.011658 alpha= 90.000000 beta= 90.000000 gamma= 120.000000 Non-primitive cell volume = 261.798487 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.000003 0.000000 2 O c -0.000242 0.000000 0.000000 0.000000 3 Al s 0.000000 0.000000 -0.000388 0.000000 4 O s 0.000315 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000315 0.000000 0.000388 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Al x 2.4472 -0.3703 -0.0000 y 0.3703 2.4472 -0.0000 z -0.0000 -0.0000 2.7488 ------------------------------------------------------------------------------- 2 O x -1.7494 0.0000 -0.0000 y 0.0000 -1.5135 0.2579 z -0.0000 0.3340 -1.8325 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 607.5122 322.9448 182.3240 44.5916 0.0000 0.0000 2 322.9448 607.5122 182.3240 -44.5916 0.0000 0.0000 3 182.3240 182.3240 606.3490 -0.0000 0.0000 0.0000 4 44.5916 -44.5916 -0.0000 95.6295 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 95.6295 44.5916 6 0.0000 0.0000 0.0000 0.0000 44.5916 142.2837 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002667 -0.001449 -0.000366 -0.001919 0.000000 -0.000000 2 -0.001449 0.002667 -0.000366 0.001919 -0.000000 0.000000 3 -0.000366 -0.000366 0.001870 -0.000000 0.000000 -0.000000 4 -0.001919 0.001919 -0.000000 0.012247 -0.000000 0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.012247 -0.003838 6 -0.000000 0.000000 -0.000000 0.000000 -0.003838 0.008231 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 352.01360 355.17322 353.59341 Shear Modulus (GPa) = 110.52805 142.29390 126.41098 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.33705 6.05561 5.70765 Velocity P-wave (km/s) = 11.34442 11.85012 11.60003 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00284080 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 374.96406 374.96406 534.89592 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.54318 0.19595 Poissons Ratio (y) = 0.54318 0.19595 Poissons Ratio (z) = 0.13736 0.13736 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 z -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 z -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 11.29307 -0.00000 0.00000 y -0.00000 11.29307 -0.00000 z 0.00000 -0.00000 16.36466 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 5.63011 -0.00000 0.00000 y -0.00000 5.63011 -0.00000 z 0.00000 -0.00000 6.08934 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.36052 2 = 3.36052 3 = 4.04533 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 2.37278 2 = 2.37278 3 = 2.46766 ------------------------------------------------------------------------------- Time to end of optimisation = 0.0896 seconds Peak dynamic memory used = 0.60 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy using symmetry 0.0008 Calculation of real space energy and derivatives 0.0172 Calculation of real space energy using symmetry 0.0627 Symmetry generation of equivalent positions 0.0005 -------------------------------------------------------------------------------- Total CPU time 0.0896 -------------------------------------------------------------------------------- Marvin file written as example1.mvn XR file written as example1.xr Job Finished at 15:23.20 21st December 2016 ******************************************* gulp < ./example20.gin | tee ./example20.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conp - constant pressure calculation * ******************************************************************************** Job Started at 15:23.21 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si12O24 Number of irreducible atoms/shells = 60 Total number atoms/shells = 60 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 6.771494 3.909524 4.855125 -6.771494 3.909524 4.855125 0.000000 -7.819048 4.855125 Cell parameters (Angstroms/Degrees): a = 9.2038 alpha = 94.7377 b = 9.2038 beta = 94.7377 c = 9.2038 gamma = 94.7377 Initial cell volume = 771.187657 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.106332 * 0.333397 * 0.878375 * 4.00000 1.000000 2 Si c 0.878375 * 0.106332 * 0.333397 * 4.00000 1.000000 3 Si c 0.333397 * 0.878375 * 0.106332 * 4.00000 1.000000 4 Si c 0.666603 * 0.893668 * 0.121625 * 4.00000 1.000000 5 Si c 0.893668 * 0.121625 * 0.666603 * 4.00000 1.000000 6 Si c 0.121625 * 0.666603 * 0.893668 * 4.00000 1.000000 7 Si c 0.893668 * 0.666603 * 0.121625 * 4.00000 1.000000 8 Si c 0.121625 * 0.893668 * 0.666603 * 4.00000 1.000000 9 Si c 0.666603 * 0.121625 * 0.893668 * 4.00000 1.000000 10 Si c 0.333397 * 0.106332 * 0.878375 * 4.00000 1.000000 11 Si c 0.106332 * 0.878375 * 0.333397 * 4.00000 1.000000 12 Si c 0.878375 * 0.333397 * 0.106332 * 4.00000 1.000000 13 O c 0.259237 * 0.740763 * 0.000000 * 0.86902 1.000000 14 O c 0.000000 * 0.259237 * 0.740763 * 0.86902 1.000000 15 O c 0.740763 * 0.000000 * 0.259237 * 0.86902 1.000000 16 O c 0.740763 * 0.259237 * 0.000000 * 0.86902 1.000000 17 O c 0.000000 * 0.740763 * 0.259237 * 0.86902 1.000000 18 O c 0.259237 * 0.000000 * 0.740763 * 0.86902 1.000000 19 O c 0.150065 * 0.849935 * 0.500000 * 0.86902 1.000000 20 O c 0.500000 * 0.150065 * 0.849935 * 0.86902 1.000000 21 O c 0.849935 * 0.500000 * 0.150065 * 0.86902 1.000000 22 O c 0.849935 * 0.150065 * 0.500000 * 0.86902 1.000000 23 O c 0.500000 * 0.849935 * 0.150065 * 0.86902 1.000000 24 O c 0.150065 * 0.500000 * 0.849935 * 0.86902 1.000000 25 O c 0.253778 * 0.253778 * 0.897094 * 0.86902 1.000000 26 O c 0.897094 * 0.253778 * 0.253778 * 0.86902 1.000000 27 O c 0.253778 * 0.897094 * 0.253778 * 0.86902 1.000000 28 O c 0.746222 * 0.746222 * 0.102906 * 0.86902 1.000000 29 O c 0.746222 * 0.102906 * 0.746222 * 0.86902 1.000000 30 O c 0.102906 * 0.746222 * 0.746222 * 0.86902 1.000000 31 O c 0.026519 * 0.026519 * 0.323465 * 0.86902 1.000000 32 O c 0.323465 * 0.026519 * 0.026519 * 0.86902 1.000000 33 O c 0.026519 * 0.323465 * 0.026519 * 0.86902 1.000000 34 O c 0.973481 * 0.973481 * 0.676535 * 0.86902 1.000000 35 O c 0.973481 * 0.676535 * 0.973481 * 0.86902 1.000000 36 O c 0.676535 * 0.973481 * 0.973481 * 0.86902 1.000000 37 O s 0.259237 * 0.740763 * 0.000000 * -2.86902 1.000000 38 O s 0.000000 * 0.259237 * 0.740763 * -2.86902 1.000000 39 O s 0.740763 * 0.000000 * 0.259237 * -2.86902 1.000000 40 O s 0.740763 * 0.259237 * 0.000000 * -2.86902 1.000000 41 O s 0.000000 * 0.740763 * 0.259237 * -2.86902 1.000000 42 O s 0.259237 * 0.000000 * 0.740763 * -2.86902 1.000000 43 O s 0.150065 * 0.849935 * 0.500000 * -2.86902 1.000000 44 O s 0.500000 * 0.150065 * 0.849935 * -2.86902 1.000000 45 O s 0.849935 * 0.500000 * 0.150065 * -2.86902 1.000000 46 O s 0.849935 * 0.150065 * 0.500000 * -2.86902 1.000000 47 O s 0.500000 * 0.849935 * 0.150065 * -2.86902 1.000000 48 O s 0.150065 * 0.500000 * 0.849935 * -2.86902 1.000000 49 O s 0.253778 * 0.253778 * 0.897094 * -2.86902 1.000000 50 O s 0.897094 * 0.253778 * 0.253778 * -2.86902 1.000000 51 O s 0.253778 * 0.897094 * 0.253778 * -2.86902 1.000000 52 O s 0.746222 * 0.746222 * 0.102906 * -2.86902 1.000000 53 O s 0.746222 * 0.102906 * 0.746222 * -2.86902 1.000000 54 O s 0.102906 * 0.746222 * 0.746222 * -2.86902 1.000000 55 O s 0.026519 * 0.026519 * 0.323465 * -2.86902 1.000000 56 O s 0.323465 * 0.026519 * 0.026519 * -2.86902 1.000000 57 O s 0.026519 * 0.323465 * 0.026519 * -2.86902 1.000000 58 O s 0.973481 * 0.973481 * 0.676535 * -2.86902 1.000000 59 O s 0.973481 * 0.676535 * 0.973481 * -2.86902 1.000000 60 O s 0.676535 * 0.973481 * 0.973481 * -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 12.000000 Angstroms Taper potentials to zero over 1.0000 Angstroms using polynomial General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.90 1.90 3.60 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 378.85222191 eV Three-body potentials = 0.05863266 eV Monopole - monopole (real) = -1269.81289803 eV Monopole - monopole (recip)= -633.48791574 eV Monopole - monopole (total)= -1903.30081377 eV -------------------------------------------------------------------------------- Total lattice energy = -1524.38995920 eV -------------------------------------------------------------------------------- Total lattice energy = -147080.3286 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using the leapfrog Verlet algorithm. Shell masses are zero thus shell positions will be optimised each time step until the forces on the shells are less than .10000D-07 or for a maximum of 100 iterations. Shell positions to be extrapolated to order = 8 ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Isothermal/baric ensemble (NPT) to be used Friction for temperature bath = 0.005000 Friction for pressure bath = 0.005000 No. of mobile ions = 36 No. of degrees of freedom = 105 Time step = 0.000500 ps Equilibration time = 1.000000 ps Production time = 1.000000 ps Scaling time = 1.000000 ps Scaling frequency = 0.000500 ps Sampling frequency = 0.005000 ps Write frequency = 0.010000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.321713 1.321713 Potential energy (eV) = -1542.070981 -1542.070981 Total energy (eV) = -1540.749268 -1540.749268 Temperature (K) = 292.149087 292.149087 Pressure (GPa) = -0.200457 -0.200457 Cell parameter : a (A) = 9.203738 9.203738 Cell parameter : b (A) = 9.203638 9.203638 Cell parameter : c (A) = 9.204025 9.204025 Cell angle : alpha (o) = 94.738689 94.738689 Cell angle : beta (o) = 94.739939 94.739939 Cell angle : gamma (o) = 94.736019 94.736019 Cell volume : (A**3) = 771.188273 771.188273 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.334263 1.327988 Potential energy (eV) = -1541.404907 -1541.737944 Total energy (eV) = -1540.070644 -1540.409956 Temperature (K) = 294.923011 293.536049 Pressure (GPa) = -0.719712 -0.460094 Cell parameter : a (A) = 9.203278 9.203508 Cell parameter : b (A) = 9.202870 9.203254 Cell parameter : c (A) = 9.204458 9.204241 Cell angle : alpha (o) = 94.742216 94.740453 Cell angle : beta (o) = 94.747463 94.743701 Cell angle : gamma (o) = 94.731015 94.733517 Cell volume : (A**3) = 771.114178 771.151226 ** Time : 0.01500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362707 1.339561 Potential energy (eV) = -1541.338902 -1541.604930 Total energy (eV) = -1539.976195 -1540.265369 Temperature (K) = 301.210300 296.094133 Pressure (GPa) = -1.441998 -0.787470 Cell parameter : a (A) = 9.202384 9.203133 Cell parameter : b (A) = 9.201623 9.202710 Cell parameter : c (A) = 9.204509 9.204331 Cell angle : alpha (o) = 94.747122 94.742676 Cell angle : beta (o) = 94.756531 94.747978 Cell angle : gamma (o) = 94.726850 94.731295 Cell volume : (A**3) = 770.927052 771.076501 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344780 1.340866 Potential energy (eV) = -1541.325983 -1541.535193 Total energy (eV) = -1539.981203 -1540.194327 Temperature (K) = 297.247787 296.382546 Pressure (GPa) = -1.901476 -1.066203 Cell parameter : a (A) = 9.201200 9.202650 Cell parameter : b (A) = 9.200205 9.202084 Cell parameter : c (A) = 9.203667 9.204165 Cell angle : alpha (o) = 94.751748 94.744944 Cell angle : beta (o) = 94.762281 94.751553 Cell angle : gamma (o) = 94.728087 94.730493 Cell volume : (A**3) = 770.624330 770.963458 ** Time : 0.02500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337031 1.340099 Potential energy (eV) = -1540.972534 -1541.422661 Total energy (eV) = -1539.635503 -1540.082562 Temperature (K) = 295.534918 296.213021 Pressure (GPa) = -1.869384 -1.227221 Cell parameter : a (A) = 9.200005 9.202121 Cell parameter : b (A) = 9.199025 9.201472 Cell parameter : c (A) = 9.202100 9.203752 Cell angle : alpha (o) = 94.755379 94.747031 Cell angle : beta (o) = 94.763202 94.753883 Cell angle : gamma (o) = 94.735398 94.731474 Cell volume : (A**3) = 770.279658 770.826698 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353474 1.342328 Potential energy (eV) = -1540.753481 -1541.311131 Total energy (eV) = -1539.400007 -1539.968803 Temperature (K) = 299.169447 296.705758 Pressure (GPa) = -1.514333 -1.275483 Cell parameter : a (A) = 9.199003 9.201601 Cell parameter : b (A) = 9.198268 9.200938 Cell parameter : c (A) = 9.200325 9.203181 Cell angle : alpha (o) = 94.757847 94.748834 Cell angle : beta (o) = 94.761360 94.755129 Cell angle : gamma (o) = 94.745537 94.733818 Cell volume : (A**3) = 769.970709 770.684033 ** Time : 0.03500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365003 1.345567 Potential energy (eV) = -1540.845055 -1541.244549 Total energy (eV) = -1539.480052 -1539.898982 Temperature (K) = 301.717740 297.421756 Pressure (GPa) = -1.006397 -1.237372 Cell parameter : a (A) = 9.198278 9.201126 Cell parameter : b (A) = 9.197763 9.200485 Cell parameter : c (A) = 9.198907 9.202570 Cell angle : alpha (o) = 94.759346 94.750335 Cell angle : beta (o) = 94.760336 94.755873 Cell angle : gamma (o) = 94.753521 94.736632 Cell volume : (A**3) = 769.738644 770.548978 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361738 1.347589 Potential energy (eV) = -1541.013443 -1541.215661 Total energy (eV) = -1539.651704 -1539.868072 Temperature (K) = 300.996156 297.868556 Pressure (GPa) = -0.351274 -1.126792 Cell parameter : a (A) = 9.197887 9.200722 Cell parameter : b (A) = 9.197329 9.200090 Cell parameter : c (A) = 9.198283 9.202034 Cell angle : alpha (o) = 94.760818 94.751646 Cell angle : beta (o) = 94.762194 94.756663 Cell angle : gamma (o) = 94.756679 94.739138 Cell volume : (A**3) = 769.609489 770.431542 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348343 1.347672 Potential energy (eV) = -1540.994683 -1541.191107 Total energy (eV) = -1539.646340 -1539.843435 Temperature (K) = 298.035342 297.887087 Pressure (GPa) = 0.340743 -0.963740 Cell parameter : a (A) = 9.197892 9.200407 Cell parameter : b (A) = 9.197020 9.199749 Cell parameter : c (A) = 9.198595 9.201652 Cell angle : alpha (o) = 94.762950 94.752902 Cell angle : beta (o) = 94.766356 94.757740 Cell angle : gamma (o) = 94.755691 94.740977 Cell volume : (A**3) = 769.603549 770.339543 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.339027 1.346808 Potential energy (eV) = -1540.721280 -1541.144125 Total energy (eV) = -1539.382253 -1539.797317 Temperature (K) = 295.976136 297.695992 Pressure (GPa) = 0.818173 -0.785431 Cell parameter : a (A) = 9.198266 9.200193 Cell parameter : b (A) = 9.196936 9.199468 Cell parameter : c (A) = 9.199617 9.201449 Cell angle : alpha (o) = 94.765597 94.754171 Cell angle : beta (o) = 94.770962 94.759063 Cell angle : gamma (o) = 94.752921 94.742172 Cell volume : (A**3) = 769.707849 770.276373 ** Time : 0.05500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353308 1.347399 Potential energy (eV) = -1540.486097 -1541.084304 Total energy (eV) = -1539.132789 -1539.736905 Temperature (K) = 299.132854 297.826616 Pressure (GPa) = 0.904776 -0.631628 Cell parameter : a (A) = 9.198859 9.200072 Cell parameter : b (A) = 9.196994 9.199243 Cell parameter : c (A) = 9.200931 9.201402 Cell angle : alpha (o) = 94.768469 94.755471 Cell angle : beta (o) = 94.774414 94.760458 Cell angle : gamma (o) = 94.750781 94.742954 Cell volume : (A**3) = 769.867113 770.239168 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368853 1.349187 Potential energy (eV) = -1540.645938 -1541.047774 Total energy (eV) = -1539.277085 -1539.698587 Temperature (K) = 302.568856 298.221803 Pressure (GPa) = 0.680966 -0.522135 Cell parameter : a (A) = 9.199465 9.200021 Cell parameter : b (A) = 9.196986 9.199055 Cell parameter : c (A) = 9.202144 9.201463 Cell angle : alpha (o) = 94.771309 94.756791 Cell angle : beta (o) = 94.776236 94.761773 Cell angle : gamma (o) = 94.750011 94.743542 Cell volume : (A**3) = 770.013799 770.220387 ** Time : 0.06500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348222 1.349112 Potential energy (eV) = -1540.731410 -1541.023438 Total energy (eV) = -1539.383188 -1539.674325 Temperature (K) = 298.008683 298.205409 Pressure (GPa) = 0.339761 -0.455776 Cell parameter : a (A) = 9.199937 9.200015 Cell parameter : b (A) = 9.196808 9.198882 Cell parameter : c (A) = 9.203039 9.201585 Cell angle : alpha (o) = 94.773911 94.758108 Cell angle : beta (o) = 94.777249 94.762963 Cell angle : gamma (o) = 94.749531 94.744003 Cell volume : (A**3) = 770.109446 770.211853 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340688 1.348511 Potential energy (eV) = -1540.416970 -1540.980119 Total energy (eV) = -1539.076281 -1539.631608 Temperature (K) = 296.343335 298.072404 Pressure (GPa) = -0.152854 -0.434125 Cell parameter : a (A) = 9.200146 9.200024 Cell parameter : b (A) = 9.196444 9.198708 Cell parameter : c (A) = 9.203531 9.201724 Cell angle : alpha (o) = 94.776179 94.759399 Cell angle : beta (o) = 94.778585 94.764079 Cell angle : gamma (o) = 94.748904 94.744353 Cell volume : (A**3) = 770.133982 770.206291 ** Time : 0.07500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.370289 1.349963 Potential energy (eV) = -1540.419848 -1540.942767 Total energy (eV) = -1539.049558 -1539.592805 Temperature (K) = 302.886314 298.393331 Pressure (GPa) = -0.854324 -0.462181 Cell parameter : a (A) = 9.199896 9.200016 Cell parameter : b (A) = 9.195799 9.198514 Cell parameter : c (A) = 9.203506 9.201843 Cell angle : alpha (o) = 94.777998 94.760639 Cell angle : beta (o) = 94.780539 94.765177 Cell angle : gamma (o) = 94.749414 94.744691 Cell volume : (A**3) = 770.051657 770.195982 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361325 1.350673 Potential energy (eV) = -1540.690738 -1540.927016 Total energy (eV) = -1539.329414 -1539.576343 Temperature (K) = 300.904740 298.550294 Pressure (GPa) = -1.437705 -0.523267 Cell parameter : a (A) = 9.199115 9.199959 Cell parameter : b (A) = 9.194784 9.198281 Cell parameter : c (A) = 9.202943 9.201911 Cell angle : alpha (o) = 94.779186 94.761798 Cell angle : beta (o) = 94.782048 94.766231 Cell angle : gamma (o) = 94.752143 94.745156 Cell volume : (A**3) = 769.847455 770.174199 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347899 1.350510 Potential energy (eV) = -1540.606422 -1540.908157 Total energy (eV) = -1539.258523 -1539.557647 Temperature (K) = 297.937128 298.514225 Pressure (GPa) = -1.736700 -0.594827 Cell parameter : a (A) = 9.198008 9.199844 Cell parameter : b (A) = 9.193447 9.197996 Cell parameter : c (A) = 9.202058 9.201920 Cell angle : alpha (o) = 94.779728 94.762853 Cell angle : beta (o) = 94.782299 94.767176 Cell angle : gamma (o) = 94.756064 94.745798 Cell volume : (A**3) = 769.563071 770.138250 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368206 1.351493 Potential energy (eV) = -1540.635653 -1540.893018 Total energy (eV) = -1539.267447 -1539.541525 Temperature (K) = 302.425808 298.731536 Pressure (GPa) = -1.885548 -0.666770 Cell parameter : a (A) = 9.196787 9.199675 Cell parameter : b (A) = 9.191779 9.197651 Cell parameter : c (A) = 9.201121 9.201876 Cell angle : alpha (o) = 94.780246 94.763819 Cell angle : beta (o) = 94.782289 94.768016 Cell angle : gamma (o) = 94.758790 94.746520 Cell volume : (A**3) = 769.239072 770.088296 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368558 1.352391 Potential energy (eV) = -1540.953026 -1540.896176 Total energy (eV) = -1539.584468 -1539.543785 Temperature (K) = 302.503536 298.930062 Pressure (GPa) = -1.827401 -0.728133 Cell parameter : a (A) = 9.195578 9.199459 Cell parameter : b (A) = 9.189784 9.197237 Cell parameter : c (A) = 9.200345 9.201795 Cell angle : alpha (o) = 94.781656 94.764758 Cell angle : beta (o) = 94.784092 94.768862 Cell angle : gamma (o) = 94.758349 94.747142 Cell volume : (A**3) = 768.902690 770.025896 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352349 1.352389 Potential energy (eV) = -1541.027617 -1540.902748 Total energy (eV) = -1539.675268 -1539.550360 Temperature (K) = 298.920751 298.929596 Pressure (GPa) = -1.458129 -0.764903 Cell parameter : a (A) = 9.194548 9.199213 Cell parameter : b (A) = 9.187775 9.196764 Cell parameter : c (A) = 9.199845 9.201697 Cell angle : alpha (o) = 94.783961 94.765718 Cell angle : beta (o) = 94.788384 94.769838 Cell angle : gamma (o) = 94.755209 94.747546 Cell volume : (A**3) = 768.602437 769.954723 ** Time : 0.10500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355570 1.352540 Potential energy (eV) = -1540.948875 -1540.904945 Total energy (eV) = -1539.593305 -1539.552405 Temperature (K) = 299.632709 298.963078 Pressure (GPa) = -0.949841 -0.773917 Cell parameter : a (A) = 9.193849 9.198958 Cell parameter : b (A) = 9.186221 9.196262 Cell parameter : c (A) = 9.199530 9.201594 Cell angle : alpha (o) = 94.786114 94.766689 Cell angle : beta (o) = 94.793430 94.770961 Cell angle : gamma (o) = 94.751675 94.747742 Cell volume : (A**3) = 768.383276 769.879892 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363603 1.353043 Potential energy (eV) = -1541.042121 -1540.911180 Total energy (eV) = -1539.678518 -1539.558137 Temperature (K) = 301.408345 299.074226 Pressure (GPa) = -0.496795 -0.761447 Cell parameter : a (A) = 9.193461 9.198708 Cell parameter : b (A) = 9.185431 9.195769 Cell parameter : c (A) = 9.199164 9.201484 Cell angle : alpha (o) = 94.786991 94.767612 Cell angle : beta (o) = 94.796198 94.772109 Cell angle : gamma (o) = 94.750272 94.747857 Cell volume : (A**3) = 768.251279 769.805864 ** Time : 0.11500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358284 1.353271 Potential energy (eV) = -1541.141787 -1540.921206 Total energy (eV) = -1539.783503 -1539.567936 Temperature (K) = 300.232611 299.124591 Pressure (GPa) = -0.033783 -0.729860 Cell parameter : a (A) = 9.193294 9.198473 Cell parameter : b (A) = 9.185425 9.195320 Cell parameter : c (A) = 9.198704 9.201363 Cell angle : alpha (o) = 94.786222 94.768421 Cell angle : beta (o) = 94.794950 94.773102 Cell angle : gamma (o) = 94.751892 94.748033 Cell volume : (A**3) = 768.198917 769.735997 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362637 1.353661 Potential energy (eV) = -1541.201517 -1540.932886 Total energy (eV) = -1539.838880 -1539.579225 Temperature (K) = 301.194885 299.210853 Pressure (GPa) = 0.441588 -0.681019 Cell parameter : a (A) = 9.193364 9.198260 Cell parameter : b (A) = 9.185969 9.194930 Cell parameter : c (A) = 9.198446 9.201241 Cell angle : alpha (o) = 94.784415 94.769087 Cell angle : beta (o) = 94.790903 94.773843 Cell angle : gamma (o) = 94.754909 94.748319 Cell volume : (A**3) = 768.232274 769.673342 ** Time : 0.12500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365661 1.354141 Potential energy (eV) = -1541.394609 -1540.951355 Total energy (eV) = -1540.028947 -1539.597214 Temperature (K) = 301.863350 299.316953 Pressure (GPa) = 0.716196 -0.625041 Cell parameter : a (A) = 9.193660 9.198076 Cell parameter : b (A) = 9.186583 9.194596 Cell parameter : c (A) = 9.198718 9.201140 Cell angle : alpha (o) = 94.782514 94.769624 Cell angle : beta (o) = 94.787194 94.774377 Cell angle : gamma (o) = 94.755716 94.748615 Cell volume : (A**3) = 768.336969 769.619887 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349332 1.353956 Potential energy (eV) = -1541.433180 -1540.969887 Total energy (eV) = -1540.083848 -1539.615930 Temperature (K) = 298.253883 299.276066 Pressure (GPa) = 0.770336 -0.571268 Cell parameter : a (A) = 9.194082 9.197922 Cell parameter : b (A) = 9.186822 9.194297 Cell parameter : c (A) = 9.199567 9.201080 Cell angle : alpha (o) = 94.781074 94.770065 Cell angle : beta (o) = 94.786470 94.774842 Cell angle : gamma (o) = 94.751421 94.748723 Cell volume : (A**3) = 768.471105 769.575703 ** Time : 0.13500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344400 1.353602 Potential energy (eV) = -1541.193622 -1540.978173 Total energy (eV) = -1539.849223 -1539.624571 Temperature (K) = 297.163688 299.197829 Pressure (GPa) = 0.697145 -0.524194 Cell parameter : a (A) = 9.194592 9.197799 Cell parameter : b (A) = 9.186625 9.194013 Cell parameter : c (A) = 9.200751 9.201068 Cell angle : alpha (o) = 94.780000 94.770433 Cell angle : beta (o) = 94.789152 94.775372 Cell angle : gamma (o) = 94.742883 94.748507 Cell volume : (A**3) = 768.604731 769.539741 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366938 1.354079 Potential energy (eV) = -1541.182652 -1540.985476 Total energy (eV) = -1539.815713 -1539.631397 Temperature (K) = 302.145596 299.303107 Pressure (GPa) = 0.384215 -0.491683 Cell parameter : a (A) = 9.195142 9.197704 Cell parameter : b (A) = 9.186196 9.193734 Cell parameter : c (A) = 9.201791 9.201094 Cell angle : alpha (o) = 94.778845 94.770733 Cell angle : beta (o) = 94.793230 94.776010 Cell angle : gamma (o) = 94.734342 94.748001 Cell volume : (A**3) = 768.708540 769.510055 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363357 1.354398 Potential energy (eV) = -1541.431128 -1541.000843 Total energy (eV) = -1540.067771 -1539.646445 Temperature (K) = 301.353905 299.373824 Pressure (GPa) = -0.162626 -0.480320 Cell parameter : a (A) = 9.195507 9.197628 Cell parameter : b (A) = 9.185729 9.193458 Cell parameter : c (A) = 9.202163 9.201130 Cell angle : alpha (o) = 94.777449 94.770965 Cell angle : beta (o) = 94.795381 94.776678 Cell angle : gamma (o) = 94.730460 94.747396 Cell volume : (A**3) = 768.734686 769.483318 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340316 1.353929 Potential energy (eV) = -1541.323770 -1541.011608 Total energy (eV) = -1539.983454 -1539.657678 Temperature (K) = 296.261135 299.270068 Pressure (GPa) = -0.678758 -0.486978 Cell parameter : a (A) = 9.195441 9.197555 Cell parameter : b (A) = 9.185342 9.193187 Cell parameter : c (A) = 9.201739 9.201151 Cell angle : alpha (o) = 94.776175 94.771138 Cell angle : beta (o) = 94.793834 94.777250 Cell angle : gamma (o) = 94.732581 94.746902 Cell volume : (A**3) = 768.662341 769.455952 ** Time : 0.15500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.342685 1.353566 Potential energy (eV) = -1540.973539 -1541.010379 Total energy (eV) = -1539.630854 -1539.656813 Temperature (K) = 296.784649 299.189893 Pressure (GPa) = -1.048270 -0.505178 Cell parameter : a (A) = 9.194878 9.197469 Cell parameter : b (A) = 9.185046 9.192925 Cell parameter : c (A) = 9.200775 9.201139 Cell angle : alpha (o) = 94.775215 94.771270 Cell angle : beta (o) = 94.789540 94.777646 Cell angle : gamma (o) = 94.738193 94.746621 Cell volume : (A**3) = 768.509597 769.425425 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362234 1.353837 Potential energy (eV) = -1540.919982 -1541.007555 Total energy (eV) = -1539.557748 -1539.653717 Temperature (K) = 301.105773 299.249764 Pressure (GPa) = -1.289650 -0.529825 Cell parameter : a (A) = 9.193885 9.197357 Cell parameter : b (A) = 9.184640 9.192666 Cell parameter : c (A) = 9.199675 9.201093 Cell angle : alpha (o) = 94.774546 94.771372 Cell angle : beta (o) = 94.785218 94.777883 Cell angle : gamma (o) = 94.742627 94.746496 Cell volume : (A**3) = 768.301573 769.390304 ** Time : 0.16500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363243 1.354122 Potential energy (eV) = -1541.086144 -1541.009936 Total energy (eV) = -1539.722901 -1539.655814 Temperature (K) = 301.328764 299.312764 Pressure (GPa) = -1.355107 -0.554993 Cell parameter : a (A) = 9.192674 9.197215 Cell parameter : b (A) = 9.183861 9.192399 Cell parameter : c (A) = 9.198780 9.201023 Cell angle : alpha (o) = 94.774499 94.771467 Cell angle : beta (o) = 94.783390 94.778050 Cell angle : gamma (o) = 94.742308 94.746369 Cell volume : (A**3) = 768.063205 769.350089 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356773 1.354200 Potential energy (eV) = -1541.158713 -1541.014312 Total energy (eV) = -1539.801941 -1539.660112 Temperature (K) = 299.898585 299.329994 Pressure (GPa) = -1.141701 -0.572410 Cell parameter : a (A) = 9.191595 9.197050 Cell parameter : b (A) = 9.182717 9.192114 Cell parameter : c (A) = 9.198220 9.200940 Cell angle : alpha (o) = 94.775078 94.771573 Cell angle : beta (o) = 94.784354 94.778235 Cell angle : gamma (o) = 94.737471 94.746108 Cell volume : (A**3) = 767.834642 769.305517 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356875 1.354277 Potential energy (eV) = -1541.155827 -1541.018355 Total energy (eV) = -1539.798952 -1539.664079 Temperature (K) = 299.921120 299.346884 Pressure (GPa) = -0.670589 -0.575336 Cell parameter : a (A) = 9.190947 9.196875 Cell parameter : b (A) = 9.181514 9.191811 Cell parameter : c (A) = 9.197988 9.200856 Cell angle : alpha (o) = 94.775233 94.771678 Cell angle : beta (o) = 94.785998 94.778457 Cell angle : gamma (o) = 94.730677 94.745667 Cell volume : (A**3) = 767.666600 769.258691 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365236 1.354581 Potential energy (eV) = -1541.247410 -1541.024718 Total energy (eV) = -1539.882174 -1539.670137 Temperature (K) = 301.769319 299.414173 Pressure (GPa) = -0.148863 -0.563546 Cell parameter : a (A) = 9.190788 9.196706 Cell parameter : b (A) = 9.180658 9.191502 Cell parameter : c (A) = 9.197972 9.200776 Cell angle : alpha (o) = 94.773936 94.771741 Cell angle : beta (o) = 94.785245 94.778646 Cell angle : gamma (o) = 94.724705 94.745085 Cell volume : (A**3) = 767.590273 769.212346 ** Time : 0.18500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367324 1.354925 Potential energy (eV) = -1541.475875 -1541.036911 Total energy (eV) = -1540.108551 -1539.681986 Temperature (K) = 302.230762 299.490297 Pressure (GPa) = 0.230574 -0.542078 Cell parameter : a (A) = 9.190949 9.196551 Cell parameter : b (A) = 9.180424 9.191202 Cell parameter : c (A) = 9.197965 9.200700 Cell angle : alpha (o) = 94.771094 94.771723 Cell angle : beta (o) = 94.780551 94.778697 Cell angle : gamma (o) = 94.721607 94.744450 Cell volume : (A**3) = 767.596570 769.168677 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351627 1.354839 Potential energy (eV) = -1541.559385 -1541.050661 Total energy (eV) = -1540.207757 -1539.695822 Temperature (K) = 298.761302 299.471113 Pressure (GPa) = 0.497200 -0.514685 Cell parameter : a (A) = 9.191239 9.196411 Cell parameter : b (A) = 9.180826 9.190929 Cell parameter : c (A) = 9.197863 9.200625 Cell angle : alpha (o) = 94.767128 94.771602 Cell angle : beta (o) = 94.773300 94.778555 Cell angle : gamma (o) = 94.721445 94.743845 Cell volume : (A**3) = 767.659792 769.128969 ** Time : 0.19500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.335372 1.354339 Potential energy (eV) = -1541.271551 -1541.056324 Total energy (eV) = -1539.936179 -1539.701985 Temperature (K) = 295.168136 299.360781 Pressure (GPa) = 0.699105 -0.483493 Cell parameter : a (A) = 9.191567 9.196287 Cell parameter : b (A) = 9.181673 9.190692 Cell parameter : c (A) = 9.197799 9.200553 Cell angle : alpha (o) = 94.762651 94.771373 Cell angle : beta (o) = 94.766456 94.778245 Cell angle : gamma (o) = 94.722091 94.743287 Cell volume : (A**3) = 767.765896 769.094019 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352722 1.354299 Potential energy (eV) = -1540.966655 -1541.054083 Total energy (eV) = -1539.613933 -1539.699784 Temperature (K) = 299.003234 299.351842 Pressure (GPa) = 0.690117 -0.454074 Cell parameter : a (A) = 9.191867 9.196176 Cell parameter : b (A) = 9.182655 9.190491 Cell parameter : c (A) = 9.197919 9.200487 Cell angle : alpha (o) = 94.758409 94.771049 Cell angle : beta (o) = 94.762383 94.777848 Cell angle : gamma (o) = 94.721252 94.742736 Cell volume : (A**3) = 767.894262 769.064025 ** Time : 0.20500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.374965 1.354803 Potential energy (eV) = -1541.188168 -1541.057353 Total energy (eV) = -1539.813203 -1539.702550 Temperature (K) = 303.919736 299.463254 Pressure (GPa) = 0.374309 -0.433812 Cell parameter : a (A) = 9.192059 9.196076 Cell parameter : b (A) = 9.183388 9.190318 Cell parameter : c (A) = 9.198082 9.200428 Cell angle : alpha (o) = 94.754576 94.770647 Cell angle : beta (o) = 94.761133 94.777441 Cell angle : gamma (o) = 94.718255 94.742139 Cell volume : (A**3) = 767.995038 769.037952 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357425 1.354866 Potential energy (eV) = -1541.425417 -1541.066116 Total energy (eV) = -1540.067992 -1539.711251 Temperature (K) = 300.042805 299.477053 Pressure (GPa) = -0.015530 -0.423833 Cell parameter : a (A) = 9.192135 9.195982 Cell parameter : b (A) = 9.183654 9.190159 Cell parameter : c (A) = 9.198037 9.200371 Cell angle : alpha (o) = 94.751059 94.770180 Cell angle : beta (o) = 94.760653 94.777041 Cell angle : gamma (o) = 94.714060 94.741470 Cell volume : (A**3) = 768.029956 769.013952 ** Time : 0.21500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.342395 1.354575 Potential energy (eV) = -1541.247719 -1541.070340 Total energy (eV) = -1539.905324 -1539.715764 Temperature (K) = 296.720541 299.412948 Pressure (GPa) = -0.410388 -0.423538 Cell parameter : a (A) = 9.192092 9.195892 Cell parameter : b (A) = 9.183466 9.190003 Cell parameter : c (A) = 9.197753 9.200310 Cell angle : alpha (o) = 94.748539 94.769677 Cell angle : beta (o) = 94.759529 94.776634 Cell angle : gamma (o) = 94.709615 94.740730 Cell volume : (A**3) = 767.996764 768.990296 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354448 1.354573 Potential energy (eV) = -1541.068201 -1541.070291 Total energy (eV) = -1539.713753 -1539.715719 Temperature (K) = 299.384796 299.412308 Pressure (GPa) = -0.969144 -0.436000 Cell parameter : a (A) = 9.191782 9.195798 Cell parameter : b (A) = 9.182856 9.189841 Cell parameter : c (A) = 9.197203 9.200240 Cell angle : alpha (o) = 94.747647 94.769176 Cell angle : beta (o) = 94.757813 94.776206 Cell angle : gamma (o) = 94.705590 94.739931 Cell volume : (A**3) = 767.881993 768.965108 ** Time : 0.22500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357389 1.354635 Potential energy (eV) = -1541.107716 -1541.071123 Total energy (eV) = -1539.750327 -1539.716488 Temperature (K) = 300.034784 299.426141 Pressure (GPa) = -1.619984 -0.462436 Cell parameter : a (A) = 9.190977 9.195691 Cell parameter : b (A) = 9.181854 9.189663 Cell parameter : c (A) = 9.196251 9.200151 Cell angle : alpha (o) = 94.747975 94.768705 Cell angle : beta (o) = 94.756339 94.775764 Cell angle : gamma (o) = 94.702549 94.739100 Cell volume : (A**3) = 767.656613 768.936030 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.341851 1.354357 Potential energy (eV) = -1540.984908 -1541.069249 Total energy (eV) = -1539.643058 -1539.714891 Temperature (K) = 296.600265 299.364709 Pressure (GPa) = -2.084488 -0.497892 Cell parameter : a (A) = 9.189625 9.195559 Cell parameter : b (A) = 9.180617 9.189467 Cell parameter : c (A) = 9.194870 9.200036 Cell angle : alpha (o) = 94.748475 94.768266 Cell angle : beta (o) = 94.755748 94.775329 Cell angle : gamma (o) = 94.700640 94.738264 Cell volume : (A**3) = 767.327441 768.901061 ** Time : 0.23500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.335474 1.353955 Potential energy (eV) = -1540.604492 -1541.059360 Total energy (eV) = -1539.269019 -1539.705405 Temperature (K) = 295.190733 299.275901 Pressure (GPa) = -2.279799 -0.536053 Cell parameter : a (A) = 9.187885 9.195396 Cell parameter : b (A) = 9.179391 9.189252 Cell parameter : c (A) = 9.193166 9.199890 Cell angle : alpha (o) = 94.748657 94.767848 Cell angle : beta (o) = 94.755871 94.774915 Cell angle : gamma (o) = 94.699953 94.737449 Cell volume : (A**3) = 766.938036 768.859294 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353155 1.353939 Potential energy (eV) = -1540.354434 -1541.044674 Total energy (eV) = -1539.001279 -1539.690735 Temperature (K) = 299.099000 299.272215 Pressure (GPa) = -2.258984 -0.572225 Cell parameter : a (A) = 9.185981 9.195200 Cell parameter : b (A) = 9.178346 9.189025 Cell parameter : c (A) = 9.191269 9.199711 Cell angle : alpha (o) = 94.748856 94.767453 Cell angle : beta (o) = 94.755902 94.774519 Cell angle : gamma (o) = 94.700853 94.736687 Cell volume : (A**3) = 766.532221 768.810813 ** Time : 0.24500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365008 1.354165 Potential energy (eV) = -1540.467210 -1541.032889 Total energy (eV) = -1539.102202 -1539.678725 Temperature (K) = 301.718857 299.322147 Pressure (GPa) = -1.994459 -0.601531 Cell parameter : a (A) = 9.184157 9.194974 Cell parameter : b (A) = 9.177492 9.188790 Cell parameter : c (A) = 9.189397 9.199500 Cell angle : alpha (o) = 94.750154 94.767100 Cell angle : beta (o) = 94.755352 94.774128 Cell angle : gamma (o) = 94.703425 94.736008 Cell volume : (A**3) = 766.148691 768.756484 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359548 1.354272 Potential energy (eV) = -1540.600836 -1541.024248 Total energy (eV) = -1539.241288 -1539.669976 Temperature (K) = 300.512121 299.345946 Pressure (GPa) = -1.430760 -0.618356 Cell parameter : a (A) = 9.182692 9.194729 Cell parameter : b (A) = 9.176768 9.188549 Cell parameter : c (A) = 9.187927 9.199269 Cell angle : alpha (o) = 94.753539 94.766828 Cell angle : beta (o) = 94.755024 94.773746 Cell angle : gamma (o) = 94.706157 94.735411 Cell volume : (A**3) = 765.836351 768.698082 ** Time : 0.25500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357926 1.354344 Potential energy (eV) = -1540.643638 -1541.016785 Total energy (eV) = -1539.285712 -1539.662441 Temperature (K) = 300.153525 299.361781 Pressure (GPa) = -0.679251 -0.619704 Cell parameter : a (A) = 9.181840 9.194476 Cell parameter : b (A) = 9.176155 9.188306 Cell parameter : c (A) = 9.187165 9.199031 Cell angle : alpha (o) = 94.758593 94.766667 Cell angle : beta (o) = 94.756344 94.773405 Cell angle : gamma (o) = 94.707063 94.734855 Cell volume : (A**3) = 765.641846 768.638156 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360100 1.354455 Potential energy (eV) = -1540.692999 -1541.010559 Total energy (eV) = -1539.332899 -1539.656104 Temperature (K) = 300.634094 299.386249 Pressure (GPa) = 0.046780 -0.606935 Cell parameter : a (A) = 9.181699 9.194230 Cell parameter : b (A) = 9.175720 9.188064 Cell parameter : c (A) = 9.187122 9.198802 Cell angle : alpha (o) = 94.763542 94.766607 Cell angle : beta (o) = 94.759879 94.773145 Cell angle : gamma (o) = 94.705950 94.734299 Cell volume : (A**3) = 765.581173 768.579367 ** Time : 0.26500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369270 1.354734 Potential energy (eV) = -1540.860478 -1541.007727 Total energy (eV) = -1539.491209 -1539.652993 Temperature (K) = 302.660968 299.448036 Pressure (GPa) = 0.603943 -0.584045 Cell parameter : a (A) = 9.182133 9.194002 Cell parameter : b (A) = 9.175619 9.187829 Cell parameter : c (A) = 9.187551 9.198590 Cell angle : alpha (o) = 94.766701 94.766609 Cell angle : beta (o) = 94.764397 94.772980 Cell angle : gamma (o) = 94.704626 94.733739 Cell volume : (A**3) = 765.636919 768.523850 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367085 1.354963 Potential energy (eV) = -1541.141022 -1541.010195 Total energy (eV) = -1539.773937 -1539.655232 Temperature (K) = 302.178040 299.498591 Pressure (GPa) = 0.926373 -0.555972 Cell parameter : a (A) = 9.182858 9.193796 Cell parameter : b (A) = 9.176023 9.187611 Cell parameter : c (A) = 9.188122 9.198396 Cell angle : alpha (o) = 94.767649 94.766628 Cell angle : beta (o) = 94.767647 94.772881 Cell angle : gamma (o) = 94.705074 94.733208 Cell volume : (A**3) = 765.773013 768.472908 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350723 1.354886 Potential energy (eV) = -1541.188359 -1541.013435 Total energy (eV) = -1539.837637 -1539.658549 Temperature (K) = 298.561311 299.481550 Pressure (GPa) = 1.012041 -0.527339 Cell parameter : a (A) = 9.183596 9.193610 Cell parameter : b (A) = 9.176978 9.187417 Cell parameter : c (A) = 9.188563 9.198217 Cell angle : alpha (o) = 94.767091 94.766636 Cell angle : beta (o) = 94.768298 94.772798 Cell angle : gamma (o) = 94.708059 94.732751 Cell volume : (A**3) = 765.947236 768.426987 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352798 1.354849 Potential energy (eV) = -1541.052842 -1541.014138 Total energy (eV) = -1539.700044 -1539.659290 Temperature (K) = 299.020065 299.473309 Pressure (GPa) = 0.842465 -0.502763 Cell parameter : a (A) = 9.184151 9.193441 Cell parameter : b (A) = 9.178316 9.187255 Cell parameter : c (A) = 9.188743 9.198048 Cell angle : alpha (o) = 94.766138 94.766627 Cell angle : beta (o) = 94.766831 94.772691 Cell angle : gamma (o) = 94.713195 94.732402 Cell volume : (A**3) = 766.116981 768.385737 ** Time : 0.28500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366517 1.355053 Potential energy (eV) = -1541.147531 -1541.016479 Total energy (eV) = -1539.781014 -1539.661425 Temperature (K) = 302.052587 299.518560 Pressure (GPa) = 0.435267 -0.486230 Cell parameter : a (A) = 9.184402 9.193283 Cell parameter : b (A) = 9.179600 9.187121 Cell parameter : c (A) = 9.188688 9.197884 Cell angle : alpha (o) = 94.765930 94.766615 Cell angle : beta (o) = 94.765215 94.772560 Cell angle : gamma (o) = 94.718595 94.732160 Cell volume : (A**3) = 766.236142 768.348025 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357415 1.355094 Potential energy (eV) = -1541.295297 -1541.021286 Total energy (eV) = -1539.937882 -1539.666192 Temperature (K) = 300.040531 299.527559 Pressure (GPa) = -0.021070 -0.478185 Cell parameter : a (A) = 9.184377 9.193129 Cell parameter : b (A) = 9.180323 9.187003 Cell parameter : c (A) = 9.188542 9.197723 Cell angle : alpha (o) = 94.767204 94.766625 Cell angle : beta (o) = 94.765805 94.772443 Cell angle : gamma (o) = 94.721716 94.731980 Cell volume : (A**3) = 766.276201 768.312303 ** Time : 0.29500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345053 1.354924 Potential energy (eV) = -1541.163698 -1541.023700 Total energy (eV) = -1539.818645 -1539.668776 Temperature (K) = 297.308134 299.489942 Pressure (GPa) = -0.413621 -0.477113 Cell parameter : a (A) = 9.184241 9.192978 Cell parameter : b (A) = 9.180281 9.186890 Cell parameter : c (A) = 9.188392 9.197565 Cell angle : alpha (o) = 94.769949 94.766682 Cell angle : beta (o) = 94.769793 94.772398 Cell angle : gamma (o) = 94.721951 94.731810 Cell volume : (A**3) = 766.240324 768.277185 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356565 1.354951 Potential energy (eV) = -1541.021800 -1541.023668 Total energy (eV) = -1539.665234 -1539.668717 Temperature (K) = 299.852796 299.495989 Pressure (GPa) = -0.767792 -0.482020 Cell parameter : a (A) = 9.184122 9.192831 Cell parameter : b (A) = 9.179583 9.186768 Cell parameter : c (A) = 9.188122 9.197407 Cell angle : alpha (o) = 94.773262 94.766791 Cell angle : beta (o) = 94.776395 94.772465 Cell angle : gamma (o) = 94.721210 94.731633 Cell volume : (A**3) = 766.138317 768.241537 ** Time : 0.30500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366054 1.355133 Potential energy (eV) = -1541.170220 -1541.026070 Total energy (eV) = -1539.804166 -1539.670937 Temperature (K) = 301.950092 299.536221 Pressure (GPa) = -1.037906 -0.491231 Cell parameter : a (A) = 9.183978 9.192686 Cell parameter : b (A) = 9.178563 9.186633 Cell parameter : c (A) = 9.187507 9.197245 Cell angle : alpha (o) = 94.775495 94.766934 Cell angle : beta (o) = 94.782765 94.772634 Cell angle : gamma (o) = 94.721748 94.731471 Cell volume : (A**3) = 765.978676 768.204441 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354181 1.355118 Potential energy (eV) = -1541.263478 -1541.029900 Total energy (eV) = -1539.909297 -1539.674782 Temperature (K) = 299.325758 299.532826 Pressure (GPa) = -1.120628 -0.501505 Cell parameter : a (A) = 9.183671 9.192540 Cell parameter : b (A) = 9.177631 9.186488 Cell parameter : c (A) = 9.186508 9.197072 Cell angle : alpha (o) = 94.775577 94.767073 Cell angle : beta (o) = 94.785945 94.772849 Cell angle : gamma (o) = 94.724011 94.731351 Cell volume : (A**3) = 765.785271 768.165422 ** Time : 0.31500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346822 1.354986 Potential energy (eV) = -1541.123349 -1541.031383 Total energy (eV) = -1539.776527 -1539.676397 Temperature (K) = 297.699124 299.503720 Pressure (GPa) = -0.996796 -0.509490 Cell parameter : a (A) = 9.183133 9.192391 Cell parameter : b (A) = 9.177051 9.186338 Cell parameter : c (A) = 9.185342 9.196886 Cell angle : alpha (o) = 94.773950 94.767183 Cell angle : beta (o) = 94.785517 94.773050 Cell angle : gamma (o) = 94.726867 94.731279 Cell volume : (A**3) = 765.593891 768.124604 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351407 1.354930 Potential energy (eV) = -1540.972861 -1541.030468 Total energy (eV) = -1539.621454 -1539.675538 Temperature (K) = 298.712574 299.491358 Pressure (GPa) = -0.665475 -0.512028 Cell parameter : a (A) = 9.182445 9.192236 Cell parameter : b (A) = 9.176853 9.186190 Cell parameter : c (A) = 9.184351 9.196690 Cell angle : alpha (o) = 94.771927 94.767257 Cell angle : beta (o) = 94.783374 94.773211 Cell angle : gamma (o) = 94.728162 94.731231 Cell volume : (A**3) = 765.440928 768.082672 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358051 1.354978 Potential energy (eV) = -1540.943319 -1541.029128 Total energy (eV) = -1539.585268 -1539.674149 Temperature (K) = 300.181183 299.501971 Pressure (GPa) = -0.174080 -0.506881 Cell parameter : a (A) = 9.181854 9.192076 Cell parameter : b (A) = 9.176908 9.186047 Cell parameter : c (A) = 9.183857 9.196492 Cell angle : alpha (o) = 94.770580 94.767308 Cell angle : beta (o) = 94.781924 94.773345 Cell angle : gamma (o) = 94.726063 94.731151 Cell volume : (A**3) = 765.361133 768.040802 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363427 1.355106 Potential energy (eV) = -1541.043946 -1541.029352 Total energy (eV) = -1539.680519 -1539.674246 Temperature (K) = 301.369387 299.530265 Pressure (GPa) = 0.284141 -0.494891 Cell parameter : a (A) = 9.181630 9.191918 Cell parameter : b (A) = 9.177048 9.185911 Cell parameter : c (A) = 9.183960 9.196303 Cell angle : alpha (o) = 94.769893 94.767347 Cell angle : beta (o) = 94.782277 94.773480 Cell angle : gamma (o) = 94.721313 94.731002 Cell volume : (A**3) = 765.368912 768.000319 ** Time : 0.33500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359221 1.355168 Potential energy (eV) = -1541.163035 -1541.031347 Total energy (eV) = -1539.803814 -1539.676180 Temperature (K) = 300.439694 299.543838 Pressure (GPa) = 0.567977 -0.478979 Cell parameter : a (A) = 9.181888 9.191768 Cell parameter : b (A) = 9.177158 9.185780 Cell parameter : c (A) = 9.184441 9.196126 Cell angle : alpha (o) = 94.769273 94.767376 Cell angle : beta (o) = 94.783637 94.773632 Cell angle : gamma (o) = 94.716909 94.730792 Cell volume : (A**3) = 765.444148 767.962167 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348334 1.355067 Potential energy (eV) = -1541.108419 -1541.032481 Total energy (eV) = -1539.760085 -1539.677414 Temperature (K) = 298.033300 299.521625 Pressure (GPa) = 0.754690 -0.460766 Cell parameter : a (A) = 9.182579 9.191633 Cell parameter : b (A) = 9.177283 9.185655 Cell parameter : c (A) = 9.184980 9.195962 Cell angle : alpha (o) = 94.768055 94.767386 Cell angle : beta (o) = 94.784172 94.773787 Cell angle : gamma (o) = 94.715194 94.730562 Cell volume : (A**3) = 765.559897 767.926840 ** Time : 0.34500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351622 1.355017 Potential energy (eV) = -1540.940154 -1541.031143 Total energy (eV) = -1539.588532 -1539.676126 Temperature (K) = 298.760014 299.510587 Pressure (GPa) = 0.919668 -0.440672 Cell parameter : a (A) = 9.183566 9.191516 Cell parameter : b (A) = 9.177596 9.185539 Cell parameter : c (A) = 9.185400 9.195809 Cell angle : alpha (o) = 94.765584 94.767360 Cell angle : beta (o) = 94.782557 94.773914 Cell angle : gamma (o) = 94.716252 94.730355 Cell volume : (A**3) = 765.707176 767.894671 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.370803 1.355243 Potential energy (eV) = -1541.057775 -1541.031523 Total energy (eV) = -1539.686972 -1539.676281 Temperature (K) = 302.999861 299.560434 Pressure (GPa) = 0.967802 -0.420455 Cell parameter : a (A) = 9.184619 9.191417 Cell parameter : b (A) = 9.178224 9.185434 Cell parameter : c (A) = 9.185692 9.195664 Cell angle : alpha (o) = 94.762274 94.767287 Cell angle : beta (o) = 94.779205 94.773990 Cell angle : gamma (o) = 94.718957 94.730192 Cell volume : (A**3) = 765.876434 767.865839 ** Time : 0.35500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365336 1.355385 Potential energy (eV) = -1541.345809 -1541.035950 Total energy (eV) = -1539.980473 -1539.680565 Temperature (K) = 301.791360 299.591855 Pressure (GPa) = 0.846175 -0.402527 Cell parameter : a (A) = 9.185462 9.191333 Cell parameter : b (A) = 9.179060 9.185344 Cell parameter : c (A) = 9.185929 9.195527 Cell angle : alpha (o) = 94.759662 94.767180 Cell angle : beta (o) = 94.775759 94.774015 Cell angle : gamma (o) = 94.722069 94.730078 Cell volume : (A**3) = 766.040009 767.840123 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348958 1.355296 Potential energy (eV) = -1541.343919 -1541.040227 Total energy (eV) = -1539.994961 -1539.684932 Temperature (K) = 298.171271 299.572125 Pressure (GPa) = 0.630337 -0.388112 Cell parameter : a (A) = 9.185975 9.191259 Cell parameter : b (A) = 9.179882 9.185268 Cell parameter : c (A) = 9.186183 9.195397 Cell angle : alpha (o) = 94.758458 94.767058 Cell angle : beta (o) = 94.773204 94.774003 Cell angle : gamma (o) = 94.724756 94.730004 Cell volume : (A**3) = 766.173817 767.816980 ** Time : 0.36500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351424 1.355243 Potential energy (eV) = -1541.184639 -1541.042205 Total energy (eV) = -1539.833215 -1539.686963 Temperature (K) = 298.716275 299.560401 Pressure (GPa) = 0.308093 -0.378531 Cell parameter : a (A) = 9.186192 9.191190 Cell parameter : b (A) = 9.180504 9.185203 Cell parameter : c (A) = 9.186405 9.195274 Cell angle : alpha (o) = 94.758311 94.766939 Cell angle : beta (o) = 94.771603 94.773970 Cell angle : gamma (o) = 94.727044 94.729963 Cell volume : (A**3) = 766.261814 767.795676 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361164 1.355323 Potential energy (eV) = -1541.203302 -1541.044382 Total energy (eV) = -1539.842138 -1539.689060 Temperature (K) = 300.869248 299.578088 Pressure (GPa) = -0.126540 -0.375116 Cell parameter : a (A) = 9.186200 9.191122 Cell parameter : b (A) = 9.180816 9.185144 Cell parameter : c (A) = 9.186369 9.195154 Cell angle : alpha (o) = 94.758802 94.766829 Cell angle : beta (o) = 94.770483 94.773923 Cell angle : gamma (o) = 94.730130 94.729966 Cell volume : (A**3) = 766.282500 767.775228 ** Time : 0.37500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354795 1.355316 Potential energy (eV) = -1541.258916 -1541.047243 Total energy (eV) = -1539.904121 -1539.691927 Temperature (K) = 299.461471 299.576533 Pressure (GPa) = -0.492524 -0.376707 Cell parameter : a (A) = 9.186096 9.191055 Cell parameter : b (A) = 9.180814 9.185086 Cell parameter : c (A) = 9.185889 9.195030 Cell angle : alpha (o) = 94.759561 94.766732 Cell angle : beta (o) = 94.769138 94.773859 Cell angle : gamma (o) = 94.735212 94.730036 Cell volume : (A**3) = 766.228209 767.754601 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346074 1.355194 Potential energy (eV) = -1541.124786 -1541.048263 Total energy (eV) = -1539.778711 -1539.693069 Temperature (K) = 297.533854 299.549656 Pressure (GPa) = -0.623561 -0.380004 Cell parameter : a (A) = 9.185979 9.190988 Cell parameter : b (A) = 9.180576 9.185027 Cell parameter : c (A) = 9.185110 9.194900 Cell angle : alpha (o) = 94.760213 94.766646 Cell angle : beta (o) = 94.767623 94.773777 Cell angle : gamma (o) = 94.741620 94.730188 Cell volume : (A**3) = 766.126765 767.733182 ** Time : 0.38500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349341 1.355118 Potential energy (eV) = -1540.937392 -1541.046823 Total energy (eV) = -1539.588051 -1539.691705 Temperature (K) = 298.255860 299.532853 Pressure (GPa) = -0.540118 -0.382136 Cell parameter : a (A) = 9.185897 9.190922 Cell parameter : b (A) = 9.180170 9.184964 Cell parameter : c (A) = 9.184408 9.194763 Cell angle : alpha (o) = 94.760870 94.766571 Cell angle : beta (o) = 94.767023 94.773690 Cell angle : gamma (o) = 94.747259 94.730410 Cell volume : (A**3) = 766.020608 767.710941 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358337 1.355159 Potential energy (eV) = -1540.887920 -1541.044786 Total energy (eV) = -1539.529583 -1539.689627 Temperature (K) = 300.244451 299.541976 Pressure (GPa) = -0.342598 -0.381669 Cell parameter : a (A) = 9.185848 9.190857 Cell parameter : b (A) = 9.179663 9.184896 Cell parameter : c (A) = 9.184068 9.194626 Cell angle : alpha (o) = 94.761685 94.766508 Cell angle : beta (o) = 94.768046 94.773617 Cell angle : gamma (o) = 94.750509 94.730667 Cell volume : (A**3) = 765.939606 767.688231 ** Time : 0.39500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367897 1.355320 Potential energy (eV) = -1541.035274 -1541.044666 Total energy (eV) = -1539.667377 -1539.689345 Temperature (K) = 302.357408 299.577615 Pressure (GPa) = -0.091176 -0.378012 Cell parameter : a (A) = 9.185833 9.190794 Cell parameter : b (A) = 9.179216 9.184824 Cell parameter : c (A) = 9.184072 9.194493 Cell angle : alpha (o) = 94.761959 94.766451 Cell angle : beta (o) = 94.769376 94.773564 Cell angle : gamma (o) = 94.751273 94.730928 Cell volume : (A**3) = 765.898492 767.665576 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363400 1.355421 Potential energy (eV) = -1541.257076 -1541.047321 Total energy (eV) = -1539.893676 -1539.691899 Temperature (K) = 301.363439 299.599937 Pressure (GPa) = 0.176992 -0.371072 Cell parameter : a (A) = 9.185845 9.190732 Cell parameter : b (A) = 9.179054 9.184752 Cell parameter : c (A) = 9.184247 9.194365 Cell angle : alpha (o) = 94.761184 94.766385 Cell angle : beta (o) = 94.768504 94.773500 Cell angle : gamma (o) = 94.750347 94.731171 Cell volume : (A**3) = 765.903675 767.643553 ** Time : 0.40500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349928 1.355354 Potential energy (eV) = -1541.249160 -1541.049813 Total energy (eV) = -1539.899231 -1539.694459 Temperature (K) = 298.385776 299.584948 Pressure (GPa) = 0.432236 -0.361130 Cell parameter : a (A) = 9.185875 9.190672 Cell parameter : b (A) = 9.179288 9.184684 Cell parameter : c (A) = 9.184512 9.194243 Cell angle : alpha (o) = 94.760252 94.766309 Cell angle : beta (o) = 94.764560 94.773390 Cell angle : gamma (o) = 94.748655 94.731387 Cell volume : (A**3) = 765.955866 767.622717 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353204 1.355327 Potential energy (eV) = -1541.123948 -1541.050717 Total energy (eV) = -1539.770745 -1539.695389 Temperature (K) = 299.109706 299.579152 Pressure (GPa) = 0.599305 -0.349374 Cell parameter : a (A) = 9.185944 9.190614 Cell parameter : b (A) = 9.179814 9.184625 Cell parameter : c (A) = 9.184908 9.194129 Cell angle : alpha (o) = 94.760117 94.766234 Cell angle : beta (o) = 94.759147 94.773216 Cell angle : gamma (o) = 94.746607 94.731572 Cell volume : (A**3) = 766.047882 767.603512 ** Time : 0.41500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359842 1.355382 Potential energy (eV) = -1541.155160 -1541.051975 Total energy (eV) = -1539.795318 -1539.696593 Temperature (K) = 300.577032 299.591175 Pressure (GPa) = 0.584232 -0.338077 Cell parameter : a (A) = 9.186046 9.190559 Cell parameter : b (A) = 9.180297 9.184573 Cell parameter : c (A) = 9.185499 9.194025 Cell angle : alpha (o) = 94.760149 94.766160 Cell angle : beta (o) = 94.754714 94.772993 Cell angle : gamma (o) = 94.743119 94.731711 Cell volume : (A**3) = 766.155616 767.586067 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347182 1.355284 Potential energy (eV) = -1541.123598 -1541.052828 Total energy (eV) = -1539.776415 -1539.697543 Temperature (K) = 297.778752 299.569598 Pressure (GPa) = 0.419605 -0.329017 Cell parameter : a (A) = 9.186156 9.190507 Cell parameter : b (A) = 9.180380 9.184523 Cell parameter : c (A) = 9.186268 9.193933 Cell angle : alpha (o) = 94.759027 94.766075 Cell angle : beta (o) = 94.752366 94.772748 Cell angle : gamma (o) = 94.737005 94.731775 Cell volume : (A**3) = 766.247597 767.570133 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338170 1.355083 Potential energy (eV) = -1540.811321 -1541.049986 Total energy (eV) = -1539.473150 -1539.694904 Temperature (K) = 295.786730 299.525094 Pressure (GPa) = 0.140288 -0.323473 Cell parameter : a (A) = 9.186273 9.190457 Cell parameter : b (A) = 9.179957 9.184469 Cell parameter : c (A) = 9.187061 9.193852 Cell angle : alpha (o) = 94.756622 94.765964 Cell angle : beta (o) = 94.751383 94.772496 Cell angle : gamma (o) = 94.729276 94.731745 Cell volume : (A**3) = 766.301731 767.555211 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357845 1.355115 Potential energy (eV) = -1540.625226 -1541.045047 Total energy (eV) = -1539.267382 -1539.689932 Temperature (K) = 300.135573 299.532193 Pressure (GPa) = -0.302574 -0.323233 Cell parameter : a (A) = 9.186312 9.190409 Cell parameter : b (A) = 9.179174 9.184408 Cell parameter : c (A) = 9.187559 9.193779 Cell angle : alpha (o) = 94.754199 94.765827 Cell angle : beta (o) = 94.750309 94.772238 Cell angle : gamma (o) = 94.722610 94.731639 Cell volume : (A**3) = 766.293510 767.540540 ** Time : 0.43500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364226 1.355220 Potential energy (eV) = -1540.786511 -1541.042076 Total energy (eV) = -1539.422285 -1539.686856 Temperature (K) = 301.546186 299.555342 Pressure (GPa) = -0.760089 -0.328293 Cell parameter : a (A) = 9.186063 9.190359 Cell parameter : b (A) = 9.178308 9.184337 Cell parameter : c (A) = 9.187463 9.193706 Cell angle : alpha (o) = 94.753064 94.765681 Cell angle : beta (o) = 94.747769 94.771957 Cell angle : gamma (o) = 94.719050 94.731494 Cell volume : (A**3) = 766.201261 767.525146 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349686 1.355157 Potential energy (eV) = -1540.797640 -1541.039298 Total energy (eV) = -1539.447954 -1539.684141 Temperature (K) = 298.332216 299.541443 Pressure (GPa) = -0.972179 -0.335676 Cell parameter : a (A) = 9.185434 9.190303 Cell parameter : b (A) = 9.177625 9.184261 Cell parameter : c (A) = 9.186839 9.193628 Cell angle : alpha (o) = 94.753235 94.765539 Cell angle : beta (o) = 94.743341 94.771632 Cell angle : gamma (o) = 94.718610 94.731348 Cell volume : (A**3) = 766.045447 767.508331 ** Time : 0.44500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353991 1.355144 Potential energy (eV) = -1540.669899 -1541.035147 Total energy (eV) = -1539.315907 -1539.680004 Temperature (K) = 299.283863 299.538549 Pressure (GPa) = -0.977072 -0.342958 Cell parameter : a (A) = 9.184539 9.190238 Cell parameter : b (A) = 9.177210 9.184182 Cell parameter : c (A) = 9.186018 9.193543 Cell angle : alpha (o) = 94.754049 94.765410 Cell angle : beta (o) = 94.737968 94.771254 Cell angle : gamma (o) = 94.719871 94.731219 Cell volume : (A**3) = 765.871658 767.489941 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367662 1.355283 Potential energy (eV) = -1540.793623 -1541.032464 Total energy (eV) = -1539.425961 -1539.677181 Temperature (K) = 302.305657 299.569294 Pressure (GPa) = -1.018943 -0.350546 Cell parameter : a (A) = 9.183499 9.190163 Cell parameter : b (A) = 9.176818 9.184100 Cell parameter : c (A) = 9.185304 9.193451 Cell angle : alpha (o) = 94.754682 94.765291 Cell angle : beta (o) = 94.733540 94.770835 Cell angle : gamma (o) = 94.720173 94.731096 Cell volume : (A**3) = 765.697140 767.470021 ** Time : 0.45500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361515 1.355351 Potential energy (eV) = -1540.992762 -1541.032028 Total energy (eV) = -1539.631248 -1539.676676 Temperature (K) = 300.946799 299.584432 Pressure (GPa) = -1.115964 -0.359043 Cell parameter : a (A) = 9.182414 9.190078 Cell parameter : b (A) = 9.176072 9.184012 Cell parameter : c (A) = 9.184801 9.193356 Cell angle : alpha (o) = 94.754611 94.765174 Cell angle : beta (o) = 94.731234 94.770400 Cell angle : gamma (o) = 94.717495 94.730947 Cell volume : (A**3) = 765.508531 767.448466 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352100 1.355316 Potential energy (eV) = -1540.992386 -1541.031597 Total energy (eV) = -1539.640286 -1539.676281 Temperature (K) = 298.865808 299.576621 Pressure (GPa) = -1.064142 -0.366798 Cell parameter : a (A) = 9.181491 9.189985 Cell parameter : b (A) = 9.174928 9.183913 Cell parameter : c (A) = 9.184423 9.193259 Cell angle : alpha (o) = 94.754021 94.765052 Cell angle : beta (o) = 94.730492 94.769966 Cell angle : gamma (o) = 94.712879 94.730750 Cell volume : (A**3) = 765.311952 767.425243 ** Time : 0.46500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352590 1.355287 Potential energy (eV) = -1540.897758 -1541.030158 Total energy (eV) = -1539.545168 -1539.674871 Temperature (K) = 298.974030 299.570141 Pressure (GPa) = -0.773855 -0.371255 Cell parameter : a (A) = 9.180966 9.189888 Cell parameter : b (A) = 9.173731 9.183804 Cell parameter : c (A) = 9.184052 9.193160 Cell angle : alpha (o) = 94.753205 94.764925 Cell angle : beta (o) = 94.729973 94.769536 Cell angle : gamma (o) = 94.708864 94.730515 Cell volume : (A**3) = 765.143842 767.400712 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363543 1.355374 Potential energy (eV) = -1540.925588 -1541.029045 Total energy (eV) = -1539.562045 -1539.673671 Temperature (K) = 301.395128 299.589556 Pressure (GPa) = -0.350518 -0.371084 Cell parameter : a (A) = 9.180852 9.189792 Cell parameter : b (A) = 9.172874 9.183687 Cell parameter : c (A) = 9.183709 9.193059 Cell angle : alpha (o) = 94.751999 94.764787 Cell angle : beta (o) = 94.728727 94.769102 Cell angle : gamma (o) = 94.706439 94.730259 Cell volume : (A**3) = 765.040181 767.375600 ** Time : 0.47500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.371414 1.355543 Potential energy (eV) = -1541.176856 -1541.030601 Total energy (eV) = -1539.805442 -1539.675058 Temperature (K) = 303.134861 299.626875 Pressure (GPa) = 0.049869 -0.366667 Cell parameter : a (A) = 9.180929 9.189698 Cell parameter : b (A) = 9.172525 9.183570 Cell parameter : c (A) = 9.183561 9.192959 Cell angle : alpha (o) = 94.750485 94.764637 Cell angle : beta (o) = 94.727085 94.768659 Cell angle : gamma (o) = 94.704831 94.729991 Cell volume : (A**3) = 765.010983 767.350709 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361774 1.355608 Potential energy (eV) = -1541.409427 -1541.034547 Total energy (eV) = -1540.047653 -1539.678939 Temperature (K) = 301.004087 299.641221 Pressure (GPa) = 0.409929 -0.358560 Cell parameter : a (A) = 9.181013 9.189608 Cell parameter : b (A) = 9.172638 9.183456 Cell parameter : c (A) = 9.183772 9.192864 Cell angle : alpha (o) = 94.749852 94.764483 Cell angle : beta (o) = 94.726387 94.768219 Cell angle : gamma (o) = 94.703208 94.729712 Cell volume : (A**3) = 765.048631 767.326730 ** Time : 0.48500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347823 1.355528 Potential energy (eV) = -1541.356493 -1541.037866 Total energy (eV) = -1540.008670 -1539.682338 Temperature (K) = 297.920414 299.623480 Pressure (GPa) = 0.745809 -0.347128 Cell parameter : a (A) = 9.181122 9.189520 Cell parameter : b (A) = 9.173080 9.183349 Cell parameter : c (A) = 9.184429 9.192777 Cell angle : alpha (o) = 94.751331 94.764347 Cell angle : beta (o) = 94.727821 94.767803 Cell angle : gamma (o) = 94.700916 94.729415 Cell volume : (A**3) = 765.148563 767.304274 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356957 1.355543 Potential energy (eV) = -1541.236184 -1541.039890 Total energy (eV) = -1539.879227 -1539.684347 Temperature (K) = 299.939323 299.626703 Pressure (GPa) = 0.938357 -0.333943 Cell parameter : a (A) = 9.181365 9.189437 Cell parameter : b (A) = 9.173652 9.183250 Cell parameter : c (A) = 9.185472 9.192702 Cell angle : alpha (o) = 94.754797 94.764250 Cell angle : beta (o) = 94.731448 94.767432 Cell angle : gamma (o) = 94.697247 94.729087 Cell volume : (A**3) = 765.299141 767.283814 ** Time : 0.49500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369066 1.355679 Potential energy (eV) = -1541.418802 -1541.043717 Total energy (eV) = -1540.049736 -1539.688038 Temperature (K) = 302.616005 299.656898 Pressure (GPa) = 0.866987 -0.321742 Cell parameter : a (A) = 9.181782 9.189360 Cell parameter : b (A) = 9.174136 9.183158 Cell parameter : c (A) = 9.186599 9.192641 Cell angle : alpha (o) = 94.758818 94.764195 Cell angle : beta (o) = 94.736097 94.767115 Cell angle : gamma (o) = 94.692999 94.728723 Cell volume : (A**3) = 765.462825 767.265420 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350337 1.355626 Potential energy (eV) = -1541.523079 -1541.048511 Total energy (eV) = -1540.172742 -1539.692885 Temperature (K) = 298.476054 299.645090 Pressure (GPa) = 0.668876 -0.311778 Cell parameter : a (A) = 9.182304 9.189289 Cell parameter : b (A) = 9.174477 9.183071 Cell parameter : c (A) = 9.187464 9.192589 Cell angle : alpha (o) = 94.761855 94.764172 Cell angle : beta (o) = 94.740391 94.766848 Cell angle : gamma (o) = 94.690690 94.728342 Cell volume : (A**3) = 765.600724 767.248773 ** Time : 0.50500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.331241 1.355384 Potential energy (eV) = -1541.168790 -1541.049702 Total energy (eV) = -1539.837550 -1539.694317 Temperature (K) = 294.255071 299.591723 Pressure (GPa) = 0.465196 -0.304044 Cell parameter : a (A) = 9.182823 9.189225 Cell parameter : b (A) = 9.174761 9.182989 Cell parameter : c (A) = 9.187971 9.192543 Cell angle : alpha (o) = 94.763068 94.764161 Cell angle : beta (o) = 94.743555 94.766617 Cell angle : gamma (o) = 94.691771 94.727980 Cell volume : (A**3) = 765.703250 767.233471 ** Time : 0.51000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353226 1.355363 Potential energy (eV) = -1540.824815 -1541.047497 Total energy (eV) = -1539.471589 -1539.692134 Temperature (K) = 299.114614 299.587046 Pressure (GPa) = 0.141241 -0.299655 Cell parameter : a (A) = 9.183196 9.189166 Cell parameter : b (A) = 9.174963 9.182910 Cell parameter : c (A) = 9.188185 9.192500 Cell angle : alpha (o) = 94.762461 94.764144 Cell angle : beta (o) = 94.745521 94.766410 Cell angle : gamma (o) = 94.695564 94.727662 Cell volume : (A**3) = 765.762807 767.219052 ** Time : 0.51500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.375249 1.355556 Potential energy (eV) = -1541.067460 -1541.047691 Total energy (eV) = -1539.692211 -1539.692135 Temperature (K) = 303.982473 299.629720 Pressure (GPa) = -0.340452 -0.300056 Cell parameter : a (A) = 9.183274 9.189109 Cell parameter : b (A) = 9.174859 9.182832 Cell parameter : c (A) = 9.188126 9.192458 Cell angle : alpha (o) = 94.761302 94.764116 Cell angle : beta (o) = 94.746823 94.766220 Cell angle : gamma (o) = 94.700195 94.727396 Cell volume : (A**3) = 765.750015 767.204790 ** Time : 0.52000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358356 1.355583 Potential energy (eV) = -1541.304694 -1541.050162 Total energy (eV) = -1539.946338 -1539.694579 Temperature (K) = 300.248692 299.635672 Pressure (GPa) = -0.711641 -0.304050 Cell parameter : a (A) = 9.183046 9.189051 Cell parameter : b (A) = 9.174318 9.182750 Cell parameter : c (A) = 9.187849 9.192414 Cell angle : alpha (o) = 94.761208 94.764088 Cell angle : beta (o) = 94.748215 94.766047 Cell angle : gamma (o) = 94.703547 94.727166 Cell volume : (A**3) = 765.657071 767.189908 ** Time : 0.52500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350090 1.355531 Potential energy (eV) = -1541.215992 -1541.051741 Total energy (eV) = -1539.865902 -1539.696210 Temperature (K) = 298.421466 299.624108 Pressure (GPa) = -0.892623 -0.309711 Cell parameter : a (A) = 9.182591 9.188989 Cell parameter : b (A) = 9.173518 9.182662 Cell parameter : c (A) = 9.187463 9.192366 Cell angle : alpha (o) = 94.762747 94.764076 Cell angle : beta (o) = 94.750128 94.765895 Cell angle : gamma (o) = 94.704509 94.726951 Cell volume : (A**3) = 765.514833 767.173955 ** Time : 0.53000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359821 1.355571 Potential energy (eV) = -1541.193475 -1541.053078 Total energy (eV) = -1539.833654 -1539.697507 Temperature (K) = 300.572422 299.633054 Pressure (GPa) = -1.000300 -0.316293 Cell parameter : a (A) = 9.181922 9.188922 Cell parameter : b (A) = 9.172727 9.182569 Cell parameter : c (A) = 9.186984 9.192316 Cell angle : alpha (o) = 94.765446 94.764089 Cell angle : beta (o) = 94.752397 94.765768 Cell angle : gamma (o) = 94.703875 94.726733 Cell volume : (A**3) = 765.347849 767.156727 ** Time : 0.53500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356095 1.355576 Potential energy (eV) = -1541.255341 -1541.054969 Total energy (eV) = -1539.899246 -1539.699393 Temperature (K) = 299.748768 299.634135 Pressure (GPa) = -1.018731 -0.322932 Cell parameter : a (A) = 9.181068 9.188849 Cell parameter : b (A) = 9.172116 9.182471 Cell parameter : c (A) = 9.186345 9.192260 Cell angle : alpha (o) = 94.768005 94.764125 Cell angle : beta (o) = 94.754158 94.765660 Cell angle : gamma (o) = 94.703635 94.726517 Cell volume : (A**3) = 765.167430 767.138136 ** Time : 0.54000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350136 1.355526 Potential energy (eV) = -1541.169797 -1541.056032 Total energy (eV) = -1539.819661 -1539.700506 Temperature (K) = 298.431756 299.623002 Pressure (GPa) = -0.880061 -0.328162 Cell parameter : a (A) = 9.180218 9.188769 Cell parameter : b (A) = 9.171711 9.182371 Cell parameter : c (A) = 9.185579 9.192198 Cell angle : alpha (o) = 94.768987 94.764170 Cell angle : beta (o) = 94.754221 94.765554 Cell angle : gamma (o) = 94.704633 94.726314 Cell volume : (A**3) = 764.996568 767.118307 ** Time : 0.54500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355290 1.355524 Potential energy (eV) = -1541.096921 -1541.056407 Total energy (eV) = -1539.741631 -1539.700883 Temperature (K) = 299.570889 299.622524 Pressure (GPa) = -0.690085 -0.331542 Cell parameter : a (A) = 9.179593 9.188685 Cell parameter : b (A) = 9.171391 9.182270 Cell parameter : c (A) = 9.184813 9.192130 Cell angle : alpha (o) = 94.767673 94.764202 Cell angle : beta (o) = 94.752149 94.765431 Cell angle : gamma (o) = 94.705941 94.726127 Cell volume : (A**3) = 764.856601 767.097557 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348616 1.355461 Potential energy (eV) = -1541.038707 -1541.056246 Total energy (eV) = -1539.690091 -1539.700785 Temperature (K) = 298.095720 299.608644 Pressure (GPa) = -0.520485 -0.333306 Cell parameter : a (A) = 9.179273 9.188599 Cell parameter : b (A) = 9.170989 9.182168 Cell parameter : c (A) = 9.184146 9.192058 Cell angle : alpha (o) = 94.764476 94.764205 Cell angle : beta (o) = 94.748832 94.765280 Cell angle : gamma (o) = 94.706605 94.725950 Cell volume : (A**3) = 764.748062 767.076198 ** Time : 0.55500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.341872 1.355338 Potential energy (eV) = -1540.783643 -1541.053790 Total energy (eV) = -1539.441771 -1539.698452 Temperature (K) = 296.604986 299.581584 Pressure (GPa) = -0.295527 -0.332998 Cell parameter : a (A) = 9.179241 9.188515 Cell parameter : b (A) = 9.170547 9.182063 Cell parameter : c (A) = 9.183627 9.191982 Cell angle : alpha (o) = 94.760561 94.764172 Cell angle : beta (o) = 94.745860 94.765105 Cell angle : gamma (o) = 94.707106 94.725780 Cell volume : (A**3) = 764.673006 767.054548 ** Time : 0.56000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358636 1.355368 Potential energy (eV) = -1540.652742 -1541.050209 Total energy (eV) = -1539.294105 -1539.694842 Temperature (K) = 300.310570 299.588093 Pressure (GPa) = -0.057944 -0.330556 Cell parameter : a (A) = 9.179433 9.188434 Cell parameter : b (A) = 9.170293 9.181958 Cell parameter : c (A) = 9.183246 9.191904 Cell angle : alpha (o) = 94.757180 94.764110 Cell angle : beta (o) = 94.744245 94.764919 Cell angle : gamma (o) = 94.708409 94.725625 Cell volume : (A**3) = 764.640632 767.032995 ** Time : 0.56500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360942 1.355417 Potential energy (eV) = -1540.773390 -1541.047760 Total energy (eV) = -1539.412448 -1539.692343 Temperature (K) = 300.820150 299.598996 Pressure (GPa) = 0.091906 -0.326817 Cell parameter : a (A) = 9.179662 9.188356 Cell parameter : b (A) = 9.170388 9.181856 Cell parameter : c (A) = 9.182940 9.191824 Cell angle : alpha (o) = 94.755099 94.764030 Cell angle : beta (o) = 94.743538 94.764729 Cell angle : gamma (o) = 94.710202 94.725489 Cell volume : (A**3) = 764.643416 767.011848 ** Time : 0.57000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353271 1.355398 Potential energy (eV) = -1540.772181 -1541.045342 Total energy (eV) = -1539.418910 -1539.689944 Temperature (K) = 299.124610 299.594835 Pressure (GPa) = 0.216540 -0.322039 Cell parameter : a (A) = 9.179749 9.188281 Cell parameter : b (A) = 9.170813 9.181759 Cell parameter : c (A) = 9.182736 9.191745 Cell angle : alpha (o) = 94.754336 94.763945 Cell angle : beta (o) = 94.743074 94.764539 Cell angle : gamma (o) = 94.711277 94.725364 Cell volume : (A**3) = 764.669347 766.991300 ** Time : 0.57500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360757 1.355445 Potential energy (eV) = -1540.773603 -1541.042979 Total energy (eV) = -1539.412846 -1539.687534 Temperature (K) = 300.779294 299.605135 Pressure (GPa) = 0.330762 -0.316343 Cell parameter : a (A) = 9.179702 9.188206 Cell parameter : b (A) = 9.171452 9.181669 Cell parameter : c (A) = 9.182736 9.191666 Cell angle : alpha (o) = 94.754723 94.763865 Cell angle : beta (o) = 94.743514 94.764357 Cell angle : gamma (o) = 94.711485 94.725243 Cell volume : (A**3) = 764.717382 766.971527 ** Time : 0.58000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364038 1.355519 Potential energy (eV) = -1540.923458 -1541.041949 Total energy (eV) = -1539.559420 -1539.686430 Temperature (K) = 301.504540 299.621509 Pressure (GPa) = 0.349188 -0.310580 Cell parameter : a (A) = 9.179646 9.188132 Cell parameter : b (A) = 9.172083 9.181587 Cell parameter : c (A) = 9.182955 9.191591 Cell angle : alpha (o) = 94.756107 94.763798 Cell angle : beta (o) = 94.745775 94.764196 Cell angle : gamma (o) = 94.711601 94.725126 Cell volume : (A**3) = 764.779043 766.952626 ** Time : 0.58500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358221 1.355542 Potential energy (eV) = -1541.023019 -1541.041787 Total energy (eV) = -1539.664798 -1539.686245 Temperature (K) = 300.218649 299.626612 Pressure (GPa) = 0.261977 -0.305664 Cell parameter : a (A) = 9.179684 9.188060 Cell parameter : b (A) = 9.172479 9.181509 Cell parameter : c (A) = 9.183278 9.191520 Cell angle : alpha (o) = 94.758181 94.763750 Cell angle : beta (o) = 94.749569 94.764071 Cell angle : gamma (o) = 94.711682 94.725011 Cell volume : (A**3) = 764.834816 766.934525 ** Time : 0.59000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357153 1.355556 Potential energy (eV) = -1541.039075 -1541.041764 Total energy (eV) = -1539.681923 -1539.686208 Temperature (K) = 299.982568 299.629629 Pressure (GPa) = 0.151190 -0.301778 Cell parameter : a (A) = 9.179829 9.187990 Cell parameter : b (A) = 9.172631 9.181434 Cell parameter : c (A) = 9.183521 9.191452 Cell angle : alpha (o) = 94.760389 94.763721 Cell angle : beta (o) = 94.753721 94.763984 Cell angle : gamma (o) = 94.711824 94.724899 Cell volume : (A**3) = 764.871916 766.917045 ** Time : 0.59500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357657 1.355573 Potential energy (eV) = -1541.070517 -1541.042006 Total energy (eV) = -1539.712860 -1539.686432 Temperature (K) = 300.094160 299.633533 Pressure (GPa) = 0.082783 -0.298538 Cell parameter : a (A) = 9.180029 9.187924 Cell parameter : b (A) = 9.172756 9.181361 Cell parameter : c (A) = 9.183537 9.191386 Cell angle : alpha (o) = 94.762034 94.763707 Cell angle : beta (o) = 94.756876 94.763924 Cell angle : gamma (o) = 94.713364 94.724802 Cell volume : (A**3) = 764.892538 766.900032 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355655 1.355574 Potential energy (eV) = -1541.071370 -1541.042251 Total energy (eV) = -1539.715715 -1539.686676 Temperature (K) = 299.651499 299.633682 Pressure (GPa) = 0.028902 -0.295805 Cell parameter : a (A) = 9.180193 9.187859 Cell parameter : b (A) = 9.173040 9.181291 Cell parameter : c (A) = 9.183303 9.191318 Cell angle : alpha (o) = 94.762918 94.763700 Cell angle : beta (o) = 94.758200 94.763876 Cell angle : gamma (o) = 94.717271 94.724739 Cell volume : (A**3) = 764.903063 766.883391 ** Time : 0.60500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359304 1.355605 Potential energy (eV) = -1541.092734 -1541.042668 Total energy (eV) = -1539.733430 -1539.687063 Temperature (K) = 300.458176 299.640496 Pressure (GPa) = -0.021989 -0.293542 Cell parameter : a (A) = 9.180243 9.187796 Cell parameter : b (A) = 9.173466 9.181227 Cell parameter : c (A) = 9.182923 9.191249 Cell angle : alpha (o) = 94.764004 94.763703 Cell angle : beta (o) = 94.758298 94.763830 Cell angle : gamma (o) = 94.722294 94.724719 Cell volume : (A**3) = 764.903505 766.867028 ** Time : 0.61000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355366 1.355603 Potential energy (eV) = -1541.135312 -1541.043427 Total energy (eV) = -1539.779946 -1539.687824 Temperature (K) = 299.587774 299.640064 Pressure (GPa) = 0.036201 -0.290840 Cell parameter : a (A) = 9.180196 9.187734 Cell parameter : b (A) = 9.173943 9.181167 Cell parameter : c (A) = 9.182569 9.191178 Cell angle : alpha (o) = 94.766342 94.763725 Cell angle : beta (o) = 94.758919 94.763790 Cell angle : gamma (o) = 94.725995 94.724730 Cell volume : (A**3) = 764.901881 766.850921 ** Time : 0.61500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348200 1.355543 Potential energy (eV) = -1541.024781 -1541.043276 Total energy (eV) = -1539.676581 -1539.687733 Temperature (K) = 298.003808 299.626761 Pressure (GPa) = 0.223196 -0.286653 Cell parameter : a (A) = 9.180187 9.187673 Cell parameter : b (A) = 9.174451 9.181112 Cell parameter : c (A) = 9.182408 9.191107 Cell angle : alpha (o) = 94.769474 94.763771 Cell angle : beta (o) = 94.761040 94.763768 Cell angle : gamma (o) = 94.727096 94.724749 Cell volume : (A**3) = 764.922274 766.835241 ** Time : 0.62000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360394 1.355582 Potential energy (eV) = -1540.958051 -1541.042588 Total energy (eV) = -1539.597657 -1539.687006 Temperature (K) = 300.698966 299.635408 Pressure (GPa) = 0.350142 -0.281498 Cell parameter : a (A) = 9.180307 9.187613 Cell parameter : b (A) = 9.174956 9.181063 Cell parameter : c (A) = 9.182462 9.191037 Cell angle : alpha (o) = 94.771734 94.763836 Cell angle : beta (o) = 94.763586 94.763766 Cell angle : gamma (o) = 94.726083 94.724760 Cell volume : (A**3) = 764.974205 766.820232 ** Time : 0.62500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368141 1.355682 Potential energy (eV) = -1541.165940 -1541.043575 Total energy (eV) = -1539.797799 -1539.687893 Temperature (K) = 302.411432 299.657616 Pressure (GPa) = 0.323932 -0.276633 Cell parameter : a (A) = 9.180510 9.187556 Cell parameter : b (A) = 9.175400 9.181017 Cell parameter : c (A) = 9.182545 9.190969 Cell angle : alpha (o) = 94.772039 94.763901 Cell angle : beta (o) = 94.764374 94.763771 Cell angle : gamma (o) = 94.724783 94.724760 Cell volume : (A**3) = 765.035210 766.805952 ** Time : 0.63000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351979 1.355653 Potential energy (eV) = -1541.255787 -1541.045259 Total energy (eV) = -1539.903808 -1539.689606 Temperature (K) = 298.839033 299.651120 Pressure (GPa) = 0.321588 -0.271865 Cell parameter : a (A) = 9.180765 9.187502 Cell parameter : b (A) = 9.175842 9.180976 Cell parameter : c (A) = 9.182476 9.190902 Cell angle : alpha (o) = 94.770878 94.763957 Cell angle : beta (o) = 94.762315 94.763759 Cell angle : gamma (o) = 94.725462 94.724765 Cell volume : (A**3) = 765.090704 766.792339 ** Time : 0.63500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348377 1.355596 Potential energy (eV) = -1541.077877 -1541.045516 Total energy (eV) = -1539.729500 -1539.689920 Temperature (K) = 298.042856 299.638456 Pressure (GPa) = 0.391507 -0.266620 Cell parameter : a (A) = 9.181119 9.187452 Cell parameter : b (A) = 9.176395 9.180940 Cell parameter : c (A) = 9.182292 9.190834 Cell angle : alpha (o) = 94.769488 94.764000 Cell angle : beta (o) = 94.758365 94.763717 Cell angle : gamma (o) = 94.729111 94.724800 Cell volume : (A**3) = 765.153077 766.779431 ** Time : 0.64000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367156 1.355686 Potential energy (eV) = -1541.117677 -1541.046080 Total energy (eV) = -1539.750521 -1539.690394 Temperature (K) = 302.193783 299.658420 Pressure (GPa) = 0.362409 -0.261681 Cell parameter : a (A) = 9.181515 9.187406 Cell parameter : b (A) = 9.176994 9.180909 Cell parameter : c (A) = 9.182141 9.190766 Cell angle : alpha (o) = 94.769096 94.764040 Cell angle : beta (o) = 94.754858 94.763648 Cell angle : gamma (o) = 94.733964 94.724871 Cell volume : (A**3) = 765.222364 766.767267 ** Time : 0.64500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359888 1.355719 Potential energy (eV) = -1541.317979 -1541.048188 Total energy (eV) = -1539.958091 -1539.692469 Temperature (K) = 300.587208 299.665620 Pressure (GPa) = 0.239678 -0.257776 Cell parameter : a (A) = 9.181786 9.187362 Cell parameter : b (A) = 9.177454 9.180883 Cell parameter : c (A) = 9.182094 9.190699 Cell angle : alpha (o) = 94.769907 94.764085 Cell angle : beta (o) = 94.753648 94.763570 Cell angle : gamma (o) = 94.736754 94.724963 Cell volume : (A**3) = 765.276489 766.755710 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340153 1.355599 Potential energy (eV) = -1541.165477 -1541.049090 Total energy (eV) = -1539.825324 -1539.693491 Temperature (K) = 296.225075 299.639154 Pressure (GPa) = 0.199151 -0.254249 Cell parameter : a (A) = 9.181913 9.187320 Cell parameter : b (A) = 9.177785 9.180859 Cell parameter : c (A) = 9.182108 9.190633 Cell angle : alpha (o) = 94.770947 94.764138 Cell angle : beta (o) = 94.754227 94.763498 Cell angle : gamma (o) = 94.736622 94.725053 Cell volume : (A**3) = 765.313976 766.744620 ** Time : 0.65500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349041 1.355549 Potential energy (eV) = -1540.877169 -1541.047778 Total energy (eV) = -1539.528127 -1539.692229 Temperature (K) = 298.189706 299.628089 Pressure (GPa) = 0.206855 -0.250717 Cell parameter : a (A) = 9.181982 9.187280 Cell parameter : b (A) = 9.178144 9.180838 Cell parameter : c (A) = 9.182096 9.190567 Cell angle : alpha (o) = 94.770997 94.764191 Cell angle : beta (o) = 94.754222 94.763428 Cell angle : gamma (o) = 94.735285 94.725131 Cell volume : (A**3) = 765.350293 766.733976 ** Time : 0.66000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367836 1.355642 Potential energy (eV) = -1540.957231 -1541.047092 Total energy (eV) = -1539.589396 -1539.691450 Temperature (K) = 302.343923 299.648664 Pressure (GPa) = 0.142707 -0.247726 Cell parameter : a (A) = 9.181990 9.187239 Cell parameter : b (A) = 9.178569 9.180821 Cell parameter : c (A) = 9.181974 9.190502 Cell angle : alpha (o) = 94.769426 94.764230 Cell angle : beta (o) = 94.751394 94.763336 Cell angle : gamma (o) = 94.734378 94.725201 Cell volume : (A**3) = 765.382699 766.723739 ** Time : 0.66500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363532 1.355701 Potential energy (eV) = -1541.173842 -1541.048045 Total energy (eV) = -1539.810310 -1539.692343 Temperature (K) = 301.392579 299.661776 Pressure (GPa) = 0.098419 -0.245117 Cell parameter : a (A) = 9.181959 9.187200 Cell parameter : b (A) = 9.178960 9.180807 Cell parameter : c (A) = 9.181730 9.190436 Cell angle : alpha (o) = 94.766332 94.764246 Cell angle : beta (o) = 94.745773 94.763204 Cell angle : gamma (o) = 94.734386 94.725270 Cell volume : (A**3) = 765.402985 766.713809 ** Time : 0.67000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357273 1.355713 Potential energy (eV) = -1541.237203 -1541.049456 Total energy (eV) = -1539.879930 -1539.693743 Temperature (K) = 300.009209 299.664369 Pressure (GPa) = 0.155104 -0.242124 Cell parameter : a (A) = 9.182064 9.187161 Cell parameter : b (A) = 9.179234 9.180795 Cell parameter : c (A) = 9.181458 9.190369 Cell angle : alpha (o) = 94.762022 94.764229 Cell angle : beta (o) = 94.739231 94.763025 Cell angle : gamma (o) = 94.735510 94.725347 Cell volume : (A**3) = 765.423795 766.704182 ** Time : 0.67500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358946 1.355737 Potential energy (eV) = -1541.269784 -1541.051088 Total energy (eV) = -1539.910838 -1539.695351 Temperature (K) = 300.378914 299.669662 Pressure (GPa) = 0.228019 -0.238631 Cell parameter : a (A) = 9.182382 9.187126 Cell parameter : b (A) = 9.179335 9.180784 Cell parameter : c (A) = 9.181323 9.190302 Cell angle : alpha (o) = 94.757261 94.764178 Cell angle : beta (o) = 94.734114 94.762811 Cell angle : gamma (o) = 94.737068 94.725433 Cell volume : (A**3) = 765.457534 766.694948 ** Time : 0.68000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357738 1.355752 Potential energy (eV) = -1541.314649 -1541.053026 Total energy (eV) = -1539.956912 -1539.697275 Temperature (K) = 300.111892 299.672913 Pressure (GPa) = 0.265504 -0.234910 Cell parameter : a (A) = 9.182744 9.187094 Cell parameter : b (A) = 9.179262 9.180773 Cell parameter : c (A) = 9.181472 9.190237 Cell angle : alpha (o) = 94.753483 94.764099 Cell angle : beta (o) = 94.731930 94.762584 Cell angle : gamma (o) = 94.737304 94.725521 Cell volume : (A**3) = 765.501096 766.686169 ** Time : 0.68500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355652 1.355751 Potential energy (eV) = -1541.320691 -1541.054980 Total energy (eV) = -1539.965039 -1539.699229 Temperature (K) = 299.650919 299.672753 Pressure (GPa) = 0.314408 -0.230885 Cell parameter : a (A) = 9.182962 9.187064 Cell parameter : b (A) = 9.179176 9.180761 Cell parameter : c (A) = 9.181902 9.190177 Cell angle : alpha (o) = 94.751944 94.764010 Cell angle : beta (o) = 94.732223 94.762363 Cell angle : gamma (o) = 94.735741 94.725595 Cell volume : (A**3) = 765.551492 766.677887 ** Time : 0.69000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350134 1.355710 Potential energy (eV) = -1541.256479 -1541.056440 Total energy (eV) = -1539.906345 -1539.700730 Temperature (K) = 298.431175 299.663756 Pressure (GPa) = 0.378231 -0.226453 Cell parameter : a (A) = 9.183004 9.187034 Cell parameter : b (A) = 9.179329 9.180751 Cell parameter : c (A) = 9.182437 9.190120 Cell angle : alpha (o) = 94.752819 94.763929 Cell angle : beta (o) = 94.733023 94.762150 Cell angle : gamma (o) = 94.734020 94.725656 Cell volume : (A**3) = 765.612348 766.670166 ** Time : 0.69500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348735 1.355660 Potential energy (eV) = -1541.096440 -1541.056728 Total energy (eV) = -1539.747705 -1539.701068 Temperature (K) = 298.121865 299.652663 Pressure (GPa) = 0.392651 -0.221979 Cell parameter : a (A) = 9.182951 9.187005 Cell parameter : b (A) = 9.179801 9.180744 Cell parameter : c (A) = 9.182864 9.190068 Cell angle : alpha (o) = 94.754985 94.763865 Cell angle : beta (o) = 94.732369 94.761936 Cell angle : gamma (o) = 94.733431 94.725712 Cell volume : (A**3) = 765.681693 766.663054 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361623 1.355703 Potential energy (eV) = -1541.067979 -1541.056808 Total energy (eV) = -1539.706356 -1539.701106 Temperature (K) = 300.970662 299.662077 Pressure (GPa) = 0.299798 -0.218234 Cell parameter : a (A) = 9.182918 9.186976 Cell parameter : b (A) = 9.180392 9.180742 Cell parameter : c (A) = 9.183051 9.190018 Cell angle : alpha (o) = 94.756455 94.763812 Cell angle : beta (o) = 94.729441 94.761704 Cell angle : gamma (o) = 94.733633 94.725769 Cell volume : (A**3) = 765.745370 766.656499 ** Time : 0.70500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363136 1.355755 Potential energy (eV) = -1541.233515 -1541.058061 Total energy (eV) = -1539.870379 -1539.702306 Temperature (K) = 301.305083 299.673730 Pressure (GPa) = 0.148799 -0.215619 Cell parameter : a (A) = 9.182971 9.186947 Cell parameter : b (A) = 9.180805 9.180742 Cell parameter : c (A) = 9.183000 9.189968 Cell angle : alpha (o) = 94.755608 94.763754 Cell angle : beta (o) = 94.725024 94.761443 Cell angle : gamma (o) = 94.733621 94.725824 Cell volume : (A**3) = 765.786380 766.650328 ** Time : 0.71000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348751 1.355706 Potential energy (eV) = -1541.226076 -1541.059245 Total energy (eV) = -1539.877325 -1539.703539 Temperature (K) = 298.125601 299.662828 Pressure (GPa) = 0.025267 -0.213918 Cell parameter : a (A) = 9.183086 9.186920 Cell parameter : b (A) = 9.180885 9.180743 Cell parameter : c (A) = 9.182884 9.189918 Cell angle : alpha (o) = 94.752713 94.763676 Cell angle : beta (o) = 94.721320 94.761161 Cell angle : gamma (o) = 94.732501 94.725872 Cell volume : (A**3) = 765.802459 766.644357 ** Time : 0.71500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344552 1.355628 Potential energy (eV) = -1541.002296 -1541.058846 Total energy (eV) = -1539.657744 -1539.703218 Temperature (K) = 297.197306 299.645586 Pressure (GPa) = -0.118351 -0.213251 Cell parameter : a (A) = 9.183177 9.186894 Cell parameter : b (A) = 9.180641 9.180742 Cell parameter : c (A) = 9.182869 9.189869 Cell angle : alpha (o) = 94.749571 94.763578 Cell angle : beta (o) = 94.720315 94.760875 Cell angle : gamma (o) = 94.730009 94.725900 Cell volume : (A**3) = 765.796543 766.638429 ** Time : 0.72000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351567 1.355600 Potential energy (eV) = -1540.841437 -1541.057337 Total energy (eV) = -1539.489871 -1539.701737 Temperature (K) = 298.747930 299.639353 Pressure (GPa) = -0.347238 -0.214192 Cell parameter : a (A) = 9.183109 9.186868 Cell parameter : b (A) = 9.180165 9.180738 Cell parameter : c (A) = 9.182925 9.189821 Cell angle : alpha (o) = 94.748272 94.763471 Cell angle : beta (o) = 94.722241 94.760607 Cell angle : gamma (o) = 94.727119 94.725909 Cell volume : (A**3) = 765.758459 766.632318 ** Time : 0.72500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350342 1.355564 Potential energy (eV) = -1540.755063 -1541.055252 Total energy (eV) = -1539.404720 -1539.699688 Temperature (K) = 298.477206 299.631338 Pressure (GPa) = -0.602816 -0.216895 Cell parameter : a (A) = 9.182768 9.186839 Cell parameter : b (A) = 9.179618 9.180731 Cell parameter : c (A) = 9.182863 9.189773 Cell angle : alpha (o) = 94.749656 94.763376 Cell angle : beta (o) = 94.724963 94.760361 Cell angle : gamma (o) = 94.725396 94.725905 Cell volume : (A**3) = 765.676399 766.625725 ** Time : 0.73000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347752 1.355510 Potential energy (eV) = -1540.595363 -1541.052102 Total energy (eV) = -1539.247611 -1539.696592 Temperature (K) = 297.904698 299.619511 Pressure (GPa) = -0.827952 -0.221116 Cell parameter : a (A) = 9.182136 9.186807 Cell parameter : b (A) = 9.179142 9.180720 Cell parameter : c (A) = 9.182528 9.189723 Cell angle : alpha (o) = 94.752745 94.763303 Cell angle : beta (o) = 94.725878 94.760125 Cell angle : gamma (o) = 94.725234 94.725901 Cell volume : (A**3) = 765.551394 766.618367 ** Time : 0.73500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360412 1.355543 Potential energy (eV) = -1540.536295 -1541.048593 Total energy (eV) = -1539.175883 -1539.693050 Temperature (K) = 300.703133 299.626883 Pressure (GPa) = -1.021118 -0.226605 Cell parameter : a (A) = 9.181274 9.186769 Cell parameter : b (A) = 9.178743 9.180706 Cell parameter : c (A) = 9.181876 9.189670 Cell angle : alpha (o) = 94.755964 94.763253 Cell angle : beta (o) = 94.724416 94.759882 Cell angle : gamma (o) = 94.725889 94.725901 Cell volume : (A**3) = 765.388906 766.610003 ** Time : 0.74000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367086 1.355621 Potential energy (eV) = -1540.729018 -1541.046434 Total energy (eV) = -1539.361932 -1539.690813 Temperature (K) = 302.178331 299.644122 Pressure (GPa) = -1.106678 -0.232607 Cell parameter : a (A) = 9.180283 9.186726 Cell parameter : b (A) = 9.178313 9.180690 Cell parameter : c (A) = 9.181028 9.189612 Cell angle : alpha (o) = 94.758162 94.763219 Cell angle : beta (o) = 94.722176 94.759627 Cell angle : gamma (o) = 94.726403 94.725904 Cell volume : (A**3) = 765.199149 766.600470 ** Time : 0.74500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358076 1.355638 Potential energy (eV) = -1540.857704 -1541.045167 Total energy (eV) = -1539.499628 -1539.689529 Temperature (K) = 300.186619 299.647763 Pressure (GPa) = -1.010446 -0.237885 Cell parameter : a (A) = 9.179309 9.186676 Cell parameter : b (A) = 9.177782 9.180671 Cell parameter : c (A) = 9.180228 9.189549 Cell angle : alpha (o) = 94.758515 94.763187 Cell angle : beta (o) = 94.720645 94.759366 Cell angle : gamma (o) = 94.726089 94.725905 Cell volume : (A**3) = 765.008885 766.589789 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359660 1.355665 Potential energy (eV) = -1540.886645 -1541.044110 Total energy (eV) = -1539.526985 -1539.688446 Temperature (K) = 300.536792 299.653690 Pressure (GPa) = -0.829249 -0.241878 Cell parameter : a (A) = 9.178509 9.186621 Cell parameter : b (A) = 9.177154 9.180647 Cell parameter : c (A) = 9.179640 9.189483 Cell angle : alpha (o) = 94.756874 94.763145 Cell angle : beta (o) = 94.719862 94.759102 Cell angle : gamma (o) = 94.725209 94.725901 Cell volume : (A**3) = 764.844897 766.578156 ** Time : 0.75500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362836 1.355712 Potential energy (eV) = -1541.010397 -1541.043887 Total energy (eV) = -1539.647561 -1539.688175 Temperature (K) = 301.238857 299.664188 Pressure (GPa) = -0.699966 -0.244954 Cell parameter : a (A) = 9.177950 9.186564 Cell parameter : b (A) = 9.176437 9.180619 Cell parameter : c (A) = 9.179248 9.189415 Cell angle : alpha (o) = 94.754510 94.763088 Cell angle : beta (o) = 94.719377 94.758839 Cell angle : gamma (o) = 94.724804 94.725893 Cell volume : (A**3) = 764.709839 766.565783 ** Time : 0.76000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356057 1.355714 Potential energy (eV) = -1541.076472 -1541.044102 Total energy (eV) = -1539.720415 -1539.688387 Temperature (K) = 299.740454 299.664690 Pressure (GPa) = -0.615056 -0.247426 Cell parameter : a (A) = 9.177607 9.186505 Cell parameter : b (A) = 9.175680 9.180587 Cell parameter : c (A) = 9.178942 9.189346 Cell angle : alpha (o) = 94.753361 94.763024 Cell angle : beta (o) = 94.719436 94.758580 Cell angle : gamma (o) = 94.725355 94.725890 Cell volume : (A**3) = 764.593375 766.552807 ** Time : 0.76500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355399 1.355712 Potential energy (eV) = -1541.052018 -1541.044153 Total energy (eV) = -1539.696619 -1539.688441 Temperature (K) = 299.595025 299.664234 Pressure (GPa) = -0.569663 -0.249565 Cell parameter : a (A) = 9.177403 9.186446 Cell parameter : b (A) = 9.174966 9.180550 Cell parameter : c (A) = 9.178654 9.189276 Cell angle : alpha (o) = 94.754291 94.762967 Cell angle : beta (o) = 94.720860 94.758333 Cell angle : gamma (o) = 94.725807 94.725889 Cell volume : (A**3) = 764.489490 766.539321 ** Time : 0.77000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353911 1.355701 Potential energy (eV) = -1541.035216 -1541.044095 Total energy (eV) = -1539.681304 -1539.688395 Temperature (K) = 299.266179 299.661650 Pressure (GPa) = -0.592437 -0.251825 Cell parameter : a (A) = 9.177174 9.186385 Cell parameter : b (A) = 9.174285 9.180509 Cell parameter : c (A) = 9.178406 9.189205 Cell angle : alpha (o) = 94.756779 94.762927 Cell angle : beta (o) = 94.724006 94.758111 Cell angle : gamma (o) = 94.724536 94.725881 Cell volume : (A**3) = 764.387756 766.525350 ** Time : 0.77500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345941 1.355638 Potential energy (eV) = -1540.905097 -1541.043198 Total energy (eV) = -1539.559156 -1539.687561 Temperature (K) = 297.504496 299.647733 Pressure (GPa) = -0.566082 -0.253886 Cell parameter : a (A) = 9.176796 9.186323 Cell parameter : b (A) = 9.173588 9.180465 Cell parameter : c (A) = 9.178281 9.189135 Cell angle : alpha (o) = 94.759593 94.762905 Cell angle : beta (o) = 94.728075 94.757917 Cell angle : gamma (o) = 94.721179 94.725850 Cell volume : (A**3) = 764.283476 766.510886 ** Time : 0.78000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349432 1.355598 Potential energy (eV) = -1540.704354 -1541.041026 Total energy (eV) = -1539.354923 -1539.685429 Temperature (K) = 298.275995 299.638939 Pressure (GPa) = -0.393603 -0.254811 Cell parameter : a (A) = 9.176376 9.186260 Cell parameter : b (A) = 9.172945 9.180417 Cell parameter : c (A) = 9.178309 9.189066 Cell angle : alpha (o) = 94.761386 94.762895 Cell angle : beta (o) = 94.731494 94.757747 Cell angle : gamma (o) = 94.717322 94.725796 Cell volume : (A**3) = 764.195576 766.496044 ** Time : 0.78500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364042 1.355652 Potential energy (eV) = -1540.723862 -1541.039006 Total energy (eV) = -1539.359820 -1539.683355 Temperature (K) = 301.505389 299.650828 Pressure (GPa) = -0.183176 -0.254372 Cell parameter : a (A) = 9.176120 9.186195 Cell parameter : b (A) = 9.172490 9.180366 Cell parameter : c (A) = 9.178389 9.188998 Cell angle : alpha (o) = 94.761411 94.762886 Cell angle : beta (o) = 94.732988 94.757590 Cell angle : gamma (o) = 94.715377 94.725729 Cell volume : (A**3) = 764.143534 766.481060 ** Time : 0.79000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363053 1.355699 Potential energy (eV) = -1540.905556 -1541.038162 Total energy (eV) = -1539.542503 -1539.682463 Temperature (K) = 301.286718 299.661181 Pressure (GPa) = -0.018666 -0.252887 Cell parameter : a (A) = 9.176086 9.186131 Cell parameter : b (A) = 9.172235 9.180315 Cell parameter : c (A) = 9.178451 9.188931 Cell angle : alpha (o) = 94.760574 94.762871 Cell angle : beta (o) = 94.732956 94.757434 Cell angle : gamma (o) = 94.716308 94.725670 Cell volume : (A**3) = 764.124518 766.466145 ** Time : 0.79500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356649 1.355705 Potential energy (eV) = -1540.957244 -1541.037653 Total energy (eV) = -1539.600595 -1539.681948 Temperature (K) = 299.871289 299.662503 Pressure (GPa) = 0.181921 -0.250148 Cell parameter : a (A) = 9.176256 9.186069 Cell parameter : b (A) = 9.172121 9.180263 Cell parameter : c (A) = 9.178576 9.188866 Cell angle : alpha (o) = 94.760673 94.762858 Cell angle : beta (o) = 94.733097 94.757281 Cell angle : gamma (o) = 94.718996 94.725628 Cell volume : (A**3) = 764.136154 766.451491 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364528 1.355760 Potential energy (eV) = -1541.031725 -1541.037616 Total energy (eV) = -1539.667197 -1539.681856 Temperature (K) = 301.612863 299.674693 Pressure (GPa) = 0.397189 -0.246086 Cell parameter : a (A) = 9.176670 9.186010 Cell parameter : b (A) = 9.172150 9.180212 Cell parameter : c (A) = 9.178824 9.188803 Cell angle : alpha (o) = 94.762412 94.762855 Cell angle : beta (o) = 94.734491 94.757138 Cell angle : gamma (o) = 94.722034 94.725605 Cell volume : (A**3) = 764.186231 766.437333 ** Time : 0.80500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369090 1.355842 Potential energy (eV) = -1541.265925 -1541.039034 Total energy (eV) = -1539.896835 -1539.683191 Temperature (K) = 302.621232 299.692994 Pressure (GPa) = 0.474451 -0.241585 Cell parameter : a (A) = 9.177255 9.185956 Cell parameter : b (A) = 9.172305 9.180163 Cell parameter : c (A) = 9.179149 9.188743 Cell angle : alpha (o) = 94.765159 94.762869 Cell angle : beta (o) = 94.737082 94.757014 Cell angle : gamma (o) = 94.724832 94.725600 Cell volume : (A**3) = 764.264944 766.423840 ** Time : 0.81000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363909 1.355892 Potential energy (eV) = -1541.480632 -1541.041760 Total energy (eV) = -1540.116724 -1539.685867 Temperature (K) = 301.475922 299.704000 Pressure (GPa) = 0.432028 -0.237402 Cell parameter : a (A) = 9.177784 9.185905 Cell parameter : b (A) = 9.172510 9.180116 Cell parameter : c (A) = 9.179521 9.188686 Cell angle : alpha (o) = 94.768262 94.762902 Cell angle : beta (o) = 94.740435 94.756911 Cell angle : gamma (o) = 94.727588 94.725613 Cell volume : (A**3) = 764.345845 766.411013 ** Time : 0.81500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357035 1.355899 Potential energy (eV) = -1541.557674 -1541.044925 Total energy (eV) = -1540.200639 -1539.689026 Temperature (K) = 299.956610 299.705550 Pressure (GPa) = 0.408084 -0.233419 Cell parameter : a (A) = 9.178129 9.185858 Cell parameter : b (A) = 9.172781 9.180071 Cell parameter : c (A) = 9.179927 9.188632 Cell angle : alpha (o) = 94.771294 94.762954 Cell angle : beta (o) = 94.743858 94.756831 Cell angle : gamma (o) = 94.730734 94.725644 Cell volume : (A**3) = 764.419323 766.398794 ** Time : 0.82000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354735 1.355892 Potential energy (eV) = -1541.536957 -1541.047925 Total energy (eV) = -1540.182222 -1539.692033 Temperature (K) = 299.448167 299.703980 Pressure (GPa) = 0.398130 -0.229546 Cell parameter : a (A) = 9.178379 9.185812 Cell parameter : b (A) = 9.173189 9.180029 Cell parameter : c (A) = 9.180245 9.188581 Cell angle : alpha (o) = 94.773272 94.763017 Cell angle : beta (o) = 94.745989 94.756765 Cell angle : gamma (o) = 94.734323 94.725697 Cell volume : (A**3) = 764.491197 766.387162 ** Time : 0.82500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355643 1.355891 Potential energy (eV) = -1541.512636 -1541.050741 Total energy (eV) = -1540.156994 -1539.694851 Temperature (K) = 299.648841 299.703646 Pressure (GPa) = 0.284112 -0.226415 Cell parameter : a (A) = 9.178651 9.185769 Cell parameter : b (A) = 9.173652 9.179990 Cell parameter : c (A) = 9.180309 9.188531 Cell angle : alpha (o) = 94.773137 94.763078 Cell angle : beta (o) = 94.745547 94.756697 Cell angle : gamma (o) = 94.737742 94.725770 Cell volume : (A**3) = 764.554345 766.376054 ** Time : 0.83000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354078 1.355880 Potential energy (eV) = -1541.485200 -1541.053359 Total energy (eV) = -1540.131122 -1539.697479 Temperature (K) = 299.303066 299.701233 Pressure (GPa) = 0.087650 -0.224512 Cell parameter : a (A) = 9.178934 9.185728 Cell parameter : b (A) = 9.173956 9.179954 Cell parameter : c (A) = 9.180104 9.188480 Cell angle : alpha (o) = 94.771083 94.763126 Cell angle : beta (o) = 94.742890 94.756614 Cell angle : gamma (o) = 94.740120 94.725856 Cell volume : (A**3) = 764.588981 766.365289 ** Time : 0.83500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350864 1.355850 Potential energy (eV) = -1541.407756 -1541.055481 Total energy (eV) = -1540.056893 -1539.699631 Temperature (K) = 298.592538 299.694594 Pressure (GPa) = -0.046624 -0.223446 Cell parameter : a (A) = 9.179165 9.185688 Cell parameter : b (A) = 9.173996 9.179918 Cell parameter : c (A) = 9.179806 9.188428 Cell angle : alpha (o) = 94.768531 94.763159 Cell angle : beta (o) = 94.740070 94.756515 Cell angle : gamma (o) = 94.741045 94.725947 Cell volume : (A**3) = 764.592200 766.354672 ** Time : 0.84000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347678 1.355801 Potential energy (eV) = -1541.258459 -1541.056689 Total energy (eV) = -1539.910781 -1539.700888 Temperature (K) = 297.888379 299.683843 Pressure (GPa) = -0.101097 -0.222722 Cell parameter : a (A) = 9.179310 9.185650 Cell parameter : b (A) = 9.173845 9.179882 Cell parameter : c (A) = 9.179617 9.188376 Cell angle : alpha (o) = 94.766996 94.763182 Cell angle : beta (o) = 94.739024 94.756411 Cell angle : gamma (o) = 94.740935 94.726037 Cell volume : (A**3) = 764.579213 766.344103 ** Time : 0.84500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353322 1.355786 Potential energy (eV) = -1541.125811 -1541.057098 Total energy (eV) = -1539.772489 -1539.701312 Temperature (K) = 299.135813 299.680600 Pressure (GPa) = -0.178457 -0.222467 Cell parameter : a (A) = 9.179316 9.185613 Cell parameter : b (A) = 9.173631 9.179845 Cell parameter : c (A) = 9.179565 9.188324 Cell angle : alpha (o) = 94.767381 94.763206 Cell angle : beta (o) = 94.739800 94.756313 Cell angle : gamma (o) = 94.741011 94.726125 Cell volume : (A**3) = 764.556043 766.333523 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356286 1.355789 Potential energy (eV) = -1541.121313 -1541.057476 Total energy (eV) = -1539.765027 -1539.701686 Temperature (K) = 299.791135 299.681250 Pressure (GPa) = -0.260630 -0.222702 Cell parameter : a (A) = 9.179118 9.185575 Cell parameter : b (A) = 9.173518 9.179808 Cell parameter : c (A) = 9.179482 9.188272 Cell angle : alpha (o) = 94.769646 94.763244 Cell angle : beta (o) = 94.740589 94.756220 Cell angle : gamma (o) = 94.742971 94.726224 Cell volume : (A**3) = 764.517027 766.322838 ** Time : 0.85500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348900 1.355749 Potential energy (eV) = -1541.042763 -1541.057390 Total energy (eV) = -1539.693864 -1539.701641 Temperature (K) = 298.158340 299.672344 Pressure (GPa) = -0.214767 -0.222669 Cell parameter : a (A) = 9.178800 9.185535 Cell parameter : b (A) = 9.173692 9.179772 Cell parameter : c (A) = 9.179189 9.188219 Cell angle : alpha (o) = 94.772676 94.763299 Cell angle : beta (o) = 94.739574 94.756123 Cell angle : gamma (o) = 94.747743 94.726350 Cell volume : (A**3) = 764.472463 766.312017 ** Time : 0.86000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354754 1.355743 Potential energy (eV) = -1540.925165 -1541.056621 Total energy (eV) = -1539.570410 -1539.700878 Temperature (K) = 299.452515 299.671066 Pressure (GPa) = -0.090115 -0.221906 Cell parameter : a (A) = 9.178594 9.185495 Cell parameter : b (A) = 9.174179 9.179740 Cell parameter : c (A) = 9.178663 9.188163 Cell angle : alpha (o) = 94.774954 94.763367 Cell angle : beta (o) = 94.736498 94.756009 Cell angle : gamma (o) = 94.754416 94.726513 Cell volume : (A**3) = 764.444783 766.301161 ** Time : 0.86500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367765 1.355813 Potential energy (eV) = -1541.043796 -1541.056547 Total energy (eV) = -1539.676031 -1539.700734 Temperature (K) = 302.328332 299.686426 Pressure (GPa) = -0.062535 -0.220988 Cell parameter : a (A) = 9.178606 9.185455 Cell parameter : b (A) = 9.174725 9.179711 Cell parameter : c (A) = 9.178007 9.188104 Cell angle : alpha (o) = 94.775666 94.763438 Cell angle : beta (o) = 94.732787 94.755874 Cell angle : gamma (o) = 94.760509 94.726710 Cell volume : (A**3) = 764.432965 766.290362 ** Time : 0.87000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362656 1.355852 Potential energy (eV) = -1541.259670 -1541.057714 Total energy (eV) = -1539.897013 -1539.701862 Temperature (K) = 301.199106 299.695120 Pressure (GPa) = -0.079028 -0.220176 Cell parameter : a (A) = 9.178727 9.185416 Cell parameter : b (A) = 9.175072 9.179684 Cell parameter : c (A) = 9.177385 9.188043 Cell angle : alpha (o) = 94.775024 94.763505 Cell angle : beta (o) = 94.730135 94.755726 Cell angle : gamma (o) = 94.764107 94.726925 Cell volume : (A**3) = 764.419782 766.279612 ** Time : 0.87500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348525 1.355810 Potential energy (eV) = -1541.227357 -1541.058684 Total energy (eV) = -1539.878832 -1539.702873 Temperature (K) = 298.075530 299.685865 Pressure (GPa) = 0.018312 -0.218816 Cell parameter : a (A) = 9.178830 9.185379 Cell parameter : b (A) = 9.175234 9.179659 Cell parameter : c (A) = 9.177007 9.187980 Cell angle : alpha (o) = 94.773751 94.763563 Cell angle : beta (o) = 94.729208 94.755575 Cell angle : gamma (o) = 94.765189 94.727143 Cell volume : (A**3) = 764.411628 766.268938 ** Time : 0.88000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353446 1.355797 Potential energy (eV) = -1541.085210 -1541.058834 Total energy (eV) = -1539.731764 -1539.703037 Temperature (K) = 299.163316 299.682896 Pressure (GPa) = 0.187808 -0.216501 Cell parameter : a (A) = 9.178854 9.185341 Cell parameter : b (A) = 9.175371 9.179634 Cell parameter : c (A) = 9.177032 9.187917 Cell angle : alpha (o) = 94.772838 94.763616 Cell angle : beta (o) = 94.729809 94.755429 Cell angle : gamma (o) = 94.764533 94.727356 Cell volume : (A**3) = 764.428341 766.258480 ** Time : 0.88500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360562 1.355824 Potential energy (eV) = -1541.130032 -1541.059237 Total energy (eV) = -1539.769470 -1539.703413 Temperature (K) = 300.736253 299.688847 Pressure (GPa) = 0.310167 -0.213513 Cell parameter : a (A) = 9.178781 9.185304 Cell parameter : b (A) = 9.175614 9.179612 Cell parameter : c (A) = 9.177391 9.187858 Cell angle : alpha (o) = 94.773429 94.763672 Cell angle : beta (o) = 94.731100 94.755291 Cell angle : gamma (o) = 94.762990 94.727557 Cell volume : (A**3) = 764.472117 766.248387 ** Time : 0.89000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353323 1.355810 Potential energy (eV) = -1541.147683 -1541.059733 Total energy (eV) = -1539.794361 -1539.703924 Temperature (K) = 299.136042 299.685741 Pressure (GPa) = 0.387437 -0.210120 Cell parameter : a (A) = 9.178703 9.185267 Cell parameter : b (A) = 9.176043 9.179592 Cell parameter : c (A) = 9.177809 9.187802 Cell angle : alpha (o) = 94.776166 94.763742 Cell angle : beta (o) = 94.732009 94.755160 Cell angle : gamma (o) = 94.761556 94.727748 Cell volume : (A**3) = 764.533452 766.238753 ** Time : 0.89500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351917 1.355788 Potential energy (eV) = -1541.058240 -1541.059725 Total energy (eV) = -1539.706322 -1539.703937 Temperature (K) = 298.825414 299.680935 Pressure (GPa) = 0.397871 -0.206704 Cell parameter : a (A) = 9.178745 9.185231 Cell parameter : b (A) = 9.176666 9.179575 Cell parameter : c (A) = 9.178038 9.187747 Cell angle : alpha (o) = 94.780048 94.763833 Cell angle : beta (o) = 94.731832 94.755030 Cell angle : gamma (o) = 94.760863 94.727933 Cell volume : (A**3) = 764.604205 766.229621 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351727 1.355765 Potential energy (eV) = -1540.978436 -1541.059273 Total energy (eV) = -1539.626708 -1539.703508 Temperature (K) = 298.783430 299.675949 Pressure (GPa) = 0.291307 -0.203920 Cell parameter : a (A) = 9.178883 9.185196 Cell parameter : b (A) = 9.177330 9.179563 Cell parameter : c (A) = 9.178007 9.187693 Cell angle : alpha (o) = 94.782668 94.763937 Cell angle : beta (o) = 94.730520 94.754894 Cell angle : gamma (o) = 94.760395 94.728113 Cell volume : (A**3) = 764.667392 766.220942 ** Time : 0.90500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348535 1.355725 Potential energy (eV) = -1540.850105 -1541.058118 Total energy (eV) = -1539.501570 -1539.702392 Temperature (K) = 298.077686 299.667119 Pressure (GPa) = 0.150069 -0.201954 Cell parameter : a (A) = 9.178992 9.185161 Cell parameter : b (A) = 9.177829 9.179553 Cell parameter : c (A) = 9.177830 9.187638 Cell angle : alpha (o) = 94.782227 94.764038 Cell angle : beta (o) = 94.728801 94.754750 Cell angle : gamma (o) = 94.759352 94.728286 Cell volume : (A**3) = 764.707164 766.212579 ** Time : 0.91000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350903 1.355699 Potential energy (eV) = -1540.709098 -1541.056200 Total energy (eV) = -1539.358195 -1539.700501 Temperature (K) = 298.601193 299.661262 Pressure (GPa) = 0.054531 -0.200540 Cell parameter : a (A) = 9.178999 9.185128 Cell parameter : b (A) = 9.178106 9.179545 Cell parameter : c (A) = 9.177680 9.187584 Cell angle : alpha (o) = 94.779197 94.764122 Cell angle : beta (o) = 94.727508 94.754600 Cell angle : gamma (o) = 94.757801 94.728448 Cell volume : (A**3) = 764.725498 766.204408 ** Time : 0.91500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356360 1.355703 Potential energy (eV) = -1540.660037 -1541.054035 Total energy (eV) = -1539.303677 -1539.698333 Temperature (K) = 299.807337 299.662060 Pressure (GPa) = -0.049940 -0.199716 Cell parameter : a (A) = 9.178887 9.185093 Cell parameter : b (A) = 9.178209 9.179538 Cell parameter : c (A) = 9.177625 9.187529 Cell angle : alpha (o) = 94.775802 94.764186 Cell angle : beta (o) = 94.726770 94.754448 Cell angle : gamma (o) = 94.755810 94.728598 Cell volume : (A**3) = 764.727640 766.196338 ** Time : 0.92000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357173 1.355710 Potential energy (eV) = -1540.682894 -1541.052018 Total energy (eV) = -1539.325720 -1539.696308 Temperature (K) = 299.987176 299.663827 Pressure (GPa) = -0.216592 -0.199813 Cell parameter : a (A) = 9.178668 9.185058 Cell parameter : b (A) = 9.178164 9.179530 Cell parameter : c (A) = 9.177569 9.187475 Cell angle : alpha (o) = 94.774424 94.764241 Cell angle : beta (o) = 94.726225 94.754294 Cell angle : gamma (o) = 94.753462 94.728733 Cell volume : (A**3) = 764.706278 766.188240 ** Time : 0.92500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354330 1.355703 Potential energy (eV) = -1540.670092 -1541.049954 Total energy (eV) = -1539.315762 -1539.694251 Temperature (K) = 299.358780 299.662178 Pressure (GPa) = -0.386738 -0.200837 Cell parameter : a (A) = 9.178425 9.185023 Cell parameter : b (A) = 9.177992 9.179522 Cell parameter : c (A) = 9.177357 9.187420 Cell angle : alpha (o) = 94.776271 94.764306 Cell angle : beta (o) = 94.725931 94.754141 Cell angle : gamma (o) = 94.751823 94.728858 Cell volume : (A**3) = 764.654024 766.179947 ** Time : 0.93000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354257 1.355695 Potential energy (eV) = -1540.630132 -1541.047697 Total energy (eV) = -1539.275875 -1539.692001 Temperature (K) = 299.342574 299.660460 Pressure (GPa) = -0.510377 -0.202522 Cell parameter : a (A) = 9.178227 9.184986 Cell parameter : b (A) = 9.177731 9.179513 Cell parameter : c (A) = 9.176935 9.187364 Cell angle : alpha (o) = 94.780615 94.764394 Cell angle : beta (o) = 94.726454 94.753992 Cell angle : gamma (o) = 94.751393 94.728979 Cell volume : (A**3) = 764.575248 766.171320 ** Time : 0.93500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350005 1.355665 Potential energy (eV) = -1540.557362 -1541.045075 Total energy (eV) = -1539.207357 -1539.689410 Temperature (K) = 298.402752 299.653734 Pressure (GPa) = -0.575268 -0.204541 Cell parameter : a (A) = 9.177983 9.184949 Cell parameter : b (A) = 9.177404 9.179501 Cell parameter : c (A) = 9.176423 9.187306 Cell angle : alpha (o) = 94.785036 94.764504 Cell angle : beta (o) = 94.728086 94.753854 Cell angle : gamma (o) = 94.750304 94.729093 Cell volume : (A**3) = 764.478970 766.162270 ** Time : 0.94000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351713 1.355644 Potential energy (eV) = -1540.419964 -1541.041750 Total energy (eV) = -1539.068252 -1539.686106 Temperature (K) = 298.780193 299.649088 Pressure (GPa) = -0.542784 -0.206367 Cell parameter : a (A) = 9.177546 9.184909 Cell parameter : b (A) = 9.177052 9.179488 Cell parameter : c (A) = 9.176021 9.187246 Cell angle : alpha (o) = 94.787250 94.764625 Cell angle : beta (o) = 94.730514 94.753730 Cell angle : gamma (o) = 94.746680 94.729186 Cell volume : (A**3) = 764.378477 766.152781 ** Time : 0.94500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.370490 1.355722 Potential energy (eV) = -1540.519153 -1541.038984 Total energy (eV) = -1539.148663 -1539.683262 Temperature (K) = 302.930580 299.666450 Pressure (GPa) = -0.425917 -0.207552 Cell parameter : a (A) = 9.176941 9.184867 Cell parameter : b (A) = 9.176765 9.179474 Cell parameter : c (A) = 9.175838 9.187185 Cell angle : alpha (o) = 94.787100 94.764744 Cell angle : beta (o) = 94.733199 94.753621 Cell angle : gamma (o) = 94.742108 94.729255 Cell volume : (A**3) = 764.291430 766.142933 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373634 1.355817 Potential energy (eV) = -1540.885072 -1541.038174 Total energy (eV) = -1539.511438 -1539.682358 Temperature (K) = 303.625567 299.687287 Pressure (GPa) = -0.304213 -0.208078 Cell parameter : a (A) = 9.176369 9.184822 Cell parameter : b (A) = 9.176569 9.179459 Cell parameter : c (A) = 9.175815 9.187125 Cell angle : alpha (o) = 94.786545 94.764859 Cell angle : beta (o) = 94.735732 94.753527 Cell angle : gamma (o) = 94.739556 94.729309 Cell volume : (A**3) = 764.226240 766.132845 ** Time : 0.95500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361393 1.355846 Potential energy (eV) = -1541.112038 -1541.038561 Total energy (eV) = -1539.750646 -1539.682715 Temperature (K) = 300.919823 299.693741 Pressure (GPa) = -0.179503 -0.207940 Cell parameter : a (A) = 9.176007 9.184776 Cell parameter : b (A) = 9.176407 9.179443 Cell parameter : c (A) = 9.175842 9.187066 Cell angle : alpha (o) = 94.787141 94.764976 Cell angle : beta (o) = 94.737845 94.753445 Cell angle : gamma (o) = 94.739136 94.729360 Cell volume : (A**3) = 764.182112 766.122632 ** Time : 0.96000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355293 1.355843 Potential energy (eV) = -1541.130332 -1541.039039 Total energy (eV) = -1539.775039 -1539.683196 Temperature (K) = 299.571523 299.693104 Pressure (GPa) = -0.008880 -0.206909 Cell parameter : a (A) = 9.175913 9.184730 Cell parameter : b (A) = 9.176279 9.179426 Cell parameter : c (A) = 9.175881 9.187008 Cell angle : alpha (o) = 94.788516 94.765098 Cell angle : beta (o) = 94.739394 94.753372 Cell angle : gamma (o) = 94.739274 94.729412 Cell volume : (A**3) = 764.163199 766.112426 ** Time : 0.96500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358659 1.355858 Potential energy (eV) = -1541.136409 -1541.039544 Total energy (eV) = -1539.777749 -1539.683686 Temperature (K) = 300.315651 299.696330 Pressure (GPa) = 0.195851 -0.204818 Cell parameter : a (A) = 9.176045 9.184685 Cell parameter : b (A) = 9.176263 9.179410 Cell parameter : c (A) = 9.175965 9.186951 Cell angle : alpha (o) = 94.789266 94.765223 Cell angle : beta (o) = 94.740615 94.753305 Cell angle : gamma (o) = 94.738900 94.729461 Cell volume : (A**3) = 764.177837 766.102403 ** Time : 0.97000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360054 1.355879 Potential energy (eV) = -1541.207455 -1541.040409 Total energy (eV) = -1539.847401 -1539.684530 Temperature (K) = 300.623893 299.701111 Pressure (GPa) = 0.370446 -0.201840 Cell parameter : a (A) = 9.176283 9.184642 Cell parameter : b (A) = 9.176424 9.179394 Cell parameter : c (A) = 9.176140 9.186895 Cell angle : alpha (o) = 94.788218 94.765342 Cell angle : beta (o) = 94.742008 94.753247 Cell angle : gamma (o) = 94.737521 94.729503 Cell volume : (A**3) = 764.226958 766.092735 ** Time : 0.97500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358927 1.355895 Potential energy (eV) = -1541.267799 -1541.041575 Total energy (eV) = -1539.908873 -1539.685680 Temperature (K) = 300.374693 299.704565 Pressure (GPa) = 0.505049 -0.198195 Cell parameter : a (A) = 9.176514 9.184600 Cell parameter : b (A) = 9.176781 9.179381 Cell parameter : c (A) = 9.176414 9.186841 Cell angle : alpha (o) = 94.785306 94.765444 Cell angle : beta (o) = 94.743683 94.753198 Cell angle : gamma (o) = 94.735068 94.729531 Cell volume : (A**3) = 764.303230 766.083558 ** Time : 0.98000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357789 1.355904 Potential energy (eV) = -1541.310137 -1541.042945 Total energy (eV) = -1539.952349 -1539.687041 Temperature (K) = 300.123182 299.706701 Pressure (GPa) = 0.630821 -0.193939 Cell parameter : a (A) = 9.176737 9.184560 Cell parameter : b (A) = 9.177337 9.179370 Cell parameter : c (A) = 9.176758 9.186790 Cell angle : alpha (o) = 94.781846 94.765528 Cell angle : beta (o) = 94.745170 94.753157 Cell angle : gamma (o) = 94.732422 94.729546 Cell volume : (A**3) = 764.402402 766.074981 ** Time : 0.98500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358266 1.355916 Potential energy (eV) = -1541.332084 -1541.044413 Total energy (eV) = -1539.973818 -1539.688497 Temperature (K) = 300.228777 299.709351 Pressure (GPa) = 0.708801 -0.189327 Cell parameter : a (A) = 9.177060 9.184522 Cell parameter : b (A) = 9.178014 9.179364 Cell parameter : c (A) = 9.177130 9.186741 Cell angle : alpha (o) = 94.779385 94.765598 Cell angle : beta (o) = 94.745907 94.753120 Cell angle : gamma (o) = 94.730530 94.729551 Cell volume : (A**3) = 764.521190 766.067094 ** Time : 0.99000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362769 1.355951 Potential energy (eV) = -1541.420870 -1541.046314 Total energy (eV) = -1540.058101 -1539.690363 Temperature (K) = 301.224019 299.717001 Pressure (GPa) = 0.672779 -0.184942 Cell parameter : a (A) = 9.177533 9.184487 Cell parameter : b (A) = 9.178608 9.179360 Cell parameter : c (A) = 9.177510 9.186694 Cell angle : alpha (o) = 94.778276 94.765662 Cell angle : beta (o) = 94.745941 94.753084 Cell angle : gamma (o) = 94.728895 94.729548 Cell volume : (A**3) = 764.645002 766.059912 ** Time : 0.99500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356984 1.355956 Potential energy (eV) = -1541.510833 -1541.048649 Total energy (eV) = -1540.153849 -1539.692692 Temperature (K) = 299.945228 299.718148 Pressure (GPa) = 0.588565 -0.181028 Cell parameter : a (A) = 9.178066 9.184454 Cell parameter : b (A) = 9.178973 9.179358 Cell parameter : c (A) = 9.177917 9.186650 Cell angle : alpha (o) = 94.777969 94.765724 Cell angle : beta (o) = 94.745978 94.753048 Cell angle : gamma (o) = 94.726666 94.729533 Cell volume : (A**3) = 764.756729 766.053363 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348891 1.355921 Potential energy (eV) = -1541.422658 -1541.050519 Total energy (eV) = -1540.073767 -1539.694598 Temperature (K) = 298.156423 299.710339 Pressure (GPa) = 0.549830 -0.177351 Cell parameter : a (A) = 9.178563 9.184425 Cell parameter : b (A) = 9.179188 9.179357 Cell parameter : c (A) = 9.178378 9.186609 Cell angle : alpha (o) = 94.777748 94.765784 Cell angle : beta (o) = 94.746328 94.753015 Cell angle : gamma (o) = 94.724462 94.729508 Cell volume : (A**3) = 764.856972 766.047381 Average number of iterations to optimise shell positions : 8.30 Molecular dynamics production : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.284651 1.284651 Potential energy (eV) = -1541.321433 -1541.321433 Total energy (eV) = -1540.036782 -1540.036782 Temperature (K) = 283.956968 283.956968 Pressure (GPa) = 0.439436 0.439436 Cell parameter : a (A) = 9.180121 9.180121 Cell parameter : b (A) = 9.179983 9.179983 Cell parameter : c (A) = 9.180149 9.180149 Cell angle : alpha (o) = 94.775057 94.775057 Cell angle : beta (o) = 94.746782 94.746782 Cell angle : gamma (o) = 94.720487 94.720487 Cell volume : (A**3) = 765.208219 765.208219 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.403151 1.343901 Potential energy (eV) = -1541.377149 -1541.349291 Total energy (eV) = -1539.973998 -1540.005390 Temperature (K) = 310.150068 297.053518 Pressure (GPa) = 0.165253 0.302037 Cell parameter : a (A) = 9.184596 9.182359 Cell parameter : b (A) = 9.182779 9.181381 Cell parameter : c (A) = 9.185424 9.182786 Cell angle : alpha (o) = 94.761629 94.768343 Cell angle : beta (o) = 94.742549 94.744665 Cell angle : gamma (o) = 94.715187 94.717837 Cell volume : (A**3) = 766.282508 765.745363 ** Time : 0.01500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.405180 1.364327 Potential energy (eV) = -1541.349463 -1541.349348 Total energy (eV) = -1539.944283 -1539.985021 Temperature (K) = 310.598492 301.568510 Pressure (GPa) = -0.140037 0.154321 Cell parameter : a (A) = 9.190198 9.184972 Cell parameter : b (A) = 9.187124 9.183295 Cell parameter : c (A) = 9.191221 9.185598 Cell angle : alpha (o) = 94.734862 94.757183 Cell angle : beta (o) = 94.722128 94.737153 Cell angle : gamma (o) = 94.720951 94.718875 Cell volume : (A**3) = 767.647448 766.379392 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237643 1.332656 Potential energy (eV) = -1541.183879 -1541.307981 Total energy (eV) = -1539.946236 -1539.975324 Temperature (K) = 273.566454 294.567996 Pressure (GPa) = -0.386892 0.018848 Cell parameter : a (A) = 9.195815 9.187682 Cell parameter : b (A) = 9.192067 9.185488 Cell parameter : c (A) = 9.193451 9.187561 Cell angle : alpha (o) = 94.700839 94.743097 Cell angle : beta (o) = 94.678741 94.722550 Cell angle : gamma (o) = 94.750287 94.726728 Cell volume : (A**3) = 768.774544 766.978180 ** Time : 0.02500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314611 1.329047 Potential energy (eV) = -1541.174719 -1541.281328 Total energy (eV) = -1539.860108 -1539.952281 Temperature (K) = 290.579187 293.770234 Pressure (GPa) = -0.555841 -0.096099 Cell parameter : a (A) = 9.201105 9.190367 Cell parameter : b (A) = 9.196050 9.187600 Cell parameter : c (A) = 9.189096 9.187868 Cell angle : alpha (o) = 94.669036 94.728285 Cell angle : beta (o) = 94.616557 94.701351 Cell angle : gamma (o) = 94.811552 94.743693 Cell volume : (A**3) = 769.223349 767.427214 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.525858 1.361849 Potential energy (eV) = -1541.256564 -1541.277201 Total energy (eV) = -1539.730707 -1539.915352 Temperature (K) = 337.272883 301.020675 Pressure (GPa) = -0.581860 -0.177113 Cell parameter : a (A) = 9.205134 9.192828 Cell parameter : b (A) = 9.196458 9.189077 Cell parameter : c (A) = 9.178385 9.186288 Cell angle : alpha (o) = 94.643598 94.714170 Cell angle : beta (o) = 94.549381 94.676023 Cell angle : gamma (o) = 94.897123 94.769264 Cell volume : (A**3) = 768.701028 767.639516 ** Time : 0.03500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.463122 1.376317 Potential energy (eV) = -1541.206060 -1541.267038 Total energy (eV) = -1539.742938 -1539.890721 Temperature (K) = 323.405897 304.218564 Pressure (GPa) = -0.414945 -0.211392 Cell parameter : a (A) = 9.206219 9.194741 Cell parameter : b (A) = 9.190535 9.189285 Cell parameter : c (A) = 9.165158 9.183269 Cell angle : alpha (o) = 94.621983 94.701001 Cell angle : beta (o) = 94.492043 94.649740 Cell angle : gamma (o) = 94.983999 94.799941 Cell volume : (A**3) = 767.172629 767.572818 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.311313 1.368191 Potential energy (eV) = -1541.160140 -1541.253676 Total energy (eV) = -1539.848827 -1539.885485 Temperature (K) = 289.850206 302.422519 Pressure (GPa) = -0.154138 -0.204778 Cell parameter : a (A) = 9.203382 9.195821 Cell parameter : b (A) = 9.177574 9.187821 Cell parameter : c (A) = 9.154191 9.179634 Cell angle : alpha (o) = 94.601674 94.688585 Cell angle : beta (o) = 94.448513 94.624587 Cell angle : gamma (o) = 95.051943 94.831441 Cell volume : (A**3) = 764.926133 767.241982 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.263193 1.356525 Potential energy (eV) = -1541.170465 -1541.244430 Total energy (eV) = -1539.907273 -1539.887906 Temperature (K) = 279.213814 299.843774 Pressure (GPa) = 0.050535 -0.177012 Cell parameter : a (A) = 9.197160 9.195970 Cell parameter : b (A) = 9.159661 9.184692 Cell parameter : c (A) = 9.147993 9.176119 Cell angle : alpha (o) = 94.586165 94.677205 Cell angle : beta (o) = 94.408229 94.600547 Cell angle : gamma (o) = 95.098261 94.861088 Cell volume : (A**3) = 762.405271 766.704570 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.252579 1.346130 Potential energy (eV) = -1541.126940 -1541.232681 Total energy (eV) = -1539.874361 -1539.886551 Temperature (K) = 276.867807 297.546178 Pressure (GPa) = 0.176847 -0.142137 Cell parameter : a (A) = 9.189023 9.195275 Cell parameter : b (A) = 9.140160 9.180239 Cell parameter : c (A) = 9.146094 9.173116 Cell angle : alpha (o) = 94.582058 94.667690 Cell angle : beta (o) = 94.356413 94.576134 Cell angle : gamma (o) = 95.133881 94.888367 Cell volume : (A**3) = 759.968823 766.030995 ** Time : 0.05500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.247415 1.337156 Potential energy (eV) = -1540.990978 -1541.210708 Total energy (eV) = -1539.743563 -1539.873552 Temperature (K) = 275.726402 295.562562 Pressure (GPa) = 0.290275 -0.103189 Cell parameter : a (A) = 9.180766 9.193956 Cell parameter : b (A) = 9.122297 9.174972 Cell parameter : c (A) = 9.146354 9.170683 Cell angle : alpha (o) = 94.590226 94.660648 Cell angle : beta (o) = 94.286950 94.549844 Cell angle : gamma (o) = 95.168777 94.913859 Cell volume : (A**3) = 757.846242 765.286927 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358129 1.338904 Potential energy (eV) = -1540.876910 -1541.182892 Total energy (eV) = -1539.518781 -1539.843988 Temperature (K) = 300.198436 295.948885 Pressure (GPa) = 0.382159 -0.062945 Cell parameter : a (A) = 9.174265 9.192315 Cell parameter : b (A) = 9.108635 9.169444 Cell parameter : c (A) = 9.146685 9.168683 Cell angle : alpha (o) = 94.602668 94.655816 Cell angle : beta (o) = 94.205951 94.521186 Cell angle : gamma (o) = 95.205364 94.938151 Cell volume : (A**3) = 756.229437 764.532136 ** Time : 0.06500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.598981 1.358910 Potential energy (eV) = -1540.889269 -1541.160305 Total energy (eV) = -1539.290288 -1539.801396 Temperature (K) = 353.435997 300.370970 Pressure (GPa) = 0.333483 -0.032526 Cell parameter : a (A) = 9.170792 9.190660 Cell parameter : b (A) = 9.100382 9.164131 Cell parameter : c (A) = 9.146353 9.166966 Cell angle : alpha (o) = 94.611736 94.652426 Cell angle : beta (o) = 94.126405 94.490819 Cell angle : gamma (o) = 95.245023 94.961756 Cell volume : (A**3) = 755.254136 763.818444 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.602459 1.376306 Potential energy (eV) = -1540.911329 -1541.142521 Total energy (eV) = -1539.308870 -1539.766215 Temperature (K) = 354.204638 304.216232 Pressure (GPa) = 0.098191 -0.023206 Cell parameter : a (A) = 9.169810 9.189170 Cell parameter : b (A) = 9.096710 9.159315 Cell parameter : c (A) = 9.145904 9.165461 Cell angle : alpha (o) = 94.622946 94.650320 Cell angle : beta (o) = 94.059333 94.459998 Cell angle : gamma (o) = 95.294116 94.985496 Cell volume : (A**3) = 754.825174 763.176067 ** Time : 0.07500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.268895 1.369145 Potential energy (eV) = -1540.823701 -1541.121267 Total energy (eV) = -1539.554807 -1539.752121 Temperature (K) = 280.474253 302.633434 Pressure (GPa) = -0.148465 -0.031564 Cell parameter : a (A) = 9.169041 9.187828 Cell parameter : b (A) = 9.095545 9.155064 Cell parameter : c (A) = 9.145572 9.164135 Cell angle : alpha (o) = 94.657395 94.650792 Cell angle : beta (o) = 94.006304 94.429752 Cell angle : gamma (o) = 95.361659 95.010574 Cell volume : (A**3) = 754.563587 762.601902 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.042401 1.348724 Potential energy (eV) = -1540.733728 -1541.097045 Total energy (eV) = -1539.691326 -1539.748322 Temperature (K) = 230.410538 298.119503 Pressure (GPa) = -0.218183 -0.043247 Cell parameter : a (A) = 9.166378 9.186488 Cell parameter : b (A) = 9.095379 9.151334 Cell parameter : c (A) = 9.144497 9.162908 Cell angle : alpha (o) = 94.737072 94.656184 Cell angle : beta (o) = 93.958086 94.400273 Cell angle : gamma (o) = 95.454190 95.038300 Cell volume : (A**3) = 754.073766 762.068893 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205361 1.340291 Potential energy (eV) = -1540.799085 -1541.079518 Total energy (eV) = -1539.593724 -1539.739228 Temperature (K) = 266.430833 296.255463 Pressure (GPa) = -0.091867 -0.046152 Cell parameter : a (A) = 9.161305 9.185006 Cell parameter : b (A) = 9.096234 9.148093 Cell parameter : c (A) = 9.141690 9.161660 Cell angle : alpha (o) = 94.865441 94.668493 Cell angle : beta (o) = 93.899765 94.370831 Cell angle : gamma (o) = 95.573282 95.069769 Cell volume : (A**3) = 753.238250 761.549444 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.560570 1.352528 Potential energy (eV) = -1540.885146 -1541.068720 Total energy (eV) = -1539.324577 -1539.716191 Temperature (K) = 344.945566 298.960469 Pressure (GPa) = 0.145103 -0.035583 Cell parameter : a (A) = 9.154553 9.183315 Cell parameter : b (A) = 9.099555 9.145396 Cell parameter : c (A) = 9.136992 9.160289 Cell angle : alpha (o) = 95.022987 94.688187 Cell angle : beta (o) = 93.818615 94.340152 Cell angle : gamma (o) = 95.712919 95.105500 Cell volume : (A**3) = 752.263152 761.033539 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.628676 1.367063 Potential energy (eV) = -1540.830866 -1541.056201 Total energy (eV) = -1539.202190 -1539.689139 Temperature (K) = 359.999713 302.173061 Pressure (GPa) = 0.285939 -0.018694 Cell parameter : a (A) = 9.147118 9.181409 Cell parameter : b (A) = 9.107341 9.143393 Cell parameter : c (A) = 9.131346 9.158766 Cell angle : alpha (o) = 95.184972 94.714334 Cell angle : beta (o) = 93.712046 94.307094 Cell angle : gamma (o) = 95.858074 95.145109 Cell volume : (A**3) = 751.522894 760.532979 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.437652 1.370592 Potential energy (eV) = -1540.780113 -1541.042397 Total energy (eV) = -1539.342460 -1539.671805 Temperature (K) = 317.776083 302.953212 Pressure (GPa) = 0.192407 -0.008146 Cell parameter : a (A) = 9.139234 9.179301 Cell parameter : b (A) = 9.120067 9.142227 Cell parameter : c (A) = 9.126353 9.157145 Cell angle : alpha (o) = 95.346620 94.745948 Cell angle : beta (o) = 93.590100 94.271244 Cell angle : gamma (o) = 95.985589 95.187133 Cell volume : (A**3) = 751.234416 760.068050 ** Time : 0.10500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.263178 1.365477 Potential energy (eV) = -1540.781865 -1541.029991 Total energy (eV) = -1539.518687 -1539.664513 Temperature (K) = 279.210715 301.822617 Pressure (GPa) = 0.051236 -0.005318 Cell parameter : a (A) = 9.130104 9.176958 Cell parameter : b (A) = 9.135746 9.141918 Cell parameter : c (A) = 9.123131 9.155526 Cell angle : alpha (o) = 95.520778 94.782845 Cell angle : beta (o) = 93.466859 94.232940 Cell angle : gamma (o) = 96.069464 95.229149 Cell volume : (A**3) = 751.266693 759.648938 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.168589 1.356528 Potential energy (eV) = -1540.746980 -1541.017126 Total energy (eV) = -1539.578391 -1539.660599 Temperature (K) = 258.302895 299.844448 Pressure (GPa) = 0.091581 -0.000913 Cell parameter : a (A) = 9.119423 9.174343 Cell parameter : b (A) = 9.152247 9.142388 Cell parameter : c (A) = 9.121537 9.153981 Cell angle : alpha (o) = 95.713249 94.825136 Cell angle : beta (o) = 93.351441 94.192872 Cell angle : gamma (o) = 96.094253 95.268472 Cell volume : (A**3) = 751.414382 759.274640 ** Time : 0.11500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.245499 1.351700 Potential energy (eV) = -1540.736339 -1541.004918 Total energy (eV) = -1539.490840 -1539.653218 Temperature (K) = 275.302835 298.777421 Pressure (GPa) = 0.259081 0.010392 Cell parameter : a (A) = 9.108882 9.171497 Cell parameter : b (A) = 9.169198 9.143553 Cell parameter : c (A) = 9.120884 9.152542 Cell angle : alpha (o) = 95.911125 94.872353 Cell angle : beta (o) = 93.245517 94.151683 Cell angle : gamma (o) = 96.065932 95.303144 Cell volume : (A**3) = 751.737002 758.946917 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.486413 1.357313 Potential energy (eV) = -1540.822789 -1540.997330 Total energy (eV) = -1539.336375 -1539.640016 Temperature (K) = 328.554165 300.018119 Pressure (GPa) = 0.372719 0.025479 Cell parameter : a (A) = 9.101139 9.168565 Cell parameter : b (A) = 9.186651 9.145349 Cell parameter : c (A) = 9.121448 9.151246 Cell angle : alpha (o) = 96.089592 94.923071 Cell angle : beta (o) = 93.145180 94.109745 Cell angle : gamma (o) = 96.003293 95.332317 Cell volume : (A**3) = 752.493428 758.678021 ** Time : 0.12500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.500427 1.363038 Potential energy (eV) = -1540.820927 -1540.990273 Total energy (eV) = -1539.320500 -1539.627236 Temperature (K) = 331.651680 301.283461 Pressure (GPa) = 0.348579 0.038358 Cell parameter : a (A) = 9.097456 9.165721 Cell parameter : b (A) = 9.203554 9.147677 Cell parameter : c (A) = 9.125063 9.150199 Cell angle : alpha (o) = 96.229278 94.975320 Cell angle : beta (o) = 93.050796 94.067387 Cell angle : gamma (o) = 95.917823 95.355737 Cell volume : (A**3) = 753.868516 758.485641 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369794 1.363298 Potential energy (eV) = -1540.829233 -1540.984080 Total energy (eV) = -1539.459439 -1539.620782 Temperature (K) = 302.776756 301.340896 Pressure (GPa) = 0.177435 0.043612 Cell parameter : a (A) = 9.096910 9.163074 Cell parameter : b (A) = 9.218377 9.150397 Cell parameter : c (A) = 9.133787 9.149568 Cell angle : alpha (o) = 96.333767 95.027568 Cell angle : beta (o) = 92.976134 94.025416 Cell angle : gamma (o) = 95.806034 95.373056 Cell volume : (A**3) = 755.824672 758.383296 ** Time : 0.13500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363011 1.363287 Potential energy (eV) = -1540.986448 -1540.984167 Total energy (eV) = -1539.623437 -1539.620880 Temperature (K) = 301.277573 301.338550 Pressure (GPa) = -0.134024 0.036908 Cell parameter : a (A) = 9.097572 9.160648 Cell parameter : b (A) = 9.230045 9.153347 Cell parameter : c (A) = 9.147524 9.149492 Cell angle : alpha (o) = 96.425537 95.079344 Cell angle : beta (o) = 92.937568 93.985125 Cell angle : gamma (o) = 95.660493 95.383702 Cell volume : (A**3) = 758.071241 758.371739 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.283813 1.360449 Potential energy (eV) = -1541.060781 -1540.986904 Total energy (eV) = -1539.776968 -1539.626455 Temperature (K) = 283.771748 300.711164 Pressure (GPa) = -0.450906 0.019392 Cell parameter : a (A) = 9.097699 9.158400 Cell parameter : b (A) = 9.237727 9.156360 Cell parameter : c (A) = 9.162976 9.149973 Cell angle : alpha (o) = 96.521629 95.130854 Cell angle : beta (o) = 92.938300 93.947739 Cell angle : gamma (o) = 95.481968 95.387212 Cell volume : (A**3) = 760.089504 758.433087 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.158689 1.353492 Potential energy (eV) = -1540.998723 -1540.987311 Total energy (eV) = -1539.840035 -1539.633820 Temperature (K) = 256.114510 299.173349 Pressure (GPa) = -0.556837 -0.000509 Cell parameter : a (A) = 9.096489 9.156265 Cell parameter : b (A) = 9.240767 9.159271 Cell parameter : c (A) = 9.175455 9.150852 Cell angle : alpha (o) = 96.619380 95.182183 Cell angle : beta (o) = 92.972916 93.914124 Cell angle : gamma (o) = 95.282356 95.383596 Cell volume : (A**3) = 761.356809 758.533905 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.282174 1.351114 Potential energy (eV) = -1541.023785 -1540.988527 Total energy (eV) = -1539.741611 -1539.637413 Temperature (K) = 283.409357 298.647882 Pressure (GPa) = -0.365678 -0.012681 Cell parameter : a (A) = 9.094820 9.154217 Cell parameter : b (A) = 9.239148 9.161933 Cell parameter : c (A) = 9.182017 9.151891 Cell angle : alpha (o) = 96.702460 95.232859 Cell angle : beta (o) = 93.039575 93.884972 Cell angle : gamma (o) = 95.083459 95.373591 Cell volume : (A**3) = 761.695586 758.639295 ** Time : 0.15500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.597389 1.359059 Potential energy (eV) = -1541.159288 -1540.994035 Total energy (eV) = -1539.561898 -1539.634977 Temperature (K) = 353.084055 300.403888 Pressure (GPa) = 0.019583 -0.011645 Cell parameter : a (A) = 9.095281 9.152316 Cell parameter : b (A) = 9.233551 9.164244 Cell parameter : c (A) = 9.183241 9.152902 Cell angle : alpha (o) = 96.751708 95.281854 Cell angle : beta (o) = 93.140921 93.860971 Cell angle : gamma (o) = 94.910779 95.358662 Cell volume : (A**3) = 761.423510 758.729108 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.641188 1.367875 Potential energy (eV) = -1541.244516 -1541.001863 Total energy (eV) = -1539.603328 -1539.633988 Temperature (K) = 362.765331 302.352683 Pressure (GPa) = 0.359799 -0.000041 Cell parameter : a (A) = 9.101022 9.150713 Cell parameter : b (A) = 9.224881 9.166138 Cell parameter : c (A) = 9.182733 9.153834 Cell angle : alpha (o) = 96.753661 95.327848 Cell angle : beta (o) = 93.279334 93.842795 Cell angle : gamma (o) = 94.781752 95.340633 Cell volume : (A**3) = 761.178851 758.805663 ** Time : 0.16500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.406974 1.369060 Potential energy (eV) = -1541.316703 -1541.011403 Total energy (eV) = -1539.909728 -1539.642343 Temperature (K) = 310.995117 302.614575 Pressure (GPa) = 0.465543 0.014068 Cell parameter : a (A) = 9.114166 9.149605 Cell parameter : b (A) = 9.214036 9.167590 Cell parameter : c (A) = 9.184304 9.154758 Cell angle : alpha (o) = 96.706984 95.369640 Cell angle : beta (o) = 93.453481 93.830997 Cell angle : gamma (o) = 94.699037 95.321191 Cell volume : (A**3) = 761.527906 758.888155 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.198579 1.364046 Potential energy (eV) = -1541.394465 -1541.022670 Total energy (eV) = -1540.195886 -1539.658624 Temperature (K) = 264.931737 301.506256 Pressure (GPa) = 0.334462 0.023471 Cell parameter : a (A) = 9.134971 9.149175 Cell parameter : b (A) = 9.202301 9.168611 Cell parameter : c (A) = 9.188671 9.155755 Cell angle : alpha (o) = 96.618981 95.406385 Cell angle : beta (o) = 93.653546 93.825778 Cell angle : gamma (o) = 94.656701 95.301647 Cell volume : (A**3) = 762.657504 758.999018 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.112281 1.356853 Potential energy (eV) = -1541.412119 -1541.033797 Total energy (eV) = -1540.299838 -1539.676944 Temperature (K) = 245.856656 299.916268 Pressure (GPa) = 0.083964 0.025148 Cell parameter : a (A) = 9.161994 9.149541 Cell parameter : b (A) = 9.191374 9.169261 Cell parameter : c (A) = 9.192958 9.156818 Cell angle : alpha (o) = 96.493839 95.437455 Cell angle : beta (o) = 93.863171 93.826846 Cell angle : gamma (o) = 94.649855 95.283025 Cell volume : (A**3) = 764.359132 759.152164 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.173490 1.351759 Potential energy (eV) = -1541.369668 -1541.043127 Total energy (eV) = -1540.196178 -1539.691368 Temperature (K) = 259.386185 298.790432 Pressure (GPa) = -0.136482 0.020599 Cell parameter : a (A) = 9.192696 9.150740 Cell parameter : b (A) = 9.182465 9.169628 Cell parameter : c (A) = 9.193331 9.157832 Cell angle : alpha (o) = 96.327917 95.462190 Cell angle : beta (o) = 94.072198 93.833662 Cell angle : gamma (o) = 94.676263 95.266170 Cell volume : (A**3) = 766.217470 759.348423 ** Time : 0.18500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358798 1.351949 Potential energy (eV) = -1541.287753 -1541.049738 Total energy (eV) = -1539.928955 -1539.697789 Temperature (K) = 300.346263 298.832481 Pressure (GPa) = -0.237477 0.013582 Cell parameter : a (A) = 9.224370 9.152730 Cell parameter : b (A) = 9.175551 9.169788 Cell parameter : c (A) = 9.187986 9.158647 Cell angle : alpha (o) = 96.115323 95.479843 Cell angle : beta (o) = 94.283436 93.845818 Cell angle : gamma (o) = 94.733997 95.251787 Cell volume : (A**3) = 767.856314 759.578366 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.627923 1.359212 Potential energy (eV) = -1541.280362 -1541.055807 Total energy (eV) = -1539.652439 -1539.696596 Temperature (K) = 359.833132 300.437762 Pressure (GPa) = -0.254631 0.006502 Cell parameter : a (A) = 9.254912 9.155419 Cell parameter : b (A) = 9.169470 9.169780 Cell parameter : c (A) = 9.178089 9.159159 Cell angle : alpha (o) = 95.854997 95.489715 Cell angle : beta (o) = 94.504967 93.863164 Cell angle : gamma (o) = 94.818564 95.240386 Cell volume : (A**3) = 769.087975 759.828619 ** Time : 0.19500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.672990 1.367257 Potential energy (eV) = -1541.351597 -1541.063392 Total energy (eV) = -1539.678607 -1539.696134 Temperature (K) = 369.794662 302.216144 Pressure (GPa) = -0.272363 -0.000655 Cell parameter : a (A) = 9.282715 9.158683 Cell parameter : b (A) = 9.162417 9.169591 Cell parameter : c (A) = 9.166659 9.159351 Cell angle : alpha (o) = 95.556017 95.491415 Cell angle : beta (o) = 94.742167 93.885702 Cell angle : gamma (o) = 94.916941 95.232093 Cell volume : (A**3) = 769.865254 760.085968 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323532 1.366164 Potential energy (eV) = -1541.338163 -1541.070261 Total energy (eV) = -1540.014631 -1539.704097 Temperature (K) = 292.551093 301.974518 Pressure (GPa) = -0.271153 -0.007417 Cell parameter : a (A) = 9.306166 9.162370 Cell parameter : b (A) = 9.152703 9.169169 Cell parameter : c (A) = 9.156777 9.159287 Cell angle : alpha (o) = 95.240209 95.485135 Cell angle : beta (o) = 94.999995 93.913560 Cell angle : gamma (o) = 95.003694 95.226383 Cell volume : (A**3) = 770.158226 760.337775 ** Time : 0.20500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.053592 1.358541 Potential energy (eV) = -1541.303748 -1541.075956 Total energy (eV) = -1540.250156 -1539.717415 Temperature (K) = 232.884041 300.289384 Pressure (GPa) = -0.192877 -0.011942 Cell parameter : a (A) = 9.324009 9.166312 Cell parameter : b (A) = 9.139948 9.168456 Cell parameter : c (A) = 9.150264 9.159067 Cell angle : alpha (o) = 94.933514 95.471681 Cell angle : beta (o) = 95.281546 93.946925 Cell angle : gamma (o) = 95.051744 95.222124 Cell volume : (A**3) = 769.978369 760.572911 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.110721 1.352640 Potential energy (eV) = -1541.358538 -1541.082684 Total energy (eV) = -1540.247818 -1539.730044 Temperature (K) = 245.511711 298.985154 Pressure (GPa) = -0.066336 -0.013245 Cell parameter : a (A) = 9.336129 9.170356 Cell parameter : b (A) = 9.125687 9.167438 Cell parameter : c (A) = 9.147168 9.158784 Cell angle : alpha (o) = 94.649473 95.452104 Cell angle : beta (o) = 95.578398 93.985770 Cell angle : gamma (o) = 95.050278 95.218032 Cell volume : (A**3) = 769.460820 760.784528 ** Time : 0.21500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336362 1.352262 Potential energy (eV) = -1541.391867 -1541.089874 Total energy (eV) = -1540.055506 -1539.737613 Temperature (K) = 295.386977 298.901475 Pressure (GPa) = 0.059119 -0.011573 Cell parameter : a (A) = 9.343343 9.174379 Cell parameter : b (A) = 9.112661 9.166164 Cell parameter : c (A) = 9.146211 9.158491 Cell angle : alpha (o) = 94.382480 95.427229 Cell angle : beta (o) = 95.869480 94.029577 Cell angle : gamma (o) = 95.009017 95.213171 Cell volume : (A**3) = 768.825186 760.971520 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.414043 1.353666 Potential energy (eV) = -1541.240115 -1541.093289 Total energy (eV) = -1539.826072 -1539.739623 Temperature (K) = 312.557504 299.211839 Pressure (GPa) = 0.120799 -0.008572 Cell parameter : a (A) = 9.346414 9.178289 Cell parameter : b (A) = 9.103559 9.164741 Cell parameter : c (A) = 9.146138 9.158210 Cell angle : alpha (o) = 94.117741 95.397468 Cell angle : beta (o) = 96.132269 94.077365 Cell angle : gamma (o) = 94.947412 95.207131 Cell volume : (A**3) = 768.286471 761.137769 ** Time : 0.22500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353357 1.353659 Potential energy (eV) = -1541.015397 -1541.091558 Total energy (eV) = -1539.662040 -1539.737899 Temperature (K) = 299.143692 299.210325 Pressure (GPa) = 0.033018 -0.007652 Cell parameter : a (A) = 9.345369 9.182001 Cell parameter : b (A) = 9.099789 9.163298 Cell parameter : c (A) = 9.146533 9.157951 Cell angle : alpha (o) = 93.847207 95.363018 Cell angle : beta (o) = 96.356980 94.128024 Cell angle : gamma (o) = 94.880566 95.199874 Cell volume : (A**3) = 767.940844 761.288948 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.381974 1.354274 Potential energy (eV) = -1540.891686 -1541.087213 Total energy (eV) = -1539.509712 -1539.732938 Temperature (K) = 305.469059 299.346384 Pressure (GPa) = -0.213664 -0.012133 Cell parameter : a (A) = 9.339608 9.185428 Cell parameter : b (A) = 9.100529 9.161933 Cell parameter : c (A) = 9.147139 9.157716 Cell angle : alpha (o) = 93.576427 95.324179 Cell angle : beta (o) = 96.551838 94.180715 Cell angle : gamma (o) = 94.811826 95.191438 Cell volume : (A**3) = 767.629120 761.426778 ** Time : 0.23500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.418942 1.355650 Potential energy (eV) = -1540.786953 -1541.080824 Total energy (eV) = -1539.368011 -1539.725174 Temperature (K) = 313.640339 299.650511 Pressure (GPa) = -0.438098 -0.021207 Cell parameter : a (A) = 9.328467 9.188471 Cell parameter : b (A) = 9.102787 9.160675 Cell parameter : c (A) = 9.147156 9.157491 Cell angle : alpha (o) = 93.320479 95.281547 Cell angle : beta (o) = 96.735763 94.235078 Cell angle : gamma (o) = 94.736056 95.181749 Cell volume : (A**3) = 766.940577 761.544093 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.296956 1.354427 Potential energy (eV) = -1540.567638 -1541.070133 Total energy (eV) = -1539.270682 -1539.715705 Temperature (K) = 286.676844 299.380226 Pressure (GPa) = -0.412173 -0.029391 Cell parameter : a (A) = 9.311960 9.191044 Cell parameter : b (A) = 9.103460 9.159483 Cell parameter : c (A) = 9.145825 9.157248 Cell angle : alpha (o) = 93.094561 95.235985 Cell angle : beta (o) = 96.925419 94.291127 Cell angle : gamma (o) = 94.651765 95.170708 Cell volume : (A**3) = 765.514872 761.626818 ** Time : 0.24500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.300687 1.353331 Potential energy (eV) = -1540.433279 -1541.057136 Total energy (eV) = -1539.132592 -1539.703805 Temperature (K) = 287.501552 299.137805 Pressure (GPa) = -0.127852 -0.031480 Cell parameter : a (A) = 9.291352 9.193091 Cell parameter : b (A) = 9.101979 9.158309 Cell parameter : c (A) = 9.143372 9.156965 Cell angle : alpha (o) = 92.905324 95.188420 Cell angle : beta (o) = 97.126072 94.348983 Cell angle : gamma (o) = 94.570938 95.158468 Cell volume : (A**3) = 763.403295 761.663072 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.656429 1.359393 Potential energy (eV) = -1540.606913 -1541.048131 Total energy (eV) = -1538.950483 -1539.688739 Temperature (K) = 366.134184 300.477732 Pressure (GPa) = 0.275115 -0.025442 Cell parameter : a (A) = 9.268818 9.194605 Cell parameter : b (A) = 9.100585 9.157155 Cell parameter : c (A) = 9.141242 9.156651 Cell angle : alpha (o) = 92.751503 95.139682 Cell angle : beta (o) = 97.331380 94.408631 Cell angle : gamma (o) = 94.512536 95.145549 Cell volume : (A**3) = 761.089695 761.651605 ** Time : 0.25500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.725902 1.366579 Potential energy (eV) = -1540.798172 -1541.043230 Total energy (eV) = -1539.072271 -1539.676651 Temperature (K) = 381.490247 302.066213 Pressure (GPa) = 0.678413 -0.011701 Cell parameter : a (A) = 9.246504 9.195623 Cell parameter : b (A) = 9.102763 9.156088 Cell parameter : c (A) = 9.141800 9.156359 Cell angle : alpha (o) = 92.632035 95.090513 Cell angle : beta (o) = 97.525498 94.469746 Cell angle : gamma (o) = 94.483700 95.132572 Cell volume : (A**3) = 759.262932 761.604768 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338589 1.366041 Potential energy (eV) = -1540.847888 -1541.039474 Total energy (eV) = -1539.509299 -1539.673433 Temperature (K) = 295.879381 301.947235 Pressure (GPa) = 0.925038 0.006303 Cell parameter : a (A) = 9.226100 9.196209 Cell parameter : b (A) = 9.112136 9.155243 Cell parameter : c (A) = 9.147101 9.156181 Cell angle : alpha (o) = 92.546323 95.041586 Cell angle : beta (o) = 97.683349 94.531546 Cell angle : gamma (o) = 94.471117 95.119851 Cell volume : (A**3) = 758.597143 761.546929 ** Time : 0.26500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.124898 1.361491 Potential energy (eV) = -1540.928704 -1541.037384 Total energy (eV) = -1539.803806 -1539.675893 Temperature (K) = 248.645363 300.941540 Pressure (GPa) = 0.829530 0.021829 Cell parameter : a (A) = 9.208746 9.196446 Cell parameter : b (A) = 9.131462 9.154794 Cell parameter : c (A) = 9.157098 9.156199 Cell angle : alpha (o) = 92.487629 94.993398 Cell angle : beta (o) = 97.779341 94.592825 Cell angle : gamma (o) = 94.455325 95.107313 Cell volume : (A**3) = 759.487981 761.508081 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.192377 1.358359 Potential energy (eV) = -1541.072264 -1541.038030 Total energy (eV) = -1539.879887 -1539.679670 Temperature (K) = 263.560940 300.249306 Pressure (GPa) = 0.420639 0.029150 Cell parameter : a (A) = 9.194560 9.196411 Cell parameter : b (A) = 9.160723 9.154904 Cell parameter : c (A) = 9.169304 9.156441 Cell angle : alpha (o) = 92.446601 94.946235 Cell angle : beta (o) = 97.800849 94.652233 Cell angle : gamma (o) = 94.430482 95.094779 Cell volume : (A**3) = 761.779873 761.513114 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336554 1.357963 Potential energy (eV) = -1541.186082 -1541.040722 Total energy (eV) = -1539.849527 -1539.682759 Temperature (K) = 295.429596 300.161675 Pressure (GPa) = -0.059013 0.027433 Cell parameter : a (A) = 9.182620 9.196160 Cell parameter : b (A) = 9.196473 9.155660 Cell parameter : c (A) = 9.180281 9.156875 Cell angle : alpha (o) = 92.419369 94.900292 Cell angle : beta (o) = 97.752196 94.708596 Cell angle : gamma (o) = 94.410665 95.082341 Cell volume : (A**3) = 764.807700 761.573016 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.405854 1.358818 Potential energy (eV) = -1541.253870 -1541.044528 Total energy (eV) = -1539.848016 -1539.685710 Temperature (K) = 310.747527 300.350708 Pressure (GPa) = -0.419124 0.019356 Cell parameter : a (A) = 9.171604 9.195721 Cell parameter : b (A) = 9.233535 9.157050 Cell parameter : c (A) = 9.187440 9.157421 Cell angle : alpha (o) = 92.408735 94.855800 Cell angle : beta (o) = 97.647598 94.761078 Cell angle : gamma (o) = 94.418607 95.070488 Cell volume : (A**3) = 767.761257 761.683520 ** Time : 0.28500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.418514 1.359865 Potential energy (eV) = -1541.356733 -1541.050005 Total energy (eV) = -1539.938219 -1539.690140 Temperature (K) = 313.545892 300.582203 Pressure (GPa) = -0.616449 0.008146 Cell parameter : a (A) = 9.160224 9.195099 Cell parameter : b (A) = 9.267017 9.158980 Cell parameter : c (A) = 9.189802 9.157989 Cell angle : alpha (o) = 92.421521 94.813093 Cell angle : beta (o) = 97.498837 94.809109 Cell angle : gamma (o) = 94.462817 95.059828 Cell volume : (A**3) = 770.002052 761.829459 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365581 1.359964 Potential energy (eV) = -1541.460317 -1541.057079 Total energy (eV) = -1540.094736 -1539.697116 Temperature (K) = 301.845631 300.603986 Pressure (GPa) = -0.637570 -0.002999 Cell parameter : a (A) = 9.147325 9.194275 Cell parameter : b (A) = 9.293471 9.161298 Cell parameter : c (A) = 9.187558 9.158498 Cell angle : alpha (o) = 92.467525 94.772652 Cell angle : beta (o) = 97.304384 94.852131 Cell angle : gamma (o) = 94.526211 95.050627 Cell volume : (A**3) = 771.169805 761.990500 ** Time : 0.29500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.253864 1.358166 Potential energy (eV) = -1541.481295 -1541.064269 Total energy (eV) = -1540.227430 -1539.706104 Temperature (K) = 277.151959 300.206494 Pressure (GPa) = -0.458574 -0.010721 Cell parameter : a (A) = 9.132308 9.193225 Cell parameter : b (A) = 9.311937 9.163852 Cell parameter : c (A) = 9.181301 9.158885 Cell angle : alpha (o) = 92.557397 94.735106 Cell angle : beta (o) = 97.049181 94.889369 Cell angle : gamma (o) = 94.582215 95.042688 Cell volume : (A**3) = 771.224832 762.147014 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167872 1.354994 Potential energy (eV) = -1541.392775 -1541.069745 Total energy (eV) = -1540.224902 -1539.714751 Temperature (K) = 258.144401 299.505459 Pressure (GPa) = -0.151806 -0.013082 Cell parameter : a (A) = 9.115777 9.191934 Cell parameter : b (A) = 9.324486 9.166529 Cell parameter : c (A) = 9.171777 9.159100 Cell angle : alpha (o) = 92.697971 94.701154 Cell angle : beta (o) = 96.717392 94.919836 Cell angle : gamma (o) = 94.618984 95.035626 Cell volume : (A**3) = 770.476464 762.285838 ** Time : 0.30500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.253453 1.353329 Potential energy (eV) = -1541.278431 -1541.073166 Total energy (eV) = -1540.024978 -1539.719836 Temperature (K) = 277.061106 299.137519 Pressure (GPa) = 0.139547 -0.010597 Cell parameter : a (A) = 9.099571 9.190420 Cell parameter : b (A) = 9.334747 9.169287 Cell parameter : c (A) = 9.160149 9.159117 Cell angle : alpha (o) = 92.889106 94.671448 Cell angle : beta (o) = 96.305620 94.942554 Cell angle : gamma (o) = 94.644985 95.029222 Cell volume : (A**3) = 769.453719 762.403344 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.463839 1.355112 Potential energy (eV) = -1541.142002 -1541.074276 Total energy (eV) = -1539.678162 -1539.719164 Temperature (K) = 323.564442 299.531501 Pressure (GPa) = 0.334188 -0.005047 Cell parameter : a (A) = 9.086027 9.188736 Cell parameter : b (A) = 9.345213 9.172124 Cell parameter : c (A) = 9.148375 9.158944 Cell angle : alpha (o) = 93.124366 94.646495 Cell angle : beta (o) = 95.826394 94.956809 Cell angle : gamma (o) = 94.675758 95.023521 Cell volume : (A**3) = 768.666214 762.504358 ** Time : 0.31500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.541989 1.358078 Potential energy (eV) = -1540.923507 -1541.071883 Total energy (eV) = -1539.381518 -1539.713805 Temperature (K) = 340.838413 300.187167 Pressure (GPa) = 0.400143 0.001383 Cell parameter : a (A) = 9.077249 9.186966 Cell parameter : b (A) = 9.355794 9.175039 Cell parameter : c (A) = 9.139244 9.158631 Cell angle : alpha (o) = 93.396097 94.626647 Cell angle : beta (o) = 95.304390 94.962326 Cell angle : gamma (o) = 94.719152 95.018690 Cell volume : (A**3) = 768.456178 762.598831 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.555314 1.361160 Potential energy (eV) = -1540.821515 -1541.067971 Total energy (eV) = -1539.266201 -1539.706811 Temperature (K) = 343.783760 300.868363 Pressure (GPa) = 0.281969 0.005766 Cell parameter : a (A) = 9.074539 9.185210 Cell parameter : b (A) = 9.364397 9.177998 Cell parameter : c (A) = 9.135340 9.158267 Cell angle : alpha (o) = 93.704433 94.612238 Cell angle : beta (o) = 94.767831 94.959287 Cell angle : gamma (o) = 94.769719 95.014800 Cell volume : (A**3) = 768.931991 762.697787 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.500534 1.363304 Potential energy (eV) = -1540.848548 -1541.064595 Total energy (eV) = -1539.348014 -1539.701291 Temperature (K) = 331.675425 301.342318 Pressure (GPa) = -0.025175 0.005283 Cell parameter : a (A) = 9.077694 9.183556 Cell parameter : b (A) = 9.368388 9.180927 Cell parameter : c (A) = 9.137248 9.157944 Cell angle : alpha (o) = 94.061664 94.603767 Cell angle : beta (o) = 94.235778 94.948156 Cell angle : gamma (o) = 94.814557 95.011719 Cell volume : (A**3) = 769.882084 762.808315 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320527 1.362656 Potential energy (eV) = -1540.832880 -1541.061084 Total energy (eV) = -1539.512353 -1539.698428 Temperature (K) = 291.887016 301.199056 Pressure (GPa) = -0.365346 -0.000338 Cell parameter : a (A) = 9.084751 9.182059 Cell parameter : b (A) = 9.365891 9.183730 Cell parameter : c (A) = 9.142798 9.157714 Cell angle : alpha (o) = 94.481605 94.601916 Cell angle : beta (o) = 93.711871 94.929425 Cell angle : gamma (o) = 94.847787 95.009235 Cell volume : (A**3) = 770.782880 762.929141 ** Time : 0.33500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237878 1.360794 Potential energy (eV) = -1540.799343 -1541.057178 Total energy (eV) = -1539.561465 -1539.696384 Temperature (K) = 273.618239 300.787402 Pressure (GPa) = -0.562823 -0.008733 Cell parameter : a (A) = 9.092955 9.180729 Cell parameter : b (A) = 9.356631 9.186310 Cell parameter : c (A) = 9.148412 9.157575 Cell angle : alpha (o) = 94.964387 94.607326 Cell angle : beta (o) = 93.192321 94.903498 Cell angle : gamma (o) = 94.879720 95.007302 Cell volume : (A**3) = 771.051192 763.050366 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365822 1.360868 Potential energy (eV) = -1540.832016 -1541.053866 Total energy (eV) = -1539.466195 -1539.692999 Temperature (K) = 301.898781 300.803746 Pressure (GPa) = -0.572762 -0.017036 Cell parameter : a (A) = 9.100085 9.179543 Cell parameter : b (A) = 9.341737 9.188596 Cell parameter : c (A) = 9.151339 9.157484 Cell angle : alpha (o) = 95.494170 94.620368 Cell angle : beta (o) = 92.678267 94.870774 Cell angle : gamma (o) = 94.928577 95.006145 Cell volume : (A**3) = 770.338242 763.157541 ** Time : 0.34500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.526714 1.363271 Potential energy (eV) = -1540.911861 -1541.051808 Total energy (eV) = -1539.385148 -1539.688537 Temperature (K) = 337.462035 301.335026 Pressure (GPa) = -0.436008 -0.023145 Cell parameter : a (A) = 9.104994 9.178462 Cell parameter : b (A) = 9.322580 9.190538 Cell parameter : c (A) = 9.151132 9.157392 Cell angle : alpha (o) = 96.048736 94.641069 Cell angle : beta (o) = 92.181664 94.831801 Cell angle : gamma (o) = 95.002763 95.006096 Cell volume : (A**3) = 768.623537 763.236758 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.474071 1.364854 Potential energy (eV) = -1540.965053 -1541.050569 Total energy (eV) = -1539.490982 -1539.685715 Temperature (K) = 325.826026 301.684897 Pressure (GPa) = -0.216111 -0.025976 Cell parameter : a (A) = 9.107495 9.177449 Cell parameter : b (A) = 9.299936 9.192101 Cell parameter : c (A) = 9.149749 9.157283 Cell angle : alpha (o) = 96.611098 94.669212 Cell angle : beta (o) = 91.722699 94.787386 Cell angle : gamma (o) = 95.091342 95.007313 Cell volume : (A**3) = 766.149509 763.278369 ** Time : 0.35500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.302482 1.363976 Potential energy (eV) = -1541.005177 -1541.049930 Total energy (eV) = -1539.702695 -1539.685954 Temperature (K) = 287.898275 301.490719 Pressure (GPa) = 0.023825 -0.025370 Cell parameter : a (A) = 9.108197 9.176473 Cell parameter : b (A) = 9.274321 9.193259 Cell parameter : c (A) = 9.150153 9.157182 Cell angle : alpha (o) = 97.173034 94.704478 Cell angle : beta (o) = 91.319198 94.738538 Cell angle : gamma (o) = 95.170948 95.009618 Cell volume : (A**3) = 763.304829 763.278741 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.186898 1.361516 Potential energy (eV) = -1541.036318 -1541.049741 Total energy (eV) = -1539.849420 -1539.688224 Temperature (K) = 262.349906 300.947097 Pressure (GPa) = 0.224564 -0.021991 Cell parameter : a (A) = 9.108485 9.175529 Cell parameter : b (A) = 9.246816 9.194003 Cell parameter : c (A) = 9.154261 9.157142 Cell angle : alpha (o) = 97.726725 94.746453 Cell angle : beta (o) = 90.974508 94.686260 Cell angle : gamma (o) = 95.222703 95.012578 Cell volume : (A**3) = 760.506550 763.240239 ** Time : 0.36500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167257 1.358855 Potential energy (eV) = -1541.025898 -1541.049414 Total energy (eV) = -1539.858641 -1539.690559 Temperature (K) = 258.008300 300.358894 Pressure (GPa) = 0.350079 -0.016963 Cell parameter : a (A) = 9.110245 9.174635 Cell parameter : b (A) = 9.219354 9.194350 Cell parameter : c (A) = 9.161800 9.157205 Cell angle : alpha (o) = 98.256204 94.794532 Cell angle : beta (o) = 90.675626 94.631320 Cell angle : gamma (o) = 95.245149 95.015764 Cell volume : (A**3) = 758.098367 763.169802 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244144 1.357305 Potential energy (eV) = -1540.986686 -1541.048566 Total energy (eV) = -1539.742542 -1539.691261 Temperature (K) = 275.003426 300.016253 Pressure (GPa) = 0.381046 -0.011624 Cell parameter : a (A) = 9.115158 9.173831 Cell parameter : b (A) = 9.194273 9.194349 Cell parameter : c (A) = 9.170762 9.157389 Cell angle : alpha (o) = 98.739238 94.847839 Cell angle : beta (o) = 90.403293 94.574184 Cell angle : gamma (o) = 95.253920 95.018982 Cell volume : (A**3) = 756.290236 763.076835 ** Time : 0.37500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373556 1.357522 Potential energy (eV) = -1540.954096 -1541.047307 Total energy (eV) = -1539.580540 -1539.689785 Temperature (K) = 303.608420 300.064148 Pressure (GPa) = 0.297612 -0.007519 Cell parameter : a (A) = 9.123902 9.173165 Cell parameter : b (A) = 9.173436 9.194070 Cell parameter : c (A) = 9.178705 9.157673 Cell angle : alpha (o) = 99.155953 94.905280 Cell angle : beta (o) = 90.144674 94.515124 Cell angle : gamma (o) = 95.269195 95.022318 Cell volume : (A**3) = 755.126982 762.970837 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.433742 1.358524 Potential energy (eV) = -1540.927527 -1541.045731 Total energy (eV) = -1539.493785 -1539.687206 Temperature (K) = 316.911867 300.285829 Pressure (GPa) = 0.105692 -0.006036 Cell parameter : a (A) = 9.135588 9.172671 Cell parameter : b (A) = 9.157320 9.193586 Cell parameter : c (A) = 9.183879 9.158018 Cell angle : alpha (o) = 99.496061 94.965685 Cell angle : beta (o) = 89.901129 94.454413 Cell angle : gamma (o) = 95.299663 95.025967 Cell volume : (A**3) = 754.461584 762.858873 ** Time : 0.38500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.333779 1.358203 Potential energy (eV) = -1540.862776 -1541.043355 Total energy (eV) = -1539.528997 -1539.685152 Temperature (K) = 294.816193 300.214794 Pressure (GPa) = -0.114947 -0.007454 Cell parameter : a (A) = 9.147799 9.172348 Cell parameter : b (A) = 9.144804 9.192953 Cell parameter : c (A) = 9.185593 9.158376 Cell angle : alpha (o) = 99.760241 95.027952 Cell angle : beta (o) = 89.687850 94.392510 Cell angle : gamma (o) = 95.335511 95.029987 Cell volume : (A**3) = 753.974108 762.743487 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.182467 1.355950 Potential energy (eV) = -1540.757845 -1541.039694 Total energy (eV) = -1539.575378 -1539.683744 Temperature (K) = 261.370459 299.716790 Pressure (GPa) = -0.235465 -0.010384 Cell parameter : a (A) = 9.157612 9.172159 Cell parameter : b (A) = 9.134082 9.192198 Cell parameter : c (A) = 9.183886 9.158703 Cell angle : alpha (o) = 99.954600 95.091114 Cell angle : beta (o) = 89.524161 94.330095 Cell angle : gamma (o) = 95.356991 95.034180 Cell volume : (A**3) = 753.304885 762.622479 ** Time : 0.39500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.163618 1.353516 Potential energy (eV) = -1540.666983 -1541.034976 Total energy (eV) = -1539.503365 -1539.681461 Temperature (K) = 257.204067 299.178654 Pressure (GPa) = -0.176419 -0.012500 Cell parameter : a (A) = 9.163186 9.172045 Cell parameter : b (A) = 9.124014 9.191335 Cell parameter : c (A) = 9.179061 9.158960 Cell angle : alpha (o) = 100.081931 95.154289 Cell angle : beta (o) = 89.421417 94.267960 Cell angle : gamma (o) = 95.349490 95.038171 Cell volume : (A**3) = 752.259676 762.491304 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369366 1.353714 Potential energy (eV) = -1540.633563 -1541.029959 Total energy (eV) = -1539.264197 -1539.676245 Temperature (K) = 302.682228 299.222449 Pressure (GPa) = 0.064750 -0.011556 Cell parameter : a (A) = 9.164810 9.171955 Cell parameter : b (A) = 9.114740 9.190378 Cell parameter : c (A) = 9.171626 9.159119 Cell angle : alpha (o) = 100.137175 95.216575 Cell angle : beta (o) = 89.380067 94.206861 Cell angle : gamma (o) = 95.310751 95.041578 Cell volume : (A**3) = 750.941112 762.346927 ** Time : 0.40500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.646435 1.357327 Potential energy (eV) = -1540.622137 -1541.024924 Total energy (eV) = -1538.975703 -1539.667596 Temperature (K) = 363.925004 300.021246 Pressure (GPa) = 0.429772 -0.006125 Cell parameter : a (A) = 9.164869 9.171867 Cell parameter : b (A) = 9.107456 9.189354 Cell parameter : c (A) = 9.162667 9.159163 Cell angle : alpha (o) = 100.109924 95.276987 Cell angle : beta (o) = 89.397221 94.147483 Cell angle : gamma (o) = 95.247351 95.044119 Cell volume : (A**3) = 749.752919 762.191445 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.656927 1.360981 Potential energy (eV) = -1540.610556 -1541.019871 Total energy (eV) = -1538.953630 -1539.658890 Temperature (K) = 366.244087 300.828842 Pressure (GPa) = 0.762363 0.003243 Cell parameter : a (A) = 9.166848 9.171806 Cell parameter : b (A) = 9.103809 9.188311 Cell parameter : c (A) = 9.154204 9.159102 Cell angle : alpha (o) = 99.990451 95.334468 Cell angle : beta (o) = 89.475932 94.090513 Cell angle : gamma (o) = 95.166751 95.045614 Cell volume : (A**3) = 749.290603 762.034118 ** Time : 0.41500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.460124 1.362176 Potential energy (eV) = -1540.696556 -1541.015975 Total energy (eV) = -1539.236432 -1539.653800 Temperature (K) = 322.743205 301.092870 Pressure (GPa) = 0.870584 0.013689 Cell parameter : a (A) = 9.173616 9.171828 Cell parameter : b (A) = 9.104973 9.187307 Cell parameter : c (A) = 9.148760 9.158978 Cell angle : alpha (o) = 99.774064 95.387958 Cell angle : beta (o) = 89.627609 94.036743 Cell angle : gamma (o) = 95.070533 95.045914 Cell volume : (A**3) = 750.087995 761.890189 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.269554 1.361073 Potential energy (eV) = -1540.839794 -1541.013878 Total energy (eV) = -1539.570241 -1539.652805 Temperature (K) = 280.619865 300.849144 Pressure (GPa) = 0.693929 0.021747 Cell parameter : a (A) = 9.185915 9.171996 Cell parameter : b (A) = 9.110734 9.186395 Cell parameter : c (A) = 9.148140 9.158849 Cell angle : alpha (o) = 99.460262 95.436437 Cell angle : beta (o) = 89.866724 93.987100 Cell angle : gamma (o) = 94.951865 95.044795 Cell volume : (A**3) = 752.325785 761.776327 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.153308 1.358629 Potential energy (eV) = -1540.904137 -1541.012587 Total energy (eV) = -1539.750828 -1539.653958 Temperature (K) = 254.925227 300.308863 Pressure (GPa) = 0.331926 0.025300 Cell parameter : a (A) = 9.202245 9.172351 Cell parameter : b (A) = 9.119364 9.185606 Cell parameter : c (A) = 9.152472 9.158773 Cell angle : alpha (o) = 99.049208 95.478941 Cell angle : beta (o) = 90.204849 93.942603 Cell angle : gamma (o) = 94.801039 95.041927 Cell volume : (A**3) = 755.732538 761.705223 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.226102 1.357088 Potential energy (eV) = -1540.917672 -1541.011483 Total energy (eV) = -1539.691570 -1539.654395 Temperature (K) = 271.015326 299.968240 Pressure (GPa) = -0.071659 0.024041 Cell parameter : a (A) = 9.220058 9.172906 Cell parameter : b (A) = 9.128268 9.184940 Cell parameter : c (A) = 9.160237 9.158791 Cell angle : alpha (o) = 98.540188 95.514536 Cell angle : beta (o) = 90.648811 93.904303 Cell angle : gamma (o) = 94.615010 95.036963 Cell volume : (A**3) = 759.722447 761.682168 ** Time : 0.43500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.511730 1.358865 Potential energy (eV) = -1540.965961 -1541.010960 Total energy (eV) = -1539.454231 -1539.652095 Temperature (K) = 334.150079 300.361135 Pressure (GPa) = -0.413404 0.018891 Cell parameter : a (A) = 9.237112 9.173644 Cell parameter : b (A) = 9.134603 9.184361 Cell parameter : c (A) = 9.169148 9.158910 Cell angle : alpha (o) = 97.932819 95.542333 Cell angle : beta (o) = 91.202339 93.873246 Cell angle : gamma (o) = 94.400334 95.029645 Cell volume : (A**3) = 763.615636 761.704392 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.676886 1.362479 Potential energy (eV) = -1540.989091 -1541.010711 Total energy (eV) = -1539.312205 -1539.648232 Temperature (K) = 370.655892 301.159939 Pressure (GPa) = -0.659303 0.011107 Cell parameter : a (A) = 9.252141 9.174536 Cell parameter : b (A) = 9.135656 9.183808 Cell parameter : c (A) = 9.177230 9.159118 Cell angle : alpha (o) = 97.230684 95.561519 Cell angle : beta (o) = 91.868106 93.850460 Cell angle : gamma (o) = 94.169529 95.019871 Cell volume : (A**3) = 766.810530 761.762416 ** Time : 0.44500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.499260 1.364016 Potential energy (eV) = -1540.899607 -1541.009463 Total energy (eV) = -1539.400346 -1539.645447 Temperature (K) = 331.393838 301.499645 Pressure (GPa) = -0.806791 0.001888 Cell parameter : a (A) = 9.264697 9.175549 Cell parameter : b (A) = 9.129259 9.183195 Cell parameter : c (A) = 9.183395 9.159391 Cell angle : alpha (o) = 96.446210 95.571459 Cell angle : beta (o) = 92.647565 93.836945 Cell angle : gamma (o) = 93.938582 95.007722 Cell volume : (A**3) = 768.857226 761.842133 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325981 1.363593 Potential energy (eV) = -1540.721840 -1541.006267 Total energy (eV) = -1539.395859 -1539.642674 Temperature (K) = 293.092465 301.406232 Pressure (GPa) = -0.815750 -0.007199 Cell parameter : a (A) = 9.274764 9.176652 Cell parameter : b (A) = 9.114370 9.182430 Cell parameter : c (A) = 9.187377 9.159701 Cell angle : alpha (o) = 95.601086 95.571788 Cell angle : beta (o) = 93.538542 93.833629 Cell angle : gamma (o) = 93.726080 94.993481 Cell volume : (A**3) = 769.486902 761.927075 ** Time : 0.45500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368786 1.363650 Potential energy (eV) = -1540.456256 -1541.000223 Total energy (eV) = -1539.087470 -1539.636573 Temperature (K) = 302.554035 301.418846 Pressure (GPa) = -0.671293 -0.014504 Cell parameter : a (A) = 9.282814 9.177818 Cell parameter : b (A) = 9.091540 9.181431 Cell parameter : c (A) = 9.189624 9.160030 Cell angle : alpha (o) = 94.719881 95.562427 Cell angle : beta (o) = 94.533320 93.841318 Cell angle : gamma (o) = 93.549809 94.977617 Cell volume : (A**3) = 768.681597 762.001300 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.542213 1.365591 Potential energy (eV) = -1540.090903 -1540.990339 Total energy (eV) = -1538.548690 -1539.624748 Temperature (K) = 340.888007 301.847858 Pressure (GPa) = -0.437601 -0.019140 Cell parameter : a (A) = 9.289960 9.179037 Cell parameter : b (A) = 9.062828 9.180142 Cell parameter : c (A) = 9.191196 9.160369 Cell angle : alpha (o) = 93.822982 95.543520 Cell angle : beta (o) = 95.618779 93.860638 Cell angle : gamma (o) = 93.422518 94.960714 Cell volume : (A**3) = 766.694594 762.052314 ** Time : 0.46500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.640989 1.368553 Potential energy (eV) = -1539.626476 -1540.975674 Total energy (eV) = -1537.985488 -1539.607121 Temperature (K) = 362.721239 302.502411 Pressure (GPa) = -0.231055 -0.021487 Cell parameter : a (A) = 9.297644 9.180313 Cell parameter : b (A) = 9.031090 9.178539 Cell parameter : c (A) = 9.193307 9.160723 Cell angle : alpha (o) = 92.923016 95.515342 Cell angle : beta (o) = 96.776782 93.891995 Cell angle : gamma (o) = 93.349905 94.943393 Cell volume : (A**3) = 763.933297 762.072540 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.572769 1.370725 Potential energy (eV) = -1539.018812 -1540.954856 Total energy (eV) = -1537.446043 -1539.584131 Temperature (K) = 347.642072 302.982620 Pressure (GPa) = -0.125600 -0.022683 Cell parameter : a (A) = 9.306984 9.181660 Cell parameter : b (A) = 8.999006 9.176629 Cell parameter : c (A) = 9.196646 9.161105 Cell angle : alpha (o) = 92.026514 95.478227 Cell angle : beta (o) = 97.984882 93.935536 Cell angle : gamma (o) = 93.331151 94.926242 Cell volume : (A**3) = 760.760394 762.058581 ** Time : 0.47500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.476016 1.371833 Potential energy (eV) = -1538.225994 -1540.926131 Total energy (eV) = -1536.749978 -1539.554298 Temperature (K) = 326.255886 303.227602 Pressure (GPa) = -0.118858 -0.023796 Cell parameter : a (A) = 9.318347 9.183099 Cell parameter : b (A) = 8.968433 9.174438 Cell parameter : c (A) = 9.201025 9.161526 Cell angle : alpha (o) = 91.139674 95.432558 Cell angle : beta (o) = 99.218318 93.991144 Cell angle : gamma (o) = 93.361043 94.909766 Cell volume : (A**3) = 757.367659 762.009203 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.461091 1.372763 Potential energy (eV) = -1537.276161 -1540.888111 Total energy (eV) = -1535.815070 -1539.515348 Temperature (K) = 322.956962 303.433116 Pressure (GPa) = -0.190373 -0.025644 Cell parameter : a (A) = 9.331344 9.184643 Cell parameter : b (A) = 8.940292 9.171999 Cell parameter : c (A) = 9.205479 9.161983 Cell angle : alpha (o) = 90.272401 95.378806 Cell angle : beta (o) = 100.451933 94.058444 Cell angle : gamma (o) = 93.431815 94.894371 Cell volume : (A**3) = 753.774312 761.923423 ** Time : 0.48500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.496179 1.374035 Potential energy (eV) = -1536.251658 -1540.840312 Total energy (eV) = -1534.755479 -1539.466277 Temperature (K) = 330.712650 303.714348 Pressure (GPa) = -0.317043 -0.028780 Cell parameter : a (A) = 9.344950 9.186296 Cell parameter : b (A) = 8.914685 9.169346 Cell parameter : c (A) = 9.208417 9.162462 Cell angle : alpha (o) = 89.437496 95.317556 Cell angle : beta (o) = 101.660453 94.136815 Cell angle : gamma (o) = 93.533100 94.880337 Cell volume : (A**3) = 749.865945 761.799119 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.506414 1.375386 Potential energy (eV) = -1535.238802 -1540.783154 Total energy (eV) = -1533.732388 -1539.407768 Temperature (K) = 332.974951 304.012926 Pressure (GPa) = -0.450970 -0.033257 Cell parameter : a (A) = 9.357610 9.188044 Cell parameter : b (A) = 8.891123 9.166507 Cell parameter : c (A) = 9.207795 9.162925 Cell angle : alpha (o) = 88.648082 95.249500 Cell angle : beta (o) = 102.818148 94.225400 Cell angle : gamma (o) = 93.650766 94.867790 Cell volume : (A**3) = 745.442762 761.632217 ** Time : 0.49500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.468886 1.376331 Potential energy (eV) = -1534.309482 -1540.717764 Total energy (eV) = -1532.840596 -1539.341433 Temperature (K) = 324.679873 304.221683 Pressure (GPa) = -0.519882 -0.038401 Cell parameter : a (A) = 9.367492 9.189856 Cell parameter : b (A) = 8.868937 9.163501 Cell parameter : c (A) = 9.201517 9.163315 Cell angle : alpha (o) = 87.916487 95.175429 Cell angle : beta (o) = 103.899497 94.323118 Cell angle : gamma (o) = 93.766635 94.856667 Cell volume : (A**3) = 740.304684 761.416788 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.411525 1.376683 Potential energy (eV) = -1533.537980 -1540.645966 Total energy (eV) = -1532.126454 -1539.269283 Temperature (K) = 312.001007 304.299476 Pressure (GPa) = -0.461324 -0.042937 Cell parameter : a (A) = 9.372971 9.191688 Cell parameter : b (A) = 8.847772 9.160344 Cell parameter : c (A) = 9.188050 9.163562 Cell angle : alpha (o) = 87.254638 95.096221 Cell angle : beta (o) = 104.881042 94.428698 Cell angle : gamma (o) = 93.860441 94.846705 Cell volume : (A**3) = 734.367637 761.146296 ** Time : 0.50500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359036 1.376508 Potential energy (eV) = -1533.006648 -1540.570329 Total energy (eV) = -1531.647612 -1539.193821 Temperature (K) = 300.398864 304.260856 Pressure (GPa) = -0.258551 -0.045459 Cell parameter : a (A) = 9.373136 9.193484 Cell parameter : b (A) = 8.827997 9.157053 Cell parameter : c (A) = 9.166942 9.163595 Cell angle : alpha (o) = 86.674321 95.012836 Cell angle : beta (o) = 105.743309 94.540724 Cell angle : gamma (o) = 93.913594 94.837466 Cell volume : (A**3) = 727.754518 760.815684 ** Time : 0.51000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.311454 1.375870 Potential energy (eV) = -1532.779833 -1540.493952 Total energy (eV) = -1531.468379 -1539.118081 Temperature (K) = 289.881520 304.119882 Pressure (GPa) = 0.053862 -0.044919 Cell parameter : a (A) = 9.368026 9.195195 Cell parameter : b (A) = 8.810816 9.153659 Cell parameter : c (A) = 9.138954 9.163354 Cell angle : alpha (o) = 86.186339 94.926302 Cell angle : beta (o) = 106.471851 94.657695 Cell angle : gamma (o) = 93.912907 94.828402 Cell volume : (A**3) = 720.806860 760.423441 ** Time : 0.51500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.259759 1.374743 Potential energy (eV) = -1532.876773 -1540.419998 Total energy (eV) = -1531.617013 -1539.045255 Temperature (K) = 278.454944 303.870708 Pressure (GPa) = 0.408434 -0.040940 Cell parameter : a (A) = 9.358502 9.196781 Cell parameter : b (A) = 8.798079 9.150207 Cell parameter : c (A) = 9.105802 9.162795 Cell angle : alpha (o) = 85.799078 94.837688 Cell angle : beta (o) = 107.057447 94.778081 Cell angle : gamma (o) = 93.852667 94.818929 Cell volume : (A**3) = 714.015164 759.972875 ** Time : 0.52000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.202095 1.373083 Potential energy (eV) = -1533.266758 -1540.351217 Total energy (eV) = -1532.064663 -1538.978134 Temperature (K) = 265.708928 303.503768 Pressure (GPa) = 0.727254 -0.033904 Cell parameter : a (A) = 9.345864 9.198214 Cell parameter : b (A) = 8.791857 9.146761 Cell parameter : c (A) = 9.069713 9.161900 Cell angle : alpha (o) = 85.517531 94.748071 Cell angle : beta (o) = 107.495896 94.900368 Cell angle : gamma (o) = 93.734635 94.808503 Cell volume : (A**3) = 707.906144 759.472234 ** Time : 0.52500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.145527 1.370916 Potential energy (eV) = -1533.880257 -1540.289589 Total energy (eV) = -1532.734730 -1538.918673 Temperature (K) = 253.205135 303.024733 Pressure (GPa) = 0.940347 -0.024863 Cell parameter : a (A) = 9.331390 9.199483 Cell parameter : b (A) = 8.793935 9.143401 Cell parameter : c (A) = 9.032934 9.160672 Cell angle : alpha (o) = 85.343416 94.658503 Cell angle : beta (o) = 107.787676 95.023104 Cell angle : gamma (o) = 93.566584 94.796675 Cell volume : (A**3) = 702.928033 758.933717 ** Time : 0.53000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100553 1.368365 Potential energy (eV) = -1534.623679 -1540.236137 Total energy (eV) = -1533.523126 -1538.867772 Temperature (K) = 243.264309 302.460956 Pressure (GPa) = 1.001603 -0.015305 Cell parameter : a (A) = 9.315956 9.200581 Cell parameter : b (A) = 8.805332 9.140211 Cell parameter : c (A) = 8.997316 9.159131 Cell angle : alpha (o) = 85.276342 94.569992 Cell angle : beta (o) = 107.937557 95.144939 Cell angle : gamma (o) = 93.360279 94.783124 Cell volume : (A**3) = 699.360509 758.371706 ** Time : 0.53500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.077060 1.365643 Potential energy (eV) = -1535.393534 -1540.190879 Total energy (eV) = -1534.316474 -1538.825237 Temperature (K) = 238.071349 301.859184 Pressure (GPa) = 0.902041 -0.006777 Cell parameter : a (A) = 9.299836 9.201509 Cell parameter : b (A) = 8.825973 9.137275 Cell parameter : c (A) = 8.964021 9.157307 Cell angle : alpha (o) = 85.315412 94.483500 Cell angle : beta (o) = 107.954157 95.264651 Cell angle : gamma (o) = 93.129616 94.767671 Cell volume : (A**3) = 697.264312 757.800609 ** Time : 0.54000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.083603 1.363031 Potential energy (eV) = -1536.091426 -1540.152921 Total energy (eV) = -1535.007823 -1538.789890 Temperature (K) = 239.517587 301.281947 Pressure (GPa) = 0.675733 -0.000465 Cell parameter : a (A) = 9.282733 9.202261 Cell parameter : b (A) = 8.854585 9.134657 Cell parameter : c (A) = 8.933427 9.155234 Cell angle : alpha (o) = 85.460394 94.399953 Cell angle : beta (o) = 107.849270 95.381175 Cell angle : gamma (o) = 92.889154 94.750277 Cell volume : (A**3) = 696.479812 757.232824 ** Time : 0.54500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.128536 1.360880 Potential energy (eV) = -1536.641981 -1540.120711 Total energy (eV) = -1535.513446 -1538.759831 Temperature (K) = 249.449473 300.806419 Pressure (GPa) = 0.394506 0.003158 Cell parameter : a (A) = 9.264026 9.202828 Cell parameter : b (A) = 8.888862 9.132402 Cell parameter : c (A) = 8.905260 9.152941 Cell angle : alpha (o) = 85.711611 94.320244 Cell angle : beta (o) = 107.636691 95.493611 Cell angle : gamma (o) = 92.652976 94.731036 Cell volume : (A**3) = 696.677999 756.677275 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.219524 1.359595 Potential energy (eV) = -1537.012281 -1540.092452 Total energy (eV) = -1535.792757 -1538.732858 Temperature (K) = 269.561370 300.522373 Pressure (GPa) = 0.152195 0.004510 Cell parameter : a (A) = 9.243164 9.203194 Cell parameter : b (A) = 8.925911 9.130525 Cell parameter : c (A) = 8.878956 9.150450 Cell angle : alpha (o) = 86.068347 94.245226 Cell angle : beta (o) = 107.330325 95.601218 Cell angle : gamma (o) = 92.433605 94.710150 Cell volume : (A**3) = 697.458646 756.138924 ** Time : 0.55500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354182 1.359546 Potential energy (eV) = -1537.225363 -1540.066623 Total energy (eV) = -1535.871181 -1538.707077 Temperature (K) = 299.326062 300.511596 Pressure (GPa) = 0.042665 0.004847 Cell parameter : a (A) = 9.220069 9.203347 Cell parameter : b (A) = 8.962860 9.129015 Cell parameter : c (A) = 8.854216 9.147781 Cell angle : alpha (o) = 86.526531 94.175689 Cell angle : beta (o) = 106.941868 95.703386 Cell angle : gamma (o) = 92.240753 94.687903 Cell volume : (A**3) = 698.479436 755.619469 ** Time : 0.56000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.497947 1.360782 Potential energy (eV) = -1537.355003 -1540.042412 Total energy (eV) = -1535.857056 -1538.681630 Temperature (K) = 331.103626 300.784739 Pressure (GPa) = 0.132393 0.005978 Cell parameter : a (A) = 9.195444 9.203276 Cell parameter : b (A) = 8.997500 9.127840 Cell parameter : c (A) = 8.831657 9.144959 Cell angle : alpha (o) = 87.077352 94.112311 Cell angle : beta (o) = 106.479042 95.799597 Cell angle : gamma (o) = 92.079763 94.664616 Cell volume : (A**3) = 699.588541 755.119193 ** Time : 0.56500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.579569 1.362718 Potential energy (eV) = -1537.489061 -1540.019816 Total energy (eV) = -1535.909492 -1538.657098 Temperature (K) = 349.145198 301.212708 Pressure (GPa) = 0.425570 0.009680 Cell parameter : a (A) = 9.170849 9.202989 Cell parameter : b (A) = 9.028801 9.126964 Cell parameter : c (A) = 8.813354 9.142024 Cell angle : alpha (o) = 87.707952 94.055635 Cell angle : beta (o) = 105.945347 95.889382 Cell angle : gamma (o) = 91.950048 94.640594 Cell volume : (A**3) = 700.920069 754.639554 ** Time : 0.57000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.557455 1.364426 Potential energy (eV) = -1537.675898 -1539.999255 Total energy (eV) = -1536.118443 -1538.634829 Temperature (K) = 344.257068 301.590290 Pressure (GPa) = 0.835137 0.016894 Cell parameter : a (A) = 9.148510 9.202511 Cell parameter : b (A) = 9.057132 9.126351 Cell parameter : c (A) = 8.802851 9.139049 Cell angle : alpha (o) = 88.403543 94.006055 Cell angle : beta (o) = 105.341335 95.972294 Cell angle : gamma (o) = 91.844596 94.616067 Cell volume : (A**3) = 702.900878 754.185706 ** Time : 0.57500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.481643 1.365445 Potential energy (eV) = -1537.911719 -1539.981103 Total energy (eV) = -1536.430077 -1538.615657 Temperature (K) = 327.499649 301.815589 Pressure (GPa) = 1.193165 0.027046 Cell parameter : a (A) = 9.130851 9.201888 Cell parameter : b (A) = 9.084014 9.125983 Cell parameter : c (A) = 8.804344 9.136139 Cell angle : alpha (o) = 89.149216 93.963822 Cell angle : beta (o) = 104.666220 96.047894 Cell angle : gamma (o) = 91.752151 94.591164 Cell volume : (A**3) = 706.130499 753.767835 ** Time : 0.58000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.429873 1.366001 Potential energy (eV) = -1538.176349 -1539.965544 Total energy (eV) = -1536.746476 -1538.599544 Temperature (K) = 316.056498 301.938355 Pressure (GPa) = 1.317299 0.037979 Cell parameter : a (A) = 9.119754 9.201180 Cell parameter : b (A) = 9.111259 9.125856 Cell parameter : c (A) = 8.821315 9.133425 Cell angle : alpha (o) = 89.930852 93.929055 Cell angle : beta (o) = 103.918743 96.115746 Cell angle : gamma (o) = 91.661899 94.565912 Cell volume : (A**3) = 711.150754 753.400446 ** Time : 0.58500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.427035 1.366522 Potential energy (eV) = -1538.449465 -1539.952586 Total energy (eV) = -1537.022430 -1538.586064 Temperature (K) = 315.429253 302.053662 Pressure (GPa) = 1.100321 0.046690 Cell parameter : a (A) = 9.115767 9.200450 Cell parameter : b (A) = 9.139789 9.125975 Cell parameter : c (A) = 8.855267 9.131047 Cell angle : alpha (o) = 90.735532 93.901760 Cell angle : beta (o) = 103.097051 96.175415 Cell angle : gamma (o) = 91.568085 94.540289 Cell volume : (A**3) = 718.189018 753.099494 ** Time : 0.59000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.449944 1.367229 Potential energy (eV) = -1538.696876 -1539.941945 Total energy (eV) = -1537.246932 -1538.574715 Temperature (K) = 320.493056 302.209928 Pressure (GPa) = 0.560858 0.050488 Cell parameter : a (A) = 9.117617 9.199748 Cell parameter : b (A) = 9.168720 9.126338 Cell parameter : c (A) = 8.905047 9.129132 Cell angle : alpha (o) = 91.551796 93.881845 Cell angle : beta (o) = 102.198208 96.226456 Cell angle : gamma (o) = 91.472662 94.514292 Cell volume : (A**3) = 726.983585 752.878173 ** Time : 0.59500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.470328 1.368096 Potential energy (eV) = -1538.867058 -1539.932912 Total energy (eV) = -1537.396730 -1538.564816 Temperature (K) = 324.998567 302.401429 Pressure (GPa) = -0.170523 0.047966 Cell parameter : a (A) = 9.122334 9.199097 Cell parameter : b (A) = 9.195248 9.126917 Cell parameter : c (A) = 8.966916 9.127769 Cell angle : alpha (o) = 92.370062 93.869141 Cell angle : beta (o) = 101.218420 96.268405 Cell angle : gamma (o) = 91.385902 94.488003 Cell volume : (A**3) = 736.762243 752.742745 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.480791 1.369035 Potential energy (eV) = -1538.905992 -1539.924354 Total energy (eV) = -1537.425200 -1538.555320 Temperature (K) = 327.311449 302.609013 Pressure (GPa) = -0.907363 0.039392 Cell parameter : a (A) = 9.125962 9.198488 Cell parameter : b (A) = 9.215392 9.127654 Cell parameter : c (A) = 9.035280 9.126998 Cell angle : alpha (o) = 93.183399 93.863426 Cell angle : beta (o) = 100.154661 96.300790 Cell angle : gamma (o) = 91.325171 94.461646 Cell volume : (A**3) = 746.384849 752.689762 ** Time : 0.60500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.488975 1.370026 Potential energy (eV) = -1538.771846 -1539.914830 Total energy (eV) = -1537.282871 -1538.544803 Temperature (K) = 329.120367 302.828115 Pressure (GPa) = -1.472233 0.026473 Cell parameter : a (A) = 9.124605 9.197877 Cell parameter : b (A) = 9.225302 9.128461 Cell parameter : c (A) = 9.103865 9.126807 Cell angle : alpha (o) = 93.988230 93.864458 Cell angle : beta (o) = 99.007272 96.323158 Cell angle : gamma (o) = 91.311959 94.435616 Cell volume : (A**3) = 754.611182 752.705642 ** Time : 0.61000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.500520 1.371096 Potential energy (eV) = -1538.436541 -1539.902712 Total energy (eV) = -1536.936021 -1538.531617 Temperature (K) = 331.672322 303.064543 Pressure (GPa) = -1.747371 0.011733 Cell parameter : a (A) = 9.115466 9.197202 Cell parameter : b (A) = 9.222621 9.129233 Cell parameter : c (A) = 9.167012 9.127136 Cell angle : alpha (o) = 94.784390 93.871998 Cell angle : beta (o) = 97.782251 96.335118 Cell angle : gamma (o) = 91.367714 94.410469 Cell volume : (A**3) = 760.415727 752.768839 ** Time : 0.61500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.513206 1.372251 Potential energy (eV) = -1537.877944 -1539.886251 Total energy (eV) = -1536.364739 -1538.514000 Temperature (K) = 334.476242 303.319922 Pressure (GPa) = -1.699290 -0.002221 Cell parameter : a (A) = 9.097575 9.196392 Cell parameter : b (A) = 9.207389 9.129868 Cell parameter : c (A) = 9.220722 9.127897 Cell angle : alpha (o) = 95.574374 93.885838 Cell angle : beta (o) = 96.492395 96.336396 Cell angle : gamma (o) = 91.509582 94.386885 Cell volume : (A**3) = 763.246175 752.854021 ** Time : 0.62000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.522331 1.373461 Potential energy (eV) = -1537.078293 -1539.863606 Total energy (eV) = -1535.555963 -1538.490145 Temperature (K) = 336.493221 303.587449 Pressure (GPa) = -1.376969 -0.013308 Cell parameter : a (A) = 9.071977 9.195388 Cell parameter : b (A) = 9.182219 9.130290 Cell parameter : c (A) = 9.263167 9.128988 Cell angle : alpha (o) = 96.362098 93.905808 Cell angle : beta (o) = 95.157230 96.326887 Cell angle : gamma (o) = 91.746970 94.365595 Cell volume : (A**3) = 763.135366 752.936935 ** Time : 0.62500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.525645 1.374679 Potential energy (eV) = -1536.037471 -1539.832997 Total energy (eV) = -1534.511827 -1538.458318 Temperature (K) = 337.225759 303.856555 Pressure (GPa) = -0.890610 -0.020370 Cell parameter : a (A) = 9.041317 9.194156 Cell parameter : b (A) = 9.151734 9.130462 Cell parameter : c (A) = 9.294557 9.130313 Cell angle : alpha (o) = 97.151544 93.931774 Cell angle : beta (o) = 93.802092 96.306689 Cell angle : gamma (o) = 92.079499 94.347306 Cell volume : (A**3) = 760.632773 752.998502 ** Time : 0.63000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.522549 1.375852 Potential energy (eV) = -1534.791690 -1539.792987 Total energy (eV) = -1533.269140 -1538.417134 Temperature (K) = 336.541608 304.115960 Pressure (GPa) = -0.377934 -0.023316 Cell parameter : a (A) = 9.008978 9.192686 Cell parameter : b (A) = 9.121521 9.130391 Cell parameter : c (A) = 9.316490 9.131790 Cell angle : alpha (o) = 97.945530 93.963629 Cell angle : beta (o) = 92.456696 96.276133 Cell angle : gamma (o) = 92.496478 94.332617 Cell volume : (A**3) = 756.593515 753.027033 ** Time : 0.63500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.512031 1.376925 Potential energy (eV) = -1533.421690 -1539.742819 Total energy (eV) = -1531.909659 -1538.365894 Temperature (K) = 334.216741 304.352975 Pressure (GPa) = 0.035511 -0.022996 Cell parameter : a (A) = 8.978059 9.190996 Cell parameter : b (A) = 9.096936 9.130127 Cell parameter : c (A) = 9.331026 9.133359 Cell angle : alpha (o) = 98.744662 94.001275 Cell angle : beta (o) = 91.153338 96.235796 Cell angle : gamma (o) = 92.977809 94.321949 Cell volume : (A**3) = 751.912174 753.018255 ** Time : 0.64000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.493147 1.377833 Potential energy (eV) = -1532.044574 -1539.682676 Total energy (eV) = -1530.551428 -1538.304844 Temperature (K) = 330.042467 304.553674 Pressure (GPa) = 0.272135 -0.020832 Cell parameter : a (A) = 8.950532 9.189118 Cell parameter : b (A) = 9.082124 9.129752 Cell parameter : c (A) = 9.339830 9.134972 Cell angle : alpha (o) = 99.546586 94.044598 Cell angle : beta (o) = 89.924939 96.186493 Cell angle : gamma (o) = 93.496031 94.315497 Cell volume : (A**3) = 747.295528 752.973546 ** Time : 0.64500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466343 1.378519 Potential energy (eV) = -1530.795019 -1539.613780 Total energy (eV) = -1529.328676 -1538.235261 Temperature (K) = 324.117852 304.705334 Pressure (GPa) = 0.320799 -0.018299 Cell parameter : a (A) = 8.926842 9.187085 Cell parameter : b (A) = 9.079435 9.129362 Cell parameter : c (A) = 9.343649 9.136590 Cell angle : alpha (o) = 100.345643 94.093443 Cell angle : beta (o) = 88.802995 96.129256 Cell angle : gamma (o) = 94.019143 94.313200 Cell volume : (A**3) = 743.138243 752.897304 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.433268 1.378940 Potential energy (eV) = -1529.803548 -1539.538316 Total energy (eV) = -1528.370280 -1538.159377 Temperature (K) = 316.807090 304.798424 Pressure (GPa) = 0.231218 -0.016469 Cell parameter : a (A) = 8.906048 9.184923 Cell parameter : b (A) = 9.089335 9.129054 Cell parameter : c (A) = 9.342240 9.138172 Cell angle : alpha (o) = 101.132952 94.147593 Cell angle : beta (o) = 87.815424 96.065304 Cell angle : gamma (o) = 94.513927 94.314744 Cell volume : (A**3) = 739.518698 752.794391 ** Time : 0.65500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.395578 1.379067 Potential energy (eV) = -1529.174986 -1539.459207 Total energy (eV) = -1527.779408 -1538.080140 Temperature (K) = 308.476066 304.826498 Pressure (GPa) = 0.088210 -0.015741 Cell parameter : a (A) = 8.886407 9.182644 Cell parameter : b (A) = 9.110722 9.128915 Cell parameter : c (A) = 9.334703 9.139672 Cell angle : alpha (o) = 101.896854 94.206748 Cell angle : beta (o) = 86.984279 95.995983 Cell angle : gamma (o) = 94.949430 94.319589 Cell volume : (A**3) = 736.291313 752.668413 ** Time : 0.66000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354221 1.378879 Potential energy (eV) = -1528.968756 -1539.379734 Total energy (eV) = -1527.614535 -1538.000855 Temperature (K) = 299.334515 304.784892 Pressure (GPa) = -0.021429 -0.015850 Cell parameter : a (A) = 8.866196 9.180247 Cell parameter : b (A) = 9.141475 9.129010 Cell parameter : c (A) = 9.320041 9.141038 Cell angle : alpha (o) = 102.623499 94.270511 Cell angle : beta (o) = 86.323449 95.922706 Cell angle : gamma (o) = 95.300210 94.327018 Cell volume : (A**3) = 733.228048 752.521138 ** Time : 0.66500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.309459 1.378357 Potential energy (eV) = -1529.185685 -1539.303087 Total energy (eV) = -1527.876226 -1537.924730 Temperature (K) = 289.440488 304.669521 Pressure (GPa) = -0.036404 -0.016070 Cell parameter : a (A) = 8.844492 9.177722 Cell parameter : b (A) = 9.179034 9.129386 Cell parameter : c (A) = 9.297719 9.142216 Cell angle : alpha (o) = 103.297303 94.338382 Cell angle : beta (o) = 85.836672 95.846871 Cell angle : gamma (o) = 95.548704 94.336203 Cell volume : (A**3) = 730.157058 752.352987 ** Time : 0.67000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261303 1.377483 Potential energy (eV) = -1529.768108 -1539.231930 Total energy (eV) = -1528.506805 -1537.854447 Temperature (K) = 278.796207 304.476436 Pressure (GPa) = 0.063213 -0.015547 Cell parameter : a (A) = 8.821692 9.175065 Cell parameter : b (A) = 9.220830 9.130068 Cell parameter : c (A) = 9.268031 9.143155 Cell angle : alpha (o) = 103.901121 94.409746 Cell angle : beta (o) = 85.516379 95.769778 Cell angle : gamma (o) = 95.686175 94.346278 Cell volume : (A**3) = 727.056874 752.164210 ** Time : 0.67500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.210627 1.376247 Potential energy (eV) = -1530.618275 -1539.168126 Total energy (eV) = -1529.407647 -1537.791878 Temperature (K) = 267.594928 304.203240 Pressure (GPa) = 0.251108 -0.013635 Cell parameter : a (A) = 8.799610 9.172284 Cell parameter : b (A) = 9.264495 9.131064 Cell parameter : c (A) = 9.232186 9.143815 Cell angle : alpha (o) = 104.416336 94.483869 Cell angle : beta (o) = 85.343973 95.692550 Cell angle : gamma (o) = 95.712125 94.356395 Cell volume : (A**3) = 724.082601 751.956198 ** Time : 0.68000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.160757 1.374663 Potential energy (eV) = -1531.632823 -1539.112719 Total energy (eV) = -1530.472067 -1537.738056 Temperature (K) = 256.571556 303.853007 Pressure (GPa) = 0.460192 -0.010199 Cell parameter : a (A) = 8.781135 9.169408 Cell parameter : b (A) = 9.307839 9.132364 Cell parameter : c (A) = 9.192067 9.144170 Cell angle : alpha (o) = 104.823485 94.559895 Cell angle : beta (o) = 85.292174 95.616076 Cell angle : gamma (o) = 95.632646 94.365779 Cell volume : (A**3) = 721.519556 751.732399 ** Time : 0.68500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.116937 1.372782 Potential energy (eV) = -1532.736277 -1539.066176 Total energy (eV) = -1531.619340 -1537.693394 Temperature (K) = 246.885829 303.437188 Pressure (GPa) = 0.602238 -0.005754 Cell parameter : a (A) = 8.769524 9.166489 Cell parameter : b (A) = 9.348703 9.133943 Cell parameter : c (A) = 9.149736 9.144210 Cell angle : alpha (o) = 105.104108 94.636860 Cell angle : beta (o) = 85.329767 95.540994 Cell angle : gamma (o) = 95.458649 94.373756 Cell volume : (A**3) = 719.678021 751.498426 ** Time : 0.69000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.081969 1.370674 Potential energy (eV) = -1533.885963 -1539.028638 Total energy (eV) = -1532.803994 -1537.657964 Temperature (K) = 239.156484 302.971386 Pressure (GPa) = 0.602801 -0.001352 Cell parameter : a (A) = 8.767514 9.163598 Cell parameter : b (A) = 9.384817 9.135761 Cell parameter : c (A) = 9.106863 9.143940 Cell angle : alpha (o) = 105.244044 94.713724 Cell angle : beta (o) = 85.428113 95.467712 Cell angle : gamma (o) = 95.204761 94.379778 Cell volume : (A**3) = 718.762585 751.261209 ** Time : 0.69500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.053628 1.368393 Potential energy (eV) = -1535.042624 -1538.999961 Total energy (eV) = -1533.988995 -1537.631568 Temperature (K) = 232.892124 302.467218 Pressure (GPa) = 0.438178 0.001810 Cell parameter : a (A) = 8.776541 9.160813 Cell parameter : b (A) = 9.413785 9.137761 Cell parameter : c (A) = 9.064296 9.143367 Cell angle : alpha (o) = 105.237350 94.789433 Cell angle : beta (o) = 85.567537 95.396488 Cell angle : gamma (o) = 94.888964 94.383441 Cell volume : (A**3) = 718.766075 751.027432 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.030512 1.365980 Potential energy (eV) = -1536.141272 -1538.979542 Total energy (eV) = -1535.110760 -1537.613562 Temperature (K) = 227.782544 301.933757 Pressure (GPa) = 0.152532 0.002885 Cell parameter : a (A) = 8.796327 9.158210 Cell parameter : b (A) = 9.433291 9.139872 Cell parameter : c (A) = 9.022009 9.142500 Cell angle : alpha (o) = 105.089338 94.863004 Cell angle : beta (o) = 85.741226 95.327522 Cell angle : gamma (o) = 94.532232 94.384504 Cell volume : (A**3) = 719.436976 750.801785 ** Time : 0.70500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.020937 1.363533 Potential energy (eV) = -1537.095575 -1538.966181 Total energy (eV) = -1536.074638 -1537.602648 Temperature (K) = 225.666002 301.392850 Pressure (GPa) = -0.155859 0.001756 Cell parameter : a (A) = 8.824974 9.155847 Cell parameter : b (A) = 9.441477 9.142011 Cell parameter : c (A) = 8.979458 9.141343 Cell angle : alpha (o) = 104.817179 94.933601 Cell angle : beta (o) = 85.955170 95.261051 Cell angle : gamma (o) = 94.157112 94.382891 Cell volume : (A**3) = 720.343524 750.585769 ** Time : 0.71000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.046383 1.361299 Potential energy (eV) = -1537.831519 -1538.958190 Total energy (eV) = -1536.785137 -1537.596891 Temperature (K) = 231.290528 300.899172 Pressure (GPa) = -0.371471 -0.000874 Cell parameter : a (A) = 8.859538 9.153760 Cell parameter : b (A) = 9.437392 9.144091 Cell parameter : c (A) = 8.936233 9.139899 Cell angle : alpha (o) = 104.447225 95.000598 Cell angle : beta (o) = 86.224429 95.197413 Cell angle : gamma (o) = 93.784627 94.378678 Cell volume : (A**3) = 721.018509 750.377549 ** Time : 0.71500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.135087 1.359717 Potential energy (eV) = -1538.322155 -1538.953742 Total energy (eV) = -1537.187068 -1537.594025 Temperature (K) = 250.897676 300.549511 Pressure (GPa) = -0.403208 -0.003688 Cell parameter : a (A) = 8.896867 9.151963 Cell parameter : b (A) = 9.421310 9.146030 Cell parameter : c (A) = 8.892785 9.138171 Cell angle : alpha (o) = 104.009373 95.063597 Cell angle : beta (o) = 86.567296 95.137063 Cell angle : gamma (o) = 93.429873 94.372043 Cell volume : (A**3) = 721.134744 750.173054 ** Time : 0.72000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.289929 1.359233 Potential energy (eV) = -1538.589313 -1538.951212 Total energy (eV) = -1537.299385 -1537.591979 Temperature (K) = 285.123506 300.442386 Pressure (GPa) = -0.218466 -0.005182 Cell parameter : a (A) = 8.934415 9.150453 Cell parameter : b (A) = 9.394763 9.147757 Cell parameter : c (A) = 8.851004 9.136177 Cell angle : alpha (o) = 103.530277 95.122393 Cell angle : beta (o) = 86.999463 95.080551 Cell angle : gamma (o) = 93.097823 94.363194 Cell volume : (A**3) = 720.646507 749.968009 ** Time : 0.72500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.444992 1.359824 Potential energy (eV) = -1538.678896 -1538.949334 Total energy (eV) = -1537.233904 -1537.589509 Temperature (K) = 319.398507 300.573118 Pressure (GPa) = 0.133324 -0.004232 Cell parameter : a (A) = 8.970718 9.149213 Cell parameter : b (A) = 9.360234 9.149222 Cell parameter : c (A) = 8.814470 9.133958 Cell angle : alpha (o) = 103.028521 95.176918 Cell angle : beta (o) = 87.530268 95.028480 Cell angle : gamma (o) = 92.781899 94.352289 Cell volume : (A**3) = 719.838065 749.760216 ** Time : 0.73000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.515363 1.360890 Potential energy (eV) = -1538.663262 -1538.947374 Total energy (eV) = -1537.147899 -1537.586485 Temperature (K) = 334.953193 300.808598 Pressure (GPa) = 0.534021 -0.000549 Cell parameter : a (A) = 9.005397 9.148228 Cell parameter : b (A) = 9.320634 9.150396 Cell parameter : c (A) = 8.788035 9.131589 Cell angle : alpha (o) = 102.514265 95.227174 Cell angle : beta (o) = 88.162127 94.981451 Cell angle : gamma (o) = 92.467921 94.339382 Cell volume : (A**3) = 719.244464 749.551204 ** Time : 0.73500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.504627 1.361867 Potential energy (eV) = -1538.628961 -1538.945208 Total energy (eV) = -1537.124334 -1537.583341 Temperature (K) = 332.580151 301.024731 Pressure (GPa) = 0.865562 0.005343 Cell parameter : a (A) = 9.038807 9.147484 Cell parameter : b (A) = 9.278829 9.151270 Cell parameter : c (A) = 8.776663 9.129174 Cell angle : alpha (o) = 101.992691 95.273198 Cell angle : beta (o) = 88.892064 94.940026 Cell angle : gamma (o) = 92.142741 94.324439 Cell volume : (A**3) = 719.474962 749.346604 ** Time : 0.74000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.477962 1.362652 Potential energy (eV) = -1538.629034 -1538.943072 Total energy (eV) = -1537.151072 -1537.580420 Temperature (K) = 326.686149 301.198119 Pressure (GPa) = 1.054527 0.012421 Cell parameter : a (A) = 9.071674 9.146971 Cell parameter : b (A) = 9.237359 9.151852 Cell parameter : c (A) = 8.784083 9.126843 Cell angle : alpha (o) = 101.467372 95.315051 Cell angle : beta (o) = 89.712681 94.904706 Cell angle : gamma (o) = 91.801907 94.307395 Cell volume : (A**3) = 721.040238 749.155344 ** Time : 0.74500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.479538 1.363436 Potential energy (eV) = -1538.688873 -1538.941366 Total energy (eV) = -1537.209336 -1537.577930 Temperature (K) = 327.034362 301.371517 Pressure (GPa) = 1.052156 0.019344 Cell parameter : a (A) = 9.104761 9.146688 Cell parameter : b (A) = 9.198117 9.152162 Cell parameter : c (A) = 8.812019 9.124730 Cell angle : alpha (o) = 100.939866 95.352801 Cell angle : beta (o) = 90.610840 94.875888 Cell angle : gamma (o) = 91.451812 94.288230 Cell volume : (A**3) = 724.243232 748.988149 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.495189 1.364315 Potential energy (eV) = -1538.806363 -1538.940466 Total energy (eV) = -1537.311174 -1537.576151 Temperature (K) = 330.493942 301.565666 Pressure (GPa) = 0.826327 0.024596 Cell parameter : a (A) = 9.138390 9.146633 Cell parameter : b (A) = 9.161939 9.152228 Cell parameter : c (A) = 8.859903 9.122964 Cell angle : alpha (o) = 100.405663 95.386487 Cell angle : beta (o) = 91.565214 94.853817 Cell angle : gamma (o) = 91.107728 94.267027 Cell volume : (A**3) = 729.104420 748.855591 ** Time : 0.75500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.484458 1.365110 Potential energy (eV) = -1538.929622 -1538.940394 Total energy (eV) = -1537.445164 -1537.575284 Temperature (K) = 328.121915 301.741535 Pressure (GPa) = 0.391868 0.026822 Cell parameter : a (A) = 9.171879 9.146800 Cell parameter : b (A) = 9.128385 9.152070 Cell parameter : c (A) = 8.924754 9.121652 Cell angle : alpha (o) = 99.850334 95.416049 Cell angle : beta (o) = 92.545920 94.838533 Cell angle : gamma (o) = 90.790927 94.244006 Cell volume : (A**3) = 735.303972 748.765845 ** Time : 0.76000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.448638 1.365660 Potential energy (eV) = -1538.984110 -1538.940682 Total energy (eV) = -1537.535472 -1537.575022 Temperature (K) = 320.204460 301.863002 Pressure (GPa) = -0.167463 0.025297 Cell parameter : a (A) = 9.203251 9.147171 Cell parameter : b (A) = 9.095973 9.151701 Cell parameter : c (A) = 9.001294 9.120860 Cell angle : alpha (o) = 99.249986 95.441272 Cell angle : beta (o) = 93.518292 94.829847 Cell angle : gamma (o) = 90.526114 94.219546 Cell volume : (A**3) = 742.182063 748.722531 ** Time : 0.76500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.425525 1.366051 Potential energy (eV) = -1538.924819 -1538.940578 Total energy (eV) = -1537.499294 -1537.574527 Temperature (K) = 315.095407 301.949488 Pressure (GPa) = -0.718523 0.020212 Cell parameter : a (A) = 9.229549 9.147710 Cell parameter : b (A) = 9.062783 9.151119 Cell parameter : c (A) = 9.082642 9.120610 Cell angle : alpha (o) = 98.576919 95.461766 Cell angle : beta (o) = 94.449400 94.827361 Cell angle : gamma (o) = 90.338985 94.194183 Cell volume : (A**3) = 748.843065 748.723318 ** Time : 0.77000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.434752 1.366497 Potential energy (eV) = -1538.752972 -1538.939360 Total energy (eV) = -1537.318220 -1537.572862 Temperature (K) = 317.134975 302.048095 Pressure (GPa) = -1.128177 0.012608 Cell parameter : a (A) = 9.247730 9.148359 Cell parameter : b (A) = 9.027176 9.150315 Cell parameter : c (A) = 9.161568 9.120876 Cell angle : alpha (o) = 97.807495 95.476998 Cell angle : beta (o) = 95.313860 94.830520 Cell angle : gamma (o) = 90.253649 94.168595 Cell volume : (A**3) = 754.357459 748.759904 ** Time : 0.77500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.459366 1.367096 Potential energy (eV) = -1538.488428 -1538.936450 Total energy (eV) = -1537.029061 -1537.569354 Temperature (K) = 322.575660 302.180531 Pressure (GPa) = -1.309366 0.004019 Cell parameter : a (A) = 9.255738 9.149052 Cell parameter : b (A) = 8.988410 9.149270 Cell parameter : c (A) = 9.231893 9.121592 Cell angle : alpha (o) = 96.928380 95.486362 Cell angle : beta (o) = 96.096648 94.838688 Cell angle : gamma (o) = 90.289977 94.143572 Cell volume : (A**3) = 757.996473 748.819495 ** Time : 0.78000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471808 1.367768 Potential energy (eV) = -1538.135757 -1538.931318 Total energy (eV) = -1536.663949 -1537.563550 Temperature (K) = 325.325912 302.328899 Pressure (GPa) = -1.241175 -0.003970 Cell parameter : a (A) = 9.253288 9.149720 Cell parameter : b (A) = 8.946995 9.147973 Cell parameter : c (A) = 9.289516 9.122669 Cell angle : alpha (o) = 95.939544 95.489267 Cell angle : beta (o) = 96.793005 94.851216 Cell angle : gamma (o) = 90.461049 94.119966 Cell volume : (A**3) = 759.411959 748.887395 ** Time : 0.78500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466062 1.368394 Potential energy (eV) = -1537.683258 -1538.923368 Total energy (eV) = -1536.217196 -1537.554975 Temperature (K) = 324.055688 302.467286 Pressure (GPa) = -0.965118 -0.010096 Cell parameter : a (A) = 9.242054 9.150308 Cell parameter : b (A) = 8.904716 9.146424 Cell parameter : c (A) = 9.332819 9.124007 Cell angle : alpha (o) = 94.854427 95.485224 Cell angle : beta (o) = 97.406714 94.867493 Cell angle : gamma (o) = 90.771004 94.098635 Cell volume : (A**3) = 758.699481 748.949892 ** Time : 0.79000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.454951 1.368941 Potential energy (eV) = -1537.128161 -1538.912006 Total energy (eV) = -1535.673210 -1537.543065 Temperature (K) = 321.599754 302.588378 Pressure (GPa) = -0.570379 -0.013674 Cell parameter : a (A) = 9.225258 9.150783 Cell parameter : b (A) = 8.864275 9.144638 Cell parameter : c (A) = 9.362439 9.125516 Cell angle : alpha (o) = 93.698145 95.473913 Cell angle : beta (o) = 97.947768 94.886989 Cell angle : gamma (o) = 91.213749 94.080376 Cell volume : (A**3) = 756.331458 748.996611 ** Time : 0.79500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.445683 1.369424 Potential energy (eV) = -1536.494797 -1538.896804 Total energy (eV) = -1535.049114 -1537.527380 Temperature (K) = 319.551172 302.695062 Pressure (GPa) = -0.170344 -0.014719 Cell parameter : a (A) = 9.206851 9.151135 Cell parameter : b (A) = 8.828621 9.142651 Cell parameter : c (A) = 9.380548 9.127120 Cell angle : alpha (o) = 92.504419 95.455237 Cell angle : beta (o) = 98.429829 94.909271 Cell angle : gamma (o) = 91.773170 94.065866 Cell volume : (A**3) = 752.990045 749.021727 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.433024 1.369822 Potential energy (eV) = -1535.833562 -1538.877658 Total energy (eV) = -1534.400538 -1537.507837 Temperature (K) = 316.753060 302.782925 Pressure (GPa) = 0.131222 -0.013878 Cell parameter : a (A) = 9.190594 9.151382 Cell parameter : b (A) = 8.800158 9.140510 Cell parameter : c (A) = 9.389881 9.128762 Cell angle : alpha (o) = 91.311881 95.429341 Cell angle : beta (o) = 98.867587 94.934010 Cell angle : gamma (o) = 92.424962 94.055610 Cell volume : (A**3) = 749.358835 749.023834 ** Time : 0.80500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.410480 1.370074 Potential energy (eV) = -1535.210741 -1538.854883 Total energy (eV) = -1533.800261 -1537.484808 Temperature (K) = 311.770050 302.838745 Pressure (GPa) = 0.273497 -0.012156 Cell parameter : a (A) = 9.179273 9.151555 Cell parameter : b (A) = 8.780093 9.138271 Cell parameter : c (A) = 9.392818 9.130402 Cell angle : alpha (o) = 90.160383 95.396614 Cell angle : beta (o) = 99.274284 94.960968 Cell angle : gamma (o) = 93.139414 94.049919 Cell volume : (A**3) = 745.944223 749.004706 ** Time : 0.81000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.377917 1.370123 Potential energy (eV) = -1534.699288 -1538.829231 Total energy (eV) = -1533.321371 -1537.459108 Temperature (K) = 304.572229 302.849446 Pressure (GPa) = 0.255294 -0.010553 Cell parameter : a (A) = 9.174258 9.151695 Cell parameter : b (A) = 8.768154 9.135987 Cell parameter : c (A) = 9.390821 9.132010 Cell angle : alpha (o) = 89.087692 95.357670 Cell angle : beta (o) = 99.659700 94.989973 Cell angle : gamma (o) = 93.884222 94.048896 Cell volume : (A**3) = 742.980974 748.967522 ** Time : 0.81500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338865 1.369931 Potential energy (eV) = -1534.370641 -1538.801877 Total energy (eV) = -1533.031777 -1537.431947 Temperature (K) = 295.940313 302.807058 Pressure (GPa) = 0.128686 -0.009735 Cell parameter : a (A) = 9.175466 9.151841 Cell parameter : b (A) = 8.762774 9.133697 Cell parameter : c (A) = 9.384323 9.133558 Cell angle : alpha (o) = 88.126646 95.313308 Cell angle : beta (o) = 100.028794 95.020886 Cell angle : gamma (o) = 94.626876 94.052442 Cell volume : (A**3) = 740.439640 748.915204 ** Time : 0.82000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.295816 1.369479 Potential energy (eV) = -1534.283784 -1538.774328 Total energy (eV) = -1532.987968 -1537.404849 Temperature (K) = 286.424787 302.707167 Pressure (GPa) = -0.024969 -0.009858 Cell parameter : a (A) = 9.181683 9.152023 Cell parameter : b (A) = 8.761646 9.131429 Cell parameter : c (A) = 9.373023 9.135018 Cell angle : alpha (o) = 87.302812 95.264464 Cell angle : beta (o) = 100.381111 95.053570 Cell angle : gamma (o) = 95.336675 94.060273 Cell volume : (A**3) = 738.117193 748.849363 ** Time : 0.82500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.249429 1.368751 Potential energy (eV) = -1534.471596 -1538.748251 Total energy (eV) = -1533.222167 -1537.379500 Temperature (K) = 276.171482 302.546344 Pressure (GPa) = -0.124997 -0.010588 Cell parameter : a (A) = 9.191100 9.152260 Cell parameter : b (A) = 8.762460 9.129192 Cell parameter : c (A) = 9.356410 9.136360 Cell angle : alpha (o) = 86.632821 95.212151 Cell angle : beta (o) = 100.710970 95.087857 Cell angle : gamma (o) = 95.986505 94.071947 Cell volume : (A**3) = 735.770154 748.770095 ** Time : 0.83000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.200297 1.367737 Potential energy (eV) = -1534.928977 -1538.725243 Total energy (eV) = -1533.728680 -1537.357507 Temperature (K) = 265.311537 302.322038 Pressure (GPa) = -0.117362 -0.011267 Cell parameter : a (A) = 9.201889 9.152559 Cell parameter : b (A) = 8.763599 9.126990 Cell parameter : c (A) = 9.334302 9.137552 Cell angle : alpha (o) = 86.123578 95.157400 Cell angle : beta (o) = 101.008384 95.123523 Cell angle : gamma (o) = 96.554309 94.086901 Cell volume : (A**3) = 733.243183 748.676559 ** Time : 0.83500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150609 1.366436 Potential energy (eV) = -1535.608656 -1538.706581 Total energy (eV) = -1534.458047 -1537.340145 Temperature (K) = 254.328588 302.034652 Pressure (GPa) = 0.009527 -0.011184 Cell parameter : a (A) = 9.212651 9.152919 Cell parameter : b (A) = 8.764580 9.124820 Cell parameter : c (A) = 9.307205 9.138568 Cell angle : alpha (o) = 85.772519 95.101204 Cell angle : beta (o) = 101.260527 95.160272 Cell angle : gamma (o) = 97.024050 94.104489 Cell volume : (A**3) = 730.552394 748.568031 ** Time : 0.84000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.105035 1.364880 Potential energy (eV) = -1536.428798 -1538.693023 Total energy (eV) = -1535.323763 -1537.328142 Temperature (K) = 244.255016 301.690726 Pressure (GPa) = 0.221234 -0.009841 Cell parameter : a (A) = 9.222631 9.153334 Cell parameter : b (A) = 8.766130 9.122685 Cell parameter : c (A) = 9.276386 9.139388 Cell angle : alpha (o) = 85.569019 95.044464 Cell angle : beta (o) = 101.453642 95.197732 Cell angle : gamma (o) = 97.386026 94.124022 Cell volume : (A**3) = 727.898900 748.445001 ** Time : 0.84500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.070820 1.363140 Potential energy (eV) = -1537.290708 -1538.684725 Total energy (eV) = -1536.219887 -1537.321585 Temperature (K) = 236.692209 301.306119 Pressure (GPa) = 0.446374 -0.007172 Cell parameter : a (A) = 9.231682 9.153797 Cell parameter : b (A) = 8.769856 9.120597 Cell parameter : c (A) = 9.243633 9.140005 Cell angle : alpha (o) = 85.496951 94.987970 Cell angle : beta (o) = 101.575270 95.235469 Cell angle : gamma (o) = 97.636647 94.144807 Cell volume : (A**3) = 725.609830 748.309881 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.056103 1.361334 Potential energy (eV) = -1538.097428 -1538.681270 Total energy (eV) = -1537.041326 -1537.319936 Temperature (K) = 233.439099 300.906901 Pressure (GPa) = 0.598171 -0.003627 Cell parameter : a (A) = 9.240028 9.154305 Cell parameter : b (A) = 8.777613 9.118580 Cell parameter : c (A) = 9.210775 9.140422 Cell angle : alpha (o) = 85.538108 94.932383 Cell angle : beta (o) = 101.616626 95.273005 Cell angle : gamma (o) = 97.777883 94.166178 Cell volume : (A**3) = 724.025845 748.167034 ** Time : 0.85500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.065848 1.359606 Potential energy (eV) = -1538.763127 -1538.681749 Total energy (eV) = -1537.697279 -1537.322143 Temperature (K) = 235.593236 300.524950 Pressure (GPa) = 0.605045 -0.000071 Cell parameter : a (A) = 9.247941 9.154852 Cell parameter : b (A) = 8.790742 9.116662 Cell parameter : c (A) = 9.179131 9.140648 Cell angle : alpha (o) = 85.675697 94.878250 Cell angle : beta (o) = 101.574593 95.309857 Cell angle : gamma (o) = 97.816516 94.187525 Cell volume : (A**3) = 723.371054 748.022028 ** Time : 0.86000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.098605 1.358089 Potential energy (eV) = -1539.215391 -1538.684852 Total energy (eV) = -1538.116785 -1537.326763 Temperature (K) = 242.833793 300.189536 Pressure (GPa) = 0.441438 0.002496 Cell parameter : a (A) = 9.255420 9.155437 Cell parameter : b (A) = 8.809435 9.114876 Cell parameter : c (A) = 9.149088 9.140697 Cell angle : alpha (o) = 85.896778 94.826032 Cell angle : beta (o) = 101.452394 95.345569 Cell angle : gamma (o) = 97.762999 94.208312 Cell volume : (A**3) = 723.649283 747.880326 ** Time : 0.86500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.151297 1.356894 Potential energy (eV) = -1539.405622 -1538.689018 Total energy (eV) = -1538.254324 -1537.332124 Temperature (K) = 254.480741 299.925324 Pressure (GPa) = 0.148440 0.003337 Cell parameter : a (A) = 9.261994 9.156053 Cell parameter : b (A) = 8.832446 9.113244 Cell parameter : c (A) = 9.120000 9.140577 Cell angle : alpha (o) = 86.192893 94.776130 Cell angle : beta (o) = 101.258189 95.379746 Cell angle : gamma (o) = 97.629596 94.228089 Cell volume : (A**3) = 724.608078 747.745805 ** Time : 0.87000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237434 1.356207 Potential energy (eV) = -1539.338220 -1538.692749 Total energy (eV) = -1538.100786 -1537.336542 Temperature (K) = 273.520287 299.773571 Pressure (GPa) = -0.162907 0.002376 Cell parameter : a (A) = 9.266703 9.156689 Cell parameter : b (A) = 8.857316 9.111773 Cell parameter : c (A) = 9.090586 9.140290 Cell angle : alpha (o) = 86.559383 94.728907 Cell angle : beta (o) = 101.001732 95.412057 Cell angle : gamma (o) = 97.427721 94.246477 Cell volume : (A**3) = 725.800332 747.619681 ** Time : 0.87500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.404678 1.356484 Potential energy (eV) = -1539.108595 -1538.695125 Total energy (eV) = -1537.703917 -1537.338641 Temperature (K) = 310.487579 299.834794 Pressure (GPa) = -0.330644 0.000470 Cell parameter : a (A) = 9.268339 9.157327 Cell parameter : b (A) = 8.881144 9.110455 Cell parameter : c (A) = 9.059850 9.139830 Cell angle : alpha (o) = 86.994910 94.684713 Cell angle : beta (o) = 100.690629 95.442220 Cell angle : gamma (o) = 97.164846 94.263154 Cell volume : (A**3) = 726.753416 747.500445 ** Time : 0.88000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.670360 1.358267 Potential energy (eV) = -1538.902047 -1538.696301 Total energy (eV) = -1537.231686 -1537.338034 Temperature (K) = 369.213471 300.228991 Pressure (GPa) = -0.199811 -0.000669 Cell parameter : a (A) = 9.265950 9.157944 Cell parameter : b (A) = 8.901761 9.109269 Cell parameter : c (A) = 9.028403 9.139197 Cell angle : alpha (o) = 87.502171 94.643903 Cell angle : beta (o) = 100.328467 95.469983 Cell angle : gamma (o) = 96.841800 94.277805 Cell volume : (A**3) = 727.219825 747.385215 ** Time : 0.88500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.830138 1.360933 Potential energy (eV) = -1538.877525 -1538.697325 Total energy (eV) = -1537.047387 -1537.336392 Temperature (K) = 404.530392 300.818264 Pressure (GPa) = 0.254167 0.000771 Cell parameter : a (A) = 9.259487 9.158518 Cell parameter : b (A) = 8.918950 9.108194 Cell parameter : c (A) = 8.999547 9.138408 Cell angle : alpha (o) = 88.088108 94.606864 Cell angle : beta (o) = 99.916630 95.495105 Cell angle : gamma (o) = 96.451856 94.290088 Cell volume : (A**3) = 727.411122 747.272367 ** Time : 0.89000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.663847 1.362635 Potential energy (eV) = -1539.013875 -1538.699103 Total energy (eV) = -1537.350028 -1537.336468 Temperature (K) = 367.773877 301.194419 Pressure (GPa) = 0.841780 0.005495 Cell parameter : a (A) = 9.250199 9.159033 Cell parameter : b (A) = 8.934958 9.107221 Cell parameter : c (A) = 8.978970 9.137513 Cell angle : alpha (o) = 88.760352 94.574019 Cell angle : beta (o) = 99.458962 95.517374 Cell angle : gamma (o) = 95.984433 94.299607 Cell volume : (A**3) = 728.025993 747.164241 ** Time : 0.89500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407746 1.362887 Potential energy (eV) = -1539.193456 -1538.701865 Total energy (eV) = -1537.785710 -1537.338978 Temperature (K) = 311.165624 301.250124 Pressure (GPa) = 1.278066 0.012590 Cell parameter : a (A) = 9.240350 9.159487 Cell parameter : b (A) = 8.953638 9.106363 Cell parameter : c (A) = 8.972616 9.136591 Cell angle : alpha (o) = 89.521588 94.545793 Cell angle : beta (o) = 98.964076 95.536629 Cell angle : gamma (o) = 95.434247 94.305945 Cell volume : (A**3) = 729.969022 747.068178 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.318163 1.362639 Potential energy (eV) = -1539.376057 -1538.705610 Total energy (eV) = -1538.057894 -1537.342972 Temperature (K) = 291.364315 301.195203 Pressure (GPa) = 1.337886 0.019885 Cell parameter : a (A) = 9.232195 9.159891 Cell parameter : b (A) = 8.978545 9.105653 Cell parameter : c (A) = 8.984281 9.135745 Cell angle : alpha (o) = 90.366953 94.522577 Cell angle : beta (o) = 98.441707 95.552768 Cell angle : gamma (o) = 94.808389 94.308737 Cell volume : (A**3) = 733.928750 746.995181 ** Time : 0.90500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.376737 1.362716 Potential energy (eV) = -1539.561772 -1538.710341 Total energy (eV) = -1538.185035 -1537.347624 Temperature (K) = 304.311437 301.212420 Pressure (GPa) = 0.946830 0.024843 Cell parameter : a (A) = 9.226613 9.160260 Cell parameter : b (A) = 9.011095 9.105130 Cell parameter : c (A) = 9.014269 9.135074 Cell angle : alpha (o) = 91.284334 94.504686 Cell angle : beta (o) = 97.897298 95.565722 Cell angle : gamma (o) = 94.125540 94.307725 Cell volume : (A**3) = 740.036020 746.956733 ** Time : 0.91000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.448119 1.363186 Potential energy (eV) = -1539.708074 -1538.715823 Total energy (eV) = -1538.259955 -1537.352637 Temperature (K) = 320.089611 301.316141 Pressure (GPa) = 0.201834 0.025562 Cell parameter : a (A) = 9.222261 9.160600 Cell parameter : b (A) = 9.049708 9.104826 Cell parameter : c (A) = 9.059213 9.134657 Cell angle : alpha (o) = 92.255973 94.492331 Cell angle : beta (o) = 97.329312 95.575412 Cell angle : gamma (o) = 93.412461 94.302806 Cell volume : (A**3) = 747.721084 746.960933 ** Time : 0.91500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.453563 1.363680 Potential energy (eV) = -1539.753927 -1538.721495 Total energy (eV) = -1538.300364 -1537.357816 Temperature (K) = 321.292927 301.425303 Pressure (GPa) = -0.675490 0.021459 Cell parameter : a (A) = 9.215768 9.160902 Cell parameter : b (A) = 9.090253 9.104746 Cell parameter : c (A) = 9.112795 9.134538 Cell angle : alpha (o) = 93.261388 94.485604 Cell angle : beta (o) = 96.730218 95.581722 Cell angle : gamma (o) = 92.702686 94.294062 Cell volume : (A**3) = 755.807670 747.009276 ** Time : 0.92000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.423795 1.364006 Potential energy (eV) = -1539.674314 -1538.726674 Total energy (eV) = -1538.250519 -1537.362667 Temperature (K) = 314.713167 301.497520 Pressure (GPa) = -1.424544 0.013404 Cell parameter : a (A) = 9.202867 9.161130 Cell parameter : b (A) = 9.127509 9.104870 Cell parameter : c (A) = 9.167200 9.134715 Cell angle : alpha (o) = 94.281010 94.484492 Cell angle : beta (o) = 96.090344 95.584486 Cell angle : gamma (o) = 92.036225 94.281791 Cell volume : (A**3) = 762.821926 747.095214 ** Time : 0.92500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407767 1.364243 Potential energy (eV) = -1539.486004 -1538.730778 Total energy (eV) = -1538.078237 -1537.366535 Temperature (K) = 311.170340 301.549806 Pressure (GPa) = -1.840432 0.003303 Cell parameter : a (A) = 9.179970 9.161232 Cell parameter : b (A) = 9.156977 9.105151 Cell parameter : c (A) = 9.215014 9.135149 Cell angle : alpha (o) = 95.298885 94.488895 Cell angle : beta (o) = 95.402353 95.583502 Cell angle : gamma (o) = 91.456649 94.266520 Cell volume : (A**3) = 767.429836 747.205131 ** Time : 0.93000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.412637 1.364503 Potential energy (eV) = -1539.220478 -1538.733411 Total energy (eV) = -1537.807841 -1537.368908 Temperature (K) = 312.246780 301.607316 Pressure (GPa) = -1.833912 -0.006580 Cell parameter : a (A) = 9.145543 9.161147 Cell parameter : b (A) = 9.176341 9.105534 Cell parameter : c (A) = 9.251012 9.135772 Cell angle : alpha (o) = 96.303311 94.498649 Cell angle : beta (o) = 94.663879 95.578558 Cell angle : gamma (o) = 91.004562 94.248982 Cell volume : (A**3) = 768.846211 747.321481 ** Time : 0.93500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.420274 1.364801 Potential energy (eV) = -1538.893184 -1538.734265 Total energy (eV) = -1537.472910 -1537.369464 Temperature (K) = 313.934852 301.673239 Pressure (GPa) = -1.440974 -0.014266 Cell parameter : a (A) = 9.100785 9.160824 Cell parameter : b (A) = 9.186070 9.105965 Cell parameter : c (A) = 9.273217 9.136507 Cell angle : alpha (o) = 97.285590 94.513553 Cell angle : beta (o) = 93.877619 95.569462 Cell angle : gamma (o) = 90.710067 94.230058 Cell volume : (A**3) = 767.053486 747.426999 ** Time : 0.94000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.418619 1.365088 Potential energy (eV) = -1538.497993 -1538.733009 Total energy (eV) = -1537.079374 -1537.367921 Temperature (K) = 313.568967 301.736514 Pressure (GPa) = -0.797161 -0.018510 Cell parameter : a (A) = 9.049414 9.160232 Cell parameter : b (A) = 9.189074 9.106407 Cell parameter : c (A) = 9.282892 9.137286 Cell angle : alpha (o) = 98.237961 94.533364 Cell angle : beta (o) = 93.049906 95.556060 Cell angle : gamma (o) = 90.587645 94.210683 Cell volume : (A**3) = 762.753620 747.508524 ** Time : 0.94500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.412360 1.365338 Potential energy (eV) = -1538.032044 -1538.729300 Total energy (eV) = -1536.619685 -1537.363962 Temperature (K) = 312.185453 301.791799 Pressure (GPa) = -0.094925 -0.019052 Cell parameter : a (A) = 8.996677 9.159366 Cell parameter : b (A) = 9.189643 9.106847 Cell parameter : c (A) = 9.283602 9.138060 Cell angle : alpha (o) = 99.152104 94.557801 Cell angle : beta (o) = 92.189254 95.538246 Cell angle : gamma (o) = 90.635144 94.191765 Cell volume : (A**3) = 757.094735 747.559245 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.409217 1.365569 Potential energy (eV) = -1537.517345 -1538.722921 Total energy (eV) = -1536.108128 -1537.357353 Temperature (K) = 311.490757 301.842847 Pressure (GPa) = 0.467828 -0.016636 Cell parameter : a (A) = 8.947930 9.158254 Cell parameter : b (A) = 9.192096 9.107296 Cell parameter : c (A) = 9.279758 9.138806 Cell angle : alpha (o) = 100.019075 94.586545 Cell angle : beta (o) = 91.305883 95.515970 Cell angle : gamma (o) = 90.836462 94.174106 Cell volume : (A**3) = 751.293603 747.578899 ** Time : 0.95500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.406702 1.365784 Potential energy (eV) = -1536.994333 -1538.713871 Total energy (eV) = -1535.587631 -1537.348087 Temperature (K) = 310.934832 301.890449 Pressure (GPa) = 0.745361 -0.012758 Cell parameter : a (A) = 8.907238 9.156939 Cell parameter : b (A) = 9.199542 9.107779 Cell parameter : c (A) = 9.275118 9.139520 Cell angle : alpha (o) = 100.830301 94.619235 Cell angle : beta (o) = 90.412173 95.489249 Cell angle : gamma (o) = 91.166148 94.158357 Cell volume : (A**3) = 746.287337 747.572137 ** Time : 0.96000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.396396 1.365943 Potential energy (eV) = -1536.501480 -1538.702348 Total energy (eV) = -1535.105085 -1537.336405 Temperature (K) = 308.656801 301.925690 Pressure (GPa) = 0.691206 -0.009156 Cell parameter : a (A) = 8.876427 9.155478 Cell parameter : b (A) = 9.213073 9.108327 Cell parameter : c (A) = 9.271725 9.140208 Cell angle : alpha (o) = 101.578522 94.655481 Cell angle : beta (o) = 89.523358 95.458177 Cell angle : gamma (o) = 91.593951 94.145001 Cell volume : (A**3) = 742.514049 747.545793 ** Time : 0.96500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.374887 1.365990 Potential energy (eV) = -1536.067784 -1538.688697 Total energy (eV) = -1534.692897 -1537.322708 Temperature (K) = 303.902566 301.935933 Pressure (GPa) = 0.370392 -0.007222 Cell parameter : a (A) = 8.854852 9.153921 Cell parameter : b (A) = 9.231573 9.108966 Cell parameter : c (A) = 9.269538 9.140878 Cell angle : alpha (o) = 102.257867 94.694872 Cell angle : beta (o) = 88.657672 95.422941 Cell angle : gamma (o) = 92.088089 94.134343 Cell volume : (A**3) = 739.869120 747.506017 ** Time : 0.97000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345631 1.365885 Potential energy (eV) = -1535.722952 -1538.673410 Total energy (eV) = -1534.377321 -1537.307525 Temperature (K) = 297.435845 301.912737 Pressure (GPa) = -0.072556 -0.007578 Cell parameter : a (A) = 8.839911 9.152302 Cell parameter : b (A) = 9.252161 9.109704 Cell parameter : c (A) = 9.266796 9.141527 Cell angle : alpha (o) = 102.863045 94.736976 Cell angle : beta (o) = 87.835548 95.383831 Cell angle : gamma (o) = 92.617196 94.126523 Cell volume : (A**3) = 737.828131 747.456131 ** Time : 0.97500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.312594 1.365612 Potential energy (eV) = -1535.506895 -1538.657172 Total energy (eV) = -1534.194301 -1537.291560 Temperature (K) = 290.133429 301.852330 Pressure (GPa) = -0.470443 -0.009974 Cell parameter : a (A) = 8.828078 9.150639 Cell parameter : b (A) = 9.271085 9.110532 Cell parameter : c (A) = 9.260906 9.142139 Cell angle : alpha (o) = 103.388273 94.781341 Cell angle : beta (o) = 87.077918 95.341236 Cell angle : gamma (o) = 93.151618 94.121523 Cell volume : (A**3) = 735.681599 747.395749 ** Time : 0.98000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.276135 1.365155 Potential energy (eV) = -1535.462851 -1538.640874 Total energy (eV) = -1534.186716 -1537.275719 Temperature (K) = 282.074601 301.751423 Pressure (GPa) = -0.687376 -0.013469 Cell parameter : a (A) = 8.816102 9.148933 Cell parameter : b (A) = 9.284807 9.111421 Cell parameter : c (A) = 9.249484 9.142687 Cell angle : alpha (o) = 103.826634 94.827491 Cell angle : beta (o) = 86.404086 95.295638 Cell angle : gamma (o) = 93.664735 94.119193 Cell volume : (A**3) = 732.801727 747.321290 ** Time : 0.98500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.234838 1.364493 Potential energy (eV) = -1535.617670 -1538.625528 Total energy (eV) = -1534.382832 -1537.261034 Temperature (K) = 272.946356 301.605204 Pressure (GPa) = -0.653067 -0.016788 Cell parameter : a (A) = 8.802008 9.147172 Cell parameter : b (A) = 9.290929 9.112332 Cell parameter : c (A) = 9.231233 9.143137 Cell angle : alpha (o) = 104.170283 94.874916 Cell angle : beta (o) = 85.829761 95.247588 Cell angle : gamma (o) = 94.134481 94.119270 Cell volume : (A**3) = 728.859579 747.227576 ** Time : 0.99000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.189246 1.363608 Potential energy (eV) = -1535.964507 -1538.612088 Total energy (eV) = -1534.775261 -1537.248480 Temperature (K) = 262.868702 301.409566 Pressure (GPa) = -0.375191 -0.018712 Cell parameter : a (A) = 8.785641 9.145346 Cell parameter : b (A) = 9.288743 9.113223 Cell parameter : c (A) = 9.206417 9.143456 Cell angle : alpha (o) = 104.411444 94.923080 Cell angle : beta (o) = 85.365720 95.197680 Cell angle : gamma (o) = 94.544743 94.121419 Cell volume : (A**3) = 723.931217 747.109917 ** Time : 0.99500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.143620 1.362503 Potential energy (eV) = -1536.459384 -1538.601271 Total energy (eV) = -1535.315764 -1537.238768 Temperature (K) = 252.783733 301.165215 Pressure (GPa) = 0.066814 -0.018424 Cell parameter : a (A) = 8.768618 9.143453 Cell parameter : b (A) = 9.279255 9.114057 Cell parameter : c (A) = 9.176818 9.143624 Cell angle : alpha (o) = 104.543907 94.971426 Cell angle : beta (o) = 85.017452 95.146523 Cell angle : gamma (o) = 94.886230 94.125263 Cell volume : (A**3) = 718.468671 746.965991 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.105534 1.361218 Potential energy (eV) = -1537.031581 -1538.593422 Total energy (eV) = -1535.926047 -1537.232204 Temperature (K) = 244.365343 300.881215 Pressure (GPa) = 0.543631 -0.015750 Cell parameter : a (A) = 8.753753 9.141504 Cell parameter : b (A) = 9.264744 9.114811 Cell parameter : c (A) = 9.145234 9.143632 Cell angle : alpha (o) = 104.564610 95.019392 Cell angle : beta (o) = 84.785889 95.094720 Cell angle : gamma (o) = 95.156509 94.130419 Cell volume : (A**3) = 713.154851 746.796936 Average number of iterations to optimise shell positions : 7.85 Peak dynamic memory used = 0.71 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 11.7390 Calculation of real space energy and derivatives 345.0974 Calculation of three-body energy and derivatives 0.4126 Calculation of matrix inversion 0.2824 Symmetry generation of equivalent positions 0.0030 Molecular dynamics - update of geometry 0.8360 Molecular dynamics - predictor 0.0048 Molecular dynamics - corrector 0.0367 Molecular dynamics - velocity correction 0.0158 Global summation overhead 0.0613 -------------------------------------------------------------------------------- Total CPU time 358.7603 -------------------------------------------------------------------------------- Dump file written as example20.grs Job Finished at 15:29.21 21st December 2016 ******************************************* gulp < ./example21.gin | tee ./example21.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * qok - running with non charge neutral cell is OK * ******************************************************************************** * Example of defect impurity calc : Li substituted into MgO * * Neutralising charge background * ******************************************************************************** Job Started at 15:29.21 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = LiMg3O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Charge on solid = -1.000000 =>neutralising background added Cartesian lattice vectors (Angstroms) : 4.212000 0.000000 0.000000 0.000000 4.212000 0.000000 0.000000 0.000000 4.212000 Cell parameters (Angstroms/Degrees): a = 4.2120 alpha = 90.0000 b = 4.2120 beta = 90.0000 c = 4.2120 gamma = 90.0000 Initial cell volume = 74.724856 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Li c 0.000000 0.000000 0.000000 1.00000 1.000000 2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 5 O c 0.500000 * 0.500000 * 0.500000 * 0.86902 1.000000 6 O c 0.500000 * 0.000000 * 0.000000 * 0.86902 1.000000 7 O c 0.000000 * 0.500000 * 0.000000 * 0.86902 1.000000 8 O c 0.000000 * 0.000000 * 0.500000 * 0.86902 1.000000 9 O s 0.500000 * 0.500000 * 0.500000 * -2.86902 1.000000 10 O s 0.500000 * 0.000000 * 0.000000 * -2.86902 1.000000 11 O s 0.000000 * 0.500000 * 0.000000 * -2.86902 1.000000 12 O s 0.000000 * 0.000000 * 0.500000 * -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Li Core 3 6.94 1.000000 0.680 0.000 1.800 Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 8.000 Li c O s Buckingham 816. 0.261 0.00 0.00 0.000 8.000 O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 10.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 22.67289469 eV Monopole - monopole (real) = -50.15624461 eV Monopole - monopole (recip)= -120.84945668 eV Monopole - monopole (total)= -171.00570129 eV Neutralising energy = -1.12972647 eV -------------------------------------------------------------------------------- Total lattice energy = -149.46253307 eV -------------------------------------------------------------------------------- Total lattice energy = -14420.8497 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 33 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -149.462533 Gnorm: 0.000000 CPU: 0.008 **** Optimisation achieved **** Final energy = -149.46253307 eV Final Gnorm = 0.00000000 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 22.67289469 eV Monopole - monopole (real) = -50.15624461 eV Monopole - monopole (recip)= -120.84945668 eV Monopole - monopole (total)= -171.00570129 eV Neutralising energy = -1.12972647 eV -------------------------------------------------------------------------------- Total lattice energy = -149.46253307 eV -------------------------------------------------------------------------------- Total lattice energy = -14420.8497 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Li c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 0.500000 0.500000 0.000000 3 Mg c 0.500000 0.000000 0.500000 0.000000 4 Mg c 0.500000 0.500000 0.000000 0.000000 5 O c 0.500000 0.500000 0.500000 0.000000 6 O c 0.500000 0.000000 0.000000 0.000000 7 O c 0.000000 0.500000 0.000000 0.000000 8 O c 0.000000 0.000000 0.500000 0.000000 9 O s 0.500000 0.500000 0.500000 0.000000 10 O s 0.500000 0.000000 0.000000 0.000000 11 O s 0.000000 0.500000 0.000000 0.000000 12 O s 0.000000 0.000000 0.500000 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Li c 0.000000 0.000000 0.000000 0.000000 2 Mg c -0.000000 0.000000 0.000000 0.000000 3 Mg c 0.000000 -0.000000 0.000000 0.000000 4 Mg c 0.000000 0.000000 -0.000000 0.000000 5 O c -0.000000 0.000000 0.000000 0.000000 6 O c -0.000000 -0.000000 -0.000000 0.000000 7 O c 0.000000 -0.000000 -0.000000 0.000000 8 O c 0.000000 -0.000000 0.000000 0.000000 9 O s 0.000000 0.000000 0.000000 0.000000 10 O s -0.000000 -0.000000 0.000000 0.000000 11 O s 0.000000 0.000000 -0.000000 0.000000 12 O s -0.000000 -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.0093 seconds Peak dynamic memory used = 0.52 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0006 Calculation of real space energy and derivatives 0.0026 -------------------------------------------------------------------------------- Total CPU time 0.0093 -------------------------------------------------------------------------------- Job Finished at 15:29.21 21st December 2016 ******************************************* gulp < ./example22.gin | tee ./example22.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * noflags - no flags to be read in, assumed to all be zero * * molecule - molecule option activated, Coulomb subtract within molecule * ******************************************************************************** * example of a molecular crystal - urea * * energy surface fit, rather than empirical structure fit * * fit bonded potentials to C to surface from distorting * * C along z axis - energies are not real ones! * ******************************************************************************** Job Started at 15:29.21 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 4 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 5 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Symmetry : Crystal family : Tetragonal Crystal class (Groth - 1921) : Tetragonal Scalenohedral Space group (noncentrosymmetric) : P -4 21 M Patterson group : P 4/m m m Cartesian lattice vectors (Angstroms) : 5.565000 0.000000 0.000000 0.000000 5.565000 0.000000 0.000000 0.000000 4.684000 Cell parameters (Angstroms/Degrees): a = 5.5650 alpha = 90.0000 b = 5.5650 beta = 90.0000 c = 4.6840 gamma = 90.0000 Initial cell volume = 145.059850 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.326000 0.38000 1.000000 2 O c 0.000000 0.500000 0.585300 -0.38000 1.000000 3 N c 0.145900 0.645900 0.176600 -0.83000 1.000000 4 H c 0.257500 0.757500 0.282700 0.41500 1.000000 5 H c 0.144100 0.644100 0.962000 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 3 x 3 y 1.00000 0.5000 3 4 x 4 y 1.00000 0.5000 4 5 x 5 y 1.00000 0.5000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 2 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 5 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Symmetry : Crystal family : Tetragonal Crystal class (Groth - 1921) : Tetragonal Scalenohedral Space group (noncentrosymmetric) : P -4 21 M Patterson group : P 4/m m m Cartesian lattice vectors (Angstroms) : 5.565000 0.000000 0.000000 0.000000 5.565000 0.000000 0.000000 0.000000 4.684000 Cell parameters (Angstroms/Degrees): a = 5.5650 alpha = 90.0000 b = 5.5650 beta = 90.0000 c = 4.6840 gamma = 90.0000 Initial cell volume = 145.059850 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.327000 0.38000 1.000000 2 O c 0.000000 0.500000 0.585300 -0.38000 1.000000 3 N c 0.145900 0.645900 0.176600 -0.83000 1.000000 4 H c 0.257500 0.757500 0.282700 0.41500 1.000000 5 H c 0.144100 0.644100 0.962000 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 3 x 3 y 1.00000 0.5000 3 4 x 4 y 1.00000 0.5000 4 5 x 5 y 1.00000 0.5000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 3 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 5 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Symmetry : Crystal family : Tetragonal Crystal class (Groth - 1921) : Tetragonal Scalenohedral Space group (noncentrosymmetric) : P -4 21 M Patterson group : P 4/m m m Cartesian lattice vectors (Angstroms) : 5.565000 0.000000 0.000000 0.000000 5.565000 0.000000 0.000000 0.000000 4.684000 Cell parameters (Angstroms/Degrees): a = 5.5650 alpha = 90.0000 b = 5.5650 beta = 90.0000 c = 4.6840 gamma = 90.0000 Initial cell volume = 145.059850 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.325000 0.38000 1.000000 2 O c 0.000000 0.500000 0.585300 -0.38000 1.000000 3 N c 0.145900 0.645900 0.176600 -0.83000 1.000000 4 H c 0.257500 0.757500 0.282700 0.41500 1.000000 5 H c 0.144100 0.644100 0.962000 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 3 x 3 y 1.00000 0.5000 3 4 x 4 y 1.00000 0.5000 4 5 x 5 y 1.00000 0.5000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 4 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 5 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Symmetry : Crystal family : Tetragonal Crystal class (Groth - 1921) : Tetragonal Scalenohedral Space group (noncentrosymmetric) : P -4 21 M Patterson group : P 4/m m m Cartesian lattice vectors (Angstroms) : 5.565000 0.000000 0.000000 0.000000 5.565000 0.000000 0.000000 0.000000 4.684000 Cell parameters (Angstroms/Degrees): a = 5.5650 alpha = 90.0000 b = 5.5650 beta = 90.0000 c = 4.6840 gamma = 90.0000 Initial cell volume = 145.059850 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.328000 0.38000 1.000000 2 O c 0.000000 0.500000 0.585300 -0.38000 1.000000 3 N c 0.145900 0.645900 0.176600 -0.83000 1.000000 4 H c 0.257500 0.757500 0.282700 0.41500 1.000000 5 H c 0.144100 0.644100 0.962000 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 3 x 3 y 1.00000 0.5000 3 4 x 4 y 1.00000 0.5000 4 5 x 5 y 1.00000 0.5000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.380000 0.770 0.000 1.530 O Core 8 16.00 -0.380000 0.730 0.000 1.360 N Core 7 14.01 -0.830000 0.750 0.000 1.480 H Core 1 1.01 0.415000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.23 0.00 0.000 1.600 C c N c Morse 4.21 2.00 1.32 0.00 0.000 1.600 H c N c Morse 3.82 2.28 1.03 0.00 0.000 1.600 -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 40.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 40.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 40.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 40.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 40.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 40.000 -------------------------------------------------------------------------------- Energy shifts for configurations : -------------------------------------------------------------------------------- Configuration Energy (eV) Scale Factor -------------------------------------------------------------------------------- 1 1.00000 1.000 2 1.00000 1.000 3 1.00000 1.000 4 1.00000 1.000 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 0.00 0.00 0.00 1.60 1.60 3.00 N c H c C c 3.252 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.60 2.60 N c H c H c 2.862 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.40 2.30 C c N c N c 8.846 0.0000 0.0000 118.000 0.00 0.00 0.00 1.60 1.60 2.80 -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 1.40 1.40 1.30 0.00 N c C c N c H c 0.2170E-02 - 2 0.00 1.60 1.60 1.30 0.00 O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- Number of variables = 2 Number of observables = 4 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Energy -3.357918 100.0000 1 2 Energy -3.085802 100.0000 2 3 Energy -3.113013 100.0000 3 4 Energy -2.541568 100.0000 4 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 1.000000 Energy shift 0 2 1.230000 Morse r0 -------------------------------------------------------------------------------- Symmetry constraints used for fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Dumpfile to be written after every cycle Start of fitting : Cycle: 0 Sum sqs: 1333599.933571 Gnorm: 123564.333686 CPU: 0.082 ** Hessian calculated ** Cycle: 1 Sum sqs: 152463.689513 Gnorm:4747904.341205 CPU: 0.216 Cycle: 2 Sum sqs: 495.750738 Gnorm: 7489.129724 CPU: 0.293 Cycle: 3 Sum sqs: 416.050276 Gnorm: 60621.156467 CPU: 0.388 Cycle: 4 Sum sqs: 357.409736 Gnorm: 72468.333171 CPU: 0.475 Cycle: 5 Sum sqs: 291.123053 Gnorm: 10492.110420 CPU: 0.553 Cycle: 6 Sum sqs: 266.355826 Gnorm: 1167.226408 CPU: 0.682 Cycle: 7 Sum sqs: 236.771207 Gnorm: 31215.534334 CPU: 0.786 Cycle: 8 Sum sqs: 223.894987 Gnorm: 44132.881496 CPU: 0.872 Cycle: 9 Sum sqs: 119.917068 Gnorm: 17907.671364 CPU: 0.993 Cycle: 10 Sum sqs: 115.870876 Gnorm: 4400.110036 CPU: 1.070 Cycle: 11 Sum sqs: 95.884131 Gnorm: 14062.285349 CPU: 1.200 Cycle: 12 Sum sqs: 87.851585 Gnorm: 21443.036076 CPU: 1.269 Cycle: 13 Sum sqs: 68.383783 Gnorm: 3455.673327 CPU: 1.346 Cycle: 14 Sum sqs: 58.824075 Gnorm: 4142.046219 CPU: 1.476 Cycle: 15 Sum sqs: 55.807721 Gnorm: 11712.034304 CPU: 1.545 Cycle: 16 Sum sqs: 49.463441 Gnorm: 294.023208 CPU: 1.631 Cycle: 17 Sum sqs: 47.212607 Gnorm: 267.230001 CPU: 1.735 Cycle: 18 Sum sqs: 41.430619 Gnorm: 3721.938441 CPU: 1.856 Cycle: 19 Sum sqs: 39.360788 Gnorm: 8742.977422 CPU: 1.925 Cycle: 20 Sum sqs: 35.204240 Gnorm: 442.404437 CPU: 2.003 ** Hessian calculated ** Cycle: 21 Sum sqs: 35.159168 Gnorm: 418.569210 CPU: 2.124 Cycle: 22 Sum sqs: 32.855308 Gnorm: 74.881560 CPU: 2.227 Cycle: 23 Sum sqs: 29.627296 Gnorm: 2167.581301 CPU: 2.322 Cycle: 24 Sum sqs: 28.351569 Gnorm: 6261.411938 CPU: 2.391 Cycle: 25 Sum sqs: 26.332726 Gnorm: 1408.776595 CPU: 2.469 Cycle: 26 Sum sqs: 22.866680 Gnorm: 2430.073349 CPU: 2.555 Cycle: 27 Sum sqs: 21.637864 Gnorm: 4167.482176 CPU: 2.624 Cycle: 28 Sum sqs: 19.212304 Gnorm: 505.306098 CPU: 2.702 Cycle: 29 Sum sqs: 18.282036 Gnorm: 359.972259 CPU: 2.797 Cycle: 30 Sum sqs: 17.646375 Gnorm: 1591.850605 CPU: 2.884 Cycle: 31 Sum sqs: 17.057016 Gnorm: 2042.833210 CPU: 2.962 Cycle: 32 Sum sqs: 16.139547 Gnorm: 367.999001 CPU: 3.031 Cycle: 33 Sum sqs: 15.761678 Gnorm: 294.738783 CPU: 3.117 Cycle: 34 Sum sqs: 15.639569 Gnorm: 946.200018 CPU: 3.187 Cycle: 35 Sum sqs: 15.460701 Gnorm: 3.707149 CPU: 3.264 Cycle: 36 Sum sqs: 15.304680 Gnorm: 231.836859 CPU: 3.351 Cycle: 37 Sum sqs: 15.253787 Gnorm: 459.742038 CPU: 3.420 Cycle: 38 Sum sqs: 15.196989 Gnorm: 31.323378 CPU: 3.499 Cycle: 39 Sum sqs: 15.178262 Gnorm: 91.956125 CPU: 3.584 Cycle: 40 Sum sqs: 15.174735 Gnorm: 7.581046 CPU: 3.662 ** Hessian calculated ** Cycle: 41 Sum sqs: 15.174719 Gnorm: 0.323940 CPU: 3.775 **** Fit completed successfully **** Final sum of squares = 15.174719 Final gradient norm = 0.323940 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 1.000000 55.497959 Energy shift 0 2 1.230000 1.411917 Morse r0 -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 -0.004334 Energy shift 0 2 0.323911 Morse r0 -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Energy -3.35792 -3.12939 5.22267 6.806 2 Energy -3.08580 -2.92870 2.46814 5.091 3 Energy -3.11301 -3.32123 4.33545 -6.689 4 Energy -2.54157 -2.71901 3.14846 -6.981 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Energy -3.35792 -60.77898 -3.12939 2 Energy -3.08580 -60.75533 -2.92870 3 Energy -3.11301 -60.79826 -3.32123 4 Energy -2.54157 -60.72724 -2.71901 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.41 0.00 0.000 1.600 C c N c Morse 4.21 2.00 1.32 0.00 0.000 1.600 H c N c Morse 3.82 2.28 1.03 0.00 0.000 1.600 -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 40.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 40.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 40.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 40.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 40.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 40.000 -------------------------------------------------------------------------------- Energy shifts for configurations : -------------------------------------------------------------------------------- Configuration Energy (eV) Scale Factor -------------------------------------------------------------------------------- 1 55.4980 1.000 2 55.4980 1.000 3 55.4980 1.000 4 55.4980 1.000 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 0.00 0.00 0.00 1.60 1.60 3.00 N c H c C c 3.252 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.60 2.60 N c H c H c 2.862 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.40 2.30 C c N c N c 8.846 0.0000 0.0000 118.000 0.00 0.00 0.00 1.60 1.60 2.80 -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 1.40 1.40 1.30 0.00 N c C c N c H c 0.2170E-02 - 2 0.00 1.60 1.60 1.30 0.00 O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- Total time to end of fitting = 3.7847 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -55.53653289 eV Three-body potentials = 0.00410704 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.81938481 eV Monopole - monopole (recip)= -16.22773784 eV Monopole - monopole (total)= -1.40835304 eV Dispersion (real+recip) = -1.68656695 eV Energy shift = 55.49795941 eV -------------------------------------------------------------------------------- Total lattice energy = -3.12938642 eV -------------------------------------------------------------------------------- Total lattice energy = -301.9380 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 2 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -55.34228529 eV Three-body potentials = 0.00735094 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.82259804 eV Monopole - monopole (recip)= -16.22768625 eV Monopole - monopole (total)= -1.40508821 eV Dispersion (real+recip) = -1.68663536 eV Energy shift = 55.49795941 eV -------------------------------------------------------------------------------- Total lattice energy = -2.92869850 eV -------------------------------------------------------------------------------- Total lattice energy = -282.5746 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 3 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -55.72298346 eV Three-body potentials = 0.00191828 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.81617008 eV Monopole - monopole (recip)= -16.22778555 eV Monopole - monopole (total)= -1.41161547 eV Dispersion (real+recip) = -1.68650942 eV Energy shift = 55.49795941 eV -------------------------------------------------------------------------------- Total lattice energy = -3.32123065 eV -------------------------------------------------------------------------------- Total lattice energy = -320.4480 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 4 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -55.14006971 eV Three-body potentials = 0.01163844 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.82580980 eV Monopole - monopole (recip)= -16.22763078 eV Monopole - monopole (total)= -1.40182098 eV Dispersion (real+recip) = -1.68671462 eV Energy shift = 55.49795941 eV -------------------------------------------------------------------------------- Total lattice energy = -2.71900746 eV -------------------------------------------------------------------------------- Total lattice energy = -262.3427 kJ/(mole unit cells) -------------------------------------------------------------------------------- Peak dynamic memory used = 0.55 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0037 Calculation of reciprocal space energy using symmetry 0.3261 Calculation of real space energy using symmetry 3.0742 Calculation of three-body energy and derivatives 0.0555 Calculation of four-body energy and derivatives 0.1185 Calculation of molecules and connectivity 0.0985 Sum of squares for fitting 0.1334 Symmetry generation of equivalent positions 0.0426 -------------------------------------------------------------------------------- Total CPU time 3.7943 -------------------------------------------------------------------------------- Dump file written as example22.grs Job Finished at 15:29.25 21st December 2016 ******************************************* gulp < ./example23.gin | tee ./example23.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * cost - will calculate the cost function and energy for the lattice * ******************************************************************************** Job Started at 15:29.25 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Ti2O4 Number of irreducible atoms/shells = 6 Total number atoms/shells = 6 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.492300 0.000000 0.000000 0.000000 4.492300 0.000000 0.000000 0.000000 2.893000 Cell parameters (Angstroms/Degrees): a = 4.4923 alpha = 90.0000 b = 4.4923 beta = 90.0000 c = 2.8930 gamma = 90.0000 Initial cell volume = 58.382937 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 4.00000 1.000000 2 Ti2 c 0.502140 0.502350 0.500000 4.00000 1.000000 3 O1 c 0.680070 0.680100 1.000000 -2.00000 1.000000 4 O2 c 0.826070 0.177760 0.500000 -2.00000 1.000000 5 O3 c 0.177950 0.825880 0.500000 -2.00000 1.000000 6 O4 c 0.328240 0.328270 1.000000 -2.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ti1 Core 22 47.88 4.000000 1.470 0.000 2.190 Ti2 Core 22 47.88 4.000000 1.470 0.000 2.190 O1 Core 8 16.00 -2.000000 0.730 0.000 1.360 O2 Core 8 16.00 -2.000000 0.730 0.000 1.360 O3 Core 8 16.00 -2.000000 0.730 0.000 1.360 O4 Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Ti c Buckingham 754. 0.388 0.00 0.00 0.000 10.000 O c O c Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 69.40833212 eV Monopole - monopole (real) = -88.66804953 eV Monopole - monopole (recip)= -204.03904518 eV Monopole - monopole (total)= -292.70709471 eV -------------------------------------------------------------------------------- Total lattice energy = -223.29876259 eV -------------------------------------------------------------------------------- Total lattice energy = -21544.9172 kJ/(mole unit cells) -------------------------------------------------------------------------------- The value of the cost function for this initial structure is 56.8233833 -------------------------------------------------------------------------------- Peak dynamic memory used = 0.47 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0010 -------------------------------------------------------------------------------- Total CPU time 0.0043 -------------------------------------------------------------------------------- Job Finished at 15:29.25 21st December 2016 ******************************************* gulp < ./example24.gin | tee ./example24.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * conv - constant volume calculation * * genetic - use genetic algorithm to search conformation space * * predict - use global minimiser * * optimise - will optimise best possible structures found w.r.t. energy * * cost - will use Pannetier type cost function in global minimisers * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * This version of example24 has been changed by removing the C6 * * term for the O-O interaction. This caused the energy to tend * * to negative infinity for some configurations. * ******************************************************************************** Job Started at 15:29.25 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 2 ******************************************************************************** * Input for Configuration = 1 : rutile * ******************************************************************************** Formula = Ti2O4 Number of irreducible atoms/shells = 6 Total number atoms/shells = 6 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.492300 0.000000 0.000000 0.000000 4.492300 0.000000 0.000000 0.000000 2.893000 Cell parameters (Angstroms/Degrees): a = 4.4923 alpha = 90.0000 b = 4.4923 beta = 90.0000 c = 2.8930 gamma = 90.0000 Initial cell volume = 58.382937 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa ******************************************************************************** * Input for Configuration = 2 : anatase * ******************************************************************************** Formula = Ti4O8 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 3.776000 0.000000 0.000000 0.000000 3.776000 0.000000 0.000000 0.000000 9.486000 Cell parameters (Angstroms/Degrees): a = 3.7760 alpha = 90.0000 b = 3.7760 beta = 90.0000 c = 9.4860 gamma = 90.0000 Initial cell volume = 135.253058 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ti1 Core 22 47.88 4.000000 1.470 0.000 2.190 Ti2 Core 22 47.88 4.000000 1.470 0.000 2.190 O1 Core 8 16.00 -2.000000 0.730 0.000 1.360 O2 Core 8 16.00 -2.000000 0.730 0.000 1.360 O3 Core 8 16.00 -2.000000 0.730 0.000 1.360 O4 Core 8 16.00 -2.000000 0.730 0.000 1.360 Ti3 Core 22 47.88 4.000000 1.470 0.000 2.190 Ti4 Core 22 47.88 4.000000 1.470 0.000 2.190 O5 Core 8 16.00 -2.000000 0.730 0.000 1.360 O6 Core 8 16.00 -2.000000 0.730 0.000 1.360 O7 Core 8 16.00 -2.000000 0.730 0.000 1.360 O8 Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Ti c Buckingham 754. 0.388 0.00 0.00 0.000 10.000 O c O c Buckingham 0.228E+05 0.149 0.00 0.00 0.000 10.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : rutile * ******************************************************************************** Welcome to GULPs General Algorithm for Structure Prediction by Simulated Annealing or Genetics! -------------------------------------------------------------------------------- Maximum number of cycles = 300 Initial #configurations = 100 Maximum #configurations = 100 Will look for 2 best candidates once all cycles completed Difference between best candidates: 0.00000 Tournament probability = 0.9000000 #successful old parents = 2 (trying again) Implementing a one point crossover scheme Crossover probability = 0.5000000 Mutation probability = -1.0000000 Random number seed = -1 COST FUNCTION Will use the following weighted terms to assess the candidate structures Weight Term 1.0000 Bond Valence Discrepancy 0.1000 Cation 1st Coodination Number Discrepancy 0.2000 Anion 1st Coodination Number Discrepancy 1.0000 Coulombic Energy between Cations 1.0000 Coulombic Energy between Anions Start of optimisation : The number of grid points across the unit cell in any one direction has now changed to 16 Thus pmuta has also changed becoming 1.666666666666667E-002 Cycle: 1 Cost fn : Min 45.490000 Max 175.805186 CPU: 0.021 Cycle: 2 Cost fn : Min 45.490000 Max 111.859905 CPU: 0.027 Cycle: 3 Cost fn : Min 45.490000 Max 311.770552 CPU: 0.033 Cycle: 4 Cost fn : Min 45.490000 Max 121.696206 CPU: 0.039 Cycle: 5 Cost fn : Min 41.606838 Max 568.926143 CPU: 0.045 Cycle: 6 Cost fn : Min 39.522863 Max 82.448461 CPU: 0.051 Cycle: 7 Cost fn : Min 38.862953 Max 135.811671 CPU: 0.058 The number of grid points across the unit cell in any one direction has now changed to 32 Thus pmuta has also changed becoming 1.333333333333333E-002 Cycle: 8 Cost fn : Min 37.053700 Max 2900.415065 CPU: 0.064 Cycle: 9 Cost fn : Min 37.053700 Max 231.303744 CPU: 0.070 Cycle: 10 Cost fn : Min 31.704732 Max 7195.847668 CPU: 0.076 Cycle: 11 Cost fn : Min 31.083620 Max 1413.006157 CPU: 0.082 Cycle: 12 Cost fn : Min 29.976146 Max 134.409109 CPU: 0.089 Cycle: 13 Cost fn : Min 29.976146 Max 92.961881 CPU: 0.095 Cycle: 14 Cost fn : Min 29.976146 Max 6856.125057 CPU: 0.101 Cycle: 15 Cost fn : Min 29.976146 Max 3088.656439 CPU: 0.107 The number of grid points across the unit cell in any one direction has now changed to 64 Thus pmuta has also changed becoming 1.111111111111111E-002 Cycle: 16 Cost fn : Min 29.976146 Max 1289.893371 CPU: 0.113 Cycle: 17 Cost fn : Min 26.815241 Max 257.246333 CPU: 0.120 Cycle: 18 Cost fn : Min 26.815241 Max 113.375648 CPU: 0.126 Cycle: 19 Cost fn : Min 26.704405 Max 131.872170 CPU: 0.132 Cycle: 20 Cost fn : Min 26.704405 Max 336.154534 CPU: 0.139 Cycle: 21 Cost fn : Min 26.704405 Max 7074.130722 CPU: 0.145 Cycle: 22 Cost fn : Min 26.687500 Max 229.041914 CPU: 0.151 Cycle: 23 Cost fn : Min 23.984733 Max 379.183708 CPU: 0.157 The number of grid points across the unit cell in any one direction has now changed to 128 Thus pmuta has also changed becoming 9.523809523809525E-003 Cycle: 24 Cost fn : Min 23.984733 Max 1068.886494 CPU: 0.164 Cycle: 25 Cost fn : Min 23.921998 Max 5676.365196 CPU: 0.170 Cycle: 26 Cost fn : Min 23.921998 Max 364.986823 CPU: 0.176 Cycle: 27 Cost fn : Min 23.921998 Max 214.690186 CPU: 0.183 Cycle: 28 Cost fn : Min 23.921998 Max 363.158194 CPU: 0.189 Cycle: 29 Cost fn : Min 23.806027 Max 2662.731772 CPU: 0.195 Cycle: 30 Cost fn : Min 23.606892 Max 539.370496 CPU: 0.202 Cycle: 31 Cost fn : Min 23.606892 Max 137.326633 CPU: 0.208 The number of grid points across the unit cell in any one direction has now changed to 256 Thus pmuta has also changed becoming 8.333333333333333E-003 Cycle: 32 Cost fn : Min 23.606892 Max 5458.842364 CPU: 0.214 Cycle: 33 Cost fn : Min 23.587361 Max 1235.645399 CPU: 0.221 Cycle: 34 Cost fn : Min 23.587361 Max 503.788361 CPU: 0.227 Cycle: 35 Cost fn : Min 23.587361 Max 884.506750 CPU: 0.234 Cycle: 36 Cost fn : Min 23.528548 Max 1045.000236 CPU: 0.240 Cycle: 37 Cost fn : Min 23.410923 Max 1214.354323 CPU: 0.246 Cycle: 38 Cost fn : Min 23.366371 Max 97.118647 CPU: 0.253 Cycle: 39 Cost fn : Min 23.366371 Max 140.400101 CPU: 0.259 Cycle: 40 Cost fn : Min 23.309186 Max 273.751645 CPU: 0.266 Cycle: 41 Cost fn : Min 23.221625 Max 272.748593 CPU: 0.272 Cycle: 42 Cost fn : Min 23.221625 Max 501.249304 CPU: 0.279 Cycle: 43 Cost fn : Min 23.221625 Max 135.503793 CPU: 0.285 Cycle: 44 Cost fn : Min 23.221625 Max 5578.227745 CPU: 0.291 Cycle: 45 Cost fn : Min 23.221625 Max 377.582235 CPU: 0.298 Cycle: 46 Cost fn : Min 23.221625 Max 137.966722 CPU: 0.304 Cycle: 47 Cost fn : Min 23.221625 Max 107.279691 CPU: 0.311 Cycle: 48 Cost fn : Min 23.221625 Max 106.646460 CPU: 0.317 Cycle: 49 Cost fn : Min 23.221625 Max 6131.791925 CPU: 0.324 Cycle: 50 Cost fn : Min 23.221625 Max 328.447949 CPU: 0.330 Cycle: 51 Cost fn : Min 23.142979 Max 1185.860870 CPU: 0.337 Cycle: 52 Cost fn : Min 23.142979 Max 125.975985 CPU: 0.343 Cycle: 53 Cost fn : Min 23.142979 Max 11944.081604 CPU: 0.350 Cycle: 54 Cost fn : Min 23.142979 Max 65.616932 CPU: 0.356 Cycle: 55 Cost fn : Min 23.142979 Max 190.085222 CPU: 0.363 Cycle: 56 Cost fn : Min 23.142979 Max 1775.926867 CPU: 0.369 Cycle: 57 Cost fn : Min 23.142979 Max 225.109172 CPU: 0.376 Cycle: 58 Cost fn : Min 23.089672 Max 73.613330 CPU: 0.382 Cycle: 59 Cost fn : Min 23.089672 Max 135.103407 CPU: 0.389 Cycle: 60 Cost fn : Min 23.089672 Max 3366.253865 CPU: 0.395 Cycle: 61 Cost fn : Min 23.089672 Max 130.836973 CPU: 0.402 Cycle: 62 Cost fn : Min 23.038401 Max 644.765517 CPU: 0.408 Cycle: 63 Cost fn : Min 22.995543 Max 1369.200809 CPU: 0.415 Cycle: 64 Cost fn : Min 22.995543 Max 2382.568174 CPU: 0.421 Cycle: 65 Cost fn : Min 22.995543 Max 119.112725 CPU: 0.428 Cycle: 66 Cost fn : Min 22.995543 Max 590.738085 CPU: 0.434 Cycle: 67 Cost fn : Min 22.970886 Max 352.961003 CPU: 0.441 Cycle: 68 Cost fn : Min 22.970886 Max 4829.438898 CPU: 0.447 Cycle: 69 Cost fn : Min 22.661127 Max 97.529330 CPU: 0.454 Cycle: 70 Cost fn : Min 22.661127 Max 488.428440 CPU: 0.460 Cycle: 71 Cost fn : Min 22.661127 Max 1093.172829 CPU: 0.466 Cycle: 72 Cost fn : Min 22.586693 Max 1409.249475 CPU: 0.473 Cycle: 73 Cost fn : Min 22.586693 Max 272.263120 CPU: 0.479 Cycle: 74 Cost fn : Min 22.292607 Max 4323.564453 CPU: 0.486 Cycle: 75 Cost fn : Min 22.292607 Max 8292.010817 CPU: 0.492 Cycle: 76 Cost fn : Min 22.292607 Max 122.064233 CPU: 0.499 Cycle: 77 Cost fn : Min 22.292607 Max 836.326238 CPU: 0.505 Cycle: 78 Cost fn : Min 22.292607 Max 272.449424 CPU: 0.512 Cycle: 79 Cost fn : Min 22.274186 Max 101.042464 CPU: 0.518 Cycle: 80 Cost fn : Min 22.274186 Max 101.682073 CPU: 0.525 Cycle: 81 Cost fn : Min 22.261131 Max 5406.181383 CPU: 0.531 Cycle: 82 Cost fn : Min 22.261131 Max 6754.657415 CPU: 0.537 Cycle: 83 Cost fn : Min 21.894413 Max 164.975465 CPU: 0.544 Cycle: 84 Cost fn : Min 21.894413 Max 103.605080 CPU: 0.550 Cycle: 85 Cost fn : Min 21.894413 Max 111.088536 CPU: 0.556 Cycle: 86 Cost fn : Min 21.894413 Max 2387.308847 CPU: 0.563 Cycle: 87 Cost fn : Min 21.894413 Max 183.378012 CPU: 0.569 Cycle: 88 Cost fn : Min 21.894413 Max 131.339290 CPU: 0.576 Cycle: 89 Cost fn : Min 21.791350 Max 88.392186 CPU: 0.582 Cycle: 90 Cost fn : Min 21.791350 Max 152.052769 CPU: 0.589 Cycle: 91 Cost fn : Min 21.791350 Max 292.672946 CPU: 0.595 Cycle: 92 Cost fn : Min 21.791350 Max 1985.146218 CPU: 0.601 Cycle: 93 Cost fn : Min 21.693219 Max 348.358192 CPU: 0.608 Cycle: 94 Cost fn : Min 21.693219 Max 180.323888 CPU: 0.614 Cycle: 95 Cost fn : Min 21.693219 Max 91.470422 CPU: 0.621 Cycle: 96 Cost fn : Min 21.682143 Max 182.424988 CPU: 0.627 Cycle: 97 Cost fn : Min 21.682143 Max 86.533864 CPU: 0.633 Cycle: 98 Cost fn : Min 21.682143 Max 626.587158 CPU: 0.640 Cycle: 99 Cost fn : Min 21.624735 Max 84.925069 CPU: 0.646 Cycle: 100 Cost fn : Min 21.624735 Max 104.474034 CPU: 0.652 Cycle: 101 Cost fn : Min 21.624735 Max 450.905098 CPU: 0.659 Cycle: 102 Cost fn : Min 21.624735 Max 3775.435296 CPU: 0.665 Cycle: 103 Cost fn : Min 21.624735 Max 1545.947999 CPU: 0.672 Cycle: 104 Cost fn : Min 21.624735 Max 180.296611 CPU: 0.678 Cycle: 105 Cost fn : Min 21.624735 Max 87.640317 CPU: 0.685 Cycle: 106 Cost fn : Min 21.624735 Max 73.376457 CPU: 0.691 Cycle: 107 Cost fn : Min 21.574926 Max 187.335144 CPU: 0.697 Cycle: 108 Cost fn : Min 21.574926 Max 86.915875 CPU: 0.704 Cycle: 109 Cost fn : Min 21.574926 Max 82.823412 CPU: 0.710 Cycle: 110 Cost fn : Min 21.574926 Max 3368.636953 CPU: 0.716 Cycle: 111 Cost fn : Min 21.574926 Max 3306.480905 CPU: 0.723 Cycle: 112 Cost fn : Min 21.574926 Max 163.868666 CPU: 0.729 Cycle: 113 Cost fn : Min 21.574926 Max 3373.354129 CPU: 0.735 Cycle: 114 Cost fn : Min 21.574926 Max 7803.405531 CPU: 0.742 Cycle: 115 Cost fn : Min 21.574926 Max 64.270306 CPU: 0.748 Cycle: 116 Cost fn : Min 21.477712 Max 410.844887 CPU: 0.755 Cycle: 117 Cost fn : Min 21.477712 Max 67.915605 CPU: 0.761 Cycle: 118 Cost fn : Min 21.477712 Max 365.983940 CPU: 0.768 Cycle: 119 Cost fn : Min 21.477712 Max 1829.715455 CPU: 0.774 Cycle: 120 Cost fn : Min 21.477712 Max 153.419128 CPU: 0.781 Cycle: 121 Cost fn : Min 21.477712 Max 96.744079 CPU: 0.787 Cycle: 122 Cost fn : Min 21.477712 Max 76.997497 CPU: 0.794 Cycle: 123 Cost fn : Min 21.471647 Max 140.423080 CPU: 0.800 Cycle: 124 Cost fn : Min 21.469232 Max 865.951582 CPU: 0.806 Cycle: 125 Cost fn : Min 21.469232 Max 660.802174 CPU: 0.812 Cycle: 126 Cost fn : Min 21.469232 Max 5894.698146 CPU: 0.819 Cycle: 127 Cost fn : Min 21.466013 Max 1215.364924 CPU: 0.825 Cycle: 128 Cost fn : Min 21.466013 Max 1184.798113 CPU: 0.832 Cycle: 129 Cost fn : Min 21.466013 Max 785.093931 CPU: 0.838 Cycle: 130 Cost fn : Min 21.466013 Max 755.802133 CPU: 0.844 Cycle: 131 Cost fn : Min 21.466013 Max 179.796050 CPU: 0.851 Cycle: 132 Cost fn : Min 21.454267 Max 302.374094 CPU: 0.857 Cycle: 133 Cost fn : Min 21.454267 Max 345.779610 CPU: 0.864 Cycle: 134 Cost fn : Min 21.454267 Max 146.992474 CPU: 0.870 Cycle: 135 Cost fn : Min 21.454267 Max 417.105162 CPU: 0.876 Cycle: 136 Cost fn : Min 21.454267 Max 2033.500240 CPU: 0.883 Cycle: 137 Cost fn : Min 21.454267 Max 9169.632558 CPU: 0.889 Cycle: 138 Cost fn : Min 21.454267 Max 111.871829 CPU: 0.895 Cycle: 139 Cost fn : Min 21.451083 Max 6153.478116 CPU: 0.902 Cycle: 140 Cost fn : Min 21.451083 Max 1384.450123 CPU: 0.908 Cycle: 141 Cost fn : Min 21.448163 Max 419.182316 CPU: 0.914 Cycle: 142 Cost fn : Min 21.448163 Max 431.861364 CPU: 0.921 Cycle: 143 Cost fn : Min 21.448163 Max 222.566395 CPU: 0.927 Cycle: 144 Cost fn : Min 21.448163 Max 169.304734 CPU: 0.933 Cycle: 145 Cost fn : Min 21.448163 Max 6454.063329 CPU: 0.940 Cycle: 146 Cost fn : Min 21.448163 Max 114.694914 CPU: 0.946 Cycle: 147 Cost fn : Min 21.421249 Max 360.005788 CPU: 0.953 Cycle: 148 Cost fn : Min 21.421249 Max 137.039553 CPU: 0.959 Cycle: 149 Cost fn : Min 21.399321 Max 63.253824 CPU: 0.965 Cycle: 150 Cost fn : Min 21.399321 Max 271.717010 CPU: 0.972 Cycle: 151 Cost fn : Min 21.399321 Max 475.195076 CPU: 0.978 Cycle: 152 Cost fn : Min 21.399321 Max 104.606363 CPU: 0.984 Cycle: 153 Cost fn : Min 21.399321 Max 4536.291597 CPU: 0.991 Cycle: 154 Cost fn : Min 21.397912 Max 166.642481 CPU: 0.997 Cycle: 155 Cost fn : Min 21.397912 Max 148.952600 CPU: 1.004 Cycle: 156 Cost fn : Min 21.397912 Max 1068.518974 CPU: 1.010 Cycle: 157 Cost fn : Min 21.397912 Max 3945.345558 CPU: 1.016 Cycle: 158 Cost fn : Min 21.397912 Max 631.639473 CPU: 1.023 Cycle: 159 Cost fn : Min 21.397912 Max 1973.220605 CPU: 1.029 Cycle: 160 Cost fn : Min 21.397912 Max 112.013890 CPU: 1.035 Cycle: 161 Cost fn : Min 21.397912 Max 226.420049 CPU: 1.042 Cycle: 162 Cost fn : Min 21.397912 Max 228.031483 CPU: 1.048 Cycle: 163 Cost fn : Min 21.397912 Max 2949.238933 CPU: 1.055 Cycle: 164 Cost fn : Min 21.397912 Max 84.769123 CPU: 1.062 Cycle: 165 Cost fn : Min 21.397912 Max 235.955413 CPU: 1.067 Cycle: 166 Cost fn : Min 21.397912 Max 481.208010 CPU: 1.074 Cycle: 167 Cost fn : Min 21.397912 Max 1407.455408 CPU: 1.080 Cycle: 168 Cost fn : Min 21.397912 Max 198.857203 CPU: 1.087 Cycle: 169 Cost fn : Min 21.397912 Max 97.042623 CPU: 1.093 Cycle: 170 Cost fn : Min 21.397912 Max 148.637698 CPU: 1.099 Cycle: 171 Cost fn : Min 21.397912 Max 9748.679482 CPU: 1.106 Cycle: 172 Cost fn : Min 21.397912 Max 214.122606 CPU: 1.112 Cycle: 173 Cost fn : Min 21.397912 Max 95.948520 CPU: 1.119 Cycle: 174 Cost fn : Min 21.383720 Max 2776.076447 CPU: 1.125 Cycle: 175 Cost fn : Min 21.383720 Max 7488.572435 CPU: 1.131 Cycle: 176 Cost fn : Min 21.383720 Max 3556.300734 CPU: 1.138 Cycle: 177 Cost fn : Min 21.383720 Max 549.638048 CPU: 1.144 Cycle: 178 Cost fn : Min 21.383720 Max 77.990802 CPU: 1.151 Cycle: 179 Cost fn : Min 21.383720 Max 90.702184 CPU: 1.157 Cycle: 180 Cost fn : Min 21.383720 Max 2097.380396 CPU: 1.163 Cycle: 181 Cost fn : Min 21.383720 Max 203.181926 CPU: 1.170 Cycle: 182 Cost fn : Min 21.383720 Max 192.729364 CPU: 1.176 Cycle: 183 Cost fn : Min 21.383720 Max 3369.477315 CPU: 1.182 Cycle: 184 Cost fn : Min 21.383720 Max 521.241720 CPU: 1.189 Cycle: 185 Cost fn : Min 21.383720 Max 159.964021 CPU: 1.195 Cycle: 186 Cost fn : Min 21.383720 Max 170.167131 CPU: 1.202 Cycle: 187 Cost fn : Min 21.383720 Max 2926.253229 CPU: 1.208 Cycle: 188 Cost fn : Min 21.383720 Max 96.814528 CPU: 1.214 Cycle: 189 Cost fn : Min 21.383720 Max 312.180167 CPU: 1.221 Cycle: 190 Cost fn : Min 21.383720 Max 3332.614900 CPU: 1.227 Cycle: 191 Cost fn : Min 21.383720 Max 1062.527825 CPU: 1.233 Cycle: 192 Cost fn : Min 21.383720 Max 95.849024 CPU: 1.240 Cycle: 193 Cost fn : Min 21.383720 Max 844.419017 CPU: 1.246 Cycle: 194 Cost fn : Min 21.383720 Max 501.145985 CPU: 1.252 Cycle: 195 Cost fn : Min 21.383720 Max 860.859973 CPU: 1.259 Cycle: 196 Cost fn : Min 21.383720 Max 377.854027 CPU: 1.265 Cycle: 197 Cost fn : Min 21.383720 Max 219.997755 CPU: 1.272 Cycle: 198 Cost fn : Min 21.383720 Max 1589.635614 CPU: 1.278 Cycle: 199 Cost fn : Min 21.383720 Max 3518.810487 CPU: 1.284 Cycle: 200 Cost fn : Min 21.383720 Max 68.929602 CPU: 1.291 Cycle: 201 Cost fn : Min 21.383720 Max 150.866585 CPU: 1.297 Cycle: 202 Cost fn : Min 21.383720 Max 1228.532521 CPU: 1.303 Cycle: 203 Cost fn : Min 21.383720 Max 68.947141 CPU: 1.310 Cycle: 204 Cost fn : Min 21.383720 Max 92.527891 CPU: 1.316 Cycle: 205 Cost fn : Min 21.383720 Max 2144.397240 CPU: 1.323 Cycle: 206 Cost fn : Min 21.383720 Max 133.150408 CPU: 1.329 Cycle: 207 Cost fn : Min 21.383720 Max 212.898223 CPU: 1.335 Cycle: 208 Cost fn : Min 21.383720 Max 2724.451778 CPU: 1.342 Cycle: 209 Cost fn : Min 21.383720 Max 129.930637 CPU: 1.348 Cycle: 210 Cost fn : Min 21.383720 Max 171.807120 CPU: 1.354 Cycle: 211 Cost fn : Min 21.383720 Max 112.399176 CPU: 1.361 Cycle: 212 Cost fn : Min 21.383720 Max 210.773158 CPU: 1.367 Cycle: 213 Cost fn : Min 21.383720 Max 2145.837345 CPU: 1.374 Cycle: 214 Cost fn : Min 21.383720 Max 1956.555975 CPU: 1.380 Cycle: 215 Cost fn : Min 21.383720 Max 1103.134901 CPU: 1.386 Cycle: 216 Cost fn : Min 21.383720 Max 1027.857865 CPU: 1.393 Cycle: 217 Cost fn : Min 21.383720 Max 6209.757584 CPU: 1.399 Cycle: 218 Cost fn : Min 21.383720 Max 1177.034458 CPU: 1.405 Cycle: 219 Cost fn : Min 21.383720 Max 688.661544 CPU: 1.412 Cycle: 220 Cost fn : Min 21.381291 Max 990.479666 CPU: 1.418 Cycle: 221 Cost fn : Min 21.381291 Max 2914.226147 CPU: 1.425 Cycle: 222 Cost fn : Min 21.381291 Max 123.797322 CPU: 1.431 Cycle: 223 Cost fn : Min 21.381291 Max 5357.718456 CPU: 1.437 Cycle: 224 Cost fn : Min 21.381291 Max 145.845955 CPU: 1.444 Cycle: 225 Cost fn : Min 21.381291 Max 84.158536 CPU: 1.450 Cycle: 226 Cost fn : Min 21.381291 Max 4599.060761 CPU: 1.456 Cycle: 227 Cost fn : Min 21.381291 Max 99.437283 CPU: 1.463 Cycle: 228 Cost fn : Min 21.381291 Max 743.424037 CPU: 1.469 Cycle: 229 Cost fn : Min 21.381291 Max 1396.410130 CPU: 1.476 Cycle: 230 Cost fn : Min 21.381291 Max 83.050355 CPU: 1.482 Cycle: 231 Cost fn : Min 21.381291 Max 2323.234053 CPU: 1.488 Cycle: 232 Cost fn : Min 21.381291 Max 4262.115546 CPU: 1.495 Cycle: 233 Cost fn : Min 21.381291 Max 481.689986 CPU: 1.501 Cycle: 234 Cost fn : Min 21.381291 Max 100.571525 CPU: 1.507 Cycle: 235 Cost fn : Min 21.381291 Max 144.255324 CPU: 1.514 Cycle: 236 Cost fn : Min 21.381291 Max 68.318899 CPU: 1.520 Cycle: 237 Cost fn : Min 21.381291 Max 306.442025 CPU: 1.527 Cycle: 238 Cost fn : Min 21.381291 Max 265.458603 CPU: 1.533 Cycle: 239 Cost fn : Min 21.381291 Max 3142.759800 CPU: 1.539 Cycle: 240 Cost fn : Min 21.381291 Max 2577.244797 CPU: 1.546 Cycle: 241 Cost fn : Min 21.381291 Max 67.651738 CPU: 1.552 Cycle: 242 Cost fn : Min 21.381291 Max 250.555532 CPU: 1.558 Cycle: 243 Cost fn : Min 21.381291 Max 79.833682 CPU: 1.565 Cycle: 244 Cost fn : Min 21.381291 Max 5803.939767 CPU: 1.571 Cycle: 245 Cost fn : Min 21.381291 Max 122.192619 CPU: 1.578 Cycle: 246 Cost fn : Min 21.381291 Max 98.146492 CPU: 1.584 Cycle: 247 Cost fn : Min 21.381291 Max 169.448515 CPU: 1.590 Cycle: 248 Cost fn : Min 21.381291 Max 116.012063 CPU: 1.597 Cycle: 249 Cost fn : Min 21.381291 Max 711.054613 CPU: 1.603 Cycle: 250 Cost fn : Min 21.381291 Max 116.195878 CPU: 1.610 Cycle: 251 Cost fn : Min 21.381291 Max 69.250554 CPU: 1.616 Cycle: 252 Cost fn : Min 21.381291 Max 79.873415 CPU: 1.622 Cycle: 253 Cost fn : Min 21.381291 Max 184.402533 CPU: 1.629 Cycle: 254 Cost fn : Min 21.381291 Max 180.595791 CPU: 1.635 Cycle: 255 Cost fn : Min 21.381291 Max 3711.657576 CPU: 1.642 Cycle: 256 Cost fn : Min 21.381291 Max 106.803815 CPU: 1.648 Cycle: 257 Cost fn : Min 21.381291 Max 98.086045 CPU: 1.654 Cycle: 258 Cost fn : Min 21.381291 Max 71.172824 CPU: 1.661 Cycle: 259 Cost fn : Min 21.381291 Max 760.484568 CPU: 1.668 Cycle: 260 Cost fn : Min 21.381291 Max 11379.238013 CPU: 1.673 Cycle: 261 Cost fn : Min 21.381291 Max 826.957081 CPU: 1.680 Cycle: 262 Cost fn : Min 21.381291 Max 274.158617 CPU: 1.686 Cycle: 263 Cost fn : Min 21.381291 Max 265.510323 CPU: 1.693 Cycle: 264 Cost fn : Min 21.381291 Max 481.399115 CPU: 1.699 Cycle: 265 Cost fn : Min 21.381291 Max 99.166015 CPU: 1.705 Cycle: 266 Cost fn : Min 21.381291 Max 1137.098946 CPU: 1.712 Cycle: 267 Cost fn : Min 21.381291 Max 140.160697 CPU: 1.718 Cycle: 268 Cost fn : Min 21.381291 Max 2795.000440 CPU: 1.724 ************ STUCK ******************************************************* ************ CHANGING GRID SIZE ******************************************* Cycle: 269 Cost fn : Min 21.381291 Max 379.657124 CPU: 1.731 Cycle: 270 Cost fn : Min 21.381291 Max 200.075055 CPU: 1.737 Cycle: 271 Cost fn : Min 21.381291 Max 16913.396313 CPU: 1.744 The number of grid points across the unit cell in any one direction has now changed to 32 Thus pmuta has also changed becoming 1.333333333333333E-002 Cycle: 272 Cost fn : Min 21.381291 Max 2077.895254 CPU: 1.750 Cycle: 273 Cost fn : Min 21.381291 Max 3626.663288 CPU: 1.757 Cycle: 274 Cost fn : Min 21.381291 Max 120.354906 CPU: 1.764 Cycle: 275 Cost fn : Min 21.381291 Max 407.148724 CPU: 1.769 Cycle: 276 Cost fn : Min 21.381291 Max 74.662190 CPU: 1.775 Cycle: 277 Cost fn : Min 21.381291 Max 31848.372972 CPU: 1.782 Cycle: 278 Cost fn : Min 21.369219 Max 97.173908 CPU: 1.788 Cycle: 279 Cost fn : Min 21.369219 Max 947.684962 CPU: 1.794 The number of grid points across the unit cell in any one direction has now changed to 64 Thus pmuta has also changed becoming 1.111111111111111E-002 Cycle: 280 Cost fn : Min 21.369219 Max 105.804763 CPU: 1.801 Cycle: 281 Cost fn : Min 21.369219 Max 126.899245 CPU: 1.807 Cycle: 282 Cost fn : Min 21.369219 Max 392.421724 CPU: 1.813 Cycle: 283 Cost fn : Min 21.369219 Max 187.996221 CPU: 1.819 Cycle: 284 Cost fn : Min 21.369219 Max 175.748516 CPU: 1.826 Cycle: 285 Cost fn : Min 21.369219 Max 146.102474 CPU: 1.832 Cycle: 286 Cost fn : Min 21.359165 Max 561.343788 CPU: 1.838 Cycle: 287 Cost fn : Min 21.359165 Max 3491.332833 CPU: 1.845 The number of grid points across the unit cell in any one direction has now changed to 128 Thus pmuta has also changed becoming 9.523809523809525E-003 Cycle: 288 Cost fn : Min 21.359165 Max 2998.750910 CPU: 1.851 Cycle: 289 Cost fn : Min 21.359165 Max 3776.049279 CPU: 1.857 Cycle: 290 Cost fn : Min 21.359165 Max 617.909201 CPU: 1.864 Cycle: 291 Cost fn : Min 21.359165 Max 119.586311 CPU: 1.870 Cycle: 292 Cost fn : Min 21.311293 Max 1390.158025 CPU: 1.876 Cycle: 293 Cost fn : Min 21.311293 Max 199.512016 CPU: 1.883 Cycle: 294 Cost fn : Min 21.311293 Max 949.104329 CPU: 1.889 Cycle: 295 Cost fn : Min 21.311293 Max 225.183829 CPU: 1.895 The number of grid points across the unit cell in any one direction has now changed to 256 Thus pmuta has also changed becoming 8.333333333333333E-003 Cycle: 296 Cost fn : Min 21.311293 Max 102.186631 CPU: 1.902 Cycle: 297 Cost fn : Min 21.311293 Max 1287.282441 CPU: 1.908 Cycle: 298 Cost fn : Min 21.311293 Max 2745.062542 CPU: 1.915 Cycle: 299 Cost fn : Min 21.311293 Max 633.292248 CPU: 1.921 Cycle: 300 Cost fn : Min 21.311293 Max 1297.636807 CPU: 1.927 Best configurations from genetic algorithm optimisation : -------------------------------------------------------------------------------- 1 2 -------------------------------------------------------------------------------- Sum of squares = 21.31129 21.31129 -------------------------------------------------------------------------------- 1 Fractional 2 x 0.50000 0.50000 2 Fractional 2 y 0.50000 0.50000 3 Fractional 2 z 0.49609 0.49609 4 Fractional 3 x 0.53516 0.53516 5 Fractional 3 y 0.84766 0.84766 6 Fractional 3 z 0.34375 0.34375 7 Fractional 4 x 0.93750 0.93750 8 Fractional 4 y 0.33984 0.33984 9 Fractional 4 z 0.07422 0.07422 10 Fractional 5 x 0.17188 0.17188 11 Fractional 5 y 0.74609 0.74609 12 Fractional 5 z 0.37500 0.37500 13 Fractional 6 x 0.59375 0.59375 14 Fractional 6 y 0.25000 0.25000 15 Fractional 6 z 0.96875 0.96875 -------------------------------------------------------------------------------- Time for Global Optimiser = 1.9220 seconds ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ################################################################################ 0 structures optimised out of 2 ################################################################################ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 8060.71729972 eV Monopole - monopole (real) = 384.94480200 eV Monopole - monopole (recip)= -170.64595353 eV Monopole - monopole (total)= 214.29884847 eV -------------------------------------------------------------------------------- Total lattice energy = 8275.01614819 eV -------------------------------------------------------------------------------- Total lattice energy = 798412.5631 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 15 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of bulk optimisation : Cycle: 0 Energy: 8275.016148 Gnorm: 12319.399116 CPU: 1.924 Cycle: 1 Energy: 3893.499772 Gnorm: 6031.497930 CPU: 1.925 Cycle: 2 Energy: 2295.032964 Gnorm: 2936.532614 CPU: 1.926 Cycle: 3 Energy: 1475.423046 Gnorm: 1878.555855 CPU: 1.927 Cycle: 4 Energy: 1011.286117 Gnorm: 1262.280577 CPU: 1.929 Cycle: 5 Energy: 654.451185 Gnorm: 841.491152 CPU: 1.930 Cycle: 6 Energy: 433.786716 Gnorm: 567.715813 CPU: 1.931 Cycle: 7 Energy: 241.009331 Gnorm: 370.734238 CPU: 1.932 Cycle: 8 Energy: 74.622505 Gnorm: 215.828825 CPU: 1.934 Cycle: 9 Energy: -162.187328 Gnorm: 17.087151 CPU: 1.936 Cycle: 10 Energy: -172.116152 Gnorm: 12.310442 CPU: 1.936 Cycle: 11 Energy: -181.229959 Gnorm: 9.063246 CPU: 1.938 Cycle: 12 Energy: -186.597558 Gnorm: 5.848900 CPU: 1.938 Cycle: 13 Energy: -189.261510 Gnorm: 3.402373 CPU: 1.939 Cycle: 14 Energy: -191.084251 Gnorm: 5.273248 CPU: 1.940 Cycle: 15 Energy: -195.129219 Gnorm: 1.427950 CPU: 1.941 Cycle: 16 Energy: -195.302921 Gnorm: 0.978171 CPU: 1.942 Cycle: 17 Energy: -195.481662 Gnorm: 0.868580 CPU: 1.943 Cycle: 18 Energy: -195.621652 Gnorm: 1.204526 CPU: 1.944 Cycle: 19 Energy: -195.952339 Gnorm: 1.955919 CPU: 1.945 Cycle: 20 Energy: -196.310699 Gnorm: 1.489700 CPU: 1.946 Cycle: 21 Energy: -197.080904 Gnorm: 3.125394 CPU: 1.947 Cycle: 22 Energy: -198.053795 Gnorm: 2.473694 CPU: 1.947 Cycle: 23 Energy: -201.066399 Gnorm: 4.643274 CPU: 1.949 Cycle: 24 Energy: -202.603308 Gnorm: 3.577692 CPU: 1.949 Cycle: 25 Energy: -204.124399 Gnorm: 2.163911 CPU: 1.950 Cycle: 26 Energy: -205.153518 Gnorm: 1.425750 CPU: 1.951 Cycle: 27 Energy: -205.398734 Gnorm: 0.818986 CPU: 1.952 Cycle: 28 Energy: -205.597042 Gnorm: 0.918341 CPU: 1.953 Cycle: 29 Energy: -205.814686 Gnorm: 0.770907 CPU: 1.954 Cycle: 30 Energy: -205.903932 Gnorm: 0.602668 CPU: 1.954 Cycle: 31 Energy: -205.991502 Gnorm: 0.623062 CPU: 1.955 Cycle: 32 Energy: -206.271694 Gnorm: 0.804006 CPU: 1.956 Cycle: 33 Energy: -206.799618 Gnorm: 1.312849 CPU: 1.957 Cycle: 34 Energy: -207.546111 Gnorm: 1.216275 CPU: 1.958 Cycle: 35 Energy: -207.829942 Gnorm: 1.049035 CPU: 1.959 Cycle: 36 Energy: -208.038360 Gnorm: 0.581214 CPU: 1.960 Cycle: 37 Energy: -208.087710 Gnorm: 0.411487 CPU: 1.960 Cycle: 38 Energy: -208.142071 Gnorm: 0.261584 CPU: 1.961 Cycle: 39 Energy: -208.156541 Gnorm: 0.232885 CPU: 1.962 Cycle: 40 Energy: -208.164003 Gnorm: 0.205382 CPU: 1.963 Cycle: 41 Energy: -208.276624 Gnorm: 0.870312 CPU: 1.965 Cycle: 42 Energy: -208.867524 Gnorm: 1.967760 CPU: 1.966 Cycle: 43 Energy: -210.798031 Gnorm: 2.827999 CPU: 1.967 Cycle: 44 Energy: -215.497918 Gnorm: 2.388700 CPU: 1.969 Cycle: 45 Energy: -217.464615 Gnorm: 0.931833 CPU: 1.970 Cycle: 46 Energy: -217.650493 Gnorm: 0.810447 CPU: 1.970 Cycle: 47 Energy: -217.781353 Gnorm: 0.219895 CPU: 1.971 Cycle: 48 Energy: -217.789144 Gnorm: 0.127643 CPU: 1.972 Cycle: 49 Energy: -217.804595 Gnorm: 0.193275 CPU: 1.973 Cycle: 50 Energy: -217.813377 Gnorm: 0.231294 CPU: 1.974 Cycle: 51 Energy: -217.860098 Gnorm: 0.326898 CPU: 1.975 Cycle: 52 Energy: -217.923777 Gnorm: 0.524750 CPU: 1.976 Cycle: 53 Energy: -218.062982 Gnorm: 0.699105 CPU: 1.977 Cycle: 54 Energy: -218.174399 Gnorm: 0.547884 CPU: 1.978 Cycle: 55 Energy: -218.366094 Gnorm: 0.771152 CPU: 1.979 Cycle: 56 Energy: -218.589730 Gnorm: 0.544807 CPU: 1.980 Cycle: 57 Energy: -218.692342 Gnorm: 0.502140 CPU: 1.981 Cycle: 58 Energy: -218.724117 Gnorm: 0.157785 CPU: 1.981 Cycle: 59 Energy: -218.729974 Gnorm: 0.104659 CPU: 1.982 Cycle: 60 Energy: -218.731943 Gnorm: 0.105974 CPU: 1.983 Cycle: 61 Energy: -218.742640 Gnorm: 0.133790 CPU: 1.984 Cycle: 62 Energy: -218.755826 Gnorm: 0.239577 CPU: 1.985 Cycle: 63 Energy: -218.794508 Gnorm: 0.433330 CPU: 1.986 Cycle: 64 Energy: -218.892686 Gnorm: 0.360634 CPU: 1.987 Cycle: 65 Energy: -219.023185 Gnorm: 0.699330 CPU: 1.988 Cycle: 66 Energy: -219.509455 Gnorm: 1.140673 CPU: 1.989 Cycle: 67 Energy: -220.021854 Gnorm: 1.298560 CPU: 1.990 Cycle: 68 Energy: -221.072942 Gnorm: 1.123490 CPU: 1.991 Cycle: 69 Energy: -221.351076 Gnorm: 0.809160 CPU: 1.992 Cycle: 70 Energy: -221.445122 Gnorm: 0.413841 CPU: 1.993 Cycle: 71 Energy: -221.509258 Gnorm: 0.290687 CPU: 1.994 Cycle: 72 Energy: -221.543969 Gnorm: 0.278807 CPU: 1.995 Cycle: 73 Energy: -221.563690 Gnorm: 0.042300 CPU: 1.996 Cycle: 74 Energy: -221.563998 Gnorm: 0.024664 CPU: 1.996 Cycle: 75 Energy: -221.564143 Gnorm: 0.011441 CPU: 1.997 Cycle: 76 Energy: -221.564218 Gnorm: 0.010423 CPU: 1.998 Cycle: 77 Energy: -221.564256 Gnorm: 0.005709 CPU: 1.999 Cycle: 78 Energy: -221.564267 Gnorm: 0.003349 CPU: 2.000 Cycle: 79 Energy: -221.564270 Gnorm: 0.002045 CPU: 2.001 Cycle: 80 Energy: -221.564271 Gnorm: 0.001774 CPU: 2.001 Cycle: 81 Energy: -221.564272 Gnorm: 0.001394 CPU: 2.002 Cycle: 82 Energy: -221.564273 Gnorm: 0.001302 CPU: 2.003 Cycle: 83 Energy: -221.564274 Gnorm: 0.001205 CPU: 2.004 Cycle: 84 Energy: -221.564275 Gnorm: 0.001132 CPU: 2.004 Cycle: 85 Energy: -221.564275 Gnorm: 0.001063 CPU: 2.005 **** Optimisation achieved **** Final energy = -221.56427560 eV Final Gnorm = 0.00099241 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 68.00484428 eV Monopole - monopole (real) = -85.83098245 eV Monopole - monopole (recip)= -203.73813743 eV Monopole - monopole (total)= -289.56911988 eV -------------------------------------------------------------------------------- Total lattice energy = -221.56427560 eV -------------------------------------------------------------------------------- Total lattice energy = -21377.5657 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.500002 0.500001 0.499748 0.000000 3 O1 c 0.690237 0.690209 0.999740 0.000000 4 O2 c 0.309775 0.309798 0.999740 0.000000 5 O3 c 0.190239 0.809794 0.499820 0.000000 6 O4 c 0.809770 0.190211 0.499820 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.000179 0.000095 -0.006814 0.000000 3 O1 c -0.000288 -0.002404 -0.007014 0.000000 4 O2 c 0.001205 0.002883 -0.006993 0.000000 5 O3 c 0.003015 -0.000568 -0.004783 0.000000 6 O4 c -0.002282 0.000924 -0.004800 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.003015 0.002883 0.007014 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 2.0070 seconds ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ################################################################################ 1 structures optimised out of 2 ################################################################################ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 68.00484428 eV Monopole - monopole (real) = -85.83098245 eV Monopole - monopole (recip)= -203.73813743 eV Monopole - monopole (total)= -289.56911988 eV -------------------------------------------------------------------------------- Total lattice energy = -221.56427560 eV -------------------------------------------------------------------------------- Total lattice energy = -21377.5657 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 15 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of bulk optimisation : Cycle: 0 Energy: -221.564276 Gnorm: 0.000992 CPU: 2.007 **** Optimisation achieved **** Final energy = -221.56427560 eV Final Gnorm = 0.00099241 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 68.00484428 eV Monopole - monopole (real) = -85.83098245 eV Monopole - monopole (recip)= -203.73813743 eV Monopole - monopole (total)= -289.56911988 eV -------------------------------------------------------------------------------- Total lattice energy = -221.56427560 eV -------------------------------------------------------------------------------- Total lattice energy = -21377.5657 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.500002 0.500001 0.499748 0.000000 3 O1 c 0.690237 0.690209 0.999740 0.000000 4 O2 c 0.309775 0.309798 0.999740 0.000000 5 O3 c 0.190239 0.809794 0.499820 0.000000 6 O4 c 0.809770 0.190211 0.499820 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.000179 0.000095 -0.006814 0.000000 3 O1 c -0.000288 -0.002404 -0.007014 0.000000 4 O2 c 0.001205 0.002883 -0.006993 0.000000 5 O3 c 0.003015 -0.000568 -0.004783 0.000000 6 O4 c -0.002282 0.000924 -0.004800 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.003015 0.002883 0.007014 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 2.0070 seconds XTL file written for configuration 1 as ruti01_1.xtl XTL file written for configuration 2 as ruti01_2.xtl ******************************************************************************** * Output for configuration 2 : anatase * ******************************************************************************** Maximum number of cycles = 300 Initial #configurations = 100 Maximum #configurations = 100 Will look for 2 best candidates once all cycles completed Difference between best candidates: 0.00000 Tournament probability = 0.9000000 #successful old parents = 2 (trying again) Implementing a one point crossover scheme Crossover probability = 0.5000000 Mutation probability = -1.0000000 Random number seed = -1 COST FUNCTION Will use the following weighted terms to assess the candidate structures Weight Term 1.0000 Bond Valence Discrepancy 0.1000 Cation 1st Coodination Number Discrepancy 0.2000 Anion 1st Coodination Number Discrepancy 1.0000 Coulombic Energy between Cations 1.0000 Coulombic Energy between Anions Start of optimisation : The number of grid points across the unit cell in any one direction has now changed to 16 Thus pmuta has also changed becoming 7.575757575757576E-003 Cycle: 1 Cost fn : Min 252.937699 Max 4039.478943 CPU: 2.088 Cycle: 2 Cost fn : Min 252.937699 Max 910.675436 CPU: 2.115 Cycle: 3 Cost fn : Min 225.893481 Max 2743.877342 CPU: 2.138 Cycle: 4 Cost fn : Min 225.893481 Max 1053.753955 CPU: 2.161 Cycle: 5 Cost fn : Min 225.893481 Max 9455.097843 CPU: 2.184 Cycle: 6 Cost fn : Min 225.893481 Max 12726.785366 CPU: 2.207 Cycle: 7 Cost fn : Min 225.893481 Max 817.294284 CPU: 2.230 The number of grid points across the unit cell in any one direction has now changed to 32 Thus pmuta has also changed becoming 6.060606060606061E-003 Cycle: 8 Cost fn : Min 225.893481 Max 445.848243 CPU: 2.253 Cycle: 9 Cost fn : Min 224.654361 Max 6357.494973 CPU: 2.276 Cycle: 10 Cost fn : Min 223.089553 Max 2758.397480 CPU: 2.299 Cycle: 11 Cost fn : Min 212.654715 Max 382.224610 CPU: 2.322 Cycle: 12 Cost fn : Min 210.551201 Max 9116.869610 CPU: 2.345 Cycle: 13 Cost fn : Min 210.551201 Max 5868.224265 CPU: 2.368 Cycle: 14 Cost fn : Min 210.377570 Max 4023.085651 CPU: 2.391 Cycle: 15 Cost fn : Min 202.352943 Max 418.008788 CPU: 2.414 The number of grid points across the unit cell in any one direction has now changed to 64 Thus pmuta has also changed becoming 5.050505050505051E-003 Cycle: 16 Cost fn : Min 202.352943 Max 388.978411 CPU: 2.437 Cycle: 17 Cost fn : Min 202.352943 Max 444.706395 CPU: 2.460 Cycle: 18 Cost fn : Min 201.866968 Max 3319.645726 CPU: 2.484 Cycle: 19 Cost fn : Min 201.866968 Max 7294.501906 CPU: 2.507 Cycle: 20 Cost fn : Min 199.912023 Max 389.182766 CPU: 2.530 Cycle: 21 Cost fn : Min 199.912023 Max 402.054588 CPU: 2.553 Cycle: 22 Cost fn : Min 198.068920 Max 3554.881624 CPU: 2.577 Cycle: 23 Cost fn : Min 198.068920 Max 1875.226685 CPU: 2.600 The number of grid points across the unit cell in any one direction has now changed to 128 Thus pmuta has also changed becoming 4.329004329004329E-003 Cycle: 24 Cost fn : Min 198.068920 Max 2740.422692 CPU: 2.623 Cycle: 25 Cost fn : Min 197.695296 Max 2784.946559 CPU: 2.646 Cycle: 26 Cost fn : Min 195.535376 Max 15698.402213 CPU: 2.670 Cycle: 27 Cost fn : Min 195.535376 Max 562.912603 CPU: 2.693 Cycle: 28 Cost fn : Min 193.671769 Max 659.511563 CPU: 2.717 Cycle: 29 Cost fn : Min 193.671769 Max 9332.740836 CPU: 2.740 Cycle: 30 Cost fn : Min 193.671769 Max 5592.379378 CPU: 2.764 Cycle: 31 Cost fn : Min 193.671769 Max 6702.923678 CPU: 2.787 The number of grid points across the unit cell in any one direction has now changed to 256 Thus pmuta has also changed becoming 3.787878787878788E-003 Cycle: 32 Cost fn : Min 193.671769 Max 3611.737504 CPU: 2.810 Cycle: 33 Cost fn : Min 193.529971 Max 623.634424 CPU: 2.834 Cycle: 34 Cost fn : Min 193.529971 Max 6205.754433 CPU: 2.857 Cycle: 35 Cost fn : Min 192.040791 Max 2296.278049 CPU: 2.880 Cycle: 36 Cost fn : Min 192.040791 Max 2392.227726 CPU: 2.904 Cycle: 37 Cost fn : Min 192.040791 Max 1466.566532 CPU: 2.927 Cycle: 38 Cost fn : Min 191.891009 Max 387.787502 CPU: 2.951 Cycle: 39 Cost fn : Min 190.817460 Max 2355.365176 CPU: 2.974 Cycle: 40 Cost fn : Min 188.958200 Max 958.298048 CPU: 2.998 Cycle: 41 Cost fn : Min 188.958200 Max 5286.184207 CPU: 3.021 Cycle: 42 Cost fn : Min 188.958200 Max 1288.504181 CPU: 3.045 Cycle: 43 Cost fn : Min 188.958200 Max 2477.716468 CPU: 3.068 Cycle: 44 Cost fn : Min 188.958200 Max 964.917279 CPU: 3.091 Cycle: 45 Cost fn : Min 188.598458 Max 1853.161633 CPU: 3.115 Cycle: 46 Cost fn : Min 187.637844 Max 518.108224 CPU: 3.138 Cycle: 47 Cost fn : Min 187.637844 Max 5513.990701 CPU: 3.162 Cycle: 48 Cost fn : Min 187.637844 Max 349.134450 CPU: 3.185 Cycle: 49 Cost fn : Min 187.637844 Max 292.071558 CPU: 3.209 Cycle: 50 Cost fn : Min 183.659640 Max 372.533472 CPU: 3.232 Cycle: 51 Cost fn : Min 183.659640 Max 306.477281 CPU: 3.255 Cycle: 52 Cost fn : Min 183.659640 Max 1396.002391 CPU: 3.279 Cycle: 53 Cost fn : Min 183.659640 Max 9911.374558 CPU: 3.302 Cycle: 54 Cost fn : Min 182.906768 Max 314.325967 CPU: 3.326 Cycle: 55 Cost fn : Min 182.906768 Max 974.591589 CPU: 3.349 Cycle: 56 Cost fn : Min 182.868269 Max 517.636191 CPU: 3.373 Cycle: 57 Cost fn : Min 182.868269 Max 2600.531971 CPU: 3.396 Cycle: 58 Cost fn : Min 182.868269 Max 666.927047 CPU: 3.419 Cycle: 59 Cost fn : Min 180.943430 Max 879.032313 CPU: 3.443 Cycle: 60 Cost fn : Min 180.283483 Max 2275.456101 CPU: 3.466 Cycle: 61 Cost fn : Min 179.961592 Max 1185.503792 CPU: 3.490 Cycle: 62 Cost fn : Min 179.961592 Max 4746.788600 CPU: 3.513 Cycle: 63 Cost fn : Min 179.961592 Max 3995.316519 CPU: 3.536 Cycle: 64 Cost fn : Min 179.961592 Max 724.169950 CPU: 3.560 Cycle: 65 Cost fn : Min 179.961592 Max 780.576594 CPU: 3.583 Cycle: 66 Cost fn : Min 179.961592 Max 9217.912750 CPU: 3.607 Cycle: 67 Cost fn : Min 179.938024 Max 442.827545 CPU: 3.630 Cycle: 68 Cost fn : Min 178.898861 Max 1659.333568 CPU: 3.654 Cycle: 69 Cost fn : Min 178.898861 Max 1116.458892 CPU: 3.677 Cycle: 70 Cost fn : Min 178.898861 Max 640.369204 CPU: 3.701 Cycle: 71 Cost fn : Min 177.797030 Max 8865.879465 CPU: 3.725 Cycle: 72 Cost fn : Min 177.797030 Max 1240.617489 CPU: 3.748 Cycle: 73 Cost fn : Min 176.844836 Max 445.766035 CPU: 3.771 Cycle: 74 Cost fn : Min 176.844836 Max 1930.052126 CPU: 3.795 Cycle: 75 Cost fn : Min 176.844836 Max 578.315118 CPU: 3.818 Cycle: 76 Cost fn : Min 176.844836 Max 609.099161 CPU: 3.842 Cycle: 77 Cost fn : Min 176.844836 Max 805.423393 CPU: 3.865 Cycle: 78 Cost fn : Min 175.416209 Max 253.512276 CPU: 3.889 Cycle: 79 Cost fn : Min 175.416209 Max 330.770234 CPU: 3.912 Cycle: 80 Cost fn : Min 173.867463 Max 1318.473042 CPU: 3.935 Cycle: 81 Cost fn : Min 173.867463 Max 395.782400 CPU: 3.959 Cycle: 82 Cost fn : Min 173.867463 Max 877.341913 CPU: 3.982 Cycle: 83 Cost fn : Min 173.859598 Max 7431.069789 CPU: 4.006 Cycle: 84 Cost fn : Min 173.793243 Max 1201.490972 CPU: 4.029 Cycle: 85 Cost fn : Min 173.793243 Max 918.299096 CPU: 4.053 Cycle: 86 Cost fn : Min 173.698291 Max 502.437463 CPU: 4.076 Cycle: 87 Cost fn : Min 173.252522 Max 13151.506086 CPU: 4.100 Cycle: 88 Cost fn : Min 173.252522 Max 784.372737 CPU: 4.123 Cycle: 89 Cost fn : Min 173.252522 Max 1671.955376 CPU: 4.146 Cycle: 90 Cost fn : Min 173.252522 Max 410.712150 CPU: 4.170 Cycle: 91 Cost fn : Min 173.128601 Max 491.386233 CPU: 4.193 Cycle: 92 Cost fn : Min 172.973381 Max 313.947706 CPU: 4.217 Cycle: 93 Cost fn : Min 172.973381 Max 2891.962648 CPU: 4.240 Cycle: 94 Cost fn : Min 172.670332 Max 4070.080069 CPU: 4.264 Cycle: 95 Cost fn : Min 172.670332 Max 3675.917430 CPU: 4.287 Cycle: 96 Cost fn : Min 172.460086 Max 1810.837460 CPU: 4.310 Cycle: 97 Cost fn : Min 172.460086 Max 1736.157271 CPU: 4.334 Cycle: 98 Cost fn : Min 171.835981 Max 322.422465 CPU: 4.357 Cycle: 99 Cost fn : Min 171.835981 Max 304.592909 CPU: 4.381 Cycle: 100 Cost fn : Min 171.835981 Max 5769.343335 CPU: 4.404 Cycle: 101 Cost fn : Min 171.835981 Max 8224.451568 CPU: 4.428 Cycle: 102 Cost fn : Min 171.835981 Max 1326.298356 CPU: 4.451 Cycle: 103 Cost fn : Min 171.835981 Max 2720.260958 CPU: 4.474 Cycle: 104 Cost fn : Min 171.835981 Max 7688.152935 CPU: 4.498 Cycle: 105 Cost fn : Min 171.835981 Max 952.342670 CPU: 4.521 Cycle: 106 Cost fn : Min 171.835981 Max 296.704327 CPU: 4.545 Cycle: 107 Cost fn : Min 171.835981 Max 2143.049956 CPU: 4.568 Cycle: 108 Cost fn : Min 171.835981 Max 1125.147295 CPU: 4.591 Cycle: 109 Cost fn : Min 171.835981 Max 2036.791992 CPU: 4.615 Cycle: 110 Cost fn : Min 171.801602 Max 1937.138349 CPU: 4.638 Cycle: 111 Cost fn : Min 171.801602 Max 5175.527122 CPU: 4.662 Cycle: 112 Cost fn : Min 171.801602 Max 3902.455433 CPU: 4.685 Cycle: 113 Cost fn : Min 171.801602 Max 532.979196 CPU: 4.709 Cycle: 114 Cost fn : Min 171.801602 Max 605.276377 CPU: 4.733 Cycle: 115 Cost fn : Min 171.801602 Max 1994.693579 CPU: 4.756 Cycle: 116 Cost fn : Min 171.801602 Max 429.707280 CPU: 4.779 Cycle: 117 Cost fn : Min 171.801602 Max 468.264703 CPU: 4.803 Cycle: 118 Cost fn : Min 171.457882 Max 351.184816 CPU: 4.826 Cycle: 119 Cost fn : Min 171.457882 Max 382.914891 CPU: 4.850 Cycle: 120 Cost fn : Min 171.457882 Max 2172.478683 CPU: 4.873 Cycle: 121 Cost fn : Min 171.457882 Max 1103.408018 CPU: 4.897 Cycle: 122 Cost fn : Min 171.457882 Max 4544.929430 CPU: 4.921 Cycle: 123 Cost fn : Min 171.250801 Max 641.702484 CPU: 4.945 Cycle: 124 Cost fn : Min 171.250801 Max 14980.158281 CPU: 4.968 Cycle: 125 Cost fn : Min 171.250801 Max 7617.884511 CPU: 4.992 Cycle: 126 Cost fn : Min 171.250801 Max 1343.028467 CPU: 5.015 Cycle: 127 Cost fn : Min 171.250801 Max 798.176573 CPU: 5.038 Cycle: 128 Cost fn : Min 171.250801 Max 459.675084 CPU: 5.062 Cycle: 129 Cost fn : Min 171.250801 Max 458.325944 CPU: 5.085 Cycle: 130 Cost fn : Min 171.250801 Max 1039.852724 CPU: 5.109 Cycle: 131 Cost fn : Min 171.217048 Max 332.688033 CPU: 5.132 Cycle: 132 Cost fn : Min 171.217048 Max 1126.626692 CPU: 5.156 Cycle: 133 Cost fn : Min 171.217048 Max 1846.318537 CPU: 5.179 Cycle: 134 Cost fn : Min 171.173391 Max 6886.413159 CPU: 5.202 Cycle: 135 Cost fn : Min 171.173391 Max 1921.538119 CPU: 5.226 Cycle: 136 Cost fn : Min 171.173391 Max 595.615430 CPU: 5.249 Cycle: 137 Cost fn : Min 171.041531 Max 1023.389035 CPU: 5.273 Cycle: 138 Cost fn : Min 171.041531 Max 1553.155849 CPU: 5.296 Cycle: 139 Cost fn : Min 170.756951 Max 1835.386724 CPU: 5.320 Cycle: 140 Cost fn : Min 170.756951 Max 477.395755 CPU: 5.343 Cycle: 141 Cost fn : Min 170.756951 Max 300.204840 CPU: 5.366 Cycle: 142 Cost fn : Min 170.496765 Max 4909.256955 CPU: 5.390 Cycle: 143 Cost fn : Min 170.496765 Max 2044.621257 CPU: 5.413 Cycle: 144 Cost fn : Min 170.496765 Max 416.166817 CPU: 5.437 Cycle: 145 Cost fn : Min 170.496765 Max 401.788851 CPU: 5.460 Cycle: 146 Cost fn : Min 170.496765 Max 303.094675 CPU: 5.484 Cycle: 147 Cost fn : Min 170.496765 Max 2802.517398 CPU: 5.507 Cycle: 148 Cost fn : Min 170.333004 Max 3000.529104 CPU: 5.531 Cycle: 149 Cost fn : Min 170.333004 Max 478.445206 CPU: 5.554 Cycle: 150 Cost fn : Min 170.333004 Max 270.059921 CPU: 5.578 Cycle: 151 Cost fn : Min 170.333004 Max 337.564488 CPU: 5.601 Cycle: 152 Cost fn : Min 170.333004 Max 948.568084 CPU: 5.626 Cycle: 153 Cost fn : Min 170.333004 Max 474.904067 CPU: 5.653 Cycle: 154 Cost fn : Min 169.561798 Max 332.629892 CPU: 5.679 Cycle: 155 Cost fn : Min 169.561798 Max 381.245703 CPU: 5.705 Cycle: 156 Cost fn : Min 169.561798 Max 1504.028162 CPU: 5.731 Cycle: 157 Cost fn : Min 169.561798 Max 426.398351 CPU: 5.758 Cycle: 158 Cost fn : Min 169.561798 Max 2804.959675 CPU: 5.785 Cycle: 159 Cost fn : Min 169.561798 Max 3369.037213 CPU: 5.812 Cycle: 160 Cost fn : Min 169.561798 Max 1664.996782 CPU: 5.838 Cycle: 161 Cost fn : Min 169.561798 Max 10150.689023 CPU: 5.865 Cycle: 162 Cost fn : Min 169.561798 Max 446.780879 CPU: 5.892 Cycle: 163 Cost fn : Min 169.561798 Max 358.672808 CPU: 5.918 Cycle: 164 Cost fn : Min 169.561798 Max 658.434281 CPU: 5.943 Cycle: 165 Cost fn : Min 169.561798 Max 1868.516481 CPU: 5.967 Cycle: 166 Cost fn : Min 169.561798 Max 917.295574 CPU: 5.990 Cycle: 167 Cost fn : Min 169.561798 Max 700.822415 CPU: 6.014 Cycle: 168 Cost fn : Min 169.561798 Max 12204.214052 CPU: 6.037 Cycle: 169 Cost fn : Min 169.479242 Max 491.251440 CPU: 6.060 Cycle: 170 Cost fn : Min 169.479242 Max 454.309400 CPU: 6.084 Cycle: 171 Cost fn : Min 169.439442 Max 393.485429 CPU: 6.107 Cycle: 172 Cost fn : Min 169.439442 Max 5547.953547 CPU: 6.131 Cycle: 173 Cost fn : Min 169.439442 Max 601.066998 CPU: 6.154 Cycle: 174 Cost fn : Min 169.439442 Max 723.355790 CPU: 6.178 Cycle: 175 Cost fn : Min 169.359521 Max 432.370703 CPU: 6.201 Cycle: 176 Cost fn : Min 169.334183 Max 3738.862551 CPU: 6.225 Cycle: 177 Cost fn : Min 169.334183 Max 855.500182 CPU: 6.248 Cycle: 178 Cost fn : Min 169.334183 Max 3122.772961 CPU: 6.271 Cycle: 179 Cost fn : Min 169.312771 Max 5734.609703 CPU: 6.295 Cycle: 180 Cost fn : Min 169.312771 Max 656.701883 CPU: 6.318 Cycle: 181 Cost fn : Min 169.266890 Max 1385.751730 CPU: 6.342 Cycle: 182 Cost fn : Min 169.080531 Max 6727.759964 CPU: 6.365 Cycle: 183 Cost fn : Min 169.059120 Max 784.463781 CPU: 6.388 Cycle: 184 Cost fn : Min 169.059120 Max 2154.066399 CPU: 6.412 Cycle: 185 Cost fn : Min 168.971808 Max 293.721739 CPU: 6.435 Cycle: 186 Cost fn : Min 168.971808 Max 819.601375 CPU: 6.459 Cycle: 187 Cost fn : Min 168.944001 Max 820.230973 CPU: 6.482 Cycle: 188 Cost fn : Min 168.944001 Max 365.391699 CPU: 6.506 Cycle: 189 Cost fn : Min 168.620755 Max 2379.037523 CPU: 6.529 Cycle: 190 Cost fn : Min 168.620755 Max 1304.976792 CPU: 6.552 Cycle: 191 Cost fn : Min 168.616626 Max 636.281992 CPU: 6.576 Cycle: 192 Cost fn : Min 168.616626 Max 1853.655100 CPU: 6.599 Cycle: 193 Cost fn : Min 168.510464 Max 11693.519064 CPU: 6.623 Cycle: 194 Cost fn : Min 168.396908 Max 558.496859 CPU: 6.646 Cycle: 195 Cost fn : Min 168.396908 Max 736.000414 CPU: 6.670 Cycle: 196 Cost fn : Min 168.396908 Max 7742.708220 CPU: 6.693 Cycle: 197 Cost fn : Min 168.396908 Max 2057.585360 CPU: 6.717 Cycle: 198 Cost fn : Min 168.396908 Max 594.751867 CPU: 6.740 Cycle: 199 Cost fn : Min 168.320020 Max 3842.786589 CPU: 6.763 Cycle: 200 Cost fn : Min 168.320020 Max 784.811853 CPU: 6.787 Cycle: 201 Cost fn : Min 168.320020 Max 363.870073 CPU: 6.810 Cycle: 202 Cost fn : Min 168.244203 Max 8782.244351 CPU: 6.834 Cycle: 203 Cost fn : Min 168.244203 Max 2087.807149 CPU: 6.857 Cycle: 204 Cost fn : Min 168.244203 Max 572.994468 CPU: 6.881 Cycle: 205 Cost fn : Min 168.244203 Max 4379.758174 CPU: 6.904 Cycle: 206 Cost fn : Min 168.186810 Max 690.807282 CPU: 6.928 Cycle: 207 Cost fn : Min 167.879551 Max 4396.955181 CPU: 6.951 Cycle: 208 Cost fn : Min 167.879551 Max 8112.977633 CPU: 6.975 Cycle: 209 Cost fn : Min 167.879551 Max 3707.351005 CPU: 6.998 Cycle: 210 Cost fn : Min 167.879551 Max 1295.255826 CPU: 7.022 Cycle: 211 Cost fn : Min 167.878786 Max 560.770509 CPU: 7.045 Cycle: 212 Cost fn : Min 167.831796 Max 488.530087 CPU: 7.069 Cycle: 213 Cost fn : Min 167.831796 Max 529.172918 CPU: 7.092 Cycle: 214 Cost fn : Min 167.831796 Max 505.736777 CPU: 7.115 Cycle: 215 Cost fn : Min 167.330469 Max 487.043180 CPU: 7.139 Cycle: 216 Cost fn : Min 167.330469 Max 5179.470663 CPU: 7.162 Cycle: 217 Cost fn : Min 167.330469 Max 2891.130139 CPU: 7.186 Cycle: 218 Cost fn : Min 166.688761 Max 1012.939182 CPU: 7.209 Cycle: 219 Cost fn : Min 166.688761 Max 7690.079352 CPU: 7.233 Cycle: 220 Cost fn : Min 166.688761 Max 2851.409444 CPU: 7.256 Cycle: 221 Cost fn : Min 166.688761 Max 264.594642 CPU: 7.280 Cycle: 222 Cost fn : Min 166.485251 Max 362.653085 CPU: 7.303 Cycle: 223 Cost fn : Min 166.485251 Max 3119.897802 CPU: 7.326 Cycle: 224 Cost fn : Min 166.256385 Max 637.595937 CPU: 7.350 Cycle: 225 Cost fn : Min 166.256385 Max 670.241080 CPU: 7.373 Cycle: 226 Cost fn : Min 166.256385 Max 426.213019 CPU: 7.397 Cycle: 227 Cost fn : Min 165.758947 Max 333.095874 CPU: 7.420 Cycle: 228 Cost fn : Min 165.753620 Max 2543.368831 CPU: 7.444 Cycle: 229 Cost fn : Min 165.427824 Max 333.474226 CPU: 7.467 Cycle: 230 Cost fn : Min 165.003347 Max 326.687706 CPU: 7.491 Cycle: 231 Cost fn : Min 165.003347 Max 451.844896 CPU: 7.514 Cycle: 232 Cost fn : Min 165.003347 Max 5333.845094 CPU: 7.537 Cycle: 233 Cost fn : Min 165.003347 Max 4544.039742 CPU: 7.561 Cycle: 234 Cost fn : Min 165.003347 Max 253.863754 CPU: 7.584 Cycle: 235 Cost fn : Min 164.313548 Max 781.686182 CPU: 7.608 Cycle: 236 Cost fn : Min 164.313548 Max 2258.137980 CPU: 7.631 Cycle: 237 Cost fn : Min 164.313548 Max 1943.614207 CPU: 7.655 Cycle: 238 Cost fn : Min 164.279975 Max 1320.423712 CPU: 7.678 Cycle: 239 Cost fn : Min 164.279975 Max 14073.995775 CPU: 7.701 Cycle: 240 Cost fn : Min 163.759490 Max 8620.230271 CPU: 7.725 Cycle: 241 Cost fn : Min 163.759490 Max 9771.483552 CPU: 7.748 Cycle: 242 Cost fn : Min 163.759490 Max 5865.413955 CPU: 7.772 Cycle: 243 Cost fn : Min 163.737775 Max 1740.915207 CPU: 7.795 Cycle: 244 Cost fn : Min 163.737775 Max 6222.183562 CPU: 7.818 Cycle: 245 Cost fn : Min 163.737775 Max 7608.787850 CPU: 7.842 Cycle: 246 Cost fn : Min 163.737775 Max 4585.041918 CPU: 7.865 Cycle: 247 Cost fn : Min 163.737775 Max 8669.396151 CPU: 7.889 Cycle: 248 Cost fn : Min 163.700376 Max 736.158274 CPU: 7.912 Cycle: 249 Cost fn : Min 163.681962 Max 768.036249 CPU: 7.935 Cycle: 250 Cost fn : Min 163.681962 Max 1214.785752 CPU: 7.959 Cycle: 251 Cost fn : Min 163.681962 Max 578.964115 CPU: 7.983 Cycle: 252 Cost fn : Min 163.681962 Max 12059.903865 CPU: 8.006 Cycle: 253 Cost fn : Min 163.681962 Max 1087.941212 CPU: 8.030 Cycle: 254 Cost fn : Min 163.681962 Max 9004.799818 CPU: 8.053 Cycle: 255 Cost fn : Min 163.653127 Max 1803.924356 CPU: 8.077 Cycle: 256 Cost fn : Min 163.653127 Max 802.234018 CPU: 8.100 Cycle: 257 Cost fn : Min 163.653127 Max 294.729056 CPU: 8.123 Cycle: 258 Cost fn : Min 163.653127 Max 3065.491887 CPU: 8.147 Cycle: 259 Cost fn : Min 163.576339 Max 300.363176 CPU: 8.170 Cycle: 260 Cost fn : Min 163.576339 Max 5649.576785 CPU: 8.194 Cycle: 261 Cost fn : Min 163.576339 Max 1704.324562 CPU: 8.217 Cycle: 262 Cost fn : Min 163.560226 Max 1002.489805 CPU: 8.241 Cycle: 263 Cost fn : Min 163.560226 Max 3249.555702 CPU: 8.264 Cycle: 264 Cost fn : Min 159.735799 Max 3590.196974 CPU: 8.287 Cycle: 265 Cost fn : Min 159.735799 Max 3075.071324 CPU: 8.311 Cycle: 266 Cost fn : Min 159.735799 Max 8229.762074 CPU: 8.334 Cycle: 267 Cost fn : Min 159.735799 Max 517.651483 CPU: 8.358 Cycle: 268 Cost fn : Min 159.517904 Max 813.945118 CPU: 8.381 Cycle: 269 Cost fn : Min 159.517904 Max 5435.894702 CPU: 8.405 Cycle: 270 Cost fn : Min 159.517904 Max 309.244572 CPU: 8.428 Cycle: 271 Cost fn : Min 159.247494 Max 7671.623857 CPU: 8.451 Cycle: 272 Cost fn : Min 159.128833 Max 542.905182 CPU: 8.475 Cycle: 273 Cost fn : Min 159.128833 Max 2612.933442 CPU: 8.498 Cycle: 274 Cost fn : Min 159.128833 Max 3663.682688 CPU: 8.522 Cycle: 275 Cost fn : Min 159.128833 Max 729.755277 CPU: 8.545 Cycle: 276 Cost fn : Min 159.128833 Max 2280.365981 CPU: 8.569 Cycle: 277 Cost fn : Min 159.128833 Max 415.952442 CPU: 8.592 Cycle: 278 Cost fn : Min 159.128833 Max 809.428496 CPU: 8.616 Cycle: 279 Cost fn : Min 158.825810 Max 457.685359 CPU: 8.639 Cycle: 280 Cost fn : Min 158.749902 Max 746.098049 CPU: 8.662 Cycle: 281 Cost fn : Min 158.749902 Max 1556.286643 CPU: 8.686 Cycle: 282 Cost fn : Min 158.516434 Max 245.789641 CPU: 8.709 Cycle: 283 Cost fn : Min 158.516434 Max 5868.737527 CPU: 8.733 Cycle: 284 Cost fn : Min 158.516434 Max 578.632307 CPU: 8.756 Cycle: 285 Cost fn : Min 158.516434 Max 405.913881 CPU: 8.780 Cycle: 286 Cost fn : Min 158.335933 Max 295.483575 CPU: 8.803 Cycle: 287 Cost fn : Min 158.263206 Max 1425.413813 CPU: 8.827 Cycle: 288 Cost fn : Min 158.143140 Max 1122.064510 CPU: 8.850 Cycle: 289 Cost fn : Min 158.143140 Max 8436.817386 CPU: 8.873 Cycle: 290 Cost fn : Min 158.143140 Max 1660.245549 CPU: 8.897 Cycle: 291 Cost fn : Min 158.143140 Max 1356.171324 CPU: 8.920 Cycle: 292 Cost fn : Min 158.143140 Max 990.860437 CPU: 8.944 Cycle: 293 Cost fn : Min 158.143140 Max 795.727567 CPU: 8.968 Cycle: 294 Cost fn : Min 156.963638 Max 403.885300 CPU: 8.991 Cycle: 295 Cost fn : Min 156.963638 Max 416.454118 CPU: 9.015 Cycle: 296 Cost fn : Min 156.963638 Max 3519.550105 CPU: 9.038 Cycle: 297 Cost fn : Min 156.632290 Max 319.124514 CPU: 9.061 Cycle: 298 Cost fn : Min 156.632290 Max 315.697554 CPU: 9.085 Cycle: 299 Cost fn : Min 156.632290 Max 1715.953700 CPU: 9.108 Cycle: 300 Cost fn : Min 156.580404 Max 14499.917397 CPU: 9.132 Best configurations from genetic algorithm optimisation : -------------------------------------------------------------------------------- 1 2 -------------------------------------------------------------------------------- Sum of squares = 156.58040 156.60137 -------------------------------------------------------------------------------- 1 Fractional 2 x 0.46484 0.46484 2 Fractional 2 y 0.07031 0.07031 3 Fractional 2 z 0.35156 0.35156 4 Fractional 3 x 0.57812 0.57812 5 Fractional 3 y 0.18359 0.18359 6 Fractional 3 z 0.53516 0.53516 7 Fractional 4 x 0.78125 0.78125 8 Fractional 4 y 0.84375 0.84375 9 Fractional 4 z 0.73438 0.73438 10 Fractional 5 x 0.85938 0.85938 11 Fractional 5 y 0.92578 0.92578 12 Fractional 5 z 0.36328 0.36328 13 Fractional 6 x 0.87891 0.87891 14 Fractional 6 y 0.26562 0.26562 15 Fractional 6 z 0.84766 0.84766 16 Fractional 7 x 0.00000 0.00000 17 Fractional 7 y 0.27734 0.27734 18 Fractional 7 z 0.53906 0.53906 19 Fractional 8 x 0.42578 0.42578 20 Fractional 8 y 0.36719 0.36719 21 Fractional 8 z 0.68750 0.68750 22 Fractional 9 x 0.33594 0.33594 23 Fractional 9 y 0.25000 0.25000 24 Fractional 9 z 0.95312 0.95312 25 Fractional 10 x 0.23828 0.23828 26 Fractional 10 y 0.83203 0.83203 27 Fractional 10 z 0.19141 0.19141 28 Fractional 11 x 0.87500 0.87500 29 Fractional 11 y 0.43750 0.43750 30 Fractional 11 z 0.75000 0.75000 31 Fractional 12 x 0.21484 0.21484 32 Fractional 12 y 0.14062 0.14062 33 Fractional 12 z 0.14844 0.14844 -------------------------------------------------------------------------------- Time for Global Optimiser = 9.1264 seconds ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ################################################################################ 0 structures optimised out of 2 ################################################################################ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 83893.20706794 eV Monopole - monopole (real) = 4001.84108943 eV Monopole - monopole (recip)= -5.32203719 eV Monopole - monopole (total)= 3996.51905224 eV -------------------------------------------------------------------------------- Total lattice energy = 87889.72612019 eV -------------------------------------------------------------------------------- Total lattice energy = 8480015.0531 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 33 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of bulk optimisation : Cycle: 0 Energy: 87889.726120 Gnorm: 51915.154867 CPU: 9.128 Cycle: 1 Energy: 44227.639112 Gnorm: 23453.955660 CPU: 9.130 Cycle: 2 Energy: 28701.767056 Gnorm: 17819.548096 CPU: 9.133 Cycle: 3 Energy: 21743.528614 Gnorm: 10994.574455 CPU: 9.136 Cycle: 4 Energy: 18637.314721 Gnorm: 8462.377250 CPU: 9.138 Cycle: 5 Energy: 16514.369139 Gnorm: 7532.915501 CPU: 9.140 Cycle: 6 Energy: 14879.580739 Gnorm: 6169.199834 CPU: 9.143 Cycle: 7 Energy: 13506.160635 Gnorm: 5732.990495 CPU: 9.145 Cycle: 8 Energy: 12335.727894 Gnorm: 4931.900578 CPU: 9.148 Cycle: 9 Energy: 11251.256407 Gnorm: 4721.985551 CPU: 9.150 Cycle: 10 Energy: 10332.395240 Gnorm: 4001.160458 CPU: 9.153 Cycle: 11 Energy: 9361.247594 Gnorm: 4194.487560 CPU: 9.155 Cycle: 12 Energy: 8375.693627 Gnorm: 3491.986347 CPU: 9.158 Cycle: 13 Energy: 7412.573043 Gnorm: 3453.250068 CPU: 9.160 Cycle: 14 Energy: 6209.401130 Gnorm: 3288.169839 CPU: 9.163 Cycle: 15 Energy: 4613.084434 Gnorm: 3027.310841 CPU: 9.166 Cycle: 16 Energy: 2267.136052 Gnorm: 2360.133776 CPU: 9.170 Cycle: 17 Energy: 153.869698 Gnorm: 287.258706 CPU: 9.173 Cycle: 18 Energy: -8.864076 Gnorm: 71.956325 CPU: 9.177 Cycle: 19 Energy: -132.930751 Gnorm: 69.664781 CPU: 9.179 Cycle: 20 Energy: -159.937264 Gnorm: 34.896065 CPU: 9.182 Cycle: 21 Energy: -218.348957 Gnorm: 58.755438 CPU: 9.184 Cycle: 22 Energy: -267.355939 Gnorm: 34.803800 CPU: 9.187 Cycle: 23 Energy: -301.746076 Gnorm: 20.376831 CPU: 9.189 Cycle: 24 Energy: -322.340392 Gnorm: 17.852517 CPU: 9.192 Cycle: 25 Energy: -343.560638 Gnorm: 18.794250 CPU: 9.195 Cycle: 26 Energy: -358.270712 Gnorm: 14.783174 CPU: 9.196 Cycle: 27 Energy: -392.939047 Gnorm: 12.296500 CPU: 9.199 Cycle: 28 Energy: -408.776802 Gnorm: 7.401203 CPU: 9.201 Cycle: 29 Energy: -411.450411 Gnorm: 5.051066 CPU: 9.203 Cycle: 30 Energy: -413.414499 Gnorm: 4.567721 CPU: 9.205 Cycle: 31 Energy: -417.550327 Gnorm: 5.614222 CPU: 9.207 Cycle: 32 Energy: -421.887898 Gnorm: 5.124854 CPU: 9.209 Cycle: 33 Energy: -425.325404 Gnorm: 3.801628 CPU: 9.211 Cycle: 34 Energy: -428.040333 Gnorm: 2.977749 CPU: 9.213 Cycle: 35 Energy: -428.853635 Gnorm: 2.114384 CPU: 9.215 Cycle: 36 Energy: -429.789655 Gnorm: 1.964828 CPU: 9.217 Cycle: 37 Energy: -430.282479 Gnorm: 2.458472 CPU: 9.219 Cycle: 38 Energy: -431.546347 Gnorm: 2.274502 CPU: 9.221 Cycle: 39 Energy: -432.241621 Gnorm: 1.902641 CPU: 9.223 Cycle: 40 Energy: -432.911010 Gnorm: 2.125399 CPU: 9.225 Cycle: 41 Energy: -433.571541 Gnorm: 2.083400 CPU: 9.226 Cycle: 42 Energy: -434.106277 Gnorm: 1.574346 CPU: 9.228 Cycle: 43 Energy: -434.735866 Gnorm: 2.216418 CPU: 9.230 Cycle: 44 Energy: -435.503432 Gnorm: 1.534645 CPU: 9.232 Cycle: 45 Energy: -435.850324 Gnorm: 1.420831 CPU: 9.234 Cycle: 46 Energy: -436.165881 Gnorm: 1.147672 CPU: 9.236 Cycle: 47 Energy: -436.351048 Gnorm: 0.794667 CPU: 9.238 Cycle: 48 Energy: -436.452850 Gnorm: 0.900265 CPU: 9.240 Cycle: 49 Energy: -436.632779 Gnorm: 0.649429 CPU: 9.243 Cycle: 50 Energy: -436.672293 Gnorm: 0.524491 CPU: 9.244 Cycle: 51 Energy: -436.713925 Gnorm: 0.371993 CPU: 9.246 Cycle: 52 Energy: -436.751963 Gnorm: 0.407030 CPU: 9.248 Cycle: 53 Energy: -436.776490 Gnorm: 0.401194 CPU: 9.250 Cycle: 54 Energy: -436.818129 Gnorm: 0.283613 CPU: 9.251 Cycle: 55 Energy: -436.856808 Gnorm: 0.358922 CPU: 9.254 Cycle: 56 Energy: -436.870682 Gnorm: 0.327920 CPU: 9.255 Cycle: 57 Energy: -436.899778 Gnorm: 0.507387 CPU: 9.258 Cycle: 58 Energy: -437.058882 Gnorm: 1.622503 CPU: 9.260 Cycle: 59 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.262 Cycle: 60 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.264 Cycle: 61 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.265 Cycle: 62 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.267 Cycle: 63 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.268 Cycle: 64 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.270 Cycle: 65 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.271 Cycle: 66 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.272 Cycle: 67 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.274 Cycle: 68 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.275 Cycle: 69 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.277 Cycle: 70 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.278 **** Too many failed attempts to optimise **** Final energy = -437.88025836 eV Final Gnorm = 2.19774778 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 124.64468084 eV Monopole - monopole (real) = -232.41025048 eV Monopole - monopole (recip)= -330.11468872 eV Monopole - monopole (total)= -562.52493920 eV -------------------------------------------------------------------------------- Total lattice energy = -437.88025836 eV -------------------------------------------------------------------------------- Total lattice energy = -42248.7513 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.581535 0.581535 0.732983 0.000000 3 Ti3 c 0.080572 0.080572 0.476495 0.000000 4 Ti4 c 0.539255 0.539255 0.238021 0.000000 5 O1 c 0.307086 0.307086 0.627570 0.000000 6 O2 c 0.876118 0.876118 0.332175 0.000000 7 O3 c 0.382418 0.382418 0.380172 0.000000 8 O4 c 0.696831 0.696831 0.087933 0.000000 9 O5 c 0.209254 0.209254 0.140537 0.000000 10 O6 c 0.387096 0.387096 0.887338 0.000000 11 O7 c 0.895785 0.895785 0.843270 0.000000 12 O8 c 0.800137 0.800137 0.588182 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 1.728978 1.728978 -27.696844 0.000000 3 Ti3 c 0.323946 0.323946 -45.405374 0.000000 4 Ti4 c -1.624783 -1.624783 27.263688 0.000000 5 O1 c 1.896010 1.896010 20.301765 0.000000 6 O2 c 3.018159 3.018159 3.237495 0.000000 7 O3 c 5.544016 5.544016 -10.938422 0.000000 8 O4 c -6.772107 -6.772107 -14.762016 0.000000 9 O5 c -1.191411 -1.191411 -11.011364 0.000000 10 O6 c 0.300734 0.300734 1.026002 0.000000 11 O7 c 7.668695 7.668695 17.503765 0.000000 12 O8 c -0.579808 -0.579808 13.697679 0.000000 -------------------------------------------------------------------------------- Maximum abs 7.668695 7.668695 45.405374 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 9.2808 seconds ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ################################################################################ 1 structures optimised out of 2 ################################################################################ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 124.64468084 eV Monopole - monopole (real) = -232.41025048 eV Monopole - monopole (recip)= -330.11468872 eV Monopole - monopole (total)= -562.52493920 eV -------------------------------------------------------------------------------- Total lattice energy = -437.88025836 eV -------------------------------------------------------------------------------- Total lattice energy = -42248.7513 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 33 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of bulk optimisation : Cycle: 0 Energy: -437.880258 Gnorm: 2.197748 CPU: 9.281 Cycle: 1 Energy: -438.192888 Gnorm: 1.045562 CPU: 9.283 Cycle: 2 Energy: -438.385830 Gnorm: 0.935966 CPU: 9.285 Cycle: 3 Energy: -438.498063 Gnorm: 0.663155 CPU: 9.287 Cycle: 4 Energy: -438.769041 Gnorm: 1.067819 CPU: 9.289 Cycle: 5 Energy: -438.972650 Gnorm: 1.206529 CPU: 9.291 Cycle: 6 Energy: -439.130246 Gnorm: 0.729820 CPU: 9.292 Cycle: 7 Energy: -439.245283 Gnorm: 0.578218 CPU: 9.295 Cycle: 8 Energy: -439.303652 Gnorm: 0.488252 CPU: 9.296 Cycle: 9 Energy: -439.352991 Gnorm: 0.594040 CPU: 9.298 Cycle: 10 Energy: -439.391718 Gnorm: 0.442661 CPU: 9.300 Cycle: 11 Energy: -439.420451 Gnorm: 0.372691 CPU: 9.302 Cycle: 12 Energy: -439.454665 Gnorm: 0.494048 CPU: 9.303 Cycle: 13 Energy: -439.501872 Gnorm: 0.470098 CPU: 9.305 Cycle: 14 Energy: -439.713839 Gnorm: 0.725741 CPU: 9.307 Cycle: 15 Energy: -439.770216 Gnorm: 0.524854 CPU: 9.310 Cycle: 16 Energy: -439.820909 Gnorm: 0.599886 CPU: 9.311 Cycle: 17 Energy: -439.885917 Gnorm: 0.617450 CPU: 9.313 Cycle: 18 Energy: -440.008636 Gnorm: 0.604553 CPU: 9.316 Cycle: 19 Energy: -440.085524 Gnorm: 0.713585 CPU: 9.317 Cycle: 20 Energy: -440.134171 Gnorm: 0.392977 CPU: 9.319 Cycle: 21 Energy: -440.159768 Gnorm: 0.230039 CPU: 9.321 Cycle: 22 Energy: -440.169465 Gnorm: 0.234749 CPU: 9.323 Cycle: 23 Energy: -440.175778 Gnorm: 0.180108 CPU: 9.325 Cycle: 24 Energy: -440.252444 Gnorm: 0.412598 CPU: 9.328 Cycle: 25 Energy: -440.282173 Gnorm: 0.264330 CPU: 9.330 Cycle: 26 Energy: -440.290562 Gnorm: 0.239000 CPU: 9.331 Cycle: 27 Energy: -440.309816 Gnorm: 0.312347 CPU: 9.334 Cycle: 28 Energy: -440.322580 Gnorm: 0.269461 CPU: 9.335 Cycle: 29 Energy: -440.341642 Gnorm: 0.238388 CPU: 9.338 Cycle: 30 Energy: -440.347508 Gnorm: 0.138282 CPU: 9.339 Cycle: 31 Energy: -440.350528 Gnorm: 0.133024 CPU: 9.341 Cycle: 32 Energy: -440.354594 Gnorm: 0.144455 CPU: 9.343 Cycle: 33 Energy: -440.357297 Gnorm: 0.119453 CPU: 9.345 Cycle: 34 Energy: -440.367316 Gnorm: 0.144304 CPU: 9.347 Cycle: 35 Energy: -440.376878 Gnorm: 0.163883 CPU: 9.349 Cycle: 36 Energy: -440.383347 Gnorm: 0.250266 CPU: 9.350 Cycle: 37 Energy: -440.393539 Gnorm: 0.167174 CPU: 9.353 Cycle: 38 Energy: -440.400370 Gnorm: 0.137286 CPU: 9.355 Cycle: 39 Energy: -440.402965 Gnorm: 0.123895 CPU: 9.357 Cycle: 40 Energy: -440.404628 Gnorm: 0.095662 CPU: 9.358 Cycle: 41 Energy: -440.406255 Gnorm: 0.094632 CPU: 9.360 Cycle: 42 Energy: -440.409223 Gnorm: 0.158592 CPU: 9.362 Cycle: 43 Energy: -440.413965 Gnorm: 0.092634 CPU: 9.364 Cycle: 44 Energy: -440.415763 Gnorm: 0.062103 CPU: 9.365 Cycle: 45 Energy: -440.416695 Gnorm: 0.077573 CPU: 9.367 Cycle: 46 Energy: -440.417856 Gnorm: 0.074517 CPU: 9.369 Cycle: 47 Energy: -440.418769 Gnorm: 0.064085 CPU: 9.371 Cycle: 48 Energy: -440.419309 Gnorm: 0.053005 CPU: 9.372 Cycle: 49 Energy: -440.420734 Gnorm: 0.060382 CPU: 9.374 Cycle: 50 Energy: -440.421429 Gnorm: 0.054939 CPU: 9.376 Cycle: 51 Energy: -440.421774 Gnorm: 0.044913 CPU: 9.378 Cycle: 52 Energy: -440.422286 Gnorm: 0.038511 CPU: 9.379 Cycle: 53 Energy: -440.422791 Gnorm: 0.059430 CPU: 9.381 Cycle: 54 Energy: -440.423547 Gnorm: 0.054350 CPU: 9.383 Cycle: 55 Energy: -440.424228 Gnorm: 0.051591 CPU: 9.385 Cycle: 56 Energy: -440.425259 Gnorm: 0.081998 CPU: 9.387 Cycle: 57 Energy: -440.426593 Gnorm: 0.066980 CPU: 9.388 Cycle: 58 Energy: -440.427344 Gnorm: 0.069118 CPU: 9.390 Cycle: 59 Energy: -440.427921 Gnorm: 0.038433 CPU: 9.392 Cycle: 60 Energy: -440.428221 Gnorm: 0.031083 CPU: 9.394 Cycle: 61 Energy: -440.428347 Gnorm: 0.029047 CPU: 9.395 Cycle: 62 Energy: -440.428620 Gnorm: 0.039769 CPU: 9.397 Cycle: 63 Energy: -440.428839 Gnorm: 0.028584 CPU: 9.399 Cycle: 64 Energy: -440.428979 Gnorm: 0.024687 CPU: 9.401 Cycle: 65 Energy: -440.429394 Gnorm: 0.052848 CPU: 9.403 Cycle: 66 Energy: -440.429756 Gnorm: 0.034096 CPU: 9.405 Cycle: 67 Energy: -440.429892 Gnorm: 0.028442 CPU: 9.406 Cycle: 68 Energy: -440.430040 Gnorm: 0.021067 CPU: 9.408 Cycle: 69 Energy: -440.430147 Gnorm: 0.019810 CPU: 9.410 Cycle: 70 Energy: -440.430202 Gnorm: 0.017866 CPU: 9.412 Cycle: 71 Energy: -440.430271 Gnorm: 0.017083 CPU: 9.413 Cycle: 72 Energy: -440.430328 Gnorm: 0.019722 CPU: 9.415 Cycle: 73 Energy: -440.430413 Gnorm: 0.026973 CPU: 9.417 Cycle: 74 Energy: -440.430804 Gnorm: 0.017469 CPU: 9.419 Cycle: 75 Energy: -440.430937 Gnorm: 0.016300 CPU: 9.421 Cycle: 76 Energy: -440.430999 Gnorm: 0.024368 CPU: 9.423 Cycle: 77 Energy: -440.431109 Gnorm: 0.019417 CPU: 9.424 Cycle: 78 Energy: -440.431205 Gnorm: 0.026124 CPU: 9.426 Cycle: 79 Energy: -440.431328 Gnorm: 0.019990 CPU: 9.428 Cycle: 80 Energy: -440.431376 Gnorm: 0.013961 CPU: 9.430 Cycle: 81 Energy: -440.431401 Gnorm: 0.012865 CPU: 9.431 Cycle: 82 Energy: -440.431451 Gnorm: 0.009512 CPU: 9.433 Cycle: 83 Energy: -440.431488 Gnorm: 0.011381 CPU: 9.435 Cycle: 84 Energy: -440.431513 Gnorm: 0.011531 CPU: 9.437 Cycle: 85 Energy: -440.431539 Gnorm: 0.008681 CPU: 9.438 Cycle: 86 Energy: -440.431583 Gnorm: 0.009918 CPU: 9.440 Cycle: 87 Energy: -440.431598 Gnorm: 0.008675 CPU: 9.442 Cycle: 88 Energy: -440.431611 Gnorm: 0.006614 CPU: 9.444 Cycle: 89 Energy: -440.431618 Gnorm: 0.008092 CPU: 9.445 Cycle: 90 Energy: -440.431624 Gnorm: 0.005745 CPU: 9.447 Cycle: 91 Energy: -440.431634 Gnorm: 0.007048 CPU: 9.449 Cycle: 92 Energy: -440.431643 Gnorm: 0.008521 CPU: 9.451 Cycle: 93 Energy: -440.431666 Gnorm: 0.006382 CPU: 9.452 Cycle: 94 Energy: -440.431674 Gnorm: 0.007277 CPU: 9.454 Cycle: 95 Energy: -440.431689 Gnorm: 0.008605 CPU: 9.456 Cycle: 96 Energy: -440.431697 Gnorm: 0.005583 CPU: 9.458 Cycle: 97 Energy: -440.431707 Gnorm: 0.006061 CPU: 9.459 Cycle: 98 Energy: -440.431715 Gnorm: 0.004870 CPU: 9.461 Cycle: 99 Energy: -440.431720 Gnorm: 0.006100 CPU: 9.463 Cycle: 100 Energy: -440.431724 Gnorm: 0.004739 CPU: 9.465 Cycle: 101 Energy: -440.431731 Gnorm: 0.006448 CPU: 9.466 Cycle: 102 Energy: -440.431738 Gnorm: 0.006555 CPU: 9.468 Cycle: 103 Energy: -440.431745 Gnorm: 0.005261 CPU: 9.470 Cycle: 104 Energy: -440.431753 Gnorm: 0.005021 CPU: 9.472 Cycle: 105 Energy: -440.431756 Gnorm: 0.004129 CPU: 9.474 Cycle: 106 Energy: -440.431760 Gnorm: 0.003915 CPU: 9.475 Cycle: 107 Energy: -440.431763 Gnorm: 0.003064 CPU: 9.477 Cycle: 108 Energy: -440.431765 Gnorm: 0.003092 CPU: 9.479 Cycle: 109 Energy: -440.431766 Gnorm: 0.002173 CPU: 9.481 Cycle: 110 Energy: -440.431767 Gnorm: 0.002580 CPU: 9.482 Cycle: 111 Energy: -440.431768 Gnorm: 0.002156 CPU: 9.484 Cycle: 112 Energy: -440.431771 Gnorm: 0.003091 CPU: 9.486 Cycle: 113 Energy: -440.431773 Gnorm: 0.004499 CPU: 9.488 Cycle: 114 Energy: -440.431776 Gnorm: 0.003067 CPU: 9.489 Cycle: 115 Energy: -440.431777 Gnorm: 0.002969 CPU: 9.491 Cycle: 116 Energy: -440.431780 Gnorm: 0.002920 CPU: 9.493 Cycle: 117 Energy: -440.431783 Gnorm: 0.003166 CPU: 9.495 Cycle: 118 Energy: -440.431784 Gnorm: 0.002802 CPU: 9.496 Cycle: 119 Energy: -440.431785 Gnorm: 0.002284 CPU: 9.498 Cycle: 120 Energy: -440.431786 Gnorm: 0.002573 CPU: 9.500 Cycle: 121 Energy: -440.431787 Gnorm: 0.001916 CPU: 9.502 Cycle: 122 Energy: -440.431789 Gnorm: 0.001606 CPU: 9.503 Cycle: 123 Energy: -440.431789 Gnorm: 0.001812 CPU: 9.505 Cycle: 124 Energy: -440.431790 Gnorm: 0.001554 CPU: 9.507 Cycle: 125 Energy: -440.431790 Gnorm: 0.002340 CPU: 9.509 Cycle: 126 Energy: -440.431791 Gnorm: 0.001472 CPU: 9.510 Cycle: 127 Energy: -440.431792 Gnorm: 0.001282 CPU: 9.512 Cycle: 128 Energy: -440.431792 Gnorm: 0.001019 CPU: 9.514 Cycle: 129 Energy: -440.431792 Gnorm: 0.000907 CPU: 9.516 Cycle: 130 Energy: -440.431792 Gnorm: 0.000881 CPU: 9.517 Cycle: 131 Energy: -440.431792 Gnorm: 0.000944 CPU: 9.519 Cycle: 132 Energy: -440.431793 Gnorm: 0.001352 CPU: 9.521 Cycle: 133 Energy: -440.431793 Gnorm: 0.001580 CPU: 9.523 Cycle: 134 Energy: -440.431794 Gnorm: 0.001169 CPU: 9.525 Cycle: 135 Energy: -440.431794 Gnorm: 0.001079 CPU: 9.526 Cycle: 136 Energy: -440.431794 Gnorm: 0.000755 CPU: 9.528 Cycle: 137 Energy: -440.431794 Gnorm: 0.001062 CPU: 9.530 Cycle: 138 Energy: -440.431795 Gnorm: 0.001018 CPU: 9.532 Cycle: 139 Energy: -440.431795 Gnorm: 0.000988 CPU: 9.533 Cycle: 140 Energy: -440.431795 Gnorm: 0.000756 CPU: 9.535 Cycle: 141 Energy: -440.431795 Gnorm: 0.000668 CPU: 9.537 Cycle: 142 Energy: -440.431795 Gnorm: 0.000847 CPU: 9.539 Cycle: 143 Energy: -440.431795 Gnorm: 0.000660 CPU: 9.540 Cycle: 144 Energy: -440.431796 Gnorm: 0.000574 CPU: 9.542 Cycle: 145 Energy: -440.431796 Gnorm: 0.000632 CPU: 9.544 **** Optimisation achieved **** Final energy = -440.43179565 eV Final Gnorm = 0.00059772 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 123.72286763 eV Monopole - monopole (real) = -233.63363312 eV Monopole - monopole (recip)= -330.52103016 eV Monopole - monopole (total)= -564.15466328 eV -------------------------------------------------------------------------------- Total lattice energy = -440.43179565 eV -------------------------------------------------------------------------------- Total lattice energy = -42494.9357 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.500042 0.500042 0.749999 0.000000 3 Ti3 c 0.000064 0.000064 0.499998 0.000000 4 Ti4 c 0.500042 0.500042 0.249998 0.000000 5 O1 c 0.217253 0.217253 0.642950 0.000000 6 O2 c 0.782886 0.782886 0.357041 0.000000 7 O3 c 0.282892 0.282892 0.392954 0.000000 8 O4 c 0.717201 0.717201 0.107042 0.000000 9 O5 c 0.217203 0.217203 0.142957 0.000000 10 O6 c 0.282833 0.282833 0.892953 0.000000 11 O7 c 0.782835 0.782835 0.857042 0.000000 12 O8 c 0.717259 0.717259 0.607047 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.001056 0.001056 0.007660 0.000000 3 Ti3 c 0.001070 0.001070 0.000574 0.000000 4 Ti4 c 0.000372 0.000372 -0.004934 0.000000 5 O1 c 0.000455 0.000455 -0.000441 0.000000 6 O2 c 0.001978 0.001978 0.007514 0.000000 7 O3 c 0.002618 0.002618 -0.006200 0.000000 8 O4 c 0.000000 0.000000 0.004184 0.000000 9 O5 c -0.000010 -0.000010 0.002690 0.000000 10 O6 c 0.000990 0.000990 -0.006310 0.000000 11 O7 c -0.000117 -0.000117 -0.009979 0.000000 12 O8 c 0.001718 0.001718 0.003442 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.002618 0.002618 0.009979 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 9.5464 seconds XTL file written for configuration 1 as anat01_1.xtl XTL file written for configuration 2 as anat01_2.xtl Peak dynamic memory used = 0.58 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.1043 Calculation of real space energy and derivatives 9.1218 -------------------------------------------------------------------------------- Total CPU time 9.5475 -------------------------------------------------------------------------------- XTL file written for configuration 1 as anat01_1.xtl XTL file written for configuration 2 as anat01_2.xtl Job Finished at 15:29.35 21st December 2016 ******************************************* gulp < ./example25.gin | tee ./example25.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * free_energy - use Gibbs free energy instead of internal energy * * zsisa - only calculate free energy derivatives w.r.t. strain * * conp - constant pressure calculation * ******************************************************************************** Job Started at 15:29.35 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914600 0.000000 0.000000 -2.457300 4.256168 0.000000 0.000000 0.000000 5.406000 Cell parameters (Angstroms/Degrees): a = 4.9146 alpha = 90.0000 b = 4.9146 beta = 90.0000 c = 5.4060 gamma = 120.0000 Initial cell volume = 113.079278 Angs**3 Shrinking factors = 5 5 5 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.469800 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.414500 * 0.266200 * 0.214430 * 0.86902 1.000000 3 O s 0.433075 * 0.264909 * 0.205008 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.100000 0.100000 0.100000 0.0320 2 0.100000 0.100000 0.300000 0.0320 3 0.100000 0.100000 0.500000 0.0160 4 0.300000 0.100000 0.100000 0.0320 5 0.300000 0.100000 0.300000 0.0320 6 0.300000 0.100000 0.500000 0.0320 7 0.300000 0.100000 0.700000 0.0320 8 0.300000 0.100000 0.900000 0.0320 9 0.300000 0.300000 0.100000 0.0320 10 0.300000 0.300000 0.300000 0.0320 11 0.300000 0.300000 0.500000 0.0160 12 0.500000 0.100000 0.100000 0.0320 13 0.500000 0.100000 0.300000 0.0320 14 0.500000 0.100000 0.500000 0.0320 15 0.500000 0.100000 0.700000 0.0320 16 0.500000 0.100000 0.900000 0.0320 17 0.500000 0.300000 0.100000 0.0320 18 0.500000 0.300000 0.300000 0.0320 19 0.500000 0.300000 0.500000 0.0320 20 0.500000 0.300000 0.700000 0.0320 21 0.500000 0.300000 0.900000 0.0320 22 0.500000 0.500000 0.100000 0.0160 23 0.500000 0.500000 0.300000 0.0160 24 0.500000 0.500000 0.500000 0.0080 25 0.700000 0.100000 0.100000 0.0320 26 0.700000 0.100000 0.300000 0.0320 27 0.700000 0.100000 0.500000 0.0320 28 0.700000 0.100000 0.700000 0.0320 29 0.700000 0.100000 0.900000 0.0320 30 0.700000 0.300000 0.100000 0.0160 31 0.700000 0.300000 0.300000 0.0160 32 0.700000 0.300000 0.500000 0.0160 33 0.700000 0.300000 0.700000 0.0160 34 0.700000 0.300000 0.900000 0.0160 35 0.900000 0.100000 0.100000 0.0160 36 0.900000 0.100000 0.300000 0.0160 37 0.900000 0.100000 0.500000 0.0160 38 0.900000 0.100000 0.700000 0.0160 39 0.900000 0.100000 0.900000 0.0160 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 12.000000 Angstroms Taper potentials to zero over 2.0000 Angstroms using polynomial General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.127E+04 0.321 5.91 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 79.1 0.00 0.00 0.00 0.000 0.800 O s O s Harmonic 2.30 2.43 0.00 0.00 0.000 3.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of free energy : -------------------------------------------------------------------------------- Interatomic potentials = 107.98221178 eV Monopole - monopole (real) = -231.68260780 eV Monopole - monopole (recip)= -259.08798688 eV Monopole - monopole (total)= -490.77059468 eV Vibrational contribution = 0.76059481 eV -------------------------------------------------------------------------------- Total free energy = -382.02778809 eV -------------------------------------------------------------------------------- Total free energy = -36859.8417 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 9 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of bulk optimisation : Cycle: 0 Energy: -382.027788 Gnorm: 2.984359 CPU: 0.752 ** Hessian calculated ** Cycle: 1 Energy: -382.034439 Gnorm: 2.390180 CPU: 1.281 Cycle: 2 Energy: -382.038940 Gnorm: 1.869842 CPU: 1.810 Cycle: 3 Energy: -382.044500 Gnorm: 0.878841 CPU: 2.340 Cycle: 4 Energy: -382.045745 Gnorm: 0.409973 CPU: 2.869 Cycle: 5 Energy: -382.046091 Gnorm: 0.035334 CPU: 3.399 Cycle: 6 Energy: -382.046092 Gnorm: 0.021170 CPU: 3.927 Cycle: 7 Energy: -382.046092 Gnorm: 0.002717 CPU: 4.457 **** Optimisation achieved **** Final free energy = -382.04609234 eV Final Gnorm = 0.00020398 Components of free energy : -------------------------------------------------------------------------------- Interatomic potentials = 107.23662389 eV Monopole - monopole (real) = -230.66869830 eV Monopole - monopole (recip)= -259.37584736 eV Monopole - monopole (total)= -490.04454566 eV Vibrational contribution = 0.76182943 eV -------------------------------------------------------------------------------- Total free energy = -382.04609234 eV -------------------------------------------------------------------------------- Total free energy = -36861.6078 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.467956 0.000000 0.333333 0.000000 2 O c 0.413848 0.268433 0.214162 0.000000 3 O s 0.431628 0.267344 0.205133 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.906163 0.000000 0.000000 -2.453082 4.248862 0.000000 0.000000 0.000000 5.406516 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.906163 Angstrom dE/de1(xx) 0.000323 eV/strain b 4.906163 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.406516 Angstrom dE/de3(zz) 0.000093 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 112.702135 Angs**3 Density of cell = 2.656118 g/cm**3 Non-primitive cell volume = 112.702135 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c -0.000202 0.000000 0.000000 0.000000 2 O c -0.000703 0.000204 0.000584 0.000000 3 O s 0.001321 -0.000750 -0.000174 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.001321 0.000750 0.000584 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 4.9862 seconds Peak dynamic memory used = 0.60 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.1920 Calculation of real space energy and derivatives 1.4289 Calculation of free energy and derivatives 4.9292 Calculation of matrix inversion 0.0099 Symmetry generation of equivalent positions 0.0004 -------------------------------------------------------------------------------- Total CPU time 4.9862 -------------------------------------------------------------------------------- Dump file written as example25.grs Job Finished at 15:29.40 21st December 2016 ******************************************* gulp < ./example26.gin | tee ./example26.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * ******************************************************************************** * alumina test file * ******************************************************************************** Job Started at 15:29.40 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 3 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 2 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 10.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 3 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 20.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 0.043000 1.350 0.000 2.050 Al Shell 13 0.00 2.957000 1.350 0.000 2.050 O Core 8 16.00 0.513000 0.730 0.000 1.360 O Shell 8 0.00 -2.513000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s Al s Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O s O s Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 Al c Al s Spring (c-s) 404. 0.00 0.00 0.00 0.000 0.800 O c O s Spring (c-s) 20.5 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 63.08516927 eV Monopole - monopole (real) = -126.96762275 eV Monopole - monopole (recip)= -250.81566546 eV Monopole - monopole (total)= -377.78328821 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -314.69811894 eV Non-primitive unit cell = -944.09435681 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -30363.5579 kJ/(mole unit cells) Non-primitive unit cell = -91090.6736 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 6 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of bulk optimisation : Cycle: 0 Energy: -314.698119 Gnorm: 19.420558 CPU: 0.011 ** Hessian calculated ** Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.021 Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.029 Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.037 **** Optimisation achieved **** Final energy = -315.17328097 eV Final Gnorm = 0.00009271 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 59.49166310 eV Monopole - monopole (real) = -65.58577192 eV Monopole - monopole (recip)= -309.07917214 eV Monopole - monopole (total)= -374.66494407 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -315.17328097 eV Non-primitive unit cell = -945.51984290 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -30409.4037 kJ/(mole unit cells) Non-primitive unit cell = -91228.2112 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.356233 0.000000 2 O c 0.295773 0.000000 0.250000 0.000000 3 Al s 0.000000 0.000000 0.356234 0.000000 4 O s 0.297426 0.000000 0.250000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 2.410027 1.391430 4.337219 -2.410027 1.391430 4.337219 0.000000 -2.782860 4.337219 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 5.153230 Angstrom dE/de1(xx) 0.000022 eV/strain b 5.153230 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.153230 Angstrom dE/de3(zz) 0.000029 eV/strain alpha 55.766721 Degrees dE/de4(yz) 0.000000 eV/strain beta 55.766721 Degrees dE/de5(xz) 0.000000 eV/strain gamma 55.766721 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 87.266162 Angs**3 Density of cell = 3.880341 g/cm**3 Non-primitive lattice parameters : a = 4.820054 b = 4.820054 c = 13.011658 alpha= 90.000000 beta= 90.000000 gamma= 120.000000 Non-primitive cell volume = 261.798487 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.000003 0.000000 2 O c -0.000242 0.000000 0.000000 0.000000 3 Al s 0.000000 0.000000 -0.000388 0.000000 4 O s 0.000315 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000315 0.000000 0.000388 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Al x 2.4472 -0.3703 -0.0000 y 0.3703 2.4472 -0.0000 z -0.0000 -0.0000 2.7488 ------------------------------------------------------------------------------- 2 O x -1.7494 0.0000 -0.0000 y 0.0000 -1.5135 0.2579 z -0.0000 0.3340 -1.8325 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 607.5122 322.9448 182.3240 44.5916 0.0000 0.0000 2 322.9448 607.5122 182.3240 -44.5916 0.0000 0.0000 3 182.3240 182.3240 606.3490 -0.0000 0.0000 0.0000 4 44.5916 -44.5916 -0.0000 95.6295 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 95.6295 44.5916 6 0.0000 0.0000 0.0000 0.0000 44.5916 142.2837 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002667 -0.001449 -0.000366 -0.001919 0.000000 -0.000000 2 -0.001449 0.002667 -0.000366 0.001919 -0.000000 0.000000 3 -0.000366 -0.000366 0.001870 -0.000000 0.000000 -0.000000 4 -0.001919 0.001919 -0.000000 0.012247 -0.000000 0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.012247 -0.003838 6 -0.000000 0.000000 -0.000000 0.000000 -0.003838 0.008231 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 352.01360 355.17322 353.59341 Shear Modulus (GPa) = 110.52805 142.29390 126.41098 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.33705 6.05561 5.70765 Velocity P-wave (km/s) = 11.34442 11.85012 11.60003 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00284080 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 374.96406 374.96406 534.89592 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.54318 0.19595 Poissons Ratio (y) = 0.54318 0.19595 Poissons Ratio (z) = 0.13736 0.13736 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 z -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 y -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 z -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 11.29307 -0.00000 0.00000 y -0.00000 11.29307 -0.00000 z 0.00000 -0.00000 16.36466 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 5.63011 -0.00000 0.00000 y -0.00000 5.63011 -0.00000 z 0.00000 -0.00000 6.08934 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.36052 2 = 3.36052 3 = 4.04533 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 2.37278 2 = 2.37278 3 = 2.46766 ------------------------------------------------------------------------------- Time to end of optimisation = 0.0593 seconds ******************************************************************************** * Output for configuration 2 * ******************************************************************************** Components of enthalpy : -------------------------------------------------------------------------------- Interatomic potentials = 63.08516927 eV Monopole - monopole (real) = -126.96762275 eV Monopole - monopole (recip)= -250.81566546 eV Monopole - monopole (total)= -377.78328821 eV Pressure*volume = 5.30475702 eV -------------------------------------------------------------------------------- Total lattice enthalpy : Primitive unit cell = -309.39336191 eV Non-primitive unit cell = -928.18008574 eV -------------------------------------------------------------------------------- Total lattice enthalpy (in kJmol-1): Primitive unit cell = -29851.7299 kJ/(mole unit cells) Non-primitive unit cell = -89555.1897 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 6 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of bulk optimisation : Cycle: 0 Energy: -309.393362 Gnorm: 19.306190 CPU: 0.064 ** Hessian calculated ** Cycle: 1 Energy: -309.799854 Gnorm: 0.555717 CPU: 0.074 Cycle: 2 Energy: -309.800799 Gnorm: 0.051393 CPU: 0.082 Cycle: 3 Energy: -309.800806 Gnorm: 0.003040 CPU: 0.090 **** Optimisation achieved **** Final enthalpy = -309.80080558 eV Final Gnorm = 0.00009611 Components of enthalpy : -------------------------------------------------------------------------------- Interatomic potentials = 62.91216603 eV Monopole - monopole (real) = -66.13450304 eV Monopole - monopole (recip)= -311.88006267 eV Monopole - monopole (total)= -378.01456571 eV Pressure*volume = 5.30159410 eV -------------------------------------------------------------------------------- Total lattice enthalpy : Primitive unit cell = -309.80080558 eV Non-primitive unit cell = -929.40241673 eV -------------------------------------------------------------------------------- Total lattice enthalpy (in kJmol-1): Primitive unit cell = -29891.0420 kJ/(mole unit cells) Non-primitive unit cell = -89673.1260 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.356538 0.000000 2 O c 0.295393 0.000000 0.250000 0.000000 3 Al s 0.000000 0.000000 0.356540 0.000000 4 O s 0.297355 0.000000 0.250000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 2.390740 1.380295 4.290074 -2.390740 1.380295 4.290074 0.000000 -2.760589 4.290074 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 5.101528 Angstrom dE/de1(xx) 0.000104 eV/strain b 5.101528 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.101528 Angstrom dE/de3(zz) -0.000060 eV/strain alpha 55.891090 Degrees dE/de4(yz) 0.000000 eV/strain beta 55.891090 Degrees dE/de5(xz) 0.000000 eV/strain gamma 55.891090 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 84.941558 Angs**3 Density of cell = 3.986535 g/cm**3 Non-primitive lattice parameters : a = 4.781481 b = 4.781481 c = 12.870223 alpha= 90.000000 beta= 90.000000 gamma= 120.000000 Non-primitive cell volume = 254.824673 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 -0.000041 0.000000 2 O c -0.000062 0.000000 0.000000 0.000000 3 Al s 0.000000 0.000000 0.000499 0.000000 4 O s -0.000253 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000253 0.000000 0.000499 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Al x 2.2512 -0.3204 -0.0000 y 0.3204 2.2512 -0.0000 z -0.0000 -0.0000 2.5425 ------------------------------------------------------------------------------- 2 O x -1.6217 0.0000 -0.0000 y 0.0000 -1.3798 0.1663 z -0.0000 0.2422 -1.6950 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 659.8289 345.9991 218.0439 48.7030 0.0000 0.0000 2 345.9991 659.8289 218.0439 -48.7030 0.0000 0.0000 3 218.0439 218.0439 625.9194 0.0000 -0.0000 0.0000 4 48.7030 -48.7030 0.0000 117.0059 0.0000 0.0000 5 0.0000 0.0000 -0.0000 0.0000 117.0059 48.7030 6 0.0000 0.0000 0.0000 0.0000 48.7030 161.9149 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002415 -0.001244 -0.000408 -0.001523 0.000000 -0.000000 2 -0.001244 0.002415 -0.000408 0.001523 -0.000000 0.000000 3 -0.000408 -0.000408 0.001882 -0.000000 0.000000 -0.000000 4 -0.001523 0.001523 -0.000000 0.009815 -0.000000 0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.009770 -0.002939 6 -0.000000 0.000000 -0.000000 0.000000 -0.002939 0.007060 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 385.76999 389.97230 387.87115 Shear Modulus (GPa) = 130.41044 156.75137 143.58091 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.71950 6.27058 6.00137 Velocity P-wave (km/s) = 11.84843 12.25762 12.05476 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00259222 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 414.05633 414.05633 531.38408 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.51511 0.21678 Poissons Ratio (y) = 0.51511 0.21678 Poissons Ratio (z) = 0.16892 0.16892 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 y 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 y 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 z 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 9.89242 -0.00000 0.00000 y -0.00000 9.89242 -0.00000 z 0.00000 -0.00000 13.96294 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 5.50328 -0.00000 0.00000 y -0.00000 5.50328 -0.00000 z 0.00000 -0.00000 5.96634 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.14522 2 = 3.14522 3 = 3.73670 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 2.34591 2 = 2.34591 3 = 2.44261 ------------------------------------------------------------------------------- Time to end of optimisation = 0.1119 seconds ******************************************************************************** * Output for configuration 3 * ******************************************************************************** Components of enthalpy : -------------------------------------------------------------------------------- Interatomic potentials = 63.08516927 eV Monopole - monopole (real) = -126.96762275 eV Monopole - monopole (recip)= -250.81566546 eV Monopole - monopole (total)= -377.78328821 eV Pressure*volume = 10.60951405 eV -------------------------------------------------------------------------------- Total lattice enthalpy : Primitive unit cell = -304.08860489 eV Non-primitive unit cell = -912.26581466 eV -------------------------------------------------------------------------------- Total lattice enthalpy (in kJmol-1): Primitive unit cell = -29339.9020 kJ/(mole unit cells) Non-primitive unit cell = -88019.7059 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 6 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of bulk optimisation : Cycle: 0 Energy: -304.088605 Gnorm: 19.393728 CPU: 0.117 ** Hessian calculated ** Cycle: 1 Energy: -304.563835 Gnorm: 0.679302 CPU: 0.127 Cycle: 2 Energy: -304.565100 Gnorm: 0.070721 CPU: 0.135 Cycle: 3 Energy: -304.565126 Gnorm: 0.001669 CPU: 0.143 **** Optimisation achieved **** Final enthalpy = -304.56512652 eV Final Gnorm = 0.00003890 Components of enthalpy : -------------------------------------------------------------------------------- Interatomic potentials = 66.16972069 eV Monopole - monopole (real) = -66.62928571 eV Monopole - monopole (recip)= -314.45138700 eV Monopole - monopole (total)= -381.08067270 eV Pressure*volume = 10.34582550 eV -------------------------------------------------------------------------------- Total lattice enthalpy : Primitive unit cell = -304.56512652 eV Non-primitive unit cell = -913.69537955 eV -------------------------------------------------------------------------------- Total lattice enthalpy (in kJmol-1): Primitive unit cell = -29385.8790 kJ/(mole unit cells) Non-primitive unit cell = -88157.6370 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.356833 0.000000 2 O c 0.295001 0.000000 0.250000 0.000000 3 Al s 0.000000 0.000000 0.356834 0.000000 4 O s 0.297254 0.000000 0.250000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 2.373598 1.370397 4.246626 -2.373598 1.370397 4.246626 0.000000 -2.740795 4.246626 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 5.054284 Angstrom dE/de1(xx) -0.000168 eV/strain b 5.054284 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.054284 Angstrom dE/de3(zz) -0.000116 eV/strain alpha 56.019396 Degrees dE/de4(yz) 0.000000 eV/strain beta 56.019396 Degrees dE/de5(xz) 0.000000 eV/strain gamma 56.019396 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 82.879839 Angs**3 Density of cell = 4.085704 g/cm**3 Non-primitive lattice parameters : a = 4.747196 b = 4.747196 c = 12.739877 alpha= 90.000000 beta= 90.000000 gamma= 120.000000 Non-primitive cell volume = 248.639517 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 -0.000051 0.000000 2 O c -0.000020 0.000000 0.000000 0.000000 3 Al s 0.000000 0.000000 -0.000096 0.000000 4 O s -0.000016 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000020 0.000000 0.000096 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Al x 2.0838 -0.2755 -0.0000 y 0.2755 2.0838 -0.0000 z -0.0000 -0.0000 2.3715 ------------------------------------------------------------------------------- 2 O x -1.5102 0.0000 -0.0000 y 0.0000 -1.2682 0.0930 z -0.0000 0.1664 -1.5810 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 705.4813 373.0497 253.3670 50.9491 0.0000 0.0000 2 373.0497 705.4813 253.3670 -50.9491 0.0000 0.0000 3 253.3670 253.3670 643.2939 0.0000 -0.0000 0.0000 4 50.9491 -50.9491 0.0000 134.6888 0.0000 0.0000 5 0.0000 0.0000 -0.0000 0.0000 134.6888 50.9491 6 0.0000 0.0000 0.0000 0.0000 50.9491 176.2158 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002270 -0.001132 -0.000448 -0.001287 0.000000 -0.000000 2 -0.001132 0.002270 -0.000448 0.001287 -0.000000 0.000000 3 -0.000448 -0.000448 0.001907 -0.000000 0.000000 -0.000000 4 -0.001287 0.001287 -0.000000 0.008398 -0.000000 0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.008336 -0.002410 6 -0.000000 0.000000 -0.000000 0.000000 -0.002410 0.006372 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 418.32010 423.75818 421.03914 Shear Modulus (GPa) = 145.31347 167.41687 156.36517 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.96375 6.40127 6.18638 Velocity P-wave (km/s) = 12.23961 12.58381 12.41290 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00239051 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 440.48990 440.48990 524.25269 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.49884 0.23492 Poissons Ratio (y) = 0.49884 0.23492 Poissons Ratio (z) = 0.19738 0.19738 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 y 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 z -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 y 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 z -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 8.95635 -0.00000 0.00000 y -0.00000 8.95635 -0.00000 z 0.00000 -0.00000 12.50264 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 5.39245 -0.00000 0.00000 y -0.00000 5.39245 -0.00000 z 0.00000 -0.00000 5.86830 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.99272 2 = 2.99272 3 = 3.53591 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 2.32217 2 = 2.32217 3 = 2.42246 ------------------------------------------------------------------------------- Time to end of optimisation = 0.1648 seconds Peak dynamic memory used = 0.62 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0031 Calculation of reciprocal space energy using symmetry 0.0047 Calculation of real space energy and derivatives 0.0352 Calculation of real space energy using symmetry 0.1068 Symmetry generation of equivalent positions 0.0007 -------------------------------------------------------------------------------- Total CPU time 0.1648 -------------------------------------------------------------------------------- Dump file written as example26.grs Job Finished at 15:29.40 21st December 2016 ******************************************* gulp < ./example27.gin | tee ./example27.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * ******************************************************************************** Job Started at 15:29.40 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg6O6 Number of irreducible atoms/shells = 18 Total number atoms/shells = 18 Dimensionality = 2 : Surface Surface Cartesian vectors (Angstroms) : 4.235384 0.000000 0.000000 0.000000 4.235384 0.000000 Surface cell parameters (Angstroms/Degrees): a = 4.2354 alpha = 90.0000 b = 4.2354 Initial surface area = 17.938478 Angs**2 Initial surface dipole = -0.000000 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- Region 1 : -------------------------------------------------------------------------------- 1 Mg c 0.500000 * 0.500000 * -4.2354 * 2.00000 1.000000 2 Mg c 0.000000 * 0.000000 * -4.2354 * 2.00000 1.000000 3 O c 0.500000 * 0.000000 * -4.2354 * 0.93450 1.000000 4 O c 0.000000 * 0.500000 * -4.2354 * 0.93450 1.000000 13 O s 0.500000 * 0.000000 * -4.2354 * -2.93450 1.000000 14 O s 0.000000 * 0.500000 * -4.2354 * -2.93450 1.000000 -------------------------------------------------------------------------------- Region 2 : Rigid translation fixed in xyz -------------------------------------------------------------------------------- 5 Mg c 0.500000 0.000000 -6.3531 2.00000 1.000000 6 Mg c 0.000000 0.500000 -6.3531 2.00000 1.000000 7 O c 0.500000 0.500000 -6.3531 0.93450 1.000000 8 O c 0.000000 0.000000 -6.3531 0.93450 1.000000 15 O s 0.500000 0.500000 -6.3531 -2.93450 1.000000 16 O s 0.000000 0.000000 -6.3531 -2.93450 1.000000 -------------------------------------------------------------------------------- Region 3 : Rigid translation fixed in xy -------------------------------------------------------------------------------- 9 Mg c 0.502361 0.004722 -2.1177 * 2.00000 1.000000 10 Mg c 0.002361 0.504722 -2.1177 2.00000 1.000000 11 O c 0.502361 0.504722 -2.1177 0.93450 1.000000 12 O c 0.002361 0.004722 -2.1177 0.93450 1.000000 17 O s 0.502361 0.504722 -2.1177 -2.93450 1.000000 18 O s 0.002361 0.004722 -2.1177 -2.93450 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 9 z 10 z 1.00000 0.0000 2 9 z 11 z 1.00000 0.0000 3 9 z 12 z 1.00000 0.0000 4 9 z 17 z 1.00000 0.0000 5 9 z 18 z 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.934500 0.730 0.000 1.360 O Shell 8 0.00 -2.934500 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.135E+04 0.298 0.00 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 20.4 0.00 0.000 8.000 O c O s Spring (c-s) 51.7 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 34.97709202 eV Monopole - monopole (real) = -115.03130169 eV Monopole - monopole (recip)= -163.05774366 eV Monopole - monopole (total)= -278.08904535 eV -------------------------------------------------------------------------------- Total lattice energy = -243.11195333 eV -------------------------------------------------------------------------------- Total lattice energy = -23456.5872 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 19 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of surface optimisation : Cycle: 0 Energy: -243.111953 Gnorm: 0.040576 CPU: 0.012 ** Hessian calculated ** Cycle: 1 Energy: -243.119218 Gnorm: 0.000625 CPU: 0.019 **** Optimisation achieved **** Final energy = -243.11921928 eV Final Gnorm = 0.00001845 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 35.51766004 eV Monopole - monopole (real) = -115.57703544 eV Monopole - monopole (recip)= -163.05984388 eV Monopole - monopole (total)= -278.63687932 eV -------------------------------------------------------------------------------- Total lattice energy = -243.11921928 eV -------------------------------------------------------------------------------- Total lattice energy = -23457.2882 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.501181 0.502362 -4.253086 0.000000 2 Mg c 0.001181 0.002362 -4.253086 0.000000 3 O c 0.501181 0.002362 -4.253086 0.000000 4 O c 0.001181 0.502362 -4.253086 0.000000 5 Mg c 0.500000 0.000000 -6.353080 0.000000 6 Mg c 0.000000 0.500000 -6.353080 0.000000 7 O c 0.500000 0.500000 -6.353080 0.000000 8 O c 0.000000 0.000000 -6.353080 0.000000 9 Mg c 0.502361 0.004722 -2.153091 0.000000 10 Mg c 0.002361 0.504722 -2.153091 0.000000 11 O c 0.502361 0.504722 -2.153091 0.000000 12 O c 0.002361 0.004722 -2.153091 0.000000 13 O s 0.501181 0.002362 -4.253086 0.000000 14 O s 0.001181 0.502362 -4.253086 0.000000 15 O s 0.500000 0.500000 -6.353080 0.000000 16 O s 0.000000 0.000000 -6.353080 0.000000 17 O s 0.502361 0.504722 -2.153091 0.000000 18 O s 0.002361 0.004722 -2.153091 0.000000 -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a b z Radius Label (eV) (eV) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000050 0.000098 -0.000004 0.000000 2 Mg c 0.000049 0.000098 -0.000004 0.000000 3 O c -0.000027 -0.000074 -0.000002 0.000000 4 O c -0.000041 -0.000061 -0.000002 0.000000 5 Mg c 0.000000 0.000000 0.000000 0.000000 6 Mg c 0.000000 0.000000 0.000000 0.000000 7 O c 0.000000 0.000000 0.000000 0.000000 8 O c 0.000000 0.000000 0.000000 0.000000 9 Mg c 0.000000 0.000000 0.000194 0.000000 10 Mg c 0.000000 0.000000 0.000000 0.000000 11 O c 0.000000 0.000000 0.000000 0.000000 12 O c 0.000000 0.000000 0.000000 0.000000 13 O s 0.000064 0.000147 -0.000001 0.000000 14 O s 0.000078 0.000134 -0.000001 0.000000 15 O s 0.000000 0.000000 0.000000 0.000000 16 O s 0.000000 0.000000 0.000000 0.000000 17 O s 0.000000 0.000000 0.000000 0.000000 18 O s 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000078 0.000147 0.000194 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.0273 seconds Peak dynamic memory used = 0.57 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0066 Calculation of real space energy and derivatives 0.0097 Calculation of matrix inversion 0.0002 -------------------------------------------------------------------------------- Total CPU time 0.0273 -------------------------------------------------------------------------------- Dump file written as example27.grs Job Finished at 15:29.40 21st December 2016 ******************************************* gulp < ./example28.gin | tee ./example28.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * defect - perform defect calculation after bulk run * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * distance - calculate distances * ******************************************************************************** Job Started at 15:29.40 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si8 Number of irreducible atoms/shells = 8 Total number atoms/shells = 8 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.400000 0.000000 0.000000 0.000000 5.400000 0.000000 0.000000 0.000000 5.400000 Cell parameters (Angstroms/Degrees): a = 5.4000 alpha = 90.0000 b = 5.4000 beta = 90.0000 c = 5.4000 gamma = 90.0000 Initial cell volume = 157.464000 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.00000 1.000000 2 Si c 0.000000 * 0.500000 * 0.500000 * 0.00000 1.000000 3 Si c 0.500000 * 0.000000 * 0.500000 * 0.00000 1.000000 4 Si c 0.500000 * 0.500000 * 0.000000 * 0.00000 1.000000 5 Si c 0.250000 * 0.250000 * 0.250000 * 0.00000 1.000000 6 Si c 0.250000 * 0.750000 * 0.750000 * 0.00000 1.000000 7 Si c 0.750000 * 0.250000 * 0.750000 * 0.00000 1.000000 8 Si c 0.750000 * 0.750000 * 0.250000 * 0.00000 1.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 3.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 2 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 3 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 4 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 5 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 6 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 7 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 8 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Bond-order two-body potentials : -------------------------------------------------------------------------------- Atom Types A B Cutoffs(Ang) 1 2 ZetaA ZetaB Taper Max -------------------------------------------------------------------------------- Si c Si c 1830.8000000000 471.1800000000 2.7000 3.0000 2.479900000 1.732200000 -------------------------------------------------------------------------------- Bond-order repulsive : -------------------------------------------------------------------------------- Atom Type Alpha N Lambda M 1/2 1/2 -------------------------------------------------------------------------------- Si c 0.00000000 0.78734000 1.73220000 3 Si c -------------------------------------------------------------------------------- Bond-order attractive : -------------------------------------------------------------------------------- Atom Type Alpha N Lambda M 1/2 1/2 C D H -------------------------------------------------------------------------------- Si c Theta 0.00000110 0.78734000 1.73220000 3 Si c 100390.00000000 16.21800000 -0.59826000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Bond-order potentials = -37.02225038 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -37.02225038 eV -------------------------------------------------------------------------------- Total lattice energy = -3572.0812 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 27 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of bulk optimisation : Cycle: 0 Energy: -37.022250 Gnorm: 0.113417 CPU: 0.010 ** Hessian calculated ** Cycle: 1 Energy: -37.037804 Gnorm: 0.000433 CPU: 0.011 **** Optimisation achieved **** Final energy = -37.03780403 eV Final Gnorm = 0.00000002 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Bond-order potentials = -37.03780403 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -37.03780403 eV -------------------------------------------------------------------------------- Total lattice energy = -3573.5819 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c 0.000000 0.500000 0.500000 0.000000 3 Si c 0.500000 0.000000 0.500000 0.000000 4 Si c 0.500000 0.500000 0.000000 0.000000 5 Si c 0.250000 0.250000 0.250000 0.000000 6 Si c 0.250000 0.750000 0.750000 0.000000 7 Si c 0.750000 0.250000 0.750000 0.000000 8 Si c 0.750000 0.750000 0.250000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 5.431979 0.000000 0.000000 0.000000 5.431979 0.000000 0.000000 0.000000 5.431979 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 5.431979 Angstrom dE/de1(xx) 0.000000 eV/strain b 5.431979 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.431979 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain gamma 90.000000 Degrees dE/de6(xy) -0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 160.278119 Angs**3 Density of cell = 2.328217 g/cm**3 Non-primitive cell volume = 160.278119 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c 0.000000 0.000000 0.000000 0.000000 3 Si c 0.000000 0.000000 0.000000 0.000000 4 Si c 0.000000 0.000000 0.000000 0.000000 5 Si c 0.000000 0.000000 0.000000 0.000000 6 Si c -0.000000 -0.000000 -0.000000 0.000000 7 Si c -0.000000 -0.000000 -0.000000 0.000000 8 Si c -0.000000 -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 3.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core Si core 4 2.3521 -------------------------------------------------------------------------------- 2 Si core Si core 4 2.3521 -------------------------------------------------------------------------------- 3 Si core Si core 4 2.3521 -------------------------------------------------------------------------------- 4 Si core Si core 4 2.3521 -------------------------------------------------------------------------------- 5 Si core Si core 4 2.3521 -------------------------------------------------------------------------------- 6 Si core Si core 4 2.3521 -------------------------------------------------------------------------------- 7 Si core Si core 4 2.3521 -------------------------------------------------------------------------------- 8 Si core Si core 4 2.3521 -------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 142.5315 75.3849 75.3849 0.0000 -0.0000 -0.0000 2 75.3849 142.5315 75.3849 -0.0000 0.0000 -0.0000 3 75.3849 75.3849 142.5315 -0.0000 -0.0000 0.0000 4 0.0000 -0.0000 -0.0000 69.0146 0.0000 0.0000 5 -0.0000 0.0000 -0.0000 0.0000 69.0146 0.0000 6 -0.0000 -0.0000 0.0000 0.0000 0.0000 69.0146 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.011065 -0.003828 -0.003828 -0.000000 0.000000 0.000000 2 -0.003828 0.011065 -0.003828 0.000000 -0.000000 0.000000 3 -0.003828 -0.003828 0.011065 0.000000 0.000000 -0.000000 4 -0.000000 0.000000 0.000000 0.014490 -0.000000 -0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.014490 -0.000000 6 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.014490 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 97.76707 97.76707 97.76707 Shear Modulus (GPa) = 48.52473 54.83805 51.68139 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 4.56531 4.85321 4.71146 Velocity P-wave (km/s) = 8.35354 8.56721 8.46105 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.01022839 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 90.37494 90.37494 90.37494 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.34593 0.34593 Poissons Ratio (y) = 0.34593 0.34593 Poissons Ratio (z) = 0.34593 0.34593 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.00000 0.00000 0.00000 y 0.00000 1.00000 0.00000 z 0.00000 0.00000 1.00000 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.00000 2 = 1.00000 3 = 1.00000 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) [NB: Negative implies an imaginary mode]: -0.00 -0.00 0.00 230.00 230.00 230.00 230.00 230.00 230.00 406.66 406.66 406.66 406.66 406.66 406.66 496.70 496.70 496.70 496.70 496.70 496.70 535.96 535.96 535.96 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.521235 eV -------------------------------------------------------------------------------- Time to end of optimisation = 0.0161 seconds ******************************************************************************** * Defect calculation for configuration 1 : * ******************************************************************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! WARNING : Ambiguous vacancy specifier used !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Total number of defects = 1 Total charge on defect = 0.00 Defect centre is at 0.0000 0.0000 0.0000 Frac Region 1 radius = 4.0000 Number of ions = 16 Number of symmetry inequivalent region 1 ions = 2 Region 2 radius = 10.0000 Number of ions = 174 Number of symmetry inequivalent region 2a ions = 15 Region 2a mode = 4 : screened electrostatics due to region 1 neglect correction to region 1 forces from 2a region 2a displacements based on defects only Region 2a ions will only interact with defects in region 1 Vacancies: -------------------------------------------------------------------------------- Specification type Symbol/Number x y z -------------------------------------------------------------------------------- Atom Si -------------------------------------------------------------------------------- Symmetry reduced region 1 (Relative to defect centre) : -------------------------------------------------------------------------------- No. Atomic x y z Radius Multiplicity Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si c 1.3580 * 1.3580 1.3580 0.0000 4 2 Si c 0.0000 * -2.7160 * -2.7160 0.0000 12 -------------------------------------------------------------------------------- Constraints on symmetry reduced coordinates : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Variable Variable -------------------------------------------------------------------------------- 1 1 x 1 y 1.00000 2 1 x 1 z 1.00000 3 2 y 2 z 1.00000 -------------------------------------------------------------------------------- Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 0.00000000 eV Region 1 - region 2a (unrelaxed) = 0.00000000 eV Region 1 - 2a (relaxed - correction) = 0.00000000 eV Region 1 (Total) = 8.73328524 eV Region 2a = 0.00000000 eV Region 2b = 0.00000000 eV -------------------------------------------------------------------------------- Total defect energy = 8.73328524 eV -------------------------------------------------------------------------------- Number of variables = 3 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.0000000 Maximum parameter tolerance = 0.0000100 Maximum function tolerance = 0.0000100 Maximum gradient tolerance = 0.0010000 Symmetry adapted optimisation Symmetry to be used for second derivatives Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of defect optimisation : Cycle: 0 Defect Energy: 8.733285 Gnorm: 2.496828 CPU: 0.024 ** Hessian calculated ** Cycle: 1 Defect Energy: 8.332045 Gnorm: 0.058767 CPU: 0.031 Cycle: 2 Defect Energy: 8.332807 Gnorm: 0.039540 CPU: 0.034 Cycle: 3 Defect Energy: 8.333324 Gnorm: 0.027657 CPU: 0.035 Cycle: 4 Defect Energy: 8.333692 Gnorm: 0.019363 CPU: 0.038 Cycle: 5 Defect Energy: 8.333955 Gnorm: 0.013557 CPU: 0.040 Cycle: 6 Defect Energy: 8.334141 Gnorm: 0.009491 CPU: 0.043 Cycle: 7 Defect Energy: 8.334272 Gnorm: 0.006644 CPU: 0.045 Cycle: 8 Defect Energy: 8.334365 Gnorm: 0.004651 CPU: 0.048 Cycle: 9 Defect Energy: 8.334430 Gnorm: 0.003256 CPU: 0.050 Cycle: 10 Defect Energy: 8.334476 Gnorm: 0.002279 CPU: 0.053 ** Hessian calculated ** Cycle: 11 Defect Energy: 8.334508 Gnorm: 0.001597 CPU: 0.058 Cycle: 12 Defect Energy: 8.334530 Gnorm: 0.001118 CPU: 0.061 Cycle: 13 Defect Energy: 8.334546 Gnorm: 0.000782 CPU: 0.063 Cycle: 14 Defect Energy: 8.334557 Gnorm: 0.000548 CPU: 0.066 **** Optimisation achieved **** Final defect energy = 8.33456290 Final defect Gnorm = 0.00042130 Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 0.00000000 eV Region 1 - region 2a (unrelaxed) = 0.00000000 eV Region 1 - 2a (relaxed - correction) = 0.00000000 eV Region 1 (Total) = 8.33456290 eV Region 2a = 0.00000000 eV Region 2b = 0.00000000 eV -------------------------------------------------------------------------------- Total defect energy = 8.33456290 eV -------------------------------------------------------------------------------- Final coordinates of region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Charge Label (Angs) (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Si c 1.485044 1.485044 1.485044 0.000000 0.000000 2 Si c 1.485044 -1.485044 -1.485044 0.000000 0.000000 3 Si c -1.485044 1.485044 -1.485044 0.000000 0.000000 4 Si c -1.485044 -1.485044 1.485044 0.000000 0.000000 5 Si c -0.022117 -2.730013 -2.730013 0.000000 0.000000 6 Si c 0.022117 -2.730013 2.730013 0.000000 0.000000 7 Si c 0.022117 2.730013 -2.730013 0.000000 0.000000 8 Si c -0.022117 2.730013 2.730013 0.000000 0.000000 9 Si c -2.730013 -0.022117 -2.730013 0.000000 0.000000 10 Si c -2.730013 0.022117 2.730013 0.000000 0.000000 11 Si c 2.730013 0.022117 -2.730013 0.000000 0.000000 12 Si c 2.730013 -0.022117 2.730013 0.000000 0.000000 13 Si c -2.730013 -2.730013 -0.022117 0.000000 0.000000 14 Si c -2.730013 2.730013 0.022117 0.000000 0.000000 15 Si c 2.730013 -2.730013 0.022117 0.000000 0.000000 16 Si c 2.730013 2.730013 -0.022117 0.000000 0.000000 -------------------------------------------------------------------------------- Final coordinates of symmetry reduced region 1 (relative to defect centre): -------------------------------------------------------------------------------- No. Atomic x y z Charge Label (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Si c 1.485044 1.485044 1.485044 0.000000 2 Si c -0.022117 -2.730013 -2.730013 0.000000 -------------------------------------------------------------------------------- Final derivatives for region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000601 0.000000 0.000000 0.000000 2 Si c -0.000459 -0.001013 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.0686 seconds Peak dynamic memory used = 0.65 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of Bond Order energy and derivatives 0.0347 Calculation of phonons 0.0005 Calculation of scattering 0.0000 Calculation for region 1 energy and derivatives (2-b) 0.0048 Calculation for region 2a energy 0.0038 Calculation of matrix inversion 0.0002 Symmetry generation of equivalent positions 0.0010 -------------------------------------------------------------------------------- Total CPU time 0.0687 -------------------------------------------------------------------------------- Dump file written as example28.grs **** GULP has completed with 1 warning - beware! **** Job Finished at 15:29.41 21st December 2016 ******************************************* gulp < ./example29.gin | tee ./example29.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * sm - electronegativity equalisation method (Streitz and Mintmire) * ******************************************************************************** Job Started at 15:29.41 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 2 Total number atoms/shells = 10 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.00000 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.00000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 0.000000 1.350 0.000 2.050 O Core 8 16.00 0.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Al c Al c Buckingham 4.47 0.991 0.00 0.00 0.000 12.000 O c Al c Buckingham 62.9 0.444 0.00 0.00 0.000 12.000 O c O c Buckingham 0.332E+04 0.291 0.00 0.00 0.000 12.000 Al c Al c Rydberg 0.159 5.95 3.37 0.00 0.000 12.000 O c Al c Rydberg 0.946E-01 9.99 2.36 0.00 0.000 12.000 O c O c Rydberg 1.87 16.8 2.01 0.00 0.000 12.000 Al c Al c Many-body 0.00 0.00 0.00 0.00 0.000 8.000 O c Al c Many-body 0.00 0.00 0.00 0.00 0.000 8.000 O c O c Many-body 0.00 0.00 0.00 0.00 0.000 8.000 -------------------------------------------------------------------------------- Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional Form A B C n -------------------------------------------------------------------------------- Al c Exponential 0.1477 2.018 3.366 0 O c Exponential 1.000 6.871 2.005 0 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Al c 1.000000 O c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Square Root -------------------------------------------------------------------------------- Atom A -------------------------------------------------------------------------------- Al c 1.987699 O c 2.116850 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Final charges from EEM : -------------------------------------------------------------------------------- Atom no. Atomic No. Charge -------------------------------------------------------------------------------- 1 13 2.8394673 2 8 -1.8929782 -------------------------------------------------------------------------------- Electronegativity = -2.506384 eV Self energy = 255.141186 eV -------------------------------------------------------------------------------- Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 48.50474732 eV Many-body potentials = -76.39549421 eV Monopole - monopole (real) = -125.83712280 eV Monopole - monopole (recip)= -212.59686939 eV Monopole - monopole (total)= -338.43399219 eV Self energy (EEM/QEq/SM) = 255.14118610 eV SM Coulomb correction = 47.67460268 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -63.50895031 eV Non-primitive unit cell = -190.52685092 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -6127.6429 kJ/(mole unit cells) Non-primitive unit cell = -18382.9286 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 4 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used only for first derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -63.508950 Gnorm: 14.103850 CPU: 3.762 ** Hessian calculated ** Cycle: 1 Energy: -63.616818 Gnorm: 0.153552 CPU: 3.768 Cycle: 2 Energy: -63.617080 Gnorm: 0.041117 CPU: 3.775 **** Optimisation achieved **** Final energy = -63.61708144 eV Final Gnorm = 0.00039417 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 49.38212076 eV Many-body potentials = -77.02681588 eV Monopole - monopole (real) = -128.21737360 eV Monopole - monopole (recip)= -216.31019810 eV Monopole - monopole (total)= -344.52757170 eV Self energy (EEM/QEq/SM) = 259.50709722 eV SM Coulomb correction = 49.04808816 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -63.61708144 eV Non-primitive unit cell = -190.85124432 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -6138.0759 kJ/(mole unit cells) Non-primitive unit cell = -18414.2276 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Charge Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.355063 0.000000 2.861028 2 O c 0.303067 0.000000 0.250000 0.000000 -1.907352 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 2.372748 1.369907 4.335797 -2.372748 1.369907 4.335797 0.000000 -2.739813 4.335797 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 5.128910 Angstrom dE/de1(xx) -0.001411 eV/strain b 5.128910 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.128910 Angstrom dE/de3(zz) 0.000646 eV/strain alpha 55.112901 Degrees dE/de4(yz) 0.000000 eV/strain beta 55.112901 Degrees dE/de5(xz) 0.000000 eV/strain gamma 55.112901 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 84.559581 Angs**3 Density of cell = 4.004543 g/cm**3 Non-primitive lattice parameters : a = 4.745496 b = 4.745496 c = 13.007391 alpha= 90.000000 beta= 90.000000 gamma= 120.000000 Non-primitive cell volume = 253.678743 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.000129 0.000000 2 O c -0.000247 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000247 0.000000 0.000129 0.000000 -------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 457.1793 171.9342 110.7825 36.8876 -0.0000 0.0000 2 171.9342 457.1793 110.7825 -36.8876 0.0000 0.0000 3 110.7825 110.7825 472.3209 -0.0000 0.0000 0.0000 4 36.8876 -36.8876 -0.0000 107.6659 0.0000 0.0000 5 -0.0000 0.0000 0.0000 0.0000 107.6659 36.8876 6 0.0000 0.0000 0.0000 0.0000 36.8876 142.6226 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002790 -0.001057 -0.000406 -0.001318 0.000000 -0.000000 2 -0.001057 0.002790 -0.000406 0.001318 -0.000000 0.000000 3 -0.000406 -0.000406 0.002308 -0.000000 0.000000 -0.000000 4 -0.001318 0.001318 -0.000000 0.010191 -0.000000 -0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.010191 -0.002636 6 -0.000000 0.000000 -0.000000 -0.000000 -0.002636 0.007693 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 241.10370 241.51978 241.31174 Shear Modulus (GPa) = 121.70040 137.80288 129.75164 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.51277 5.86614 5.69220 Velocity P-wave (km/s) = 10.03635 10.30503 10.17158 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00414759 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 358.46928 358.46928 433.30488 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.37889 0.17609 Poissons Ratio (y) = 0.37889 0.17609 Poissons Ratio (z) = 0.14568 0.14568 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 y -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 y -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 z -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 9.31531 -0.00000 -0.00000 y -0.00000 9.31531 -0.00000 z -0.00000 -0.00000 10.81408 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.05210 2 = 3.05210 3 = 3.28848 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) [NB: Negative implies an imaginary mode]: -257.13 -257.13 -0.00 0.00 0.00 172.50 172.50 216.14 216.14 303.02 310.07 345.56 438.60 438.60 446.24 482.10 482.10 502.84 502.84 570.39 588.51 632.16 645.94 645.94 694.92 846.16 846.16 859.46 859.46 945.52 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.816061 eV -------------------------------------------------------------------------------- Time to end of optimisation = 14.4256 seconds Final charges from EEM : -------------------------------------------------------------------------------- Atom no. Atomic No. Charge -------------------------------------------------------------------------------- 1 13 2.8610275 2 8 -1.9073517 -------------------------------------------------------------------------------- Electronegativity = -2.632648 eV Self energy = 259.507097 eV -------------------------------------------------------------------------------- Peak dynamic memory used = 0.69 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0021 Calculation of reciprocal space energy using symmetry 0.0004 Calculation of real space energy and derivatives 0.0187 Calculation of real space energy using symmetry 0.0145 Calculation of many-body energy and derivatives 14.3399 Calculation of phonons 3.2121 Calculation of scattering 0.0000 Electronegativity equalisation 0.0345 Symmetry generation of equivalent positions 0.0008 -------------------------------------------------------------------------------- Total CPU time 14.4270 -------------------------------------------------------------------------------- Job Finished at 15:29.55 21st December 2016 ******************************************* gulp < ./example2.gin | tee ./example2.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * optimise - perform optimisation run after fitting * * conp - constant pressure calculation * * simultaneous - relax shell positions and radii during fitting * ******************************************************************************** Job Started at 15:29.55 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.213100 * 0.86902 1.000000 3 O s 0.431813 * 0.264902 * 0.204106 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s General 0 6 0.128E+04 0.321 10.7 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- Potentials with energy / gradient boundary corrections : -------------------------------------------------------------------------------- Potential Atom1 Atom2 Type of correction -------------------------------------------------------------------------------- General 0 6 Si c O s Gradient -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.20 -------------------------------------------------------------------------------- Number of variables = 4 Number of observables = 9 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Derivative 0.000000 1.0000 a 1 2 Derivative 0.000000 1.0000 c 1 3 Derivative 0.000000 1.0000 1 x 1 4 Derivative 0.000000 1.0000 2 x 1 5 Derivative 0.000000 1.0000 2 y 1 6 Derivative 0.000000 1.0000 2 z 1 7 Derivative 0.000000 1.0000 3 x 1 8 Derivative 0.000000 1.0000 3 y 1 9 Derivative 0.000000 1.0000 3 z 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 1283.037674 General A 2 0.431813 Shell position 1 3 x 3 0.264902 Shell position 1 3 y 4 0.204106 Shell position 1 3 z -------------------------------------------------------------------------------- Symmetry constraints used for fitting Simultaneous optimisation will be performed during fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Start of fitting : Cycle: 0 Sum sqs: 44.629893 Gnorm: 9302.085715 CPU: 0.017 ** Hessian calculated ** Cycle: 1 Sum sqs: 44.391505 Gnorm: 1868.540924 CPU: 0.030 Cycle: 2 Sum sqs: 44.303615 Gnorm: 1348.759768 CPU: 0.041 Cycle: 3 Sum sqs: 44.286570 Gnorm: 167.659024 CPU: 0.052 Cycle: 4 Sum sqs: 44.285227 Gnorm: 0.038738 CPU: 0.063 **** Fit completed successfully **** Final sum of squares = 44.285227 Final gradient norm = 0.038738 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 1283.037674 1282.826200 General A 2 0.431813 0.431781 Shell position 1 3 x 3 0.264902 0.264881 Shell position 1 3 y 4 0.204106 0.204116 Shell position 1 3 z -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 -0.005540 General A 2 -0.002505 Shell position 1 3 x 3 0.036576 Shell position 1 3 y 4 0.011216 Shell position 1 3 z -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Derivative 0.00000 1.99041 3.96172 2 Derivative 0.00000 1.18981 1.41565 3 Derivative 0.00000 -4.92852 24.29035 4 Derivative 0.00000 2.49896 6.24481 5 Derivative 0.00000 -1.10779 1.22721 6 Derivative 0.00000 -0.53267 0.28373 7 Derivative 0.00000 1.25483 1.57459 8 Derivative 0.00000 -2.20546 4.86407 9 Derivative 0.00000 0.65046 0.42309 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Derivative 0.00000 1.91682 1.99041 2 Derivative 0.00000 1.16286 1.18981 3 Derivative 0.00000 -5.04087 -4.92852 4 Derivative 0.00000 2.25756 2.49896 5 Derivative 0.00000 -1.16667 -1.10779 6 Derivative 0.00000 -0.15218 -0.53267 7 Derivative 0.00000 1.74011 1.25483 8 Derivative 0.00000 -2.24048 -2.20546 9 Derivative 0.00000 0.15640 0.65046 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s General 0 6 0.128E+04 0.321 10.7 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- Potentials with energy / gradient boundary corrections : -------------------------------------------------------------------------------- Potential Atom1 Atom2 Type of correction -------------------------------------------------------------------------------- General 0 6 Si c O s Gradient -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.20 -------------------------------------------------------------------------------- Total time to end of fitting = 0.0637 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 104.23892772 eV Three-body potentials = 0.05944598 eV Monopole - monopole (real) = -111.25274278 eV Monopole - monopole (recip)= -379.17554672 eV Monopole - monopole (total)= -490.42828950 eV -------------------------------------------------------------------------------- Total lattice energy = -386.12991580 eV -------------------------------------------------------------------------------- Total lattice energy = -37255.6343 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 9 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -386.129916 Gnorm: 0.739413 CPU: 0.066 ** Hessian calculated ** Cycle: 1 Energy: -386.166774 Gnorm: 0.343048 CPU: 0.068 Cycle: 2 Energy: -386.169877 Gnorm: 0.065131 CPU: 0.071 Cycle: 3 Energy: -386.169951 Gnorm: 0.012731 CPU: 0.074 **** Optimisation achieved **** Final energy = -386.16995224 eV Final Gnorm = 0.00045345 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 106.68131799 eV Three-body potentials = 0.04823902 eV Monopole - monopole (real) = -108.39520211 eV Monopole - monopole (recip)= -384.50430714 eV Monopole - monopole (total)= -492.89950925 eV -------------------------------------------------------------------------------- Total lattice energy = -386.16995224 eV -------------------------------------------------------------------------------- Total lattice energy = -37259.4972 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.464197 0.000000 0.333333 0.000000 2 O c 0.408410 0.277857 0.224227 0.000000 3 O s 0.428298 0.275377 0.212460 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.837879 0.000000 0.000000 -2.418939 4.189726 0.000000 0.000000 0.000000 5.347047 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.837879 Angstrom dE/de1(xx) -0.000208 eV/strain b 4.837879 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.347047 Angstrom dE/de3(zz) -0.001635 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 108.381365 Angs**3 Density of cell = 2.762007 g/cm**3 Non-primitive cell volume = 108.381365 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000764 0.000000 0.000000 0.000000 2 O c 0.001477 -0.002020 0.001193 0.000000 3 O s 0.000202 0.000689 -0.002270 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.001477 0.002020 0.002270 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.0764 seconds Peak dynamic memory used = 0.54 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0004 Calculation of reciprocal space energy using symmetry 0.0078 Calculation of real space energy using symmetry 0.0499 Calculation of three-body energy and derivatives 0.0083 Calculation of matrix inversion 0.0002 Sum of squares for fitting 0.0013 Symmetry generation of equivalent positions 0.0009 -------------------------------------------------------------------------------- Total CPU time 0.0764 -------------------------------------------------------------------------------- Dump file written as example2.grs Job Finished at 15:29.55 21st December 2016 ******************************************* gulp < ./example30.gin | tee ./example30.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * ******************************************************************************** Job Started at 15:29.55 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : diamond111 * ******************************************************************************** Formula = C32 Number of irreducible atoms/shells = 32 Total number atoms/shells = 32 Dimensionality = 2 : Surface Surface Cartesian vectors (Angstroms) : 5.042909 0.000000 0.000000 2.521455 -4.367287 0.000000 Surface cell parameters (Angstroms/Degrees): a = 5.0429 alpha = 60.0000 b = 5.0429 Initial surface area = 22.023831 Angs**2 Initial surface dipole = 0.000000 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- Region 1 : -------------------------------------------------------------------------------- 1 C c 0.000000 * 0.000000 * -6.1763 * 0.00000 1.000000 2 C c 0.000000 * 0.000000 * -4.6322 * 0.00000 1.000000 3 C c 0.833333 * 0.333333 * -4.1175 * 0.00000 1.000000 4 C c 0.333333 * 0.833333 * -4.1175 * 0.00000 1.000000 5 C c 0.833333 * 0.833333 * -4.1175 * 0.00000 1.000000 6 C c 0.333333 * 0.333333 * -4.1175 * 0.00000 1.000000 7 C c 0.333333 * 0.333333 * -2.5734 * 0.00000 1.000000 8 C c 0.833333 * 0.333333 * -2.5734 * 0.00000 1.000000 9 C c 0.333333 * 0.833333 * -2.5734 * 0.00000 1.000000 10 C c 0.833333 * 0.833333 * -2.5734 * 0.00000 1.000000 11 C c 0.166666 * 0.666667 * -2.0588 * 0.00000 1.000000 12 C c 0.666667 * 0.166667 * -2.0588 * 0.00000 1.000000 13 C c 0.166667 * 0.166667 * -2.0588 * 0.00000 1.000000 14 C c 0.166667 * 0.666667 * -0.5147 * 0.00000 1.000000 15 C c 0.666667 * 0.166667 * -0.5147 * 0.00000 1.000000 16 C c 0.166667 * 0.166667 * -0.5147 * 0.00000 1.000000 -------------------------------------------------------------------------------- Region 2 : Rigid translation fixed in xyz -------------------------------------------------------------------------------- 17 C c 0.333333 0.333333 -10.2938 0.00000 1.000000 18 C c 0.333333 0.333333 -8.7497 0.00000 1.000000 19 C c 0.166666 0.666667 -8.2350 0.00000 1.000000 20 C c 0.666667 0.166667 -8.2350 0.00000 1.000000 21 C c 0.166667 0.166667 -8.2350 0.00000 1.000000 22 C c 0.666667 0.666667 -8.2350 0.00000 1.000000 23 C c 0.166667 0.666667 -6.6910 0.00000 1.000000 24 C c 0.666667 0.166667 -6.6910 0.00000 1.000000 25 C c 0.166667 0.166667 -6.6910 0.00000 1.000000 26 C c 0.666667 0.666667 -6.6910 0.00000 1.000000 27 C c 0.500000 0.000000 -6.1763 0.00000 1.000000 28 C c 1.000000 0.500000 -6.1763 0.00000 1.000000 29 C c 0.500000 0.500000 -6.1763 0.00000 1.000000 30 C c 0.500000 0.000000 -4.6322 0.00000 1.000000 31 C c 1.000000 0.500000 -4.6322 0.00000 1.000000 32 C c 0.500000 0.500000 -4.6322 0.00000 1.000000 -------------------------------------------------------------------------------- Growth Slice : Number of formula units in slice = 6 Mixed fractional/Cartesian coordinates -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 11 C c 0.166666 0.666667 -2.0588 0.0000 1.000000 12 C c 0.666667 0.166667 -2.0588 0.0000 1.000000 13 C c 0.166667 0.166667 -2.0588 0.0000 1.000000 14 C c 0.166667 0.666667 -0.5147 0.0000 1.000000 15 C c 0.666667 0.166667 -0.5147 0.0000 1.000000 16 C c 0.166667 0.166667 -0.5147 0.0000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.000000 0.770 0.000 1.530 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Brenner et al 2002 potential to be used with explicit splines for P ******************************************************************************** * Output for configuration 1 : diamond111 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Brenner potentials = -75.82999216 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV Region 1-2 interaction = -44.21842479 eV Region 2-2 interaction = -75.13529853 eV -------------------------------------------------------------------------------- Total lattice energy = -195.18371547 eV -------------------------------------------------------------------------------- Total lattice energy = -18832.2449 kJ/(mole unit cells) -------------------------------------------------------------------------------- Bulk energy = -117.901405 eV Surface energy (region 1) = 14.522120 J/m**2 -------------------------------------------------------------------------------- Attachment energy = -32.76124694 eV Attachment energy/unit = -5.46020782 eV -------------------------------------------------------------------------------- Number of variables = 48 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Start of surface optimisation : Cycle: 0 Energy: -195.183715 Gnorm: 0.762852 CPU: 0.119 ** Hessian calculated ** Cycle: 1 Energy: -196.369748 Gnorm: 0.298346 CPU: 0.122 Cycle: 2 Energy: -196.612181 Gnorm: 0.124009 CPU: 0.125 Cycle: 3 Energy: -196.663188 Gnorm: 0.023900 CPU: 0.127 Cycle: 4 Energy: -196.664117 Gnorm: 0.004896 CPU: 0.130 Cycle: 5 Energy: -196.664153 Gnorm: 0.000514 CPU: 0.132 **** Optimisation achieved **** Final energy = -196.66415387 eV Final Gnorm = 0.00004115 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Brenner potentials = -77.11782602 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV Region 1-2 interaction = -44.44401031 eV Region 2-2 interaction = -75.10231754 eV -------------------------------------------------------------------------------- Total lattice energy = -196.66415387 eV -------------------------------------------------------------------------------- Total lattice energy = -18975.0846 kJ/(mole unit cells) -------------------------------------------------------------------------------- Bulk energy = -117.901405 eV Surface energy (region 1) = 13.503191 J/m**2 -------------------------------------------------------------------------------- Attachment energy = -32.51843213 eV Attachment energy/unit = -5.41973869 eV -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Angs) (Angs) -------------------------------------------------------------------------------- 1 C c 1.000000 0.000000 -6.190344 0.000000 2 C c 1.000000 1.000000 -4.671922 0.000000 3 C c 0.833421 0.333157 -4.134191 0.000000 4 C c 0.333157 0.833421 -4.134191 0.000000 5 C c 0.833421 0.833422 -4.134191 0.000000 6 C c 0.333333 0.333333 -4.102140 0.000000 7 C c 0.333333 0.333333 -2.546685 0.000000 8 C c 0.848775 0.302449 -2.613125 0.000000 9 C c 0.302449 0.848775 -2.613125 0.000000 10 C c 0.848775 0.848775 -2.613125 0.000000 11 C c 0.171019 0.657963 -1.994545 0.000000 12 C c 0.657963 0.171019 -1.994545 0.000000 13 C c 0.171019 0.171019 -1.994545 0.000000 14 C c 0.168583 0.662834 -0.581329 0.000000 15 C c 0.662834 0.168583 -0.581328 0.000000 16 C c 0.168583 0.168583 -0.581328 0.000000 17 C c 0.333333 0.333333 -10.293795 0.000000 18 C c 0.333333 0.333333 -8.749725 0.000000 19 C c 0.166666 0.666667 -8.235036 0.000000 20 C c 0.666667 0.166667 -8.235036 0.000000 21 C c 0.166667 0.166667 -8.235036 0.000000 22 C c 0.666667 0.666667 -8.235035 0.000000 23 C c 0.166667 0.666667 -6.690967 0.000000 24 C c 0.666667 0.166667 -6.690967 0.000000 25 C c 0.166667 0.166667 -6.690967 0.000000 26 C c 0.666667 0.666667 -6.690966 0.000000 27 C c 0.500000 0.000000 -6.176276 0.000000 28 C c 1.000000 0.500000 -6.176276 0.000000 29 C c 0.500000 0.500000 -6.176276 0.000000 30 C c 0.500000 0.000000 -4.632207 0.000000 31 C c 1.000000 0.500000 -4.632207 0.000000 32 C c 0.500000 0.500000 -4.632207 0.000000 -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a b z Radius Label (eV) (eV) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 C c -0.000000 0.000000 -0.000001 0.000000 2 C c 0.000000 -0.000000 -0.000259 0.000000 3 C c 0.000000 -0.000506 0.000107 0.000000 4 C c -0.000507 -0.000000 0.000107 0.000000 5 C c 0.000507 0.000506 0.000107 0.000000 6 C c -0.000000 0.000000 0.000009 0.000000 7 C c 0.000001 -0.000002 0.000371 0.000000 8 C c -0.000001 0.000730 -0.000199 0.000000 9 C c 0.000735 0.000002 -0.000198 0.000000 10 C c -0.000733 -0.000731 -0.000198 0.000000 11 C c 0.000000 -0.000078 -0.000062 0.000000 12 C c -0.000082 -0.000000 -0.000098 0.000000 13 C c 0.000080 0.000080 -0.000082 0.000000 14 C c -0.000000 -0.000276 0.000065 0.000000 15 C c -0.000275 0.000000 0.000106 0.000000 16 C c 0.000275 0.000275 0.000088 0.000000 17 C c 0.000000 0.000000 0.000000 0.000000 18 C c 0.000000 0.000000 0.000000 0.000000 19 C c 0.000000 0.000000 0.000000 0.000000 20 C c 0.000000 0.000000 0.000000 0.000000 21 C c 0.000000 0.000000 0.000000 0.000000 22 C c 0.000000 0.000000 0.000000 0.000000 23 C c 0.000000 0.000000 0.000000 0.000000 24 C c 0.000000 0.000000 0.000000 0.000000 25 C c 0.000000 0.000000 0.000000 0.000000 26 C c 0.000000 0.000000 0.000000 0.000000 27 C c 0.000000 0.000000 0.000000 0.000000 28 C c 0.000000 0.000000 0.000000 0.000000 29 C c 0.000000 0.000000 0.000000 0.000000 30 C c 0.000000 0.000000 0.000000 0.000000 31 C c 0.000000 0.000000 0.000000 0.000000 32 C c 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000735 0.000731 0.000371 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.1350 seconds Peak dynamic memory used = 0.74 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of Brenner energy and derivatives 0.1261 Calculation of matrix inversion 0.0004 -------------------------------------------------------------------------------- Total CPU time 0.1350 -------------------------------------------------------------------------------- Job Finished at 15:29.56 21st December 2016 ******************************************* gulp < ./example31.gin | tee ./example31.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * ******************************************************************************** Job Started at 15:29.56 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al12O18 Number of irreducible atoms/shells = 30 Total number atoms/shells = 30 Dimensionality = 2 : Surface Surface Cartesian vectors (Angstroms) : 4.900000 0.000000 0.000000 -2.450000 4.243524 0.000000 Surface cell parameters (Angstroms/Degrees): a = 4.9000 alpha = 120.0000 b = 4.9000 Initial surface area = 20.793270 Angs**2 Initial surface dipole = -0.000004 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 * 0.000000 * 14.0879 * 3.00000 1.000000 2 O c 0.293691 * 0.986707 * 12.6689 * -2.00000 1.000000 3 O c 0.013294 * 0.306984 * 12.6689 * -2.00000 1.000000 4 O c 0.693012 * 0.706307 * 12.6689 * -2.00000 1.000000 5 O c 0.037101 * 0.668916 * 14.8712 * -2.00000 1.000000 6 O c 0.331084 * 0.368184 * 14.8712 * -2.00000 1.000000 7 O c 0.631815 * 0.962899 * 14.8712 * -2.00000 1.000000 8 Al c 0.999997 * 0.999999 * 11.4131 * 3.00000 1.000000 9 Al c 0.666667 * 0.333333 * 11.6897 * 3.00000 1.000000 10 Al c 0.333333 * 0.666667 * 13.5241 * 3.00000 1.000000 11 Al c 0.666667 * 0.333333 * 15.6219 * 3.00000 1.000000 12 Al c 0.333333 0.666667 16.2675 3.00000 1.000000 13 O c 0.339293 * 0.333113 * 10.6674 * -2.00000 1.000000 14 O c 0.666874 * 0.006180 * 10.6675 * -2.00000 1.000000 15 O c 0.993808 * 0.660688 * 10.6675 * -2.00000 1.000000 16 O c 0.962900 * 0.331084 * 17.0181 * -2.00000 1.000000 17 O c 0.668917 * 0.631815 * 17.0181 * -2.00000 1.000000 18 O c 0.368186 * 0.037101 * 17.0181 * -2.00000 1.000000 19 Al c 0.666667 * 0.333333 * 21.4798 * 3.00000 1.000000 20 Al c 0.333333 * 0.666667 * 10.4096 * 3.00000 1.000000 21 Al c 0.000001 * 0.999999 * 17.8015 * 3.00000 1.000000 22 Al c 0.666667 * 0.333333 * 18.3653 * 3.00000 1.000000 23 O c 0.660708 * 0.666886 * 21.2219 * -2.00000 1.000000 24 O c 0.333127 * 0.993820 * 21.2219 * -2.00000 1.000000 25 O c 0.006193 * 0.339312 * 21.2218 * -2.00000 1.000000 26 O c 0.706309 * 0.013292 * 19.2205 * -2.00000 1.000000 27 O c 0.986707 * 0.693016 * 19.2205 * -2.00000 1.000000 28 O c 0.306988 * 0.293692 * 19.2205 * -2.00000 1.000000 29 Al c 0.000004 * 0.000000 * 20.4763 * 3.00000 1.000000 30 Al c 0.333333 * 0.666667 * 20.1997 * 3.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 3.000000 1.350 0.000 2.050 O Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Al c Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O c O c Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 177.37585811 eV Monopole - monopole (real) = -552.90191229 eV Monopole - monopole (recip)= -567.97575232 eV Monopole - monopole (total)= -1120.87766461 eV -------------------------------------------------------------------------------- Total lattice energy = -943.50180650 eV -------------------------------------------------------------------------------- Total lattice energy = -91033.5016 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 90 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of surface optimisation : Cycle: 0 Energy: -943.501806 Gnorm: 0.083286 CPU: 0.011 ** Hessian calculated ** Cycle: 1 Energy: -943.517875 Gnorm: 0.000449 CPU: 0.021 **** Optimisation achieved **** Final energy = -943.51787550 eV Final Gnorm = 0.00000554 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 179.94479488 eV Monopole - monopole (real) = -553.74589330 eV Monopole - monopole (recip)= -569.71677709 eV Monopole - monopole (total)= -1123.46267038 eV -------------------------------------------------------------------------------- Total lattice energy = -943.51787550 eV -------------------------------------------------------------------------------- Total lattice energy = -91035.0520 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Al c 1.000000 1.000000 14.087864 0.000000 2 O c 0.293699 0.986712 12.668875 0.000000 3 O c 0.013288 0.306987 12.668876 0.000000 4 O c 0.693013 0.706301 12.668876 0.000000 5 O c 0.037101 0.668917 14.871240 0.000000 6 O c 0.331083 0.368185 14.871240 0.000000 7 O c 0.631815 0.962899 14.871240 0.000000 8 Al c 1.000000 1.000000 11.413037 0.000000 9 Al c 0.666667 0.333333 11.689733 0.000000 10 Al c 0.333333 0.666667 13.524058 0.000000 11 Al c 0.666667 0.333333 15.621925 0.000000 12 Al c 0.333333 0.666667 16.267455 0.000000 13 O c 0.339302 0.333121 10.667523 0.000000 14 O c 0.666879 0.006181 10.667523 0.000000 15 O c 0.993819 0.660698 10.667523 0.000000 16 O c 0.962899 0.331083 17.018140 0.000000 17 O c 0.668917 0.631815 17.018140 0.000000 18 O c 0.368185 0.037101 17.018140 0.000000 19 Al c 0.666667 0.333333 21.479718 0.000000 20 Al c 0.333333 0.666667 10.409661 0.000000 21 Al c 0.000000 0.000000 17.801516 0.000000 22 Al c 0.666667 0.333333 18.365322 0.000000 23 O c 0.660698 0.666879 21.221856 0.000000 24 O c 0.333121 0.993819 21.221856 0.000000 25 O c 0.006181 0.339302 21.221856 0.000000 26 O c 0.706301 0.013288 19.220504 0.000000 27 O c 0.986712 0.693013 19.220504 0.000000 28 O c 0.306987 0.293699 19.220504 0.000000 29 Al c 1.000000 0.000000 20.476343 0.000000 30 Al c 0.333333 0.666667 20.199647 0.000000 -------------------------------------------------------------------------------- Final Cartesian surface vectors (Angstroms) : 4.884997 -0.000000 0.000000 -2.442499 4.230532 0.000000 Final surface cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.884997 Angstrom dE/de1(xx) 0.000268 eV/strain b 4.884997 Angstrom dE/de2(yy) 0.000262 eV/strain alpha 120.000000 Degrees dE/de3(xy) -0.000002 eV/strain -------------------------------------------------------------------------------- Surface cell area = 20.666134 Angs**2 Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a b z Radius Label (eV) (eV) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Al c -0.000000 0.000000 -0.000017 0.000000 2 O c -0.000069 0.000061 -0.000003 0.000000 3 O c 0.000009 -0.000070 -0.000003 0.000000 4 O c 0.000061 0.000010 -0.000003 0.000000 5 O c 0.000098 -0.000035 0.000001 0.000000 6 O c -0.000063 0.000098 0.000001 0.000000 7 O c -0.000036 -0.000063 0.000001 0.000000 8 Al c 0.000000 0.000000 0.000015 0.000000 9 Al c 0.000001 -0.000000 0.000007 0.000000 10 Al c 0.000001 -0.000001 0.000010 0.000000 11 Al c -0.000000 0.000000 0.000024 0.000000 12 Al c 0.000000 0.000000 0.000000 0.000000 13 O c 0.000040 -0.000032 -0.000012 0.000000 14 O c -0.000010 0.000041 -0.000012 0.000000 15 O c -0.000036 -0.000009 -0.000012 0.000000 16 O c -0.000098 0.000035 -0.000001 0.000000 17 O c 0.000063 -0.000098 -0.000001 0.000000 18 O c 0.000036 0.000063 -0.000001 0.000000 19 Al c -0.000005 0.000002 -0.000016 0.000000 20 Al c 0.000004 -0.000001 0.000016 0.000000 21 Al c 0.000000 -0.000000 0.000017 0.000000 22 Al c -0.000001 0.000001 -0.000010 0.000000 23 O c -0.000039 0.000032 0.000012 0.000000 24 O c 0.000010 -0.000041 0.000012 0.000000 25 O c 0.000036 0.000009 0.000012 0.000000 26 O c 0.000069 -0.000061 0.000003 0.000000 27 O c -0.000009 0.000069 0.000003 0.000000 28 O c -0.000060 -0.000010 0.000003 0.000000 29 Al c -0.000000 -0.000000 -0.000015 0.000000 30 Al c -0.000002 0.000001 -0.000007 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000098 0.000098 0.000024 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 2 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 3 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 4 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 5 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 6 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 7 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 8 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 9 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 10 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 11 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 12 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 13 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 14 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 15 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 16 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 17 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 18 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 19 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 20 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 21 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 22 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 23 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 24 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 25 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 26 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 27 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 28 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 29 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- 30 Al x 3.0000 0.0000 0.0000 y 0.0000 3.0000 0.0000 z 0.0000 0.0000 3.0000 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) [NB: Negative implies an imaginary mode]: -0.00 -0.00 0.00 62.14 62.14 120.39 120.39 155.36 208.75 208.75 214.24 214.24 222.85 222.85 269.58 278.21 295.09 301.07 302.97 302.97 340.63 347.82 352.05 352.05 390.83 390.83 392.75 392.75 414.74 414.74 426.07 430.05 445.79 445.79 473.11 473.11 489.98 489.98 495.86 495.86 496.54 517.68 517.68 518.42 518.42 520.76 534.32 534.32 547.29 572.20 575.90 575.90 612.23 612.23 643.51 656.08 676.61 676.61 684.15 684.15 689.39 693.49 761.98 761.98 762.01 762.01 779.74 809.87 811.79 811.79 820.71 820.71 827.20 830.43 830.43 840.29 849.71 849.71 909.48 915.55 985.46 986.36 986.36 986.37 986.37 1054.68 1165.40 1248.27 1292.08 1306.58 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 3.150955 eV -------------------------------------------------------------------------------- Time to end of optimisation = 0.0396 seconds Peak dynamic memory used = 0.73 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0098 Calculation of real space energy and derivatives 0.0225 Calculation of phonons 0.0038 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0005 -------------------------------------------------------------------------------- Total CPU time 0.0397 -------------------------------------------------------------------------------- Dump file written as example31.grs Job Finished at 15:29.56 21st December 2016 ******************************************* gulp < ./example32.gin | tee ./example32.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * ******************************************************************************** Job Started at 15:29.56 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg64O64 Number of irreducible atoms/shells = 192 Total number atoms/shells = 192 Dimensionality = 1 : Polymer Polymer Cartesian vector (Angstroms) : 4.198998 0.000000 0.000000 Polymer cell parameter (Angstrom): a = 4.1990 Initial polymer dipoles : y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of polymer : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.124999 * 0.0000 * 0.0000 * 2.00000 1.000000 2 Mg c 0.176209 * 0.0000 * 4.1990 * 2.00000 1.000000 3 Mg c 0.250000 * 0.0000 * 8.3980 * 2.00000 1.000000 4 Mg c 0.823791 * 0.0000 * 12.5969 * 2.00000 1.000000 5 Mg c 0.073791 * 4.1990 * 0.0000 * 2.00000 1.000000 6 Mg c 0.124999 * 4.1990 * 4.1990 * 2.00000 1.000000 7 Mg c 0.249998 4.1990 8.3980 2.00000 1.000000 8 Mg c 0.874999 * 4.1990 * 12.5969 * 2.00000 1.000000 9 Mg c 0.000000 * 8.3980 * 0.0000 * 2.00000 1.000000 10 Mg c 0.000002 8.3980 4.1990 2.00000 1.000000 11 Mg c 0.124999 8.3980 8.3980 2.00000 1.000000 12 Mg c 0.999998 8.3980 12.5969 2.00000 1.000000 13 Mg c 0.926209 * 12.5969 * 0.0000 * 2.00000 1.000000 14 Mg c 0.875001 * 12.5969 * 4.1990 * 2.00000 1.000000 15 Mg c 0.750002 12.5969 8.3980 2.00000 1.000000 16 Mg c 0.124999 * 12.5969 * 12.5969 * 2.00000 1.000000 17 Mg c 0.124999 * 2.0995 * 2.0995 * 2.00000 1.000000 18 Mg c 0.198790 * 2.0995 * 6.2985 * 2.00000 1.000000 19 Mg c 0.801207 * 2.0995 * 10.4975 * 2.00000 1.000000 20 Mg c 0.874999 * 2.0995 * 14.6964 * 2.00000 1.000000 21 Mg c 0.051210 * 6.2985 * 2.0995 * 2.00000 1.000000 22 Mg c 0.124999 6.2985 6.2985 2.00000 1.000000 23 Mg c 0.874996 6.2985 10.4975 2.00000 1.000000 24 Mg c 0.948790 * 6.2985 * 14.6964 * 2.00000 1.000000 25 Mg c 0.948793 * 10.4975 * 2.0995 * 2.00000 1.000000 26 Mg c 0.875004 10.4975 6.2985 2.00000 1.000000 27 Mg c 0.124999 10.4975 10.4975 2.00000 1.000000 28 Mg c 0.051207 * 10.4975 * 14.6964 * 2.00000 1.000000 29 Mg c 0.875001 * 14.6964 * 2.0995 * 2.00000 1.000000 30 Mg c 0.801210 * 14.6964 * 6.2985 * 2.00000 1.000000 31 Mg c 0.198793 * 14.6964 * 10.4975 * 2.00000 1.000000 32 Mg c 0.124999 * 14.6964 * 14.6964 * 2.00000 1.000000 33 Mg c 0.647581 * 0.0000 * 2.0995 * 2.00000 1.000000 34 Mg c 0.711008 * 0.0000 * 6.2985 * 2.00000 1.000000 35 Mg c 0.288986 * 0.0000 * 10.4975 * 2.00000 1.000000 36 Mg c 0.352413 * 0.0000 * 14.6964 * 2.00000 1.000000 37 Mg c 0.593582 * 4.1990 * 2.0995 * 2.00000 1.000000 38 Mg c 0.676204 4.1990 6.2985 2.00000 1.000000 39 Mg c 0.323787 4.1990 10.4975 2.00000 1.000000 40 Mg c 0.406414 * 4.1990 * 14.6964 * 2.00000 1.000000 41 Mg c 0.499998 * 8.3980 * 2.0995 * 2.00000 1.000000 42 Mg c 0.500000 8.3980 6.2985 2.00000 1.000000 43 Mg c 0.499995 8.3980 10.4975 2.00000 1.000000 44 Mg c 0.499995 * 8.3980 * 14.6964 * 2.00000 1.000000 45 Mg c 0.406416 * 12.5969 * 2.0995 * 2.00000 1.000000 46 Mg c 0.323792 12.5969 6.2985 2.00000 1.000000 47 Mg c 0.676207 12.5969 10.4975 2.00000 1.000000 48 Mg c 0.593582 * 12.5969 * 14.6964 * 2.00000 1.000000 49 Mg c 0.602415 * 2.0995 * 0.0000 * 2.00000 1.000000 50 Mg c 0.656414 * 2.0995 * 4.1990 * 2.00000 1.000000 51 Mg c 0.749996 * 2.0995 * 8.3980 * 2.00000 1.000000 52 Mg c 0.343580 * 2.0995 * 12.5969 * 2.00000 1.000000 53 Mg c 0.538988 * 6.2985 * 0.0000 * 2.00000 1.000000 54 Mg c 0.573789 6.2985 4.1990 2.00000 1.000000 55 Mg c 0.749996 6.2985 8.3980 2.00000 1.000000 56 Mg c 0.426204 6.2985 12.5969 2.00000 1.000000 57 Mg c 0.461010 * 10.4975 * 0.0000 * 2.00000 1.000000 58 Mg c 0.426206 10.4975 4.1990 2.00000 1.000000 59 Mg c 0.250000 10.4975 8.3980 2.00000 1.000000 60 Mg c 0.573789 10.4975 12.5969 2.00000 1.000000 61 Mg c 0.397583 * 14.6964 * 0.0000 * 2.00000 1.000000 62 Mg c 0.343582 * 14.6964 * 4.1990 * 2.00000 1.000000 63 Mg c 0.249998 * 14.6964 * 8.3980 * 2.00000 1.000000 64 Mg c 0.656414 * 14.6964 * 12.5969 * 2.00000 1.000000 65 O c 0.624997 * 2.0995 * 2.0995 * 0.84819 1.000000 66 O c 0.698788 * 2.0995 * 6.2985 * 0.84819 1.000000 67 O c 0.301205 * 2.0995 * 10.4975 * 0.84819 1.000000 68 O c 0.374997 * 2.0995 * 14.6964 * 0.84819 1.000000 69 O c 0.551205 * 6.2985 * 2.0995 * 0.84819 1.000000 70 O c 0.624997 6.2985 6.2985 0.84819 1.000000 71 O c 0.374994 6.2985 10.4975 0.84819 1.000000 72 O c 0.448788 * 6.2985 * 14.6964 * 0.84819 1.000000 73 O c 0.448790 * 10.4975 * 2.0995 * 0.84819 1.000000 74 O c 0.375001 10.4975 6.2985 0.84819 1.000000 75 O c 0.624997 10.4975 10.4975 0.84819 1.000000 76 O c 0.551205 * 10.4975 * 14.6964 * 0.84819 1.000000 77 O c 0.374999 * 14.6964 * 2.0995 * 0.84819 1.000000 78 O c 0.301208 * 14.6964 * 6.2985 * 0.84819 1.000000 79 O c 0.698791 * 14.6964 * 10.4975 * 0.84819 1.000000 80 O c 0.624997 * 14.6964 * 14.6964 * 0.84819 1.000000 81 O c 0.624997 * 0.0000 * 0.0000 * 0.84819 1.000000 82 O c 0.676207 * 0.0000 * 4.1990 * 0.84819 1.000000 83 O c 0.749998 * 0.0000 * 8.3980 * 0.84819 1.000000 84 O c 0.323789 * 0.0000 * 12.5969 * 0.84819 1.000000 85 O c 0.573789 * 4.1990 * 0.0000 * 0.84819 1.000000 86 O c 0.624997 * 4.1990 * 4.1990 * 0.84819 1.000000 87 O c 0.749996 4.1990 8.3980 0.84819 1.000000 88 O c 0.374997 * 4.1990 * 12.5969 * 0.84819 1.000000 89 O c 0.499998 * 8.3980 * 0.0000 * 0.84819 1.000000 90 O c 0.500000 8.3980 4.1990 0.84819 1.000000 91 O c 0.624997 8.3980 8.3980 0.84819 1.000000 92 O c 0.499995 8.3980 12.5969 0.84819 1.000000 93 O c 0.426206 * 12.5969 * 0.0000 * 0.84819 1.000000 94 O c 0.374999 * 12.5969 * 4.1990 * 0.84819 1.000000 95 O c 0.250000 12.5969 8.3980 0.84819 1.000000 96 O c 0.624997 * 12.5969 * 12.5969 * 0.84819 1.000000 97 O c 0.102417 * 2.0995 * 0.0000 * 0.84819 1.000000 98 O c 0.156416 * 2.0995 * 4.1990 * 0.84819 1.000000 99 O c 0.250000 * 2.0995 * 8.3980 * 0.84819 1.000000 100 O c 0.843582 * 2.0995 * 12.5969 * 0.84819 1.000000 101 O c 0.038990 * 6.2985 * 0.0000 * 0.84819 1.000000 102 O c 0.073791 6.2985 4.1990 0.84819 1.000000 103 O c 0.249998 6.2985 8.3980 0.84819 1.000000 104 O c 0.926206 6.2985 12.5969 0.84819 1.000000 105 O c 0.961012 * 10.4975 * 0.0000 * 0.84819 1.000000 106 O c 0.926211 10.4975 4.1990 0.84819 1.000000 107 O c 0.750002 10.4975 8.3980 0.84819 1.000000 108 O c 0.073791 10.4975 12.5969 0.84819 1.000000 109 O c 0.897585 * 14.6964 * 0.0000 * 0.84819 1.000000 110 O c 0.843584 * 14.6964 * 4.1990 * 0.84819 1.000000 111 O c 0.750000 * 14.6964 * 8.3980 * 0.84819 1.000000 112 O c 0.156416 * 14.6964 * 12.5969 * 0.84819 1.000000 113 O c 0.147583 * 0.0000 * 2.0995 * 0.84819 1.000000 114 O c 0.211010 * 0.0000 * 6.2985 * 0.84819 1.000000 115 O c 0.788988 * 0.0000 * 10.4975 * 0.84819 1.000000 116 O c 0.852415 * 0.0000 * 14.6964 * 0.84819 1.000000 117 O c 0.093584 * 4.1990 * 2.0995 * 0.84819 1.000000 118 O c 0.176209 4.1990 6.2985 0.84819 1.000000 119 O c 0.823789 4.1990 10.4975 0.84819 1.000000 120 O c 0.906416 * 4.1990 * 14.6964 * 0.84819 1.000000 121 O c 0.000000 * 8.3980 * 2.0995 * 0.84819 1.000000 122 O c 0.000002 8.3980 6.2985 0.84819 1.000000 123 O c 0.999998 8.3980 10.4975 0.84819 1.000000 124 O c 0.000000 * 8.3980 * 14.6964 * 0.84819 1.000000 125 O c 0.906418 * 12.5969 * 2.0995 * 0.84819 1.000000 126 O c 0.823794 12.5969 6.2985 0.84819 1.000000 127 O c 0.176209 12.5969 10.4975 0.84819 1.000000 128 O c 0.093584 * 12.5969 * 14.6964 * 0.84819 1.000000 129 O s 0.624997 * 2.0995 * 2.0995 * -2.84819 1.000000 130 O s 0.698788 * 2.0995 * 6.2985 * -2.84819 1.000000 131 O s 0.301205 * 2.0995 * 10.4975 * -2.84819 1.000000 132 O s 0.374997 * 2.0995 * 14.6964 * -2.84819 1.000000 133 O s 0.551205 * 6.2985 * 2.0995 * -2.84819 1.000000 134 O s 0.624997 6.2985 6.2985 -2.84819 1.000000 135 O s 0.374994 6.2985 10.4975 -2.84819 1.000000 136 O s 0.448788 * 6.2985 * 14.6964 * -2.84819 1.000000 137 O s 0.448790 * 10.4975 * 2.0995 * -2.84819 1.000000 138 O s 0.375001 10.4975 6.2985 -2.84819 1.000000 139 O s 0.624997 10.4975 10.4975 -2.84819 1.000000 140 O s 0.551205 * 10.4975 * 14.6964 * -2.84819 1.000000 141 O s 0.374999 * 14.6964 * 2.0995 * -2.84819 1.000000 142 O s 0.301208 * 14.6964 * 6.2985 * -2.84819 1.000000 143 O s 0.698791 * 14.6964 * 10.4975 * -2.84819 1.000000 144 O s 0.624997 * 14.6964 * 14.6964 * -2.84819 1.000000 145 O s 0.624997 * 0.0000 * 0.0000 * -2.84819 1.000000 146 O s 0.676207 * 0.0000 * 4.1990 * -2.84819 1.000000 147 O s 0.749998 * 0.0000 * 8.3980 * -2.84819 1.000000 148 O s 0.323789 * 0.0000 * 12.5969 * -2.84819 1.000000 149 O s 0.573789 * 4.1990 * 0.0000 * -2.84819 1.000000 150 O s 0.624997 * 4.1990 * 4.1990 * -2.84819 1.000000 151 O s 0.749996 4.1990 8.3980 -2.84819 1.000000 152 O s 0.374997 * 4.1990 * 12.5969 * -2.84819 1.000000 153 O s 0.499998 * 8.3980 * 0.0000 * -2.84819 1.000000 154 O s 0.500000 8.3980 4.1990 -2.84819 1.000000 155 O s 0.624997 8.3980 8.3980 -2.84819 1.000000 156 O s 0.499995 8.3980 12.5969 -2.84819 1.000000 157 O s 0.426206 * 12.5969 * 0.0000 * -2.84819 1.000000 158 O s 0.374999 * 12.5969 * 4.1990 * -2.84819 1.000000 159 O s 0.250000 12.5969 8.3980 -2.84819 1.000000 160 O s 0.624997 * 12.5969 * 12.5969 * -2.84819 1.000000 161 O s 0.102417 * 2.0995 * 0.0000 * -2.84819 1.000000 162 O s 0.156416 * 2.0995 * 4.1990 * -2.84819 1.000000 163 O s 0.250000 * 2.0995 * 8.3980 * -2.84819 1.000000 164 O s 0.843582 * 2.0995 * 12.5969 * -2.84819 1.000000 165 O s 0.038990 * 6.2985 * 0.0000 * -2.84819 1.000000 166 O s 0.073791 6.2985 4.1990 -2.84819 1.000000 167 O s 0.249998 6.2985 8.3980 -2.84819 1.000000 168 O s 0.926206 6.2985 12.5969 -2.84819 1.000000 169 O s 0.961012 * 10.4975 * 0.0000 * -2.84819 1.000000 170 O s 0.926211 10.4975 4.1990 -2.84819 1.000000 171 O s 0.750002 10.4975 8.3980 -2.84819 1.000000 172 O s 0.073791 10.4975 12.5969 -2.84819 1.000000 173 O s 0.897585 * 14.6964 * 0.0000 * -2.84819 1.000000 174 O s 0.843584 * 14.6964 * 4.1990 * -2.84819 1.000000 175 O s 0.750000 * 14.6964 * 8.3980 * -2.84819 1.000000 176 O s 0.156416 * 14.6964 * 12.5969 * -2.84819 1.000000 177 O s 0.147583 * 0.0000 * 2.0995 * -2.84819 1.000000 178 O s 0.211010 * 0.0000 * 6.2985 * -2.84819 1.000000 179 O s 0.788988 * 0.0000 * 10.4975 * -2.84819 1.000000 180 O s 0.852415 * 0.0000 * 14.6964 * -2.84819 1.000000 181 O s 0.093584 * 4.1990 * 2.0995 * -2.84819 1.000000 182 O s 0.176209 4.1990 6.2985 -2.84819 1.000000 183 O s 0.823789 4.1990 10.4975 -2.84819 1.000000 184 O s 0.906416 * 4.1990 * 14.6964 * -2.84819 1.000000 185 O s 0.000000 * 8.3980 * 2.0995 * -2.84819 1.000000 186 O s 0.000002 8.3980 6.2985 -2.84819 1.000000 187 O s 0.999998 8.3980 10.4975 -2.84819 1.000000 188 O s 0.000000 * 8.3980 * 14.6964 * -2.84819 1.000000 189 O s 0.906418 * 12.5969 * 2.0995 * -2.84819 1.000000 190 O s 0.823794 12.5969 6.2985 -2.84819 1.000000 191 O s 0.176209 12.5969 10.4975 -2.84819 1.000000 192 O s 0.093584 * 12.5969 * 14.6964 * -2.84819 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.143E+04 0.295 0.00 0.00 0.000 10.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 10.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 366.02911596 eV Monopole - monopole (real) = -2924.88443638 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= -2924.88443638 eV -------------------------------------------------------------------------------- Total lattice energy = -2558.85532042 eV -------------------------------------------------------------------------------- Total lattice energy = -246890.4227 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 387 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Minimiser to switch to RFO When gradient norm is less than 0.010000 Dumpfile to be written after every cycle Start of polymer optimisation : Cycle: 0 Energy: -2558.855320 Gnorm: 0.109976 CPU: 0.092 ** Hessian calculated ** Cycle: 1 Energy: -2568.652581 Gnorm: 0.049863 CPU: 0.368 Cycle: 2 Energy: -2568.954823 Gnorm: 0.075266 CPU: 0.481 Cycle: 3 Energy: -2569.167209 Gnorm: 0.067821 CPU: 0.597 ** Hessian calculated ** Cycle: 4 Energy: -2569.656036 Gnorm: 0.053962 CPU: 0.756 Cycle: 5 Energy: -2569.950122 Gnorm: 0.043520 CPU: 0.892 Cycle: 6 Energy: -2570.307987 Gnorm: 0.061146 CPU: 1.032 Cycle: 7 Energy: -2570.966368 Gnorm: 0.059423 CPU: 1.147 Cycle: 8 Energy: -2571.440562 Gnorm: 0.044299 CPU: 1.236 Cycle: 9 Energy: -2571.826576 Gnorm: 0.039218 CPU: 1.372 Cycle: 10 Energy: -2571.985632 Gnorm: 0.030357 CPU: 1.481 Cycle: 11 Energy: -2572.159656 Gnorm: 0.029902 CPU: 1.634 Cycle: 12 Energy: -2572.320028 Gnorm: 0.034104 CPU: 1.778 Cycle: 13 Energy: -2572.595078 Gnorm: 0.037212 CPU: 1.924 ** Hessian calculated ** Cycle: 14 Energy: -2573.579931 Gnorm: 0.014946 CPU: 2.139 Cycle: 15 Energy: -2573.952917 Gnorm: 0.012166 CPU: 2.291 Cycle: 16 Energy: -2574.108668 Gnorm: 0.028446 CPU: 2.394 Cycle: 17 Energy: -2574.269327 Gnorm: 0.027216 CPU: 2.519 Cycle: 18 Energy: -2574.431332 Gnorm: 0.016763 CPU: 2.622 Cycle: 19 Energy: -2574.558714 Gnorm: 0.004141 CPU: 2.748 ** Hessian has required structure Cycle: 20 Energy: -2574.559293 Gnorm: 0.002275 CPU: 2.909 ** Hessian has required structure Cycle: 21 Energy: -2574.560838 Gnorm: 0.003559 CPU: 3.092 ** Hessian has required structure Cycle: 22 Energy: -2574.561277 Gnorm: 0.002197 CPU: 3.220 ** Hessian has required structure Cycle: 23 Energy: -2574.562118 Gnorm: 0.003669 CPU: 3.347 ** Hessian has required structure Cycle: 24 Energy: -2574.571298 Gnorm: 0.000052 CPU: 3.533 ** Hessian has required structure Cycle: 25 Energy: -2574.571311 Gnorm: 0.000003 CPU: 3.660 ** Hessian has required structure **** Optimisation achieved **** Final energy = -2574.57131139 eV Final Gnorm = 0.00000015 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 398.22492860 eV Monopole - monopole (real) = -2972.79623999 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= -2972.79623999 eV -------------------------------------------------------------------------------- Total lattice energy = -2574.57131139 eV -------------------------------------------------------------------------------- Total lattice energy = -248406.7756 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.065197 0.192895 0.210198 0.000000 2 Mg c 0.077277 0.056628 4.249699 0.000000 3 Mg c 0.061334 0.069583 8.353599 0.000000 4 Mg c 0.965614 0.105939 12.456841 0.000000 5 Mg c 0.052901 4.230976 0.030155 0.000000 6 Mg c 0.107929 4.227849 4.202153 0.000000 7 Mg c 0.249998 4.198980 8.397960 0.000000 8 Mg c 0.898131 4.244220 12.594914 0.000000 9 Mg c 0.992426 8.355973 0.037296 0.000000 10 Mg c 0.000002 8.397960 4.198980 0.000000 11 Mg c 0.124999 8.397960 8.397960 0.000000 12 Mg c 0.999998 8.397960 12.596930 0.000000 13 Mg c 0.927146 12.465045 0.023817 0.000000 14 Mg c 0.883073 12.565838 4.180355 0.000000 15 Mg c 0.750002 12.596930 8.397960 0.000000 16 Mg c 0.110622 12.456311 12.774734 0.000000 17 Mg c 0.072219 2.174952 2.173475 0.000000 18 Mg c 0.112195 2.126521 6.319554 0.000000 19 Mg c 0.938339 2.194402 10.434135 0.000000 20 Mg c 0.951601 2.170060 14.586622 0.000000 21 Mg c 0.043431 6.296007 2.112074 0.000000 22 Mg c 0.124999 6.298470 6.298470 0.000000 23 Mg c 0.874996 6.298470 10.497450 0.000000 24 Mg c 0.959665 6.265933 14.680361 0.000000 25 Mg c 0.945857 10.446832 2.114280 0.000000 26 Mg c 0.875004 10.497450 6.298470 0.000000 27 Mg c 0.124999 10.497450 10.497450 0.000000 28 Mg c 0.054999 10.334669 14.739311 0.000000 29 Mg c 0.897886 14.589712 2.086474 0.000000 30 Mg c 0.828854 14.639967 6.195507 0.000000 31 Mg c 0.135189 14.513298 10.956309 0.000000 32 Mg c 0.098004 14.317957 14.898752 0.000000 33 Mg c 0.570372 0.087641 2.195653 0.000000 34 Mg c 0.579554 0.020943 6.297848 0.000000 35 Mg c 0.481112 0.119096 10.416939 0.000000 36 Mg c 0.460891 0.192375 14.439648 0.000000 37 Mg c 0.570930 4.232114 2.116050 0.000000 38 Mg c 0.676204 4.198980 6.298470 0.000000 39 Mg c 0.323787 4.198980 10.497450 0.000000 40 Mg c 0.437477 4.216957 14.677258 0.000000 41 Mg c 0.495108 8.371271 2.123626 0.000000 42 Mg c 0.500000 8.397960 6.298470 0.000000 43 Mg c 0.499995 8.397960 10.497450 0.000000 44 Mg c 0.507935 8.318271 14.661762 0.000000 45 Mg c 0.412675 12.505973 2.112046 0.000000 46 Mg c 0.323792 12.596930 6.298470 0.000000 47 Mg c 0.676207 12.596930 10.497450 0.000000 48 Mg c 0.586584 12.343123 14.864646 0.000000 49 Mg c 0.562027 2.175484 0.079608 0.000000 50 Mg c 0.589550 2.149348 4.243731 0.000000 51 Mg c 0.609841 2.117344 8.334445 0.000000 52 Mg c 0.444066 2.199261 12.484794 0.000000 53 Mg c 0.528674 6.291890 0.028080 0.000000 54 Mg c 0.573789 6.298470 4.198980 0.000000 55 Mg c 0.749996 6.298470 8.397960 0.000000 56 Mg c 0.426204 6.298470 12.596930 0.000000 57 Mg c 0.455450 10.411916 0.028537 0.000000 58 Mg c 0.426206 10.497450 4.198980 0.000000 59 Mg c 0.250000 10.497450 8.397960 0.000000 60 Mg c 0.573789 10.497450 12.596930 0.000000 61 Mg c 0.412510 14.449607 0.104477 0.000000 62 Mg c 0.370323 14.631370 4.137123 0.000000 63 Mg c 0.296989 14.561012 8.152815 0.000000 64 Mg c 0.613538 14.487489 12.909237 0.000000 65 O c 0.572240 2.174970 2.174532 0.000000 66 O c 0.612280 2.125478 6.310698 0.000000 67 O c 0.437623 2.196277 10.412082 0.000000 68 O c 0.451554 2.179064 14.617941 0.000000 69 O c 0.543558 6.297940 2.113281 0.000000 70 O c 0.624997 6.298470 6.298470 0.000000 71 O c 0.374994 6.298470 10.497450 0.000000 72 O c 0.459500 6.267391 14.710301 0.000000 73 O c 0.445734 10.443585 2.115442 0.000000 74 O c 0.375001 10.497450 6.298470 0.000000 75 O c 0.624997 10.497450 10.497450 0.000000 76 O c 0.555256 10.333340 14.763391 0.000000 77 O c 0.397926 14.623842 2.095998 0.000000 78 O c 0.328916 14.678105 6.178461 0.000000 79 O c 0.635739 14.556310 10.919816 0.000000 80 O c 0.598125 14.355750 14.930801 0.000000 81 O c 0.565219 0.155342 0.173940 0.000000 82 O c 0.577314 0.026032 4.247123 0.000000 83 O c 0.561716 0.034881 8.358917 0.000000 84 O c 0.465518 0.074800 12.446997 0.000000 85 O c 0.553067 4.229839 -0.000889 0.000000 86 O c 0.608047 4.228337 4.203398 0.000000 87 O c 0.749996 4.198980 8.397960 0.000000 88 O c 0.397566 4.245016 12.591145 0.000000 89 O c 0.492445 8.354983 0.007786 0.000000 90 O c 0.500000 8.397960 4.198980 0.000000 91 O c 0.624997 8.397960 8.397960 0.000000 92 O c 0.499995 8.397960 12.596930 0.000000 93 O c 0.427112 12.454450 -0.009134 0.000000 94 O c 0.383162 12.562195 4.185962 0.000000 95 O c 0.250000 12.596930 8.397960 0.000000 96 O c 0.610900 12.459299 12.756391 0.000000 97 O c 0.062067 2.185055 0.046842 0.000000 98 O c 0.089539 2.149349 4.246856 0.000000 99 O c 0.110337 2.128133 8.356306 0.000000 100 O c 0.944113 2.198805 12.489055 0.000000 101 O c 0.028756 6.292919 -0.002476 0.000000 102 O c 0.073791 6.298470 4.198980 0.000000 103 O c 0.249998 6.298470 8.397960 0.000000 104 O c 0.926206 6.298470 12.596930 0.000000 105 O c 0.955280 10.412491 -0.001944 0.000000 106 O c 0.926211 10.497450 4.198980 0.000000 107 O c 0.750002 10.497450 8.397960 0.000000 108 O c 0.073791 10.497450 12.596930 0.000000 109 O c 0.912509 14.486522 0.067152 0.000000 110 O c 0.870348 14.664072 4.138579 0.000000 111 O c 0.796252 14.598416 8.194881 0.000000 112 O c 0.113438 14.527166 12.918426 0.000000 113 O c 0.070396 0.055735 2.205767 0.000000 114 O c 0.079753 -0.007453 6.299085 0.000000 115 O c 0.980516 0.090590 10.413422 0.000000 116 O c 0.960843 0.153274 14.475739 0.000000 117 O c 0.071095 4.233241 2.116792 0.000000 118 O c 0.176209 4.198980 6.298470 0.000000 119 O c 0.823789 4.198980 10.497450 0.000000 120 O c 0.937247 4.214970 14.709244 0.000000 121 O c 0.995098 8.370937 2.124008 0.000000 122 O c 0.000002 8.397960 6.298470 0.000000 123 O c 0.999998 8.397960 10.497450 0.000000 124 O c 0.007957 8.313534 14.691791 0.000000 125 O c 0.912654 12.505760 2.112542 0.000000 126 O c 0.823794 12.596930 6.298470 0.000000 127 O c 0.176209 12.596930 10.497450 0.000000 128 O c 0.086602 12.333914 14.902479 0.000000 129 O s 0.572305 2.177306 2.176102 0.000000 130 O s 0.612357 2.126973 6.315387 0.000000 131 O s 0.437955 2.197709 10.424105 0.000000 132 O s 0.451428 2.174210 14.594504 0.000000 133 O s 0.543520 6.296414 2.112996 0.000000 134 O s 0.624997 6.298470 6.298470 0.000000 135 O s 0.374994 6.298470 10.497450 0.000000 136 O s 0.459507 6.266663 14.686907 0.000000 137 O s 0.445770 10.445453 2.115524 0.000000 138 O s 0.375001 10.497450 6.298470 0.000000 139 O s 0.624997 10.497450 10.497450 0.000000 140 O s 0.555209 10.336002 14.745286 0.000000 141 O s 0.397912 14.598605 2.091167 0.000000 142 O s 0.328896 14.650010 6.187678 0.000000 143 O s 0.635873 14.522702 10.948429 0.000000 144 O s 0.598197 14.325094 14.898686 0.000000 145 O s 0.565253 0.186029 0.204143 0.000000 146 O s 0.577370 0.048722 4.247348 0.000000 147 O s 0.561515 0.060217 8.355804 0.000000 148 O s 0.465464 0.099187 12.451570 0.000000 149 O s 0.553061 4.229073 0.022932 0.000000 150 O s 0.607720 4.228524 4.201832 0.000000 151 O s 0.749996 4.198980 8.397960 0.000000 152 O s 0.398159 4.244397 12.592146 0.000000 153 O s 0.492455 8.355704 0.030850 0.000000 154 O s 0.500000 8.397960 4.198980 0.000000 155 O s 0.624997 8.397960 8.397960 0.000000 156 O s 0.499995 8.397960 12.596930 0.000000 157 O s 0.427140 12.460348 0.015382 0.000000 158 O s 0.383308 12.562345 4.181164 0.000000 159 O s 0.250000 12.596930 8.397960 0.000000 160 O s 0.610422 12.451802 12.766209 0.000000 161 O s 0.062086 2.179659 0.071103 0.000000 162 O s 0.089683 2.150448 4.246268 0.000000 163 O s 0.109802 2.121052 8.341968 0.000000 164 O s 0.943766 2.201748 12.486038 0.000000 165 O s 0.028755 6.292460 0.021038 0.000000 166 O s 0.073791 6.298470 4.198980 0.000000 167 O s 0.249998 6.298470 8.397960 0.000000 168 O s 0.926206 6.298470 12.596930 0.000000 169 O s 0.955276 10.413507 0.021387 0.000000 170 O s 0.926211 10.497450 4.198980 0.000000 171 O s 0.750002 10.497450 8.397960 0.000000 172 O s 0.073791 10.497450 12.596930 0.000000 173 O s 0.912510 14.456435 0.098127 0.000000 174 O s 0.870302 14.638802 4.138203 0.000000 175 O s 0.796156 14.567123 8.164147 0.000000 176 O s 0.113554 14.497058 12.912806 0.000000 177 O s 0.070431 0.080371 2.200493 0.000000 178 O s 0.079784 0.015194 6.298563 0.000000 179 O s 0.980804 0.113409 10.418135 0.000000 180 O s 0.960764 0.184521 14.445420 0.000000 181 O s 0.070995 4.232410 2.117041 0.000000 182 O s 0.176209 4.198980 6.298470 0.000000 183 O s 0.823789 4.198980 10.497450 0.000000 184 O s 0.937362 4.214966 14.685045 0.000000 185 O s 0.995116 8.370977 2.124720 0.000000 186 O s 0.000002 8.397960 6.298470 0.000000 187 O s 0.999998 8.397960 10.497450 0.000000 188 O s 0.007919 8.317154 14.668210 0.000000 189 O s 0.912704 12.504215 2.113691 0.000000 190 O s 0.823794 12.596930 6.298470 0.000000 191 O s 0.176209 12.596930 10.497450 0.000000 192 O s 0.086492 12.338631 14.878473 0.000000 -------------------------------------------------------------------------------- Final Cartesian polymer vector (Angstroms) : 4.198998 0.000000 0.000000 Final polymer cell parameter and derivative : -------------------------------------------------------------------------------- a 4.198998 Angstrom dE/de1(xx) 0.000000 eV/strain -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a y z Radius Label (eV) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 -0.000000 -0.000000 0.000000 2 Mg c 0.000005 -0.000001 0.000019 0.000000 3 Mg c 0.000004 -0.000001 0.000001 0.000000 4 Mg c 0.000003 -0.000001 0.000000 0.000000 5 Mg c -0.000001 -0.000000 -0.000000 0.000000 6 Mg c 0.000001 0.000001 -0.000000 0.000000 7 Mg c 0.000000 0.000000 0.000000 0.000000 8 Mg c 0.000003 0.000000 0.000007 0.000000 9 Mg c -0.000000 0.000000 -0.000000 0.000000 10 Mg c 0.000000 0.000000 0.000000 0.000000 11 Mg c 0.000000 0.000000 0.000000 0.000000 12 Mg c 0.000000 0.000000 0.000000 0.000000 13 Mg c 0.000001 -0.000000 -0.000000 0.000000 14 Mg c 0.000000 -0.000000 -0.000000 0.000000 15 Mg c 0.000000 0.000000 0.000000 0.000000 16 Mg c 0.000002 -0.000000 -0.000001 0.000000 17 Mg c 0.000000 0.000000 -0.000001 0.000000 18 Mg c 0.000003 -0.000000 -0.000003 0.000000 19 Mg c 0.000005 -0.000003 0.000006 0.000000 20 Mg c 0.000004 -0.000000 0.000002 0.000000 21 Mg c -0.000000 0.000000 -0.000000 0.000000 22 Mg c 0.000000 0.000000 0.000000 0.000000 23 Mg c 0.000000 0.000000 0.000000 0.000000 24 Mg c 0.000001 -0.000001 -0.000000 0.000000 25 Mg c -0.000000 -0.000000 -0.000000 0.000000 26 Mg c 0.000000 0.000000 0.000000 0.000000 27 Mg c 0.000000 0.000000 0.000000 0.000000 28 Mg c 0.000000 -0.000000 0.000000 0.000000 29 Mg c 0.000000 -0.000000 -0.000001 0.000000 30 Mg c 0.000000 0.000000 -0.000001 0.000000 31 Mg c -0.000009 0.000000 -0.000001 0.000000 32 Mg c 0.000000 -0.000000 0.000000 0.000000 33 Mg c -0.000002 -0.000000 -0.000004 0.000000 34 Mg c -0.000003 -0.000000 -0.000016 0.000000 35 Mg c -0.000003 0.000002 -0.000005 0.000000 36 Mg c -0.000000 -0.000001 -0.000000 0.000000 37 Mg c -0.000001 0.000000 -0.000000 0.000000 38 Mg c 0.000000 0.000000 0.000000 0.000000 39 Mg c 0.000000 0.000000 0.000000 0.000000 40 Mg c -0.000001 0.000001 -0.000000 0.000000 41 Mg c 0.000000 0.000000 -0.000000 0.000000 42 Mg c 0.000000 0.000000 0.000000 0.000000 43 Mg c 0.000000 0.000000 0.000000 0.000000 44 Mg c 0.000000 0.000000 0.000000 0.000000 45 Mg c 0.000000 -0.000000 -0.000000 0.000000 46 Mg c 0.000000 0.000000 0.000000 0.000000 47 Mg c 0.000000 0.000000 0.000000 0.000000 48 Mg c -0.000002 -0.000000 0.000001 0.000000 49 Mg c 0.000000 -0.000000 -0.000000 0.000000 50 Mg c -0.000002 -0.000000 0.000000 0.000000 51 Mg c 0.000004 0.000005 -0.000002 0.000000 52 Mg c -0.000005 -0.000001 -0.000009 0.000000 53 Mg c 0.000000 0.000000 -0.000000 0.000000 54 Mg c 0.000000 0.000000 0.000000 0.000000 55 Mg c 0.000000 0.000000 0.000000 0.000000 56 Mg c 0.000000 0.000000 0.000000 0.000000 57 Mg c -0.000000 -0.000000 -0.000000 0.000000 58 Mg c 0.000000 0.000000 0.000000 0.000000 59 Mg c 0.000000 0.000000 0.000000 0.000000 60 Mg c 0.000000 0.000000 0.000000 0.000000 61 Mg c -0.000000 -0.000000 -0.000000 0.000000 62 Mg c 0.000000 0.000000 -0.000001 0.000000 63 Mg c 0.000005 0.000000 0.000002 0.000000 64 Mg c -0.000001 0.000003 0.000000 0.000000 65 O c 0.000001 -0.000000 -0.000000 0.000000 66 O c -0.000003 -0.000000 -0.000001 0.000000 67 O c -0.000003 -0.000001 0.000002 0.000000 68 O c -0.000007 -0.000001 0.000001 0.000000 69 O c 0.000001 -0.000000 0.000000 0.000000 70 O c 0.000000 0.000000 0.000000 0.000000 71 O c 0.000000 0.000000 0.000000 0.000000 72 O c -0.000003 -0.000001 -0.000000 0.000000 73 O c -0.000000 -0.000000 0.000000 0.000000 74 O c 0.000000 0.000000 0.000000 0.000000 75 O c 0.000000 0.000000 0.000000 0.000000 76 O c 0.000002 -0.000000 0.000000 0.000000 77 O c -0.000000 -0.000000 -0.000000 0.000000 78 O c 0.000000 -0.000000 -0.000000 0.000000 79 O c 0.000005 -0.000002 0.000002 0.000000 80 O c -0.000004 -0.000000 0.000001 0.000000 81 O c -0.000001 0.000000 0.000000 0.000000 82 O c -0.000005 -0.000001 0.000005 0.000000 83 O c -0.000004 -0.000002 -0.000001 0.000000 84 O c -0.000001 -0.000000 -0.000000 0.000000 85 O c 0.000001 -0.000000 -0.000000 0.000000 86 O c 0.000001 0.000000 0.000000 0.000000 87 O c 0.000000 0.000000 0.000000 0.000000 88 O c -0.000003 0.000001 0.000003 0.000000 89 O c 0.000001 0.000000 -0.000000 0.000000 90 O c 0.000000 0.000000 0.000000 0.000000 91 O c 0.000000 0.000000 0.000000 0.000000 92 O c 0.000000 0.000000 0.000000 0.000000 93 O c -0.000002 -0.000000 -0.000000 0.000000 94 O c -0.000000 -0.000000 -0.000000 0.000000 95 O c 0.000000 0.000000 0.000000 0.000000 96 O c -0.000005 -0.000000 -0.000000 0.000000 97 O c -0.000001 -0.000000 0.000000 0.000000 98 O c 0.000006 -0.000000 -0.000000 0.000000 99 O c 0.000005 0.000003 -0.000000 0.000000 100 O c 0.000005 -0.000000 -0.000003 0.000000 101 O c -0.000001 -0.000000 -0.000000 0.000000 102 O c 0.000000 0.000000 0.000000 0.000000 103 O c 0.000000 0.000000 0.000000 0.000000 104 O c 0.000000 0.000000 0.000000 0.000000 105 O c 0.000001 -0.000000 -0.000000 0.000000 106 O c 0.000000 0.000000 0.000000 0.000000 107 O c 0.000000 0.000000 0.000000 0.000000 108 O c 0.000000 0.000000 0.000000 0.000000 109 O c 0.000000 -0.000000 -0.000000 0.000000 110 O c 0.000001 -0.000000 -0.000000 0.000000 111 O c -0.000005 -0.000001 -0.000001 0.000000 112 O c 0.000001 -0.000000 0.000001 0.000000 113 O c 0.000000 0.000000 -0.000002 0.000000 114 O c 0.000005 0.000001 -0.000004 0.000000 115 O c 0.000005 0.000001 -0.000001 0.000000 116 O c 0.000002 -0.000001 -0.000001 0.000000 117 O c 0.000001 -0.000000 0.000000 0.000000 118 O c 0.000000 0.000000 0.000000 0.000000 119 O c 0.000000 0.000000 0.000000 0.000000 120 O c 0.000003 0.000000 -0.000000 0.000000 121 O c -0.000000 -0.000000 0.000000 0.000000 122 O c 0.000000 0.000000 0.000000 0.000000 123 O c 0.000000 0.000000 0.000000 0.000000 124 O c 0.000002 -0.000000 -0.000000 0.000000 125 O c -0.000001 -0.000000 -0.000000 0.000000 126 O c 0.000000 0.000000 0.000000 0.000000 127 O c 0.000000 0.000000 0.000000 0.000000 128 O c 0.000002 -0.000000 0.000000 0.000000 129 O s 0.000000 0.000001 -0.000001 0.000000 130 O s 0.000008 0.000001 0.000001 0.000000 131 O s 0.000010 -0.000001 0.000003 0.000000 132 O s 0.000012 0.000001 0.000002 0.000000 133 O s -0.000001 -0.000000 -0.000000 0.000000 134 O s 0.000000 0.000000 0.000000 0.000000 135 O s 0.000000 0.000000 0.000000 0.000000 136 O s 0.000004 -0.000001 0.000000 0.000000 137 O s 0.000000 -0.000000 -0.000000 0.000000 138 O s 0.000000 0.000000 0.000000 0.000000 139 O s 0.000000 0.000000 0.000000 0.000000 140 O s -0.000002 0.000000 0.000000 0.000000 141 O s 0.000001 -0.000000 -0.000000 0.000000 142 O s -0.000001 0.000000 0.000000 0.000000 143 O s -0.000013 0.000002 -0.000003 0.000000 144 O s 0.000003 -0.000001 -0.000000 0.000000 145 O s 0.000001 -0.000000 -0.000000 0.000000 146 O s 0.000009 -0.000000 0.000014 0.000000 147 O s 0.000006 0.000002 -0.000002 0.000000 148 O s 0.000004 0.000000 0.000001 0.000000 149 O s -0.000002 -0.000000 -0.000000 0.000000 150 O s -0.000000 0.000000 -0.000000 0.000000 151 O s 0.000000 0.000000 0.000000 0.000000 152 O s 0.000008 -0.000001 0.000003 0.000000 153 O s -0.000001 -0.000000 0.000000 0.000000 154 O s 0.000000 0.000000 0.000000 0.000000 155 O s 0.000000 0.000000 0.000000 0.000000 156 O s 0.000000 0.000000 0.000000 0.000000 157 O s 0.000002 -0.000000 -0.000000 0.000000 158 O s 0.000001 -0.000000 -0.000000 0.000000 159 O s 0.000000 0.000000 0.000000 0.000000 160 O s 0.000007 -0.000002 0.000000 0.000000 161 O s 0.000001 0.000000 -0.000000 0.000000 162 O s -0.000009 0.000001 -0.000001 0.000000 163 O s 0.000001 0.000000 -0.000001 0.000000 164 O s -0.000010 0.000000 -0.000002 0.000000 165 O s 0.000000 -0.000000 0.000000 0.000000 166 O s 0.000000 0.000000 0.000000 0.000000 167 O s 0.000000 0.000000 0.000000 0.000000 168 O s 0.000000 0.000000 0.000000 0.000000 169 O s -0.000001 -0.000000 0.000000 0.000000 170 O s 0.000000 0.000000 0.000000 0.000000 171 O s 0.000000 0.000000 0.000000 0.000000 172 O s 0.000000 0.000000 0.000000 0.000000 173 O s -0.000000 -0.000000 -0.000000 0.000000 174 O s -0.000002 -0.000000 0.000000 0.000000 175 O s 0.000009 0.000002 0.000003 0.000000 176 O s -0.000003 0.000001 0.000000 0.000000 177 O s -0.000002 -0.000000 -0.000004 0.000000 178 O s -0.000010 -0.000001 -0.000010 0.000000 179 O s -0.000005 0.000001 -0.000002 0.000000 180 O s -0.000002 -0.000000 0.000000 0.000000 181 O s -0.000002 0.000000 -0.000000 0.000000 182 O s 0.000000 0.000000 0.000000 0.000000 183 O s 0.000000 0.000000 0.000000 0.000000 184 O s -0.000002 -0.000001 0.000001 0.000000 185 O s 0.000001 -0.000000 -0.000000 0.000000 186 O s 0.000000 0.000000 0.000000 0.000000 187 O s 0.000000 0.000000 0.000000 0.000000 188 O s -0.000001 0.000001 0.000000 0.000000 189 O s 0.000002 -0.000000 0.000000 0.000000 190 O s 0.000000 0.000000 0.000000 0.000000 191 O s 0.000000 0.000000 0.000000 0.000000 192 O s -0.000005 -0.000001 0.000001 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000013 0.000005 0.000019 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 3.8287 seconds Peak dynamic memory used = 4.09 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 3.5343 Calculation of matrix inversion 0.0138 -------------------------------------------------------------------------------- Total CPU time 3.8288 -------------------------------------------------------------------------------- Dump file written as example32.grs Job Finished at 15:30.00 21st December 2016 ******************************************* gulp < ./example33.gin | tee ./example33.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * montecarlo - perform a Monte Carlo run * * conv - constant volume calculation * ******************************************************************************** Job Started at 15:30.00 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : hydrogen * ******************************************************************************** Formula = Number of irreducible atoms/shells = 0 Total number atoms/shells = 0 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 25.000000 0.000000 0.000000 0.000000 25.000000 0.000000 0.000000 0.000000 25.000000 Cell parameters (Angstroms/Degrees): a = 25.0000 alpha = 90.0000 b = 25.0000 beta = 90.0000 c = 25.0000 gamma = 90.0000 Initial cell volume = 15625.000000 Angs**3 Temperature of configuration = 100.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- He Core 2 2.16 0.000000 0.100 0.000 1.000 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- He c He c Lenn/es 12 6 0.287E-02 2.97 0.00 0.00 0.000 10.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : hydrogen * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.0000 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Monte Carlo * ******************************************************************************** Number of trial MC steps = 2000 Output frequency in steps = 100 Sample frequency in steps = 10 Probability of creation = 0.333333 Probability of destruction = 0.333333 Probability of translation = 0.333333 Probability of rotation = 0.000000 Probability of swap = 0.000000 Probability of strain = 0.000000 Maximum Cartesian shift = 0.500000 Angstroms Maximum rotational shift = 180.000000 degrees Maximum strain shift = 0.100000 Target chemical potential = -0.042000 eV Accessible volume = 15625.000000 Angs**3 Trials: 100 Accepted: 69 Mean E/N: -0.005465 15.333333 Trials: 200 Accepted: 147 Mean E/N: -0.014042 27.272109 Trials: 300 Accepted: 232 Mean E/N: -0.022437 35.146552 Trials: 400 Accepted: 309 Mean E/N: -0.032543 40.569579 Trials: 500 Accepted: 383 Mean E/N: -0.041171 44.652742 Trials: 600 Accepted: 465 Mean E/N: -0.050799 48.827957 Trials: 700 Accepted: 547 Mean E/N: -0.060811 52.787934 Trials: 800 Accepted: 623 Mean E/N: -0.067345 55.892456 Trials: 900 Accepted: 709 Mean E/N: -0.073617 58.445698 Trials: 1000 Accepted: 788 Mean E/N: -0.077938 60.157360 Trials: 1100 Accepted: 870 Mean E/N: -0.080816 61.263218 Trials: 1200 Accepted: 944 Mean E/N: -0.081687 61.740466 Trials: 1300 Accepted: 1023 Mean E/N: -0.081924 61.851417 Trials: 1400 Accepted: 1103 Mean E/N: -0.080248 61.521306 Trials: 1500 Accepted: 1185 Mean E/N: -0.081844 62.248101 Trials: 1600 Accepted: 1260 Mean E/N: -0.085278 63.375397 Trials: 1700 Accepted: 1340 Mean E/N: -0.088315 64.521642 Trials: 1800 Accepted: 1415 Mean E/N: -0.091635 65.830389 Trials: 1900 Accepted: 1491 Mean E/N: -0.094706 67.197854 Trials: 2000 Accepted: 1576 Mean E/N: -0.096304 68.305838 Monte Carlo properties : Mean number of atoms = 68.305838 Mean energy = -0.096304 Lowest energy = -0.169606 Acceptance ratios : -------------------------------------------------------------------------------- Operation Attempts Accepted %Accepted -------------------------------------------------------------------------------- Creation 659 506 76.7830 Destruction 643 426 66.2519 Translation 698 644 92.2636 -------------------------------------------------------------------------------- Total 2000 1576 78.8000 -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 He c 0.399539 0.013997 0.747930 0.000000 2 He c 0.633990 0.912166 0.394925 0.000000 3 He c 0.184745 0.212691 0.822403 0.000000 4 He c 0.492753 0.769014 0.151606 0.000000 5 He c 0.141160 0.803506 0.551356 0.000000 6 He c 0.921297 0.811127 0.786222 0.000000 7 He c 0.950322 0.938983 0.782503 0.000000 8 He c 0.675418 0.780142 0.701860 0.000000 9 He c 0.418012 0.066446 0.394505 0.000000 10 He c 0.866880 0.204448 0.745728 0.000000 11 He c 0.078799 0.563733 0.592023 0.000000 12 He c 0.194683 0.938933 0.149822 0.000000 13 He c 0.273456 0.521627 0.197407 0.000000 14 He c 0.004742 0.181353 0.527721 0.000000 15 He c 0.132241 0.922982 0.279797 0.000000 16 He c 0.672685 0.492394 0.262325 0.000000 17 He c 0.260393 0.959562 0.375455 0.000000 18 He c -0.007976 0.785069 0.126844 0.000000 19 He c 0.911910 0.620763 0.932757 0.000000 20 He c 0.315553 0.496206 0.986501 0.000000 21 He c 0.791720 0.495707 0.648834 0.000000 22 He c 0.042715 0.083871 0.160180 0.000000 23 He c 0.320150 0.726385 0.494920 0.000000 24 He c 0.066825 0.800090 0.233110 0.000000 25 He c 0.973596 0.315957 0.940464 0.000000 26 He c 0.549920 0.596465 0.797482 0.000000 27 He c 0.187890 0.876929 0.798702 0.000000 28 He c 0.118854 0.893563 0.635590 0.000000 29 He c 0.187853 0.302518 0.713268 0.000000 30 He c 0.801071 0.470712 0.130070 0.000000 31 He c 0.953916 0.182828 0.043369 0.000000 32 He c 0.077132 0.398382 0.471860 0.000000 33 He c 0.121551 0.694675 0.944560 0.000000 34 He c 0.674656 0.088671 0.165564 0.000000 35 He c 0.564129 0.541076 0.358540 0.000000 36 He c 0.443975 0.111406 0.161984 0.000000 37 He c 0.189057 0.736517 0.710731 0.000000 38 He c 0.668016 0.023387 0.607936 0.000000 39 He c 0.007283 0.051241 0.823954 0.000000 40 He c 0.275732 0.914037 0.774399 0.000000 41 He c 0.535086 0.776260 0.009331 0.000000 42 He c 0.849130 0.801433 0.964035 0.000000 43 He c 0.352084 0.624589 0.848506 0.000000 44 He c 0.130892 0.997801 0.767237 0.000000 45 He c 0.525817 0.984551 0.800575 0.000000 46 He c 0.037564 0.578448 0.179229 0.000000 47 He c 0.435303 0.723122 0.064237 0.000000 48 He c 0.392463 0.863407 0.528761 0.000000 49 He c 0.587382 0.904402 0.696666 0.000000 50 He c 0.856671 0.892904 0.712416 0.000000 51 He c 0.320286 0.592701 0.037077 0.000000 52 He c 0.166630 0.429591 0.643321 0.000000 53 He c 0.611712 0.173869 0.566141 0.000000 54 He c 0.706166 0.566170 0.530028 0.000000 55 He c 0.196260 0.440643 0.547463 0.000000 56 He c 0.704098 0.203170 0.032675 0.000000 57 He c 0.902844 0.032214 -0.001445 0.000000 58 He c 0.577188 0.136776 0.868056 0.000000 59 He c 0.797400 0.816473 0.382759 0.000000 60 He c 0.053072 0.693106 0.769299 0.000000 61 He c 0.827885 0.444918 0.509689 0.000000 62 He c 0.713786 0.985215 0.349173 0.000000 63 He c 0.483796 0.204702 0.987006 0.000000 64 He c 0.907824 0.919855 0.973030 0.000000 65 He c 0.935243 0.707200 0.677050 0.000000 66 He c 0.717784 0.673640 0.440221 0.000000 67 He c 0.302381 0.813439 0.638039 0.000000 68 He c 0.386694 0.822527 0.683679 0.000000 69 He c 0.104975 0.479316 0.895346 0.000000 70 He c 0.516584 0.827017 0.770247 0.000000 71 He c 0.389601 0.524232 0.085599 0.000000 72 He c 0.065385 0.906072 0.025304 0.000000 73 He c 0.368736 0.391484 0.107461 0.000000 74 He c 0.683212 0.742342 0.501859 0.000000 75 He c 0.740759 0.438660 0.043582 0.000000 76 He c 0.407937 0.747955 0.809266 0.000000 77 He c 0.187397 0.184923 0.584848 0.000000 78 He c 0.089179 0.263277 0.534564 0.000000 79 He c 0.835957 0.337791 0.157249 0.000000 80 He c 0.325210 0.381114 0.973926 0.000000 -------------------------------------------------------------------------------- Peak dynamic memory used = 0.74 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0563 Monte Carlo operations excluding energy 0.0133 -------------------------------------------------------------------------------- Total CPU time 0.0815 -------------------------------------------------------------------------------- Job Finished at 15:30.00 21st December 2016 ******************************************* gulp < ./example34.gin | tee ./example34.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * montecarlo - perform a Monte Carlo run * * conv - constant volume calculation * * molecule - molecule option activated, Coulomb subtract within molecule * ******************************************************************************** Job Started at 15:30.00 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : hydrogen * ******************************************************************************** Formula = Number of irreducible atoms/shells = 0 Total number atoms/shells = 0 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 30.000000 0.000000 0.000000 0.000000 30.000000 0.000000 0.000000 0.000000 30.000000 Cell parameters (Angstroms/Degrees): a = 30.0000 alpha = 90.0000 b = 30.0000 beta = 90.0000 c = 30.0000 gamma = 90.0000 Initial cell volume = 27000.000000 Angs**3 Temperature of configuration = 100.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 0 ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- H Core 1 1.01 0.420000 0.370 0.000 1.080 He Core 2 0.00 -0.840000 0.100 0.000 1.000 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- He c He c Lenn/es 12 6 0.287E-02 2.97 0.00 0.00 0.000 15.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : hydrogen * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.0000 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Monte Carlo * ******************************************************************************** Number of trial MC steps = 1000 Output frequency in steps = 100 Sample frequency in steps = 10 Probability of creation = 0.333333 Probability of destruction = 0.333333 Probability of translation = 0.333333 Probability of rotation = 0.000000 Probability of swap = 0.000000 Probability of strain = 0.000000 Maximum Cartesian shift = 0.500000 Angstroms Maximum rotational shift = 180.000000 degrees Maximum strain shift = 0.100000 Target chemical potential = -0.042000 eV Accessible volume = 27000.000000 Angs**3 Trials: 100 Accepted: 72 Mean E/N: -0.001509 49.416667 Trials: 200 Accepted: 142 Mean E/N: -0.004878 83.852113 Trials: 300 Accepted: 205 Mean E/N: -0.013697 113.326829 Trials: 400 Accepted: 282 Mean E/N: -0.026909 146.244681 Trials: 500 Accepted: 359 Mean E/N: -0.039466 169.830084 Trials: 600 Accepted: 438 Mean E/N: -0.052704 191.404110 Trials: 700 Accepted: 518 Mean E/N: -0.062268 205.940154 Trials: 800 Accepted: 590 Mean E/N: -0.070470 216.513559 Trials: 900 Accepted: 664 Mean E/N: -0.076860 223.978916 Trials: 1000 Accepted: 743 Mean E/N: -0.080044 231.686406 Monte Carlo properties : Mean number of atoms = 231.686406 Mean energy = -0.080044 Lowest energy = -0.141985 Acceptance ratios : -------------------------------------------------------------------------------- Operation Attempts Accepted %Accepted -------------------------------------------------------------------------------- Creation 332 271 81.6265 Destruction 343 172 50.1458 Translation 325 300 92.3077 -------------------------------------------------------------------------------- Total 1000 743 74.3000 -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 H c 0.841350 -0.006998 0.622141 0.000000 2 He c 0.830644 -0.007846 0.629044 0.000000 3 H c 0.819938 -0.008693 0.635947 0.000000 4 H c 0.782654 0.063724 0.976877 0.000000 5 He c 0.785362 0.056530 0.987070 0.000000 6 H c 0.788070 0.049336 -0.002737 0.000000 7 H c 0.438061 0.132363 0.475476 0.000000 8 He c 0.428019 0.128344 0.468694 0.000000 9 H c 0.417977 0.124326 0.461911 0.000000 10 H c 0.651938 -0.007151 0.883144 0.000000 11 He c 0.661296 -0.015261 0.886250 0.000000 12 H c 0.670654 -0.023370 0.889356 0.000000 13 H c 0.600074 0.270304 0.402226 0.000000 14 He c 0.595590 0.259350 0.407009 0.000000 15 H c 0.591106 0.248396 0.411793 0.000000 16 H c 0.094851 0.539967 0.374968 0.000000 17 He c 0.097961 0.527598 0.374409 0.000000 18 H c 0.101071 0.515228 0.373850 0.000000 19 H c 0.835196 0.641041 0.702573 0.000000 20 He c 0.837366 0.630364 0.709228 0.000000 21 H c 0.839536 0.619687 0.715883 0.000000 22 H c 0.474784 0.539795 0.083975 0.000000 23 He c 0.464663 0.547377 0.085727 0.000000 24 H c 0.454542 0.554959 0.087479 0.000000 25 H c 0.070902 0.691882 0.394609 0.000000 26 He c 0.058157 0.691838 0.393867 0.000000 27 H c 0.045412 0.691794 0.393125 0.000000 28 H c 0.348333 0.736637 0.145366 0.000000 29 He c 0.350145 0.728432 0.154977 0.000000 30 H c 0.351956 0.720227 0.164589 0.000000 31 H c 0.502765 0.252455 0.030893 0.000000 32 He c 0.499418 0.240145 0.030389 0.000000 33 H c 0.496070 0.227836 0.029884 0.000000 34 H c 0.595433 0.193512 0.715765 0.000000 35 He c 0.592109 0.182831 0.721918 0.000000 36 H c 0.588786 0.172151 0.728071 0.000000 37 H c 0.013921 0.254259 0.946409 0.000000 38 He c 0.014688 0.266436 0.942650 0.000000 39 H c 0.015454 0.278613 0.938891 0.000000 40 H c 0.899801 0.489558 0.340098 0.000000 41 He c 0.888270 0.494589 0.337928 0.000000 42 H c 0.876739 0.499621 0.335758 0.000000 43 H c 0.334166 0.575402 0.131525 0.000000 44 He c 0.321497 0.576948 0.131843 0.000000 45 H c 0.308829 0.578494 0.132162 0.000000 46 H c 0.501630 -0.013864 0.535457 0.000000 47 He c 0.511137 -0.006111 0.538992 0.000000 48 H c 0.520644 0.001642 0.542528 0.000000 49 H c 0.803972 0.576929 0.675042 0.000000 50 He c 0.793017 0.570376 0.675223 0.000000 51 H c 0.782062 0.563823 0.675404 0.000000 52 H c 0.367874 0.740762 0.798106 0.000000 53 He c 0.374259 0.733254 0.789992 0.000000 54 H c 0.380645 0.725745 0.781878 0.000000 55 H c 0.670962 0.297575 0.329173 0.000000 56 He c 0.663444 0.305666 0.322770 0.000000 57 H c 0.655926 0.313757 0.316366 0.000000 58 H c 0.996463 0.082838 0.712167 0.000000 59 He c 0.987307 0.091098 0.715472 0.000000 60 H c 0.978151 0.099358 0.718778 0.000000 61 H c 0.185399 0.935128 0.731597 0.000000 62 He c 0.184091 0.923714 0.737164 0.000000 63 H c 0.182782 0.912301 0.742732 0.000000 64 H c 0.627365 0.157780 0.377951 0.000000 65 He c 0.629654 0.145352 0.376140 0.000000 66 H c 0.631944 0.132924 0.374328 0.000000 67 H c 0.577304 0.611763 0.937144 0.000000 68 He c 0.579555 0.599209 0.937697 0.000000 69 H c 0.581806 0.586654 0.938250 0.000000 70 H c 0.509141 0.839257 0.067885 0.000000 71 He c 0.515693 0.829148 0.072112 0.000000 72 H c 0.522246 0.819040 0.076340 0.000000 73 H c 0.839119 0.950716 0.827510 0.000000 74 He c 0.828201 0.953685 0.821597 0.000000 75 H c 0.817282 0.956654 0.815685 0.000000 76 H c 0.893129 0.404026 0.115140 0.000000 77 He c 0.903504 0.408789 0.120855 0.000000 78 H c 0.913879 0.413552 0.126570 0.000000 79 H c 0.924695 0.623060 0.827857 0.000000 80 He c 0.918404 0.634101 0.826630 0.000000 81 H c 0.912113 0.645142 0.825402 0.000000 82 H c 0.026348 0.620911 0.893034 0.000000 83 He c 0.033514 0.626426 0.884021 0.000000 84 H c 0.040679 0.631940 0.875008 0.000000 85 H c 0.517359 0.852507 0.195574 0.000000 86 He c 0.520161 0.859081 0.184995 0.000000 87 H c 0.522963 0.865655 0.174416 0.000000 88 H c 0.223051 0.085354 0.718476 0.000000 89 He c 0.235465 0.083691 0.720949 0.000000 90 H c 0.247879 0.082027 0.723422 0.000000 91 H c 0.909759 0.372666 0.493999 0.000000 92 He c 0.897418 0.370290 0.491755 0.000000 93 H c 0.885077 0.367913 0.489511 0.000000 94 H c 0.056262 0.415075 0.101922 0.000000 95 He c 0.048309 0.407110 0.095898 0.000000 96 H c 0.040355 0.399145 0.089874 0.000000 97 H c 0.902847 0.190818 0.535539 0.000000 98 He c 0.905302 0.200380 0.527444 0.000000 99 H c 0.907756 0.209942 0.519349 0.000000 100 H c 0.457956 0.252915 0.190758 0.000000 101 He c 0.451904 0.258136 0.180803 0.000000 102 H c 0.445852 0.263357 0.170848 0.000000 103 H c 0.527810 0.451027 0.879604 0.000000 104 He c 0.515700 0.447209 0.878284 0.000000 105 H c 0.503589 0.443390 0.876963 0.000000 106 H c 0.074700 0.260264 0.035981 0.000000 107 He c 0.072234 0.268658 0.045279 0.000000 108 H c 0.069768 0.277052 0.054576 0.000000 109 H c 0.918628 0.731660 0.284140 0.000000 110 He c 0.928817 0.735234 0.277327 0.000000 111 H c 0.939005 0.738808 0.270515 0.000000 112 H c 0.976412 0.673465 0.199879 0.000000 113 He c 0.968001 0.664210 0.197315 0.000000 114 H c 0.959590 0.654954 0.194750 0.000000 115 H c 0.112854 0.161034 0.841164 0.000000 116 He c 0.108150 0.167643 0.851022 0.000000 117 H c 0.103446 0.174252 0.860880 0.000000 118 H c 0.518725 0.685055 0.467247 0.000000 119 He c 0.528281 0.676673 0.468436 0.000000 120 H c 0.537837 0.668291 0.469626 0.000000 121 H c 0.016984 0.397308 0.969159 0.000000 122 He c 0.008406 0.401242 0.977757 0.000000 123 H c 0.999828 0.405175 0.986355 0.000000 124 H c 0.291724 0.812106 0.505101 0.000000 125 He c 0.302856 0.808599 0.510275 0.000000 126 H c 0.313988 0.805091 0.515449 0.000000 127 H c 0.396469 0.424298 0.407309 0.000000 128 He c 0.388591 0.415327 0.402788 0.000000 129 H c 0.380713 0.406355 0.398267 0.000000 130 H c 0.970514 0.423782 0.061208 0.000000 131 He c 0.966941 0.436005 0.060290 0.000000 132 H c 0.963369 0.448227 0.059372 0.000000 133 H c 0.705705 0.508156 0.651559 0.000000 134 He c 0.693542 0.506500 0.648052 0.000000 135 H c 0.681379 0.504844 0.644544 0.000000 136 H c 0.508235 0.191814 0.399647 0.000000 137 He c 0.499627 0.199853 0.394720 0.000000 138 H c 0.491020 0.207892 0.389793 0.000000 139 H c 0.704576 0.090538 0.023000 0.000000 140 He c 0.699196 0.078965 0.022654 0.000000 141 H c 0.693816 0.067393 0.022309 0.000000 142 H c 0.700046 0.823398 0.278984 0.000000 143 He c 0.697105 0.829380 0.289872 0.000000 144 H c 0.694165 0.835362 0.300761 0.000000 145 H c 0.526419 0.256889 0.466334 0.000000 146 He c 0.514355 0.258563 0.470163 0.000000 147 H c 0.502292 0.260236 0.473992 0.000000 148 H c 0.688142 0.767695 0.703642 0.000000 149 He c 0.681122 0.759515 0.710483 0.000000 150 H c 0.674102 0.751334 0.717323 0.000000 151 H c 0.322553 0.927631 0.194753 0.000000 152 He c 0.323184 0.940381 0.194680 0.000000 153 H c 0.323816 0.953132 0.194606 0.000000 154 H c 0.366628 0.947318 0.814754 0.000000 155 He c 0.376324 0.940760 0.809659 0.000000 156 H c 0.386021 0.934202 0.804564 0.000000 157 H c 0.720128 0.934716 0.966206 0.000000 158 He c 0.730357 0.942113 0.968113 0.000000 159 H c 0.740587 0.949510 0.970021 0.000000 160 H c 0.459401 0.244387 0.700917 0.000000 161 He c 0.471742 0.246784 0.698691 0.000000 162 H c 0.484082 0.249181 0.696464 0.000000 163 H c 0.075246 0.764035 0.754403 0.000000 164 He c 0.079301 0.767941 0.765860 0.000000 165 H c 0.083356 0.771848 0.777318 0.000000 166 H c 0.785066 0.189400 0.841865 0.000000 167 He c 0.775277 0.197561 0.842619 0.000000 168 H c 0.765488 0.205722 0.843372 0.000000 169 H c 0.871898 0.051698 0.419544 0.000000 170 He c 0.860503 0.057189 0.417812 0.000000 171 H c 0.849108 0.062679 0.416081 0.000000 172 H c 0.503984 0.831444 0.430505 0.000000 173 He c 0.502871 0.819527 0.426061 0.000000 174 H c 0.501758 0.807611 0.421618 0.000000 175 H c 0.898821 0.819509 0.681948 0.000000 176 He c 0.887445 0.820709 0.687617 0.000000 177 H c 0.876070 0.821908 0.693287 0.000000 178 H c 0.309639 0.011644 0.905997 0.000000 179 He c 0.308050 0.020293 0.896742 0.000000 180 H c 0.306460 0.028942 0.887487 0.000000 181 H c 0.448474 0.886761 0.052430 0.000000 182 He c 0.457367 0.892517 0.059555 0.000000 183 H c 0.466260 0.898273 0.066680 0.000000 184 H c 0.015812 0.807893 0.956606 0.000000 185 He c 0.023405 0.807636 0.946346 0.000000 186 H c 0.030998 0.807379 0.936086 0.000000 187 H c 0.795886 0.672012 0.793841 0.000000 188 He c 0.783970 0.676379 0.795234 0.000000 189 H c 0.772054 0.680745 0.796628 0.000000 190 H c 0.956060 0.567323 0.318269 0.000000 191 He c 0.968050 0.571281 0.316384 0.000000 192 H c 0.980040 0.575239 0.314499 0.000000 193 H c 0.460665 0.417766 0.209248 0.000000 194 He c 0.460105 0.410557 0.198726 0.000000 195 H c 0.459544 0.403348 0.188204 0.000000 196 H c 0.891519 0.466337 0.899773 0.000000 197 He c 0.897484 0.459735 0.908928 0.000000 198 H c 0.903449 0.453133 0.918083 0.000000 199 H c 0.465203 0.651799 0.664344 0.000000 200 He c 0.473210 0.656965 0.655848 0.000000 201 H c 0.481217 0.662131 0.647351 0.000000 202 H c 0.706790 0.869163 0.368857 0.000000 203 He c 0.694647 0.870666 0.372500 0.000000 204 H c 0.682504 0.872168 0.376144 0.000000 205 H c 0.434632 0.448942 0.050375 0.000000 206 He c 0.425924 0.457460 0.046554 0.000000 207 H c 0.417216 0.465978 0.042733 0.000000 208 H c 0.940746 0.284126 0.503510 0.000000 209 He c 0.944491 0.272013 0.502015 0.000000 210 H c 0.948235 0.259900 0.500520 0.000000 211 H c 0.455410 0.899609 0.665258 0.000000 212 He c 0.448086 0.889162 0.664816 0.000000 213 H c 0.440761 0.878714 0.664374 0.000000 214 H c 0.596039 0.214944 0.880093 0.000000 215 He c 0.604496 0.205494 0.878625 0.000000 216 H c 0.612953 0.196044 0.877157 0.000000 217 H c 0.921930 0.033165 0.081374 0.000000 218 He c 0.924630 0.038863 0.070273 0.000000 219 H c 0.927329 0.044561 0.059172 0.000000 220 H c 0.964848 0.203476 0.424131 0.000000 221 He c 0.969691 0.214855 0.427298 0.000000 222 H c 0.974535 0.226234 0.430466 0.000000 223 H c 0.871971 0.244186 0.715950 0.000000 224 He c 0.863884 0.249476 0.707608 0.000000 225 H c 0.855796 0.254765 0.699265 0.000000 226 H c 0.707003 0.199415 0.780532 0.000000 227 He c 0.714949 0.204862 0.788910 0.000000 228 H c 0.722895 0.210309 0.797287 0.000000 229 H c 0.148858 0.684871 0.897556 0.000000 230 He c 0.153474 0.693497 0.889355 0.000000 231 H c 0.158091 0.702123 0.881154 0.000000 232 H c 0.141454 0.976446 0.350058 0.000000 233 He c 0.137821 0.988472 0.352331 0.000000 234 H c 0.134189 0.000498 0.354604 0.000000 235 H c 0.254110 0.717475 0.422582 0.000000 236 He c 0.246635 0.708782 0.428200 0.000000 237 H c 0.239161 0.700090 0.433817 0.000000 238 H c 0.177999 0.217169 0.780086 0.000000 239 He c 0.170485 0.227485 0.780423 0.000000 240 H c 0.162971 0.237801 0.780760 0.000000 241 H c 0.838957 0.795264 0.784864 0.000000 242 He c 0.844709 0.800076 0.774532 0.000000 243 H c 0.850460 0.804888 0.764200 0.000000 244 H c 0.926889 0.258223 0.990685 0.000000 245 He c 0.932563 0.257423 0.979277 0.000000 246 H c 0.938237 0.256623 0.967869 0.000000 247 H c 0.451569 0.645872 0.568065 0.000000 248 He c 0.454130 0.658134 0.570532 0.000000 249 H c 0.456692 0.670395 0.572999 0.000000 250 H c 0.436797 0.588749 0.806304 0.000000 251 He c 0.444546 0.578720 0.804763 0.000000 252 H c 0.452295 0.568692 0.803221 0.000000 253 H c 0.750556 0.683121 0.879460 0.000000 254 He c 0.748941 0.680641 0.891878 0.000000 255 H c 0.747325 0.678160 0.904297 0.000000 256 H c 0.379510 0.809679 0.862193 0.000000 257 He c 0.383650 0.799312 0.868386 0.000000 258 H c 0.387791 0.788944 0.874579 0.000000 259 H c 0.996779 0.692142 0.923262 0.000000 260 He c 0.993848 0.704195 0.926282 0.000000 261 H c 0.990917 0.716248 0.929303 0.000000 262 H c 0.545446 0.498038 0.511455 0.000000 263 He c 0.554324 0.491375 0.505148 0.000000 264 H c 0.563201 0.484712 0.498840 0.000000 265 H c 0.558319 0.940822 0.425478 0.000000 266 He c 0.565835 0.935591 0.434375 0.000000 267 H c 0.573350 0.930360 0.443271 0.000000 268 H c 0.667538 0.965424 0.328928 0.000000 269 He c 0.679579 0.969419 0.327502 0.000000 270 H c 0.691620 0.973415 0.326075 0.000000 271 H c 0.264311 0.884222 0.913418 0.000000 272 He c 0.261801 0.890845 0.902796 0.000000 273 H c 0.259291 0.897468 0.892174 0.000000 274 H c 0.646740 0.436148 0.132643 0.000000 275 He c 0.643028 0.438701 0.120698 0.000000 276 H c 0.639315 0.441255 0.108753 0.000000 277 H c 0.524203 0.509294 0.634779 0.000000 278 He c 0.535356 0.503840 0.631807 0.000000 279 H c 0.546510 0.498385 0.628835 0.000000 280 H c 0.920775 0.796989 0.994414 0.000000 281 He c 0.930875 0.802085 0.000331 0.000000 282 H c 0.940974 0.807182 0.006248 0.000000 283 H c 0.565532 0.640710 0.080201 0.000000 284 He c 0.554398 0.643508 0.085786 0.000000 285 H c 0.543264 0.646305 0.091371 0.000000 286 H c 0.155696 0.765351 0.437170 0.000000 287 He c 0.162373 0.766991 0.447927 0.000000 288 H c 0.169049 0.768631 0.458684 0.000000 289 H c 0.813739 0.504828 0.994793 0.000000 290 He c 0.813385 0.516961 0.990837 0.000000 291 H c 0.813030 0.529094 0.986881 0.000000 292 H c 0.690822 0.602435 0.753226 0.000000 293 He c 0.689457 0.589780 0.752241 0.000000 294 H c 0.688091 0.577124 0.751256 0.000000 295 H c 0.442153 0.419462 0.969190 0.000000 296 He c 0.452410 0.412218 0.971498 0.000000 297 H c 0.462666 0.404974 0.973805 0.000000 -------------------------------------------------------------------------------- Peak dynamic memory used = 1.36 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.2861 Monte Carlo operations excluding energy 0.0448 -------------------------------------------------------------------------------- Total CPU time 0.3376 -------------------------------------------------------------------------------- Job Finished at 15:30.01 21st December 2016 ******************************************* gulp < ./example35.gin | tee ./example35.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conp - constant pressure calculation * * property - calculate properties for final geometry * ******************************************************************************** Job Started at 15:30.01 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Ag4 Number of irreducible atoms/shells = 4 Total number atoms/shells = 4 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.090000 0.000000 0.000000 0.000000 4.090000 0.000000 0.000000 0.000000 4.090000 Cell parameters (Angstroms/Degrees): a = 4.0900 alpha = 90.0000 b = 4.0900 beta = 90.0000 c = 4.0900 gamma = 90.0000 Initial cell volume = 68.417929 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ag c 0.000000 0.000000 0.000000 0.00000 1.000000 2 Ag c 0.000000 * 0.500000 * 0.500000 * 0.00000 1.000000 3 Ag c 0.500000 * 0.000000 * 0.500000 * 0.00000 1.000000 4 Ag c 0.500000 * 0.500000 * 0.000000 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ag Core 47 107.87 0.000000 1.590 0.000 2.370 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 5.542000 Angstroms Taper potentials to zero over 5.5420 Angstroms using Voter m = 20.0000 General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Ag c Ag c Morse 0.672 1.83 2.57 0.00 0.000 5.542 Ag c Ag c Many-body 0.00 0.00 0.00 0.00 0.000 5.542 Ag c Ag c EAM pot shift 10.4 3.91 0.00 0.00 0.000 5.542 -------------------------------------------------------------------------------- Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional Form A B C n -------------------------------------------------------------------------------- Ag c Voter-Chen 1.000 3.906 0.000 0 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Ag c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Numerical -------------------------------------------------------------------------------- Atom Filename -------------------------------------------------------------------------------- Ag c ag.dbout -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 89.74197175 eV Many-body potentials = -101.99148539 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -12.24951363 eV -------------------------------------------------------------------------------- Total lattice energy = -1181.8908 kJ/(mole unit cells) -------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 127.7907 94.5259 94.5259 0.0000 -0.0000 0.0000 2 94.5259 127.7907 94.5259 0.0000 0.0000 0.0000 3 94.5259 94.5259 127.7907 0.0000 -0.0000 0.0000 4 0.0000 0.0000 0.0000 48.6906 0.0000 0.0000 5 -0.0000 0.0000 -0.0000 0.0000 48.6906 -0.0000 6 0.0000 0.0000 0.0000 0.0000 -0.0000 48.6906 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.021093 -0.008969 -0.008969 -0.000000 0.000000 -0.000000 2 -0.008969 0.021093 -0.008969 0.000000 -0.000000 -0.000000 3 -0.008969 -0.008969 0.021093 0.000000 0.000000 0.000000 4 -0.000000 0.000000 0.000000 0.020538 -0.000000 -0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.020538 0.000000 6 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.020538 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 105.61416 105.61416 105.61416 Shear Modulus (GPa) = 27.49359 35.86735 31.68047 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 1.62029 1.85066 1.73929 Velocity P-wave (km/s) = 3.68584 3.82774 3.75746 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00946843 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 47.40858 47.40858 47.40858 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.42519 0.42519 Poissons Ratio (y) = 0.42519 0.42519 Poissons Ratio (z) = 0.42519 0.42519 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.00000 0.00000 0.00000 y 0.00000 1.00000 0.00000 z 0.00000 0.00000 1.00000 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.00000 2 = 1.00000 3 = 1.00000 ------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.090000 0.000000 0.000000 0.000000 4.090000 0.000000 0.000000 0.000000 4.090000 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.090000 Angstrom dE/de1(xx) 0.087926 eV/strain b 4.090000 Angstrom dE/de2(yy) 0.087926 eV/strain c 4.090000 Angstrom dE/de3(zz) 0.087926 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 90.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 68.417929 Angs**3 Density of cell = 10.472413 g/cm**3 Non-primitive cell volume = 68.417929 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ag c 0.000000 0.000000 0.000000 0.000000 2 Ag c 0.000000 0.000000 0.000000 0.000000 3 Ag c -0.000000 0.000000 0.000000 0.000000 4 Ag c -0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of properties = 0.0567 seconds Peak dynamic memory used = 0.51 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0002 Calculation of many-body energy and derivatives 0.0493 -------------------------------------------------------------------------------- Total CPU time 0.0567 -------------------------------------------------------------------------------- Job Finished at 15:30.01 21st December 2016 ******************************************* gulp < ./example36.gin | tee ./example36.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * ******************************************************************************** Job Started at 15:30.01 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 32 2 1 Patterson group : P -3 m 1 Shift of the origin : 0 0 2/3 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.000000 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.113100 * 0.84820 1.000000 3 O s 0.413100 * 0.266100 * 0.113100 * -2.84820 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.848200 0.730 0.000 1.360 O Shell 8 0.00 -2.848200 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 91.44259210 eV Three-body potentials = 0.00168875 eV Monopole - monopole (real) = -206.70573839 eV Monopole - monopole (recip)= -266.74885854 eV Monopole - monopole (total)= -473.45459693 eV -------------------------------------------------------------------------------- Total lattice energy = -382.01031608 eV -------------------------------------------------------------------------------- Total lattice energy = -36858.1559 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 9 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of bulk optimisation : Cycle: 0 Energy: -382.010316 Gnorm: 51.727954 CPU: 0.010 ** Hessian calculated ** Cycle: 1 Energy: -385.567672 Gnorm: 10.022775 CPU: 0.013 Cycle: 2 Energy: -385.766466 Gnorm: 4.847104 CPU: 0.017 Cycle: 3 Energy: -385.891052 Gnorm: 2.456583 CPU: 0.022 Cycle: 4 Energy: -385.914307 Gnorm: 1.281885 CPU: 0.026 Cycle: 5 Energy: -385.934715 Gnorm: 1.480245 CPU: 0.030 Cycle: 6 Energy: -385.965171 Gnorm: 0.851235 CPU: 0.035 Cycle: 7 Energy: -385.970404 Gnorm: 0.400105 CPU: 0.039 Cycle: 8 Energy: -385.974056 Gnorm: 0.237210 CPU: 0.043 Cycle: 9 Energy: -385.975734 Gnorm: 0.131918 CPU: 0.047 Cycle: 10 Energy: -385.976786 Gnorm: 0.109397 CPU: 0.052 ** Hessian calculated ** Cycle: 11 Energy: -385.977584 Gnorm: 0.005111 CPU: 0.057 **** Optimisation achieved **** Final energy = -385.97758393 eV Final Gnorm = 0.00006803 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 105.67737856 eV Three-body potentials = 0.05074487 eV Monopole - monopole (real) = -113.12112833 eV Monopole - monopole (recip)= -378.58457903 eV Monopole - monopole (total)= -491.70570736 eV -------------------------------------------------------------------------------- Total lattice energy = -385.97758393 eV -------------------------------------------------------------------------------- Total lattice energy = -37240.9366 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.467287 0.000000 0.000000 0.000000 2 O c 0.411033 0.272260 0.114385 0.000000 3 O s 0.430027 0.270737 0.124879 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.870694 0.000000 0.000000 -2.435347 4.218145 0.000000 0.000000 0.000000 5.377832 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.870694 Angstrom dE/de1(xx) -0.000110 eV/strain b 4.870694 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.377832 Angstrom dE/de3(zz) -0.000031 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 110.489134 Angs**3 Density of cell = 2.709317 g/cm**3 Non-primitive cell volume = 110.489134 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c -0.000221 0.000000 0.000000 0.000000 2 O c 0.000160 -0.000313 -0.000362 0.000000 3 O s -0.000001 0.000198 0.000139 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000221 0.000313 0.000362 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Si x 3.1220 -0.0000 0.0000 y -0.0000 3.5304 -0.2917 z -0.0000 0.1712 3.4215 ------------------------------------------------------------------------------- 2 O x -1.4062 0.3679 0.2519 y 0.3639 -1.9200 -0.5168 z 0.1764 -0.5677 -1.7107 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 95.3344 14.6173 17.9947 15.8821 -0.0000 -0.0000 2 14.6173 95.3344 17.9947 -15.8821 -0.0000 -0.0000 3 17.9947 17.9947 112.8767 -0.0000 0.0000 -0.0000 4 15.8821 -15.8821 -0.0000 49.9579 0.0000 -0.0000 5 -0.0000 -0.0000 0.0000 0.0000 49.9579 15.8821 6 -0.0000 -0.0000 -0.0000 -0.0000 15.8821 40.3585 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.011878 -0.002282 -0.001530 -0.004502 0.000000 -0.000000 2 -0.002282 0.011878 -0.001530 0.004502 -0.000000 0.000000 3 -0.001530 -0.001530 0.009347 0.000000 -0.000000 0.000000 4 -0.004502 0.004502 0.000000 0.022879 -0.000000 0.000000 5 0.000000 -0.000000 -0.000000 -0.000000 0.022879 -0.009004 6 -0.000000 0.000000 0.000000 0.000000 -0.009004 0.028321 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 44.60444 44.97320 44.78882 Shear Modulus (GPa) = 39.89172 44.91745 42.40459 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 3.83717 4.07172 3.95618 Velocity P-wave (km/s) = 6.00793 6.22130 6.11555 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.02241929 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 84.18883 84.18883 106.98664 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.19216 0.16366 Poissons Ratio (y) = 0.19216 0.16366 Poissons Ratio (z) = 0.12879 0.12879 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 2.60895 -2.60895 -0.00000 1.07306 0.00000 -0.00000 y -0.00000 -0.00000 -0.00000 -0.00000 -1.07306 -2.60895 z 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 3.21134 -3.21134 -0.00000 0.10609 0.00000 -0.00000 y 0.00000 -0.00000 -0.00000 -0.00000 -0.10609 -6.42268 z 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 4.57895 -0.00000 0.00000 y -0.00000 4.57895 -0.00000 z 0.00000 -0.00000 4.88248 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.06638 -0.00000 -0.00000 y -0.00000 2.06638 0.00000 z -0.00000 0.00000 2.08760 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.13985 2 = 2.13985 3 = 2.20963 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.43749 2 = 1.43749 3 = 1.44485 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) : -0.00 0.00 0.00 143.09 143.11 213.16 268.93 270.68 340.71 351.05 396.36 399.53 437.37 454.37 472.24 528.22 715.54 716.68 816.59 818.96 836.49 898.16 900.20 906.68 1016.56 1021.78 1115.84 -------------------------------------------------------------------------------- Frequency dependent properties : Damping factor = 10.000000 cm-1 ------------------------------------------------------------------------------- Omega Dielectric tensor (real/imaginary) Reflectivity (cm-1) 11 12 22 13 23 33 ------------------------------------------------------------------------------- 50.00 4.6055 -0.0000 4.6055 0.0000 -0.0000 4.9165 0.1432 0.0054 -0.0000 0.0054 0.0000 -0.0000 0.0069 100.00 4.6910 -0.0000 4.6910 0.0000 -0.0000 5.0264 0.1468 0.0121 -0.0000 0.0121 0.0000 -0.0000 0.0155 150.00 4.8460 -0.0000 4.8460 0.0000 -0.0000 5.2418 0.1537 0.0266 -0.0000 0.0266 0.0000 -0.0000 0.0288 200.00 5.1571 -0.0000 5.1571 0.0000 -0.0000 5.6433 0.1661 0.0434 -0.0000 0.0434 0.0000 -0.0000 0.0553 250.00 6.0524 -0.0000 6.0524 0.0000 -0.0000 6.4995 0.1906 0.2470 -0.0000 0.2470 0.0000 -0.0000 0.1337 300.00 5.4846 -0.0000 5.4846 -0.0000 0.0000 9.5649 0.2624 0.1705 -0.0000 0.1705 0.0000 -0.0000 0.7513 350.00 7.3524 -0.0000 7.3524 0.0000 -0.0000 -3.8648 0.6264 0.2848 0.0000 0.2848 -0.0000 0.0000 2.7294 400.00 6.1613 -0.0000 6.1613 -0.0000 0.0000 3.4098 0.0894 6.6439 -0.0000 6.6439 0.0000 -0.0000 0.2936 450.00 -14.7006 -0.0000 -14.7006 0.0000 -0.0000 6.6538 0.1956 7.0300 0.0000 7.0300 -0.0000 0.0000 0.5124 500.00 -0.6872 0.0000 -0.6872 -0.0000 0.0000 -14.3529 0.6955 0.3598 -0.0000 0.3598 0.0000 -0.0000 29.7370 550.00 1.4113 -0.0000 1.4113 -0.0000 0.0000 -0.3686 0.4541 0.1292 -0.0000 0.1292 0.0000 -0.0000 0.3871 600.00 2.4055 -0.0000 2.4055 0.0000 -0.0000 1.7839 0.0212 0.0810 -0.0000 0.0810 0.0000 -0.0000 0.1311 650.00 3.1614 -0.0000 3.1614 0.0000 -0.0000 2.8343 0.0650 0.0754 -0.0000 0.0754 -0.0000 0.0000 0.0914 700.00 4.0697 -0.0000 4.0697 -0.0000 0.0000 3.7656 0.1024 0.1430 -0.0000 0.1430 -0.0000 0.0000 0.1024 750.00 5.0568 -0.0000 5.0568 0.0000 -0.0000 5.1002 0.1493 0.1865 -0.0000 0.1865 0.0000 -0.0000 0.1876 800.00 9.3551 -0.0000 9.3551 0.0000 -0.0000 9.3954 0.2606 1.4081 -0.0000 1.4081 0.0000 -0.0000 1.2239 850.00 6.8008 0.0000 6.8008 0.0000 -0.0000 3.5782 0.1074 1.0352 -0.0000 1.0352 -0.0000 0.0000 1.1208 900.00 3.7570 0.0000 3.7570 0.0000 -0.0000 25.8793 0.4757 71.8596 -0.0000 71.8596 0.0000 -0.0000 11.4608 950.00 -5.6707 -0.0000 -5.6707 -0.0000 0.0000 -7.5931 0.9084 0.7491 0.0000 0.7491 0.0000 -0.0000 1.1517 1000.00 -1.7180 0.0000 -1.7180 -0.0000 0.0000 -2.4938 0.9180 0.2656 0.0000 0.2656 -0.0000 0.0000 0.2368 1050.00 -0.9587 -0.0000 -0.9587 0.0000 -0.0000 -0.9489 0.8983 0.1327 0.0000 0.1327 -0.0000 0.0000 0.1022 1100.00 -0.1253 -0.0000 -0.1253 0.0000 -0.0000 -0.1845 0.8002 0.0576 0.0000 0.0576 -0.0000 0.0000 0.0575 1150.00 0.3291 0.0000 0.3291 0.0000 -0.0000 0.2774 0.0960 0.0361 0.0000 0.0361 -0.0000 0.0000 0.0372 1200.00 0.6303 0.0000 0.6303 0.0000 -0.0000 0.5886 0.0174 0.0252 0.0000 0.0252 -0.0000 0.0000 0.0261 1250.00 0.8468 0.0000 0.8468 0.0000 -0.0000 0.8134 0.0027 0.0186 0.0000 0.0186 -0.0000 0.0000 0.0194 1300.00 1.0104 0.0000 1.0104 0.0000 -0.0000 0.9837 0.0000 0.0144 -0.0000 0.0144 -0.0000 0.0000 0.0150 1350.00 1.1386 0.0000 1.1386 0.0000 -0.0000 1.1173 0.0008 0.0114 -0.0000 0.0114 -0.0000 0.0000 0.0119 1400.00 1.2418 0.0000 1.2418 0.0000 -0.0000 1.2249 0.0026 0.0093 -0.0000 0.0093 -0.0000 0.0000 0.0097 1450.00 1.3266 0.0000 1.3266 0.0000 -0.0000 1.3134 0.0046 0.0077 -0.0000 0.0077 -0.0000 0.0000 0.0081 1500.00 1.3975 0.0000 1.3975 0.0000 -0.0000 1.3874 0.0067 0.0065 -0.0000 0.0065 -0.0000 0.0000 0.0068 1550.00 1.4576 0.0000 1.4576 0.0000 -0.0000 1.4502 0.0086 0.0056 -0.0000 0.0056 -0.0000 0.0000 0.0058 1600.00 1.5092 0.0000 1.5092 0.0000 -0.0000 1.5040 0.0103 0.0048 -0.0000 0.0048 -0.0000 0.0000 0.0050 1650.00 1.5539 0.0000 1.5539 -0.0000 0.0000 1.5508 0.0119 0.0042 -0.0000 0.0042 -0.0000 0.0000 0.0044 1700.00 1.5929 0.0000 1.5929 -0.0000 0.0000 1.5916 0.0134 0.0037 -0.0000 0.0037 -0.0000 0.0000 0.0038 1750.00 1.6274 0.0000 1.6274 -0.0000 0.0000 1.6276 0.0147 0.0032 -0.0000 0.0032 -0.0000 0.0000 0.0034 1800.00 1.6579 0.0000 1.6579 -0.0000 0.0000 1.6595 0.0159 0.0029 -0.0000 0.0029 -0.0000 0.0000 0.0030 1850.00 1.6851 0.0000 1.6851 -0.0000 0.0000 1.6880 0.0169 0.0026 -0.0000 0.0026 -0.0000 0.0000 0.0027 1900.00 1.7095 0.0000 1.7095 -0.0000 0.0000 1.7135 0.0179 0.0023 -0.0000 0.0023 -0.0000 0.0000 0.0024 1950.00 1.7315 0.0000 1.7315 -0.0000 0.0000 1.7365 0.0188 0.0021 -0.0000 0.0021 -0.0000 0.0000 0.0022 2000.00 1.7514 0.0000 1.7514 -0.0000 0.0000 1.7574 0.0196 0.0019 -0.0000 0.0019 -0.0000 0.0000 0.0020 2050.00 1.7695 0.0000 1.7695 -0.0000 0.0000 1.7763 0.0203 0.0017 -0.0000 0.0017 -0.0000 0.0000 0.0018 2100.00 1.7859 -0.0000 1.7859 -0.0000 0.0000 1.7935 0.0210 0.0016 -0.0000 0.0016 -0.0000 0.0000 0.0016 2150.00 1.8010 -0.0000 1.8010 -0.0000 0.0000 1.8093 0.0217 0.0014 -0.0000 0.0014 -0.0000 0.0000 0.0015 2200.00 1.8149 -0.0000 1.8149 -0.0000 0.0000 1.8238 0.0222 0.0013 -0.0000 0.0013 0.0000 -0.0000 0.0014 2250.00 1.8276 -0.0000 1.8276 -0.0000 0.0000 1.8372 0.0228 0.0012 -0.0000 0.0012 0.0000 -0.0000 0.0013 2300.00 1.8393 -0.0000 1.8393 -0.0000 0.0000 1.8495 0.0233 0.0011 -0.0000 0.0011 0.0000 -0.0000 0.0012 2350.00 1.8502 -0.0000 1.8502 -0.0000 0.0000 1.8609 0.0237 0.0010 -0.0000 0.0010 0.0000 -0.0000 0.0011 2400.00 1.8603 -0.0000 1.8603 -0.0000 0.0000 1.8714 0.0242 0.0010 -0.0000 0.0010 0.0000 -0.0000 0.0010 2450.00 1.8696 -0.0000 1.8696 -0.0000 0.0000 1.8812 0.0245 0.0009 -0.0000 0.0009 0.0000 -0.0000 0.0009 2500.00 1.8784 -0.0000 1.8784 -0.0000 0.0000 1.8904 0.0249 0.0008 -0.0000 0.0008 0.0000 -0.0000 0.0009 2550.00 1.8865 -0.0000 1.8865 -0.0000 0.0000 1.8989 0.0253 0.0008 -0.0000 0.0008 0.0000 -0.0000 0.0008 2600.00 1.8941 -0.0000 1.8941 -0.0000 0.0000 1.9068 0.0256 0.0007 -0.0000 0.0007 0.0000 -0.0000 0.0008 2650.00 1.9012 -0.0000 1.9012 -0.0000 0.0000 1.9143 0.0259 0.0007 -0.0000 0.0007 0.0000 -0.0000 0.0007 2700.00 1.9078 -0.0000 1.9078 -0.0000 0.0000 1.9213 0.0262 0.0006 -0.0000 0.0006 0.0000 -0.0000 0.0007 2750.00 1.9141 -0.0000 1.9141 -0.0000 0.0000 1.9278 0.0265 0.0006 -0.0000 0.0006 0.0000 -0.0000 0.0006 2800.00 1.9200 -0.0000 1.9200 -0.0000 0.0000 1.9340 0.0267 0.0006 -0.0000 0.0006 0.0000 -0.0000 0.0006 2850.00 1.9255 -0.0000 1.9255 -0.0000 0.0000 1.9398 0.0269 0.0005 -0.0000 0.0005 0.0000 -0.0000 0.0006 2900.00 1.9307 -0.0000 1.9307 -0.0000 0.0000 1.9453 0.0272 0.0005 -0.0000 0.0005 0.0000 -0.0000 0.0005 2950.00 1.9357 -0.0000 1.9357 -0.0000 0.0000 1.9504 0.0274 0.0005 -0.0000 0.0005 0.0000 -0.0000 0.0005 3000.00 1.9403 -0.0000 1.9403 -0.0000 0.0000 1.9553 0.0276 0.0005 -0.0000 0.0005 0.0000 -0.0000 0.0005 3050.00 1.9447 -0.0000 1.9447 -0.0000 0.0000 1.9599 0.0278 0.0004 -0.0000 0.0004 0.0000 -0.0000 0.0004 3100.00 1.9489 -0.0000 1.9489 -0.0000 0.0000 1.9643 0.0280 0.0004 -0.0000 0.0004 0.0000 -0.0000 0.0004 3150.00 1.9529 -0.0000 1.9529 -0.0000 0.0000 1.9685 0.0281 0.0004 -0.0000 0.0004 0.0000 -0.0000 0.0004 3200.00 1.9566 -0.0000 1.9566 -0.0000 0.0000 1.9724 0.0283 0.0004 -0.0000 0.0004 0.0000 -0.0000 0.0004 3250.00 1.9602 -0.0000 1.9602 -0.0000 0.0000 1.9762 0.0284 0.0003 -0.0000 0.0003 0.0000 -0.0000 0.0004 3300.00 1.9636 -0.0000 1.9636 -0.0000 0.0000 1.9797 0.0286 0.0003 -0.0000 0.0003 0.0000 -0.0000 0.0003 3350.00 1.9668 -0.0000 1.9668 -0.0000 0.0000 1.9831 0.0287 0.0003 -0.0000 0.0003 0.0000 -0.0000 0.0003 3400.00 1.9699 -0.0000 1.9699 -0.0000 0.0000 1.9863 0.0289 0.0003 -0.0000 0.0003 0.0000 -0.0000 0.0003 3450.00 1.9728 -0.0000 1.9728 -0.0000 0.0000 1.9894 0.0290 0.0003 -0.0000 0.0003 0.0000 -0.0000 0.0003 3500.00 1.9756 -0.0000 1.9756 -0.0000 0.0000 1.9924 0.0291 0.0003 -0.0000 0.0003 0.0000 -0.0000 0.0003 3550.00 1.9783 -0.0000 1.9783 -0.0000 0.0000 1.9952 0.0292 0.0003 -0.0000 0.0003 0.0000 -0.0000 0.0003 3600.00 1.9809 -0.0000 1.9809 -0.0000 0.0000 1.9979 0.0293 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0003 3650.00 1.9833 -0.0000 1.9833 -0.0000 0.0000 2.0004 0.0295 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0003 3700.00 1.9857 -0.0000 1.9857 -0.0000 0.0000 2.0029 0.0296 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 3750.00 1.9879 -0.0000 1.9879 -0.0000 0.0000 2.0052 0.0297 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 3800.00 1.9901 -0.0000 1.9901 -0.0000 0.0000 2.0075 0.0297 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 3850.00 1.9921 -0.0000 1.9921 -0.0000 0.0000 2.0096 0.0298 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 3900.00 1.9941 -0.0000 1.9941 -0.0000 0.0000 2.0117 0.0299 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 3950.00 1.9960 -0.0000 1.9960 -0.0000 0.0000 2.0137 0.0300 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 4000.00 1.9978 -0.0000 1.9978 -0.0000 0.0000 2.0156 0.0301 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 4050.00 1.9996 -0.0000 1.9996 -0.0000 0.0000 2.0175 0.0302 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 4100.00 2.0012 -0.0000 2.0012 -0.0000 0.0000 2.0192 0.0302 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 4150.00 2.0029 -0.0000 2.0029 -0.0000 0.0000 2.0209 0.0303 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 4200.00 2.0044 -0.0000 2.0044 -0.0000 0.0000 2.0226 0.0304 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0002 4250.00 2.0059 -0.0000 2.0059 -0.0000 0.0000 2.0241 0.0304 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0002 4300.00 2.0074 -0.0000 2.0074 -0.0000 0.0000 2.0257 0.0305 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4350.00 2.0088 -0.0000 2.0088 -0.0000 0.0000 2.0271 0.0306 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4400.00 2.0101 -0.0000 2.0101 -0.0000 0.0000 2.0285 0.0306 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4450.00 2.0114 -0.0000 2.0114 -0.0000 0.0000 2.0299 0.0307 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4500.00 2.0127 -0.0000 2.0127 -0.0000 0.0000 2.0312 0.0307 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4550.00 2.0139 -0.0000 2.0139 -0.0000 0.0000 2.0325 0.0308 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4600.00 2.0151 -0.0000 2.0151 -0.0000 0.0000 2.0337 0.0308 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4650.00 2.0162 -0.0000 2.0162 -0.0000 0.0000 2.0349 0.0309 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4700.00 2.0173 -0.0000 2.0173 -0.0000 0.0000 2.0361 0.0309 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4750.00 2.0183 -0.0000 2.0183 -0.0000 0.0000 2.0372 0.0310 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4800.00 2.0194 -0.0000 2.0194 -0.0000 0.0000 2.0382 0.0310 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4850.00 2.0204 -0.0000 2.0204 -0.0000 0.0000 2.0393 0.0311 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4900.00 2.0213 -0.0000 2.0213 -0.0000 0.0000 2.0403 0.0311 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 4950.00 2.0222 -0.0000 2.0222 -0.0000 0.0000 2.0413 0.0312 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 5000.00 2.0231 -0.0000 2.0231 -0.0000 0.0000 2.0422 0.0312 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0001 ------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.879196 eV -------------------------------------------------------------------------------- Time to end of optimisation = 0.1303 seconds Peak dynamic memory used = 0.57 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0018 Calculation of reciprocal space energy using symmetry 0.0015 Calculation of real space energy and derivatives 0.0077 Calculation of real space energy using symmetry 0.0438 Calculation of three-body energy and derivatives 0.0006 Calculation of phonons 0.0617 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0002 Symmetry generation of equivalent positions 0.0010 -------------------------------------------------------------------------------- Total CPU time 0.1303 -------------------------------------------------------------------------------- Dump file written as example36.grs Job Finished at 15:30.01 21st December 2016 ******************************************* gulp < ./example37.gin | tee ./example37.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * distance - calculate distances * ******************************************************************************** Job Started at 15:30.01 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = SiH4 Number of irreducible atoms/shells = 5 Total number atoms/shells = 5 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.0000 0.0000 0.0000 0.00000 1.000000 2 H c 1.0000 * 1.0000 * 1.0000 * 0.00000 1.000000 3 H c -1.0000 * -1.0000 * 1.0000 * 0.00000 1.000000 4 H c 1.0000 * -1.0000 * -1.0000 * 0.00000 1.000000 5 H c -1.0000 * 1.0000 * -1.0000 * 0.00000 1.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core H core 4 1.7321 -------------------------------------------------------------------------------- 2 H core Si core 1 1.7321 -------------------------------------------------------------------------------- 3 H core Si core 1 1.7321 -------------------------------------------------------------------------------- 4 H core Si core 1 1.7321 -------------------------------------------------------------------------------- 5 H core Si core 1 1.7321 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 H Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Brenner 1990 and Dyson-Smith 1996 potential to be used ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Brenner potentials = -8.73851674 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -8.73851674 eV -------------------------------------------------------------------------------- Total lattice energy = -843.1333 kJ/mol -------------------------------------------------------------------------------- Number of variables = 12 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Start of cluster optimisation : Cycle: 0 Energy: -8.738517 Gnorm: 0.961913 CPU: 0.015 ** Hessian calculated ** Cycle: 1 Energy: -10.997324 Gnorm: 0.161128 CPU: 0.015 Cycle: 2 Energy: -11.147065 Gnorm: 0.000182 CPU: 0.016 **** Optimisation achieved **** Final energy = -11.14706532 eV Final Gnorm = 0.00003625 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Brenner potentials = -11.14706532 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -11.14706532 eV -------------------------------------------------------------------------------- Total lattice energy = -1075.5214 kJ/mol -------------------------------------------------------------------------------- Final cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 H c 0.853356 0.853356 0.853356 0.000000 3 H c -0.853356 -0.853356 0.853356 0.000000 4 H c 0.853356 -0.853356 -0.853356 0.000000 5 H c -0.853356 0.853356 -0.853356 0.000000 -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 H c 0.000126 0.000126 0.000126 0.000000 3 H c -0.000126 -0.000126 0.000126 0.000000 4 H c 0.000126 -0.000126 -0.000126 0.000000 5 H c -0.000126 0.000126 -0.000126 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000126 0.000126 0.000126 0.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core H core 4 1.4781 -------------------------------------------------------------------------------- 2 H core Si core 1 1.4781 -------------------------------------------------------------------------------- 3 H core Si core 1 1.4781 -------------------------------------------------------------------------------- 4 H core Si core 1 1.4781 -------------------------------------------------------------------------------- 5 H core Si core 1 1.4781 -------------------------------------------------------------------------------- Moment of inertia tensor (10^-46 x kgm^2): ------------------------------------------------------------------------------- x y z Principal axis system ------------------------------------------------------------------------------- x 0.98 -0.00 -0.00 0.977076 y -0.00 0.98 -0.00 0.977076 z -0.00 -0.00 0.98 0.977076 ------------------------------------------------------------------------------- Centre of mass (Ang) = 0.000000 0.000000 -0.000000 ------------------------------------------------------------------------------- Vibrational Frequency Calculation : -------------------------------------------------------------------------------- Frequencies (cm-1) : -0.00 -0.00 0.00 6.29 6.29 6.29 370.59 370.59 480.45 480.45 480.45 2069.80 2233.09 2233.09 2233.09 -------------------------------------------------------------------------------- Vibrational properties (for cluster): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.678918 eV -------------------------------------------------------------------------------- Time to end of optimisation = 0.0292 seconds Peak dynamic memory used = 0.48 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of Brenner energy and derivatives 0.0210 Calculation of phonons 0.0010 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0001 Disk read/write operations to scratch files 0.0003 -------------------------------------------------------------------------------- Total CPU time 0.0293 -------------------------------------------------------------------------------- Job Finished at 15:30.01 21st December 2016 ******************************************* gulp < ./example38.gin | tee ./example38.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * ******************************************************************************** Job Started at 15:30.01 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al12O18 Number of irreducible atoms/shells = 30 Total number atoms/shells = 30 Dimensionality = 2 : Surface Surface Cartesian vectors (Angstroms) : 4.900000 0.000000 0.000000 -2.450000 4.243524 0.000000 Surface cell parameters (Angstroms/Degrees): a = 4.9000 alpha = 120.0000 b = 4.9000 Initial surface area = 20.793270 Angs**2 Initial surface dipole = -0.000004 e.Angs Electric field applied = 2.500000 eV/Ang.e Electric field direction = 0.000000 a 0.000000 b 1.000000 z Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 * 0.000000 * 14.0879 * 3.00000 1.000000 2 O c 0.293691 * 0.986707 * 12.6689 * -2.00000 1.000000 3 O c 0.013294 * 0.306984 * 12.6689 * -2.00000 1.000000 4 O c 0.693012 * 0.706307 * 12.6689 * -2.00000 1.000000 5 O c 0.037101 * 0.668916 * 14.8712 * -2.00000 1.000000 6 O c 0.331084 * 0.368184 * 14.8712 * -2.00000 1.000000 7 O c 0.631815 * 0.962899 * 14.8712 * -2.00000 1.000000 8 Al c 0.999997 * 0.999999 * 11.4131 * 3.00000 1.000000 9 Al c 0.666667 * 0.333333 * 11.6897 * 3.00000 1.000000 10 Al c 0.333333 * 0.666667 * 13.5241 * 3.00000 1.000000 11 Al c 0.666667 * 0.333333 * 15.6219 * 3.00000 1.000000 12 Al c 0.333333 0.666667 16.2675 3.00000 1.000000 13 O c 0.339293 * 0.333113 * 10.6674 * -2.00000 1.000000 14 O c 0.666874 * 0.006180 * 10.6675 * -2.00000 1.000000 15 O c 0.993808 * 0.660688 * 10.6675 * -2.00000 1.000000 16 O c 0.962900 * 0.331084 * 17.0181 * -2.00000 1.000000 17 O c 0.668917 * 0.631815 * 17.0181 * -2.00000 1.000000 18 O c 0.368186 * 0.037101 * 17.0181 * -2.00000 1.000000 19 Al c 0.666667 * 0.333333 * 21.4798 * 3.00000 1.000000 20 Al c 0.333333 * 0.666667 * 10.4096 * 3.00000 1.000000 21 Al c 0.000001 * 0.999999 * 17.8015 * 3.00000 1.000000 22 Al c 0.666667 * 0.333333 * 18.3653 * 3.00000 1.000000 23 O c 0.660708 * 0.666886 * 21.2219 * -2.00000 1.000000 24 O c 0.333127 * 0.993820 * 21.2219 * -2.00000 1.000000 25 O c 0.006193 * 0.339312 * 21.2218 * -2.00000 1.000000 26 O c 0.706309 * 0.013292 * 19.2205 * -2.00000 1.000000 27 O c 0.986707 * 0.693016 * 19.2205 * -2.00000 1.000000 28 O c 0.306988 * 0.293692 * 19.2205 * -2.00000 1.000000 29 Al c 0.000004 * 0.000000 * 20.4763 * 3.00000 1.000000 30 Al c 0.333333 * 0.666667 * 20.1997 * 3.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 3.000000 1.350 0.000 2.050 O Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Al c Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O c O c Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 177.37585811 eV Monopole - monopole (real) = -552.90191229 eV Monopole - monopole (recip)= -567.97575232 eV Monopole - monopole (total)= -1120.87766461 eV -------------------------------------------------------------------------------- Total lattice energy = -943.50180650 eV -------------------------------------------------------------------------------- Total lattice energy = -91033.5016 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 87 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of surface optimisation : Cycle: 0 Energy: -943.501806 Gnorm: 0.376098 CPU: 0.020 ** Hessian calculated ** Cycle: 1 Energy: -948.291907 Gnorm: 0.056596 CPU: 0.040 Cycle: 2 Energy: -948.358308 Gnorm: 0.019658 CPU: 0.058 Cycle: 3 Energy: -948.377979 Gnorm: 0.005598 CPU: 0.072 Cycle: 4 Energy: -948.382257 Gnorm: 0.005744 CPU: 0.085 Cycle: 5 Energy: -948.382721 Gnorm: 0.001406 CPU: 0.099 Cycle: 6 Energy: -948.382769 Gnorm: 0.000576 CPU: 0.112 **** Optimisation achieved **** Final energy = -948.38277781 eV Final Gnorm = 0.00037049 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 178.02822633 eV Monopole - monopole (real) = -553.08887842 eV Monopole - monopole (recip)= -563.45258860 eV Monopole - monopole (total)= -1116.54146702 eV Electric_field*distance = -9.86953712 eV -------------------------------------------------------------------------------- Total lattice energy = -948.38277781 eV -------------------------------------------------------------------------------- Total lattice energy = -91504.4407 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Al c 0.999979 0.000029 14.030364 0.000000 2 O c 0.292479 0.967538 12.481212 0.000000 3 O c 0.032191 0.324673 12.481980 0.000000 4 O c 0.674815 0.707157 12.480539 0.000000 5 O c 0.035206 0.671168 14.745164 0.000000 6 O c 0.328793 0.364076 14.745453 0.000000 7 O c 0.635871 0.964683 14.745309 0.000000 8 Al c 0.999842 0.999839 11.275144 0.000000 9 Al c 0.666488 0.333193 11.522979 0.000000 10 Al c 0.333248 0.666587 13.502491 0.000000 11 Al c 0.666651 0.333330 15.592778 0.000000 12 Al c 0.333333 0.666667 16.267455 0.000000 13 O c 0.341205 0.329776 10.579318 0.000000 14 O c 0.669926 0.011334 10.579449 0.000000 15 O c 0.988427 0.658441 10.579653 0.000000 16 O c 0.964386 0.333687 16.908174 0.000000 17 O c 0.666297 0.630710 16.908338 0.000000 18 O c 0.369268 0.035573 16.908232 0.000000 19 Al c 0.666635 0.333298 21.618467 0.000000 20 Al c 0.333226 0.666537 10.699089 0.000000 21 Al c 0.999993 0.000008 17.765651 0.000000 22 Al c 0.666645 0.333317 18.367781 0.000000 23 O c 0.660630 0.661232 21.145399 0.000000 24 O c 0.338686 0.999373 21.145445 0.000000 25 O c 0.000561 0.339275 21.145496 0.000000 26 O c 0.708351 0.008666 19.098823 0.000000 27 O c 0.991267 0.699621 19.099011 0.000000 28 O c 0.300244 0.291553 19.098651 0.000000 29 Al c 0.999957 0.999958 20.421394 0.000000 30 Al c 0.333285 0.666630 20.169440 0.000000 -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a b z Radius Label (eV) (eV) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Al c -0.002565 -0.004898 -0.001276 0.000000 2 O c -0.003973 0.004793 -0.000268 0.000000 3 O c -0.000026 0.003320 -0.001551 0.000000 4 O c 0.009928 -0.001698 0.001100 0.000000 5 O c 0.006254 -0.000958 0.002538 0.000000 6 O c -0.004749 0.004353 0.002340 0.000000 7 O c -0.000286 -0.004011 0.002996 0.000000 8 Al c -0.000945 -0.001429 0.000741 0.000000 9 Al c 0.000889 0.000508 -0.000247 0.000000 10 Al c 0.000696 -0.000344 -0.002819 0.000000 11 Al c 0.001660 -0.001607 -0.005413 0.000000 12 Al c 0.000000 0.000000 0.000000 0.000000 13 O c 0.002794 0.002827 -0.000223 0.000000 14 O c -0.005962 0.000794 -0.000373 0.000000 15 O c 0.005955 -0.006193 -0.000719 0.000000 16 O c 0.006979 -0.002348 0.002515 0.000000 17 O c -0.005770 0.008808 0.002565 0.000000 18 O c -0.002446 -0.007212 0.002296 0.000000 19 Al c 0.003034 -0.001202 -0.001165 0.000000 20 Al c -0.007327 0.003490 0.002029 0.000000 21 Al c 0.000913 0.005826 0.000687 0.000000 22 Al c 0.000648 0.001043 -0.000236 0.000000 23 O c 0.002723 -0.004370 0.000318 0.000000 24 O c 0.001672 0.003835 0.000484 0.000000 25 O c -0.005353 0.001287 0.000661 0.000000 26 O c 0.003154 -0.004158 -0.000347 0.000000 27 O c -0.000071 -0.001996 0.000067 0.000000 28 O c -0.008924 0.000685 -0.001228 0.000000 29 Al c 0.000451 0.000777 0.000892 0.000000 30 Al c 0.002089 -0.002163 -0.000433 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.009928 0.008808 0.005413 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.1278 seconds Peak dynamic memory used = 0.71 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0176 Calculation of real space energy and derivatives 0.0982 Calculation of matrix inversion 0.0011 -------------------------------------------------------------------------------- Total CPU time 0.1278 -------------------------------------------------------------------------------- Dump file written as example38.grs Job Finished at 15:30.01 21st December 2016 ******************************************* gulp < ./example39.gin | tee ./example39.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * prt_eam - print atomic densities and energies in EAM * ******************************************************************************** Job Started at 15:30.02 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Au Number of irreducible atoms/shells = 1 Total number atoms/shells = 1 Dimensionality = 3 : Bulk Symmetry : Crystal family : Cubic Crystal class (Groth - 1921) : Cubic Hexakisoctahedral Space group (centrosymmetric) : F M 3 M Patterson group : F m -3 m Cartesian lattice vectors (Angstroms) : 0.000000 2.035000 2.035000 2.035000 0.000000 2.035000 2.035000 2.035000 0.000000 Primitive cell parameters : Full cell parameters : a = 2.8779 alpha = 60.0000 a = 4.0700 alpha = 90.0000 b = 2.8779 beta = 60.0000 b = 4.0700 beta = 90.0000 c = 2.8779 gamma = 60.0000 c = 4.0700 gamma = 90.0000 Initial volumes (Angstroms**3): Primitive cell = 16.854786 Full cell = 67.419143 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Au c 0.000000 0.000000 0.000000 0.00000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 Strain 1 Strain 3 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Au Core 79 196.97 0.000000 1.500 0.000 1.850 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Au c Au c Many-body 0.00 0.00 0.00 0.00 0.000 3.900 Au c Au c SRGlue 2.878207 0.000 3.700 -0.12115 -0.83333 0.76192 0.00000 -0.08000 -0.91289 2.15842 -1.09601 -0.83333 0.76192 0.00000 -0.08000 -------------------------------------------------------------------------------- Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional Form A B C n -------------------------------------------------------------------------------- Au c Glue 2.878 3.500 3.900 -1.333333 0.750000 -0.680000 1.000000 -1.527241 0.750000 -0.680000 1.000000 6.132972 5.578189 0.000000 0.000000 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Au c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Glue -------------------------------------------------------------------------------- Atom rho1 rho2 -------------------------------------------------------------------------------- Au c 9.358158 12.000000 -0.00030905 -0.00755883 -0.03902328 0.34200000 2.79338862 0.00030444 -0.00434170 -0.08618227 0.00000000 3.30000000 -0.00432598 -0.08618227 0.00000000 3.30000000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** -------------------------------------------------------------------------------- EAM : Atom No. Density Atom energy (eV) -------------------------------------------------------------------------------- 1 12.0023087095 -3.299999540583 -------------------------------------------------------------------------------- Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -0.47999963 eV Many-body potentials = -3.29999954 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -3.77999917 eV Non-primitive unit cell = -15.11999670 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -364.7121 kJ/(mole unit cells) Non-primitive unit cell = -1458.8486 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 1 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : -------------------------------------------------------------------------------- EAM : Atom No. Density Atom energy (eV) -------------------------------------------------------------------------------- 1 12.0023087095 -3.299999540583 -------------------------------------------------------------------------------- Cycle: 0 Energy: -3.779999 Gnorm: 0.016799 CPU: 0.016 ** Hessian calculated ** -------------------------------------------------------------------------------- EAM : Atom No. Density Atom energy (eV) -------------------------------------------------------------------------------- 1 12.0017318156 -3.299999741501 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- EAM : Atom No. Density Atom energy (eV) -------------------------------------------------------------------------------- 1 12.0011550116 -3.299999885022 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- EAM : Atom No. Density Atom energy (eV) -------------------------------------------------------------------------------- 1 12.0000010297 -3.300000000000 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- EAM : Atom No. Density Atom energy (eV) -------------------------------------------------------------------------------- 1 12.0000010297 -3.300000000000 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- EAM : Atom No. Density Atom energy (eV) -------------------------------------------------------------------------------- 1 12.0000010297 -3.300000000000 -------------------------------------------------------------------------------- **** Optimisation achieved **** Final energy = -3.78000000 eV Final Gnorm = 0.00000749 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -0.48000000 eV Many-body potentials = -3.30000000 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -3.78000000 eV Non-primitive unit cell = -15.12000000 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -364.7122 kJ/(mole unit cells) Non-primitive unit cell = -1458.8489 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Au c 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 0.000000 2.035200 2.035200 2.035200 0.000000 2.035200 2.035200 2.035200 0.000000 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 2.878207 Angstrom dE/de1(xx) -0.000007 eV/strain b 2.878207 Angstrom dE/de2(yy) 0.000000 eV/strain c 2.878207 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 60.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 60.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 60.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 16.859753 Angs**3 Density of cell = 19.400140 g/cm**3 Non-primitive lattice parameters : a = 4.070400 b = 4.070400 c = 4.070400 alpha= 90.000000 beta= 90.000000 gamma= 90.000000 Non-primitive cell volume = 67.439014 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Au c 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- EAM : Atom No. Density Atom energy (eV) -------------------------------------------------------------------------------- 1 12.0000010297 -3.300000000000 -------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 220.3541 160.3724 160.3724 -0.0000 -0.0000 -0.0000 2 160.3724 220.3541 160.3724 0.0000 0.0000 -0.0000 3 160.3724 160.3724 220.3541 0.0000 -0.0000 0.0000 4 -0.0000 0.0000 0.0000 59.9817 -0.0000 -0.0000 5 -0.0000 0.0000 -0.0000 -0.0000 59.9817 0.0000 6 -0.0000 -0.0000 0.0000 -0.0000 0.0000 59.9817 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.011731 -0.004941 -0.004941 0.000000 0.000000 0.000000 2 -0.004941 0.011731 -0.004941 -0.000000 -0.000000 0.000000 3 -0.004941 -0.004941 0.011731 -0.000000 0.000000 -0.000000 4 0.000000 -0.000000 -0.000000 0.016672 0.000000 0.000000 5 0.000000 -0.000000 0.000000 0.000000 0.016672 -0.000000 6 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.016672 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 180.36630 180.36630 180.36630 Shear Modulus (GPa) = 42.84406 47.98535 45.41471 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 1.48608 1.57272 1.53002 Velocity P-wave (km/s) = 3.49882 3.54896 3.52398 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00554427 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 85.24760 85.24760 85.24760 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.42123 0.42123 Poissons Ratio (y) = 0.42123 0.42123 Poissons Ratio (z) = 0.42123 0.42123 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.00000 0.00000 0.00000 y 0.00000 1.00000 0.00000 z 0.00000 0.00000 1.00000 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.00000 2 = 1.00000 3 = 1.00000 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) [NB: Negative implies an imaginary mode]: 0.00 0.00 0.00 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.000000 eV -------------------------------------------------------------------------------- Time to end of optimisation = 0.0378 seconds Peak dynamic memory used = 0.49 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of many-body energy and derivatives 0.0277 Calculation of phonons 0.0059 Calculation of scattering 0.0000 Symmetry generation of equivalent positions 0.0016 -------------------------------------------------------------------------------- Total CPU time 0.0378 -------------------------------------------------------------------------------- Dump file written as example39.grs Job Finished at 15:30.02 21st December 2016 ******************************************* gulp < ./example3.gin | tee ./example3.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * potential - calculate electrostatic site potentials * * efg - calculate electrostatic electric field gradient * * eem - electronegativity equalisation method (new parameters) * * bond - calculate bond lengths * ******************************************************************************** Job Started at 15:30.02 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 2 Total number atoms/shells = 9 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914850 0.000000 0.000000 -2.457425 4.256385 0.000000 0.000000 0.000000 5.406290 Cell parameters (Angstroms/Degrees): a = 4.9148 alpha = 90.0000 b = 4.9148 beta = 90.0000 c = 5.4063 gamma = 120.0000 Initial cell volume = 113.096849 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 0.000000 0.333333 0.00000 1.000000 2 O c 0.413100 0.266100 0.213100 0.00000 1.000000 -------------------------------------------------------------------------------- Bond calculation : -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance (Angs) (Angs) -------------------------------------------------------------------------------- No bonds found for any atoms in the system -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 O Core 8 16.00 0.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Final charges from EEM : -------------------------------------------------------------------------------- Atom no. Atomic No. Charge -------------------------------------------------------------------------------- 1 14 1.6807092 2 8 -0.8403546 -------------------------------------------------------------------------------- Electronegativity = 2.825771 eV Self energy = 65.837660 eV -------------------------------------------------------------------------------- Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Monopole - monopole (real) = -38.69513225 eV Monopole - monopole (recip)= -45.21396612 eV Monopole - monopole (total)= -83.90909838 eV Self energy (EEM/QEq/SM) = 65.83765957 eV -------------------------------------------------------------------------------- Total lattice energy = -18.07143880 eV -------------------------------------------------------------------------------- Total lattice energy = -1743.6176 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final charges from EEM : -------------------------------------------------------------------------------- Atom no. Atomic No. Charge -------------------------------------------------------------------------------- 1 14 1.6807092 2 8 -0.8403546 -------------------------------------------------------------------------------- Electronegativity = 2.825771 eV Self energy = 65.837660 eV -------------------------------------------------------------------------------- Electrostatic potential at atomic positions : ------------------------------------------------------------------------------- Site Atomic Potential Derivatives (V/Angs) No. Label (V) x y z ------------------------------------------------------------------------------- 1 Si c -20.330360 0.266330 -0.000001 0.000005 2 O c 12.952852 3.462283 0.098905 -1.669205 ------------------------------------------------------------------------------- Electric Field Gradients at atomic positions : ------------------------------------------------------------------------------- Site no. EFGs (V/Angs**2) xx xy yy xz yz zz ------------------------------------------------------------------------------- 1 -1.0653 0.0000 0.9093 0.0000 0.2285 0.1560 2 -4.8286 -6.9616 4.7773 4.0760 -11.6484 0.0513 ------------------------------------------------------------------------------- EFG Tensor properties : ------------------------------------------------------------------------------- Site no. Diagonalised EFGs (V/Angs**2) eVzz/h Asymmetry xx yy zz (MHz/barn) Parameter ------------------------------------------------------------------------------- 1 0.0921 0.9732 -1.0653 2.5759 0.8272 2 -7.1262 -10.0658 17.1920 41.5697 0.1710 ------------------------------------------------------------------------------- Total time to end of lattice properties = 0.0106 s Peak dynamic memory used = 0.49 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0008 Calculation of real space energy using symmetry 0.0003 Electronegativity equalisation 0.0029 Symmetry generation of equivalent positions 0.0003 -------------------------------------------------------------------------------- Total CPU time 0.0106 -------------------------------------------------------------------------------- Job Finished at 15:30.02 21st December 2016 ******************************************* gulp < ./example40.gin | tee ./example40.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conp - constant pressure calculation * ******************************************************************************** Job Started at 15:30.02 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OH2 Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 0 : Cluster Charge on cluster = 0.800000 Initial cluster dipoles : x = 0.200000 e.Angs y = 0.320000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.0000 0.0000 0.0000 0.00000 1.000000 2 H c 1.0000 * 0.0000 * 0.0000 * 0.40000 1.000000 3 H c -0.5000 * 0.8000 * 0.0000 * 0.40000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 0.000000 0.730 0.000 1.360 H Core 1 1.01 0.400000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity General Three-body potentials : 3 Coulomb potential: -------------------------------------------------------------------------------- Atom Types Coulomb subtract Cutoffs 1 2 3 (frac) 1-2 1-3 2-3 -------------------------------------------------------------------------------- O c H c H c 0.50000 0.000 0.000 0.000 1.200 1.200 2.400 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Three-body potentials = -0.67763569 eV Monopole - monopole (real) = 1.35527138 eV -------------------------------------------------------------------------------- Total lattice energy = 0.67763569 eV -------------------------------------------------------------------------------- Total lattice energy = 65.3815 kJ/mol -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 O c 0.000000 0.000000 0.000000 0.000000 2 H c -0.351714 0.187581 0.000000 0.000000 3 H c 0.351714 -0.187581 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.351714 0.187581 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of gradients = 0.0049 seconds Peak dynamic memory used = 0.47 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Total CPU time 0.0049 -------------------------------------------------------------------------------- Dump file written as example40.grs Job Finished at 15:30.02 21st December 2016 ******************************************* gulp < ./example41.gin | tee ./example41.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conp - constant pressure calculation * * cosmic - use COSMIC solvation energy (integral charges) * * molecule - molecule option activated, Coulomb subtract within molecule * ******************************************************************************** Job Started at 15:30.02 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = CON2H4 Number of irreducible atoms/shells = 8 Total number atoms/shells = 8 Dimensionality = 0 : Cluster Charge on cluster = -0.000000 Solvated with COSMIC model : Dielectric constant = 78.400000 Solvent radius = 1.500000 Angstroms Delta solvent radius = 0.100000 Angstroms Cutoff : point to segment = 8.000000 Angstroms Smooth : point to segment = 1.000000 Angstroms Smooth : point inclusion = 0.500000 Angstroms Coulomb: Wolf sum eta = 0.050000 Angstroms-1 Coulomb: Wolf sum cutoff = 20.000000 Angstroms No. of points per sphere = 110 No. of segments per sphere = 110 For generation of SAS use = cores only Shape of atomic mesh = Octahedron Initial cluster dipoles : x = 0.000004 e.Angs y = -0.000004 e.Angs z = 0.906007 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 2.7754 0.0000 2.8879 0.38000 1.000000 2 O c 2.7754 * 0.0000 * 1.6579 * -0.38000 1.000000 3 N c 3.5755 * -0.8001 * 3.5678 * -0.83000 1.000000 4 N c 1.9754 * 0.8001 * 3.5678 * -0.83000 1.000000 5 H c 4.2100 * -1.4346 * 3.0704 * 0.41500 1.000000 6 H c 1.3408 * 1.4346 * 3.0704 * 0.41500 1.000000 7 H c 3.5628 * -0.7874 * 4.5936 * 0.41500 1.000000 8 H c 1.9880 * 0.7874 * 4.5936 * 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 2 N c 3 N c 4 H c 5 : H c 6 H c 7 H c 8 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.380000 0.870 0.000 1.530 O Core 8 16.00 -0.380000 0.730 0.000 1.360 N Core 7 14.01 -0.830000 0.750 0.000 1.480 H Core 1 1.01 0.415000 0.330 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.23 0.00 0.000 1 Bond C c N c Morse 4.21 2.00 1.32 0.00 0.000 1 Bond H c N c Morse 3.82 2.28 1.03 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 18.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 18.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 18.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 18.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 18.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 18.000 -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 Bonded N c H c C c 3.252 0.0000 0.0000 120.000 Bonded N c H c H c 2.862 0.0000 0.0000 120.000 Bonded C c N c N c 8.846 0.0000 0.0000 118.000 Bonded -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- Intramolecular Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 Bonded N c C c N c H c 0.2170E-02 - 2 0.00 Bonded -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Total charge on Solvent Accessible Surface = 0.008847 Dipole in X on Solvent Accessible Surface = -0.000003 Dipole in Y on Solvent Accessible Surface = 0.000003 Dipole in Z on Solvent Accessible Surface = -0.826278 Charges on Solvent Accessible Surface : ------------------------------------------------------------------------------- Segment x (Angs) y (Angs) z (Angs) Charge Weight ------------------------------------------------------------------------------- 1 4.84723 2.07183 2.88792 0.00447464 0.55969280 2 0.70359 -2.07182 2.88792 0.00447464 0.55969279 3 4.62851 1.85309 4.19826 0.00000003 0.00000574 4 0.92232 -1.85310 4.19826 0.00000003 0.00000574 5 5.09632 1.74068 3.29820 0.00020094 0.03275121 6 4.51609 2.32091 3.29821 0.00020094 0.03275127 7 0.45451 -1.74068 3.29821 0.00020094 0.03275129 8 1.03473 -2.32090 3.29820 0.00020094 0.03275119 9 5.09631 1.74069 2.47764 0.00209428 0.27346864 10 4.51609 2.32091 2.47764 0.00209428 0.27346874 11 1.03473 -2.32090 2.47764 0.00209428 0.27346858 12 0.45450 -1.74067 2.47764 0.00209428 0.27346874 13 4.72702 1.95162 1.65792 0.00025078 0.03543010 14 0.82379 -1.95161 1.65792 0.00025078 0.03543012 15 2.77539 0.00002 -1.10208 0.00090731 1.00000000 16 5.39377 0.87280 1.65792 0.00009333 0.01300522 17 3.64819 2.61837 1.65793 0.00009333 0.01300518 18 4.52098 1.74559 0.42361 0.00552583 1.00000000 19 3.64818 0.87281 -0.81070 0.00308109 1.00000000 20 1.90262 -2.61836 1.65792 0.00009333 0.01300523 21 4.52098 -1.74556 0.42360 0.00062760 0.19918854 22 3.64818 -0.87277 -0.81070 0.00316620 1.00000000 23 0.15704 -0.87278 1.65793 0.00009333 0.01300519 24 1.02982 1.74559 0.42363 0.00062760 0.19918741 25 1.90261 0.87281 -0.81069 0.00316620 1.00000000 26 1.02982 -1.74556 0.42361 0.00552583 1.00000000 27 1.90261 -0.87277 -0.81070 0.00308109 1.00000000 28 5.02893 0.00002 0.06443 0.00562069 1.00000000 29 2.77540 2.25355 0.06444 0.00562070 1.00000000 30 2.77540 -2.25352 0.06443 0.00562070 1.00000000 31 0.52187 0.00002 0.06444 0.00562070 1.00000000 32 4.96165 1.63970 1.27144 0.00290698 0.45384646 33 4.47406 1.01921 -0.26390 0.00395736 1.00000000 34 3.32196 0.00002 -1.04742 0.00220467 1.00000000 35 5.49326 0.00001 1.17746 0.00043101 0.07977495 36 4.47406 -1.01918 -0.26391 0.00455632 1.00000000 37 4.41509 2.18626 1.27145 0.00290698 0.45384637 38 3.79460 1.69868 -0.26389 0.00395736 1.00000000 39 2.77539 0.54658 -1.04742 0.00220467 1.00000000 40 2.77540 2.71787 1.17748 0.00043101 0.07977450 41 1.75620 1.69868 -0.26388 0.00455632 1.00000000 42 3.79460 -1.69865 -0.26391 0.00455632 1.00000000 43 2.77539 -0.54654 -1.04742 0.00220467 1.00000000 44 2.77540 -2.71785 1.17746 0.00043101 0.07977507 45 1.75620 -1.69865 -0.26390 0.00395736 1.00000000 46 1.13572 -2.18624 1.27144 0.00290698 0.45384651 47 1.07674 1.01921 -0.26388 0.00455632 1.00000000 48 2.22883 0.00002 -1.04742 0.00220467 1.00000000 49 0.05754 0.00001 1.17748 0.00043101 0.07977471 50 1.07674 -1.01918 -0.26389 0.00395736 1.00000000 51 0.58916 -1.63967 1.27145 0.00290698 0.45384642 52 5.15353 1.01921 0.69701 0.00698043 0.99346984 53 4.13433 0.00002 -0.74435 0.00351850 1.00000000 54 5.15353 -1.01918 0.69700 0.00005923 0.01696636 55 3.79460 2.37814 0.69702 0.00698043 0.99346982 56 2.77540 1.35895 -0.74434 0.00351850 1.00000000 57 1.75620 2.37814 0.69703 0.00005923 0.01696607 58 3.79460 -2.37811 0.69700 0.00005923 0.01696640 59 2.77540 -1.35891 -0.74435 0.00351850 1.00000000 60 1.75620 -2.37811 0.69701 0.00698043 0.99346985 61 0.39727 1.01921 0.69703 0.00005923 0.01696614 62 1.41647 0.00002 -0.74434 0.00351850 1.00000000 63 0.39727 -1.01919 0.69702 0.00698043 0.99346982 64 5.61194 1.23641 3.56777 0.00157228 0.42259458 65 1.53901 -2.83653 3.56777 0.00157228 0.42259464 66 5.39695 1.02140 4.85574 -0.00000800 0.06272398 67 6.30769 0.11067 3.56776 0.00007731 0.20829786 68 1.75401 -2.62154 4.85574 -0.00000800 0.06272427 69 2.66474 -3.53227 3.56776 0.00007731 0.20829829 70 1.29418 -2.51104 3.97105 0.00082158 0.21780601 71 5.28645 1.48124 3.97105 0.00082158 0.21780593 72 5.85678 0.91091 3.16448 0.00251117 0.57757372 73 1.86450 -3.08136 3.16448 0.00251117 0.57757396 74 5.85678 0.91091 3.97105 0.00266287 0.97544373 75 6.41151 -0.80006 4.06910 -0.00000051 0.00017196 76 1.86450 -3.08136 3.97105 0.00266287 0.97544387 77 3.57548 -3.63609 4.06910 -0.00000051 0.00017197 78 1.09396 -1.86358 4.57046 0.00000040 0.00016143 79 4.63899 1.68146 4.57046 0.00000040 0.00016143 80 6.05700 0.26345 2.56507 0.00006964 0.02195830 81 2.51196 -3.28158 2.56507 0.00006964 0.02195843 82 6.05701 0.26344 4.57045 -0.00042075 0.38326809 83 2.51197 -3.28159 4.57045 -0.00042075 0.38326873 84 -0.06112 -1.23640 3.56778 0.00157228 0.42259499 85 4.01182 2.83653 3.56778 0.00157228 0.42259506 86 0.15388 -1.02141 4.85576 -0.00000800 0.06272403 87 -0.75686 -0.11067 3.56779 0.00007731 0.20829853 88 3.79683 2.62153 4.85576 -0.00000800 0.06272420 89 2.88609 3.53227 3.56779 0.00007731 0.20829786 90 4.25665 2.51104 3.97106 0.00082158 0.21780614 91 0.26438 -1.48124 3.97106 0.00082158 0.21780607 92 -0.30595 -0.91091 3.16450 0.00251117 0.57757454 93 3.68632 3.08137 3.16450 0.00251117 0.57757431 94 -0.30595 -0.91091 3.97106 0.00266287 0.97544379 95 -0.86068 0.80006 4.06914 -0.00000051 0.00017197 96 3.68633 3.08136 3.97106 0.00266287 0.97544388 97 1.97535 3.63609 4.06914 -0.00000051 0.00017196 98 4.45688 1.86357 4.57046 0.00000040 0.00016143 99 0.91184 -1.68146 4.57046 0.00000040 0.00016143 100 -0.50618 -0.26344 2.56510 0.00006964 0.02195845 101 3.03886 3.28159 2.56510 0.00006964 0.02195827 102 -0.50617 -0.26345 4.57047 -0.00042075 0.38326797 103 3.03886 3.28159 4.57047 -0.00042075 0.38326827 104 5.96363 -3.18821 3.07034 -0.00077790 1.00000000 105 5.77850 -3.00308 4.17944 -0.00244225 0.65283129 106 3.42576 -3.78732 3.07035 -0.00017258 0.15593996 107 4.99425 -3.78732 3.07035 -0.00276083 0.99623328 108 6.56274 -0.65034 3.07035 -0.00017259 0.15594025 109 6.56274 -2.21883 3.07035 -0.00276083 0.99623329 110 4.99424 -2.21883 0.85217 0.00001693 0.98941705 111 5.77849 -3.00308 1.96126 -0.00210258 1.00000000 112 4.21001 -3.45951 4.50218 -0.00000001 0.00000153 113 6.23492 -1.43460 4.50218 -0.00000001 0.00000153 114 4.21000 -3.45950 1.63852 -0.00137870 0.99677861 115 6.23491 -1.43458 1.63852 -0.00137870 0.99677863 116 5.12581 -2.96093 4.79720 -0.00000774 0.00155999 117 5.68335 -3.39904 3.41761 -0.00244299 0.99761284 118 4.21001 -3.87673 3.50206 -0.00140517 0.53103111 119 5.73635 -2.35040 4.79720 -0.00000774 0.00155999 120 6.17446 -2.90793 3.41761 -0.00244299 0.99761285 121 6.65214 -1.43459 3.50206 -0.00140517 0.53103142 122 4.21000 -3.87672 2.63864 -0.00210864 0.93149299 123 5.68334 -3.39904 2.72308 -0.00174084 1.00000000 124 3.29420 -2.96092 1.34351 0.00041353 0.16830097 125 5.12580 -2.96092 1.34350 -0.00181451 1.00000000 126 6.65214 -1.43459 2.63864 -0.00210864 0.93149313 127 6.17446 -2.90793 2.72308 -0.00174084 1.00000000 128 5.73633 -0.51878 1.34351 0.00041353 0.16830124 129 5.73633 -2.35038 1.34350 -0.00181451 1.00000000 130 5.12581 -3.57146 3.93377 -0.00255134 0.72737364 131 6.34688 -2.35039 3.93377 -0.00255134 0.72737378 132 3.29420 -3.57145 2.20693 0.00008364 0.37424362 133 5.12580 -3.57145 2.20692 -0.00226504 1.00000000 134 4.21000 -2.65565 0.91179 0.00066379 0.70316969 135 6.34687 -0.51879 2.20693 0.00008364 0.37424401 136 6.34687 -2.35039 2.20692 -0.00226504 1.00000000 137 5.43106 -1.43458 0.91179 0.00066379 0.70316986 138 -0.41281 3.18822 3.07040 -0.00077790 1.00000000 139 -0.22767 3.00308 4.17948 -0.00244225 0.65283091 140 2.12506 3.78733 3.07039 -0.00017259 0.15594026 141 0.55657 3.78733 3.07039 -0.00276083 0.99623328 142 -1.01192 0.65035 3.07039 -0.00017258 0.15593981 143 -1.01192 2.21884 3.07039 -0.00276083 0.99623326 144 0.55656 2.21885 0.85221 0.00001693 0.98941737 145 -0.22768 3.00309 1.96130 -0.00210258 1.00000000 146 1.34082 3.45950 4.50222 -0.00000001 0.00000153 147 -0.68409 1.43459 4.50222 -0.00000001 0.00000153 148 1.34081 3.45951 1.63856 -0.00137870 0.99677864 149 -0.68410 1.43460 1.63856 -0.00137870 0.99677861 150 0.42502 2.96092 4.79724 -0.00000774 0.00155997 151 -0.13252 3.39905 3.41767 -0.00244299 0.99761283 152 1.34082 3.87673 3.50210 -0.00140517 0.53103127 153 -0.18551 2.35039 4.79724 -0.00000774 0.00155997 154 -0.62363 2.90793 3.41767 -0.00244299 0.99761283 155 -1.10132 1.43459 3.50210 -0.00140517 0.53103079 156 1.34082 3.87673 2.63868 -0.00210864 0.93149313 157 -0.13252 3.39905 2.72313 -0.00174084 1.00000000 158 2.25661 2.96094 1.34353 0.00041353 0.16830218 159 0.42501 2.96094 1.34354 -0.00181451 1.00000000 160 -1.10132 1.43460 2.63868 -0.00210864 0.93149292 161 -0.62364 2.90794 2.72313 -0.00174084 1.00000000 162 -0.18552 0.51880 1.34353 0.00041353 0.16830173 163 -0.18552 2.35040 1.34354 -0.00181451 1.00000000 164 0.42502 3.57146 3.93382 -0.00255134 0.72737351 165 -0.79605 2.35039 3.93382 -0.00255134 0.72737330 166 2.25661 3.57147 2.20696 0.00008364 0.37424418 167 0.42501 3.57147 2.20697 -0.00226504 1.00000000 168 1.34081 2.65567 0.91182 0.00066379 0.70317175 169 -0.79605 0.51880 2.20696 0.00008364 0.37424359 170 -0.79605 2.35040 2.20697 -0.00226504 1.00000000 171 0.11974 1.43461 0.91182 0.00066379 0.70317146 172 3.56283 -0.78741 7.07361 -0.00068145 1.00000000 173 1.99433 -2.35590 5.70270 -0.00066764 0.29802074 174 2.77858 -1.57165 6.81179 -0.00308295 1.00000000 175 5.13131 -2.35590 5.70269 -0.00111248 0.25088671 176 4.34707 -1.57165 6.81179 -0.00271596 1.00000000 177 5.13131 0.78108 5.70270 -0.00066765 0.29802118 178 4.34707 -0.00317 6.81179 -0.00308295 1.00000000 179 3.56282 -2.81232 6.02543 -0.00245597 0.65772802 180 5.58773 -0.78741 6.02543 -0.00245598 0.65772831 181 2.64702 -2.31374 6.32046 -0.00285613 0.93118618 182 3.56283 -1.27852 7.02450 -0.00185566 1.00000000 183 4.47862 -2.31374 6.32045 -0.00371483 0.91847846 184 2.03649 -1.70321 6.32047 -0.00383172 0.93898708 185 3.07171 -0.78741 7.02450 -0.00344373 1.00000000 186 5.08916 -1.70321 6.32045 -0.00371483 0.91847850 187 4.05394 -0.78741 7.02450 -0.00185566 1.00000000 188 5.08916 0.12839 6.32046 -0.00285613 0.93118634 189 3.56283 -0.29630 7.02450 -0.00344373 1.00000000 190 4.47862 0.73893 6.32047 -0.00383172 0.93898724 191 2.64702 -2.92427 5.45703 -0.00016953 0.06658322 192 3.56283 -2.00848 6.75217 -0.00292970 1.00000000 193 4.47862 -2.92427 5.45703 -0.00019295 0.04155153 194 1.42595 -1.70321 5.45704 -0.00002628 0.01171348 195 2.34176 -0.78741 6.75218 -0.00107725 0.24964572 196 5.69969 -1.70320 5.45703 -0.00019295 0.04155159 197 4.78389 -0.78741 6.75217 -0.00292970 1.00000000 198 5.69969 0.12840 5.45703 -0.00016953 0.06658344 199 3.56283 0.43366 6.75218 -0.00107725 0.24964598 200 4.47862 1.34946 5.45704 -0.00002628 0.01171356 201 1.98803 0.78739 7.07363 -0.00068145 1.00000000 202 3.55651 2.35588 5.70271 -0.00066764 0.29802084 203 2.77227 1.57163 6.81180 -0.00308295 1.00000000 204 0.41953 2.35588 5.70273 -0.00111249 0.25088730 205 1.20378 1.57163 6.81181 -0.00271596 1.00000000 206 0.41953 -0.78110 5.70272 -0.00066764 0.29802110 207 1.20378 0.00314 6.81180 -0.00308295 1.00000000 208 1.98802 2.81230 6.02546 -0.00245598 0.65772846 209 -0.03689 0.78739 6.02546 -0.00245598 0.65772864 210 2.90383 2.31372 6.32048 -0.00285613 0.93118627 211 1.98803 1.27850 7.02451 -0.00185566 1.00000000 212 1.07223 2.31372 6.32049 -0.00371483 0.91847871 213 3.51436 1.70319 6.32047 -0.00383172 0.93898707 214 2.47914 0.78739 7.02451 -0.00344373 1.00000000 215 0.46169 1.70319 6.32049 -0.00371483 0.91847873 216 1.49692 0.78739 7.02451 -0.00185566 1.00000000 217 0.46169 -0.12841 6.32048 -0.00285613 0.93118637 218 1.98803 0.29627 7.02451 -0.00344373 1.00000000 219 1.07223 -0.73895 6.32047 -0.00383172 0.93898716 220 2.90382 2.92426 5.45706 -0.00016953 0.06658338 221 1.98803 2.00845 6.75219 -0.00292970 1.00000000 222 1.07222 2.92426 5.45706 -0.00019295 0.04155177 223 4.12489 1.70319 5.45705 -0.00002628 0.01171345 224 3.20910 0.78739 6.75218 -0.00107725 0.24964499 225 -0.14885 1.70319 5.45706 -0.00019295 0.04155183 226 0.76696 0.78739 6.75219 -0.00292970 1.00000000 227 -0.14885 -0.12841 5.45706 -0.00016953 0.06658351 228 1.98803 -0.43368 6.75218 -0.00107725 0.24964525 229 1.07222 -1.34948 5.45705 -0.00002628 0.01171351 ------------------------------------------------------------------------------- Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -29.96400000 eV Three-body potentials = 0.00000000 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 0.00000000 eV Solvation energy = -0.10917016 eV -------------------------------------------------------------------------------- Total lattice energy = -30.07317016 eV -------------------------------------------------------------------------------- Total lattice energy = -2901.6012 kJ/mol -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 C c 0.000000 0.000000 0.000000 0.000000 2 O c -0.000000 0.000000 0.044754 0.000000 3 N c 0.029550 -0.029550 0.143092 0.000000 4 N c -0.029555 0.029555 0.143097 0.000000 5 H c -0.028996 0.028996 -0.060027 0.000000 6 H c 0.028996 -0.028996 -0.060027 0.000000 7 H c -0.006312 0.006312 -0.069076 0.000000 8 H c 0.006312 -0.006312 -0.069076 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.029555 0.029555 0.143097 0.000000 -------------------------------------------------------------------------------- Time to end of gradients = 0.0567 seconds Peak dynamic memory used = 2.37 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of four-body energy and derivatives 0.0009 Calculation of COSMIC solvation energy 0.0139 Calculation of COSMIC solvation derivatives 0.0352 Calculation of matrix inversion 0.0030 -------------------------------------------------------------------------------- Total CPU time 0.0567 -------------------------------------------------------------------------------- Dump file written as example41.res Job Finished at 15:30.02 21st December 2016 ******************************************* gulp < ./example42.gin | tee ./example42.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * cosmic - use COSMIC solvation energy (integral charges) * * molecule - molecule option activated, Coulomb subtract within molecule * ******************************************************************************** Job Started at 15:30.02 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = H16N8C4O4 Number of irreducible atoms/shells = 32 Total number atoms/shells = 32 Dimensionality = 2 : Surface Solvated with COSMIC model : Dielectric constant = 78.400000 Solvent radius = 1.000000 Angstroms Delta solvent radius = 0.100000 Angstroms Cutoff : point to segment = 10.000000 Angstroms Smooth : point to segment = 1.000000 Angstroms Smooth : point inclusion = 0.100000 Angstroms Coulomb: Wolf sum eta = 0.050000 Angstroms-1 Coulomb: Wolf sum cutoff = 20.000000 Angstroms No. of points per sphere = 110 No. of segments per sphere = 110 For generation of SAS use = cores only Shape of atomic mesh = Octahedron Surface Cartesian vectors (Angstroms) : 5.551816 0.000000 0.000000 0.000000 5.551816 0.000000 Surface cell parameters (Angstroms/Degrees): a = 5.5518 alpha = 90.0000 b = 5.5518 Initial surface area = 30.822661 Angs**2 Initial surface dipole = -0.023336 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- Region 1 : -------------------------------------------------------------------------------- 1 H c 0.358756 * 0.141245 * -0.0945 * 0.41500 1.000000 2 H c 0.641245 * 0.858756 * -0.0945 * 0.41500 1.000000 3 N c 0.356344 * 0.143657 * -1.1173 * -0.83000 1.000000 4 N c 0.643657 * 0.856344 * -1.1173 * -0.83000 1.000000 5 H c 0.237947 * 0.262053 * -1.5872 * 0.41500 1.000000 6 H c 0.762053 * 0.737947 * -1.5872 * 0.41500 1.000000 7 C c 0.500000 * 0.000000 * -1.7958 * 0.38000 1.000000 8 O c 0.000000 * 0.500000 * -1.9183 * -0.38000 1.000000 9 O c 0.500000 * 0.000000 * -3.0267 * -0.38000 1.000000 10 C c 0.000000 * 0.500000 * -3.1505 * 0.38000 1.000000 11 H c 0.738673 * 0.238673 * -3.3782 * 0.41500 1.000000 12 H c 0.261327 * 0.761327 * -3.3782 * 0.41500 1.000000 13 N c 0.857157 * 0.357157 * -3.8332 * -0.83000 1.000000 14 N c 0.142843 * 0.642843 * -3.8332 * -0.83000 1.000000 15 H c 0.862108 * 0.362108 * -4.8686 * 0.41500 1.000000 16 H c 0.137892 * 0.637892 * -4.8686 * 0.41500 1.000000 -------------------------------------------------------------------------------- Region 2 : Rigid translation fixed in xyz -------------------------------------------------------------------------------- 17 H c 0.362160 0.137840 -4.7886 0.41500 1.000000 18 H c 0.637840 0.862160 -4.7886 0.41500 1.000000 19 N c 0.357088 0.142911 -5.8243 -0.83000 1.000000 20 N c 0.642911 0.857088 -5.8243 -0.83000 1.000000 21 H c 0.238365 0.261635 -6.2765 0.41500 1.000000 22 H c 0.761635 0.738365 -6.2765 0.41500 1.000000 23 C c 0.500000 0.000000 -6.5051 0.38000 1.000000 24 O c 0.000000 0.500000 -6.6313 -0.38000 1.000000 25 O c 0.500000 0.000000 -7.7362 -0.38000 1.000000 26 C c 0.000000 0.500000 -7.8623 0.38000 1.000000 27 H c 0.738365 0.238365 -8.0910 0.41500 1.000000 28 H c 0.261635 0.761635 -8.0910 0.41500 1.000000 29 N c 0.857088 0.357088 -8.5432 -0.83000 1.000000 30 N c 0.142911 0.642911 -8.5432 -0.83000 1.000000 31 H c 0.862160 0.362160 -9.5789 0.41500 1.000000 32 H c 0.137840 0.637840 -9.5789 0.41500 1.000000 -------------------------------------------------------------------------------- Growth Slice : Number of formula units in slice = 2 Mixed fractional/Cartesian coordinates -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 H c 0.358756 0.141245 -0.0945 0.4150 1.000000 2 H c 0.641245 0.858756 -0.0945 0.4150 1.000000 3 N c 0.356344 0.143657 -1.1173 -0.8300 1.000000 4 N c 0.643657 0.856344 -1.1173 -0.8300 1.000000 5 H c 0.237947 0.262053 -1.5872 0.4150 1.000000 6 H c 0.762053 0.737947 -1.5872 0.4150 1.000000 7 C c 0.500000 0.000000 -1.7958 0.3800 1.000000 8 O c 0.000000 0.500000 -1.9183 -0.3800 1.000000 9 O c 0.500000 0.000000 -3.0267 -0.3800 1.000000 10 C c 0.000000 0.500000 -3.1505 0.3800 1.000000 11 H c 0.738673 0.238673 -3.3782 0.4150 1.000000 12 H c 0.261327 0.761327 -3.3782 0.4150 1.000000 13 N c 0.857157 0.357157 -3.8332 -0.8300 1.000000 14 N c 0.142843 0.642843 -3.8332 -0.8300 1.000000 15 H c 0.862108 0.362108 -4.8686 0.4150 1.000000 16 H c 0.137892 0.637892 -4.8686 0.4150 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 4 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : H c 1 H c 2 N c 3 N c 4 H c 5 : H c 6 C c 7 O c 9 2 0 : O c 8 C c 10 H c 11 H c 12 N c 13 : N c 14 H c 15 H c 16 3 0 : H c 17 H c 18 N c 19 N c 20 H c 21 : H c 22 C c 23 O c 25 4 0 : O c 24 C c 26 H c 27 H c 28 N c 29 : N c 30 H c 31 H c 32 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.380000 0.870 0.000 1.530 O Core 8 16.00 -0.380000 0.730 0.000 1.360 N Core 7 14.01 -0.830000 0.750 0.000 1.480 H Core 1 1.01 0.415000 0.330 0.000 1.080 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.23 0.00 0.000 1 Bond C c N c Morse 4.21 2.00 1.32 0.00 0.000 1 Bond H c N c Morse 3.82 2.28 1.03 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 18.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 18.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 18.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 18.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 18.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 18.000 -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 Bonded N c H c C c 3.252 0.0000 0.0000 120.000 Bonded N c H c H c 2.862 0.0000 0.0000 120.000 Bonded C c N c N c 8.846 0.0000 0.0000 118.000 Bonded -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- Intramolecular Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 Bonded N c C c N c H c 0.2170E-02 - 2 0.00 Bonded -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -60.14236200 eV Three-body potentials = 0.01952584 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 11.00689551 eV Monopole - monopole (recip)= -11.93872995 eV Monopole - monopole (total)= -0.93183444 eV Solvation energy = -0.08377879 eV Region 1-2 interaction = -0.99731787 eV Region 2-2 interaction = -61.04251008 eV -------------------------------------------------------------------------------- Total lattice energy = -123.17827735 eV -------------------------------------------------------------------------------- Total lattice energy = -11884.8208 kJ/(mole unit cells) -------------------------------------------------------------------------------- Bulk energy = -62.072323 eV Surface energy (region 1) = 0.226229 J/m**2 -------------------------------------------------------------------------------- Attachment energy = -0.99731787 eV Attachment energy/unit = -0.49865893 eV -------------------------------------------------------------------------------- Number of variables = 48 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of surface optimisation : Cycle: 0 Energy: -123.178277 Gnorm: 0.015753 CPU: 0.162 ** Hessian calculated ** Cycle: 1 Energy: -123.179779 Gnorm: 0.000697 CPU: 0.304 **** Optimisation achieved **** Final energy = -123.17978360 eV Final Gnorm = 0.00012723 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -60.14326033 eV Three-body potentials = 0.02069056 eV Four-body potentials = 0.00000002 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 11.00608124 eV Monopole - monopole (recip)= -11.93696658 eV Monopole - monopole (total)= -0.93088535 eV Solvation energy = -0.08651864 eV Region 1-2 interaction = -0.99729979 eV Region 2-2 interaction = -61.04251008 eV -------------------------------------------------------------------------------- Total lattice energy = -123.17978360 eV -------------------------------------------------------------------------------- Total lattice energy = -11884.9661 kJ/(mole unit cells) -------------------------------------------------------------------------------- Bulk energy = -62.072323 eV Surface energy (region 1) = 0.225441 J/m**2 -------------------------------------------------------------------------------- Attachment energy = -0.99729979 eV Attachment energy/unit = -0.49864989 eV -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Angs) (Angs) -------------------------------------------------------------------------------- 1 H c 0.360606 0.139474 -0.093540 0.000000 2 H c 0.639400 0.860530 -0.093545 0.000000 3 N c 0.356981 0.143066 -1.119384 0.000000 4 N c 0.643023 0.856936 -1.119389 0.000000 5 H c 0.238330 0.261743 -1.583068 0.000000 6 H c 0.761672 0.738259 -1.583077 0.000000 7 C c 0.500001 0.000001 -1.800279 0.000000 8 O c 0.000000 0.499999 -1.915278 0.000000 9 O c 0.500000 0.000000 -3.031148 0.000000 10 C c 0.000000 0.500000 -3.147649 0.000000 11 H c 0.738613 0.238612 -3.376942 0.000000 12 H c 0.261388 0.761388 -3.376936 0.000000 13 N c 0.857182 0.357183 -3.830668 0.000000 14 N c 0.142818 0.642817 -3.830665 0.000000 15 H c 0.862212 0.362212 -4.866069 0.000000 16 H c 0.137789 0.637788 -4.866066 0.000000 17 H c 0.362160 0.137840 -4.788570 0.000000 18 H c 0.637840 0.862160 -4.788570 0.000000 19 N c 0.357088 0.142911 -5.824303 0.000000 20 N c 0.642911 0.857088 -5.824303 0.000000 21 H c 0.238365 0.261635 -6.276516 0.000000 22 H c 0.761635 0.738365 -6.276516 0.000000 23 C c 0.500000 0.000000 -6.505131 0.000000 24 O c 0.000000 0.500000 -6.631274 0.000000 25 O c 0.500000 0.000000 -7.736193 0.000000 26 C c 0.000000 0.500000 -7.862336 0.000000 27 H c 0.738365 0.238365 -8.090951 0.000000 28 H c 0.261635 0.761635 -8.090951 0.000000 29 N c 0.857088 0.357088 -8.543163 0.000000 30 N c 0.142911 0.642911 -8.543163 0.000000 31 H c 0.862160 0.362160 -9.578897 0.000000 32 H c 0.137840 0.637840 -9.578897 0.000000 -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a b z Radius Label (eV) (eV) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 H c 0.000804 -0.000779 0.000338 0.000000 2 H c -0.000806 0.000777 0.000338 0.000000 3 N c -0.003227 0.002145 0.000515 0.000000 4 N c 0.003106 -0.002200 0.000511 0.000000 5 H c 0.000367 -0.000370 0.000085 0.000000 6 H c -0.000369 0.000370 0.000085 0.000000 7 C c 0.000000 0.000000 0.000129 0.000000 8 O c 0.000125 0.000057 -0.001978 0.000000 9 O c -0.000000 -0.000000 -0.000042 0.000000 10 C c -0.000001 -0.000001 0.000019 0.000000 11 H c -0.000031 -0.000031 0.000035 0.000000 12 H c 0.000031 0.000031 0.000034 0.000000 13 N c 0.000033 0.000034 -0.000061 0.000000 14 N c -0.000032 -0.000033 -0.000060 0.000000 15 H c -0.000005 -0.000005 0.000039 0.000000 16 H c 0.000005 0.000005 0.000039 0.000000 17 H c 0.000000 0.000000 0.000000 0.000000 18 H c 0.000000 0.000000 0.000000 0.000000 19 N c 0.000000 0.000000 0.000000 0.000000 20 N c 0.000000 0.000000 0.000000 0.000000 21 H c 0.000000 0.000000 0.000000 0.000000 22 H c 0.000000 0.000000 0.000000 0.000000 23 C c 0.000000 0.000000 0.000000 0.000000 24 O c 0.000000 0.000000 0.000000 0.000000 25 O c 0.000000 0.000000 0.000000 0.000000 26 C c 0.000000 0.000000 0.000000 0.000000 27 H c 0.000000 0.000000 0.000000 0.000000 28 H c 0.000000 0.000000 0.000000 0.000000 29 N c 0.000000 0.000000 0.000000 0.000000 30 N c 0.000000 0.000000 0.000000 0.000000 31 H c 0.000000 0.000000 0.000000 0.000000 32 H c 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.003227 0.002200 0.001978 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.4252 seconds Peak dynamic memory used = 2.37 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0088 Calculation of real space energy and derivatives 0.0217 Calculation of three-body energy and derivatives 0.0015 Calculation of four-body energy and derivatives 0.0021 Calculation of molecules and connectivity 0.0002 Calculation of COSMIC solvation energy 0.2555 Calculation of COSMIC solvation derivatives 0.1237 Calculation of matrix inversion 0.0023 -------------------------------------------------------------------------------- Total CPU time 0.4252 -------------------------------------------------------------------------------- Dump file written as example42.res Job Finished at 15:30.03 21st December 2016 ******************************************* gulp < ./example43.gin | tee ./example43.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * eigenvectors - output phonon eigenvectors * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * nofrequency - suppress frequency output after phonon calculation * * noksymmetry - do not use Brillouin zone symmetry when generating k points * * makeEigenArrays - store all eigenvectors and frequencies after calculation * * PDF - calculate Pair Distribution Functions * * PDFcut - use frequency cut-offs in PDF as set in neutron block ******************************************************************************** * MgO potentials from P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996) * * Generate PDFs for MgO using only phonons contributions < wmax * * PDF code written by Elizabeth Cope (ers29@cam.ac.uk) * * * * [Phonon information suppressed * * (remove nofrew to output standard information, add arryfreq to output from s * ******************************************************************************** Job Started at 15:30.03 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.200000 0.000000 0.000000 0.000000 4.200000 0.000000 0.000000 0.000000 4.200000 Cell parameters (Angstroms/Degrees): a = 4.2000 alpha = 90.0000 b = 4.2000 beta = 90.0000 c = 4.2000 gamma = 90.0000 Initial cell volume = 74.088000 Angs**3 Shrinking factors = 10 10 10 Temperature of configuration = 290.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 5 O c 0.500000 * 0.500000 * 0.500000 * 0.84819 1.000000 6 O c 0.500000 * 0.000000 * 0.000000 * 0.84819 1.000000 7 O c 0.000000 * 0.500000 * 0.000000 * 0.84819 1.000000 8 O c 0.000000 * 0.000000 * 0.500000 * 0.84819 1.000000 9 O s 0.500000 * 0.500000 * 0.500000 * -2.84819 1.000000 10 O s 0.500000 * 0.000000 * 0.000000 * -2.84819 1.000000 11 O s 0.000000 * 0.500000 * 0.000000 * -2.84819 1.000000 12 O s 0.000000 * 0.000000 * 0.500000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 -0.450000 -0.450000 -0.450000 0.0010 2 -0.450000 -0.450000 -0.350000 0.0010 3 -0.450000 -0.450000 -0.250000 0.0010 4 -0.450000 -0.450000 -0.150000 0.0010 5 -0.450000 -0.450000 -0.050000 0.0010 6 -0.450000 -0.450000 0.050000 0.0010 7 -0.450000 -0.450000 0.150000 0.0010 8 -0.450000 -0.450000 0.250000 0.0010 9 -0.450000 -0.450000 0.350000 0.0010 10 -0.450000 -0.450000 0.450000 0.0010 11 -0.450000 -0.350000 -0.450000 0.0010 12 -0.450000 -0.350000 -0.350000 0.0010 13 -0.450000 -0.350000 -0.250000 0.0010 14 -0.450000 -0.350000 -0.150000 0.0010 15 -0.450000 -0.350000 -0.050000 0.0010 16 -0.450000 -0.350000 0.050000 0.0010 17 -0.450000 -0.350000 0.150000 0.0010 18 -0.450000 -0.350000 0.250000 0.0010 19 -0.450000 -0.350000 0.350000 0.0010 20 -0.450000 -0.350000 0.450000 0.0010 21 -0.450000 -0.250000 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-0.250000 0.350000 0.0010 830 0.350000 -0.250000 0.450000 0.0010 831 0.350000 -0.150000 -0.450000 0.0010 832 0.350000 -0.150000 -0.350000 0.0010 833 0.350000 -0.150000 -0.250000 0.0010 834 0.350000 -0.150000 -0.150000 0.0010 835 0.350000 -0.150000 -0.050000 0.0010 836 0.350000 -0.150000 0.050000 0.0010 837 0.350000 -0.150000 0.150000 0.0010 838 0.350000 -0.150000 0.250000 0.0010 839 0.350000 -0.150000 0.350000 0.0010 840 0.350000 -0.150000 0.450000 0.0010 841 0.350000 -0.050000 -0.450000 0.0010 842 0.350000 -0.050000 -0.350000 0.0010 843 0.350000 -0.050000 -0.250000 0.0010 844 0.350000 -0.050000 -0.150000 0.0010 845 0.350000 -0.050000 -0.050000 0.0010 846 0.350000 -0.050000 0.050000 0.0010 847 0.350000 -0.050000 0.150000 0.0010 848 0.350000 -0.050000 0.250000 0.0010 849 0.350000 -0.050000 0.350000 0.0010 850 0.350000 -0.050000 0.450000 0.0010 851 0.350000 0.050000 -0.450000 0.0010 852 0.350000 0.050000 -0.350000 0.0010 853 0.350000 0.050000 -0.250000 0.0010 854 0.350000 0.050000 -0.150000 0.0010 855 0.350000 0.050000 -0.050000 0.0010 856 0.350000 0.050000 0.050000 0.0010 857 0.350000 0.050000 0.150000 0.0010 858 0.350000 0.050000 0.250000 0.0010 859 0.350000 0.050000 0.350000 0.0010 860 0.350000 0.050000 0.450000 0.0010 861 0.350000 0.150000 -0.450000 0.0010 862 0.350000 0.150000 -0.350000 0.0010 863 0.350000 0.150000 -0.250000 0.0010 864 0.350000 0.150000 -0.150000 0.0010 865 0.350000 0.150000 -0.050000 0.0010 866 0.350000 0.150000 0.050000 0.0010 867 0.350000 0.150000 0.150000 0.0010 868 0.350000 0.150000 0.250000 0.0010 869 0.350000 0.150000 0.350000 0.0010 870 0.350000 0.150000 0.450000 0.0010 871 0.350000 0.250000 -0.450000 0.0010 872 0.350000 0.250000 -0.350000 0.0010 873 0.350000 0.250000 -0.250000 0.0010 874 0.350000 0.250000 -0.150000 0.0010 875 0.350000 0.250000 -0.050000 0.0010 876 0.350000 0.250000 0.050000 0.0010 877 0.350000 0.250000 0.150000 0.0010 878 0.350000 0.250000 0.250000 0.0010 879 0.350000 0.250000 0.350000 0.0010 880 0.350000 0.250000 0.450000 0.0010 881 0.350000 0.350000 -0.450000 0.0010 882 0.350000 0.350000 -0.350000 0.0010 883 0.350000 0.350000 -0.250000 0.0010 884 0.350000 0.350000 -0.150000 0.0010 885 0.350000 0.350000 -0.050000 0.0010 886 0.350000 0.350000 0.050000 0.0010 887 0.350000 0.350000 0.150000 0.0010 888 0.350000 0.350000 0.250000 0.0010 889 0.350000 0.350000 0.350000 0.0010 890 0.350000 0.350000 0.450000 0.0010 891 0.350000 0.450000 -0.450000 0.0010 892 0.350000 0.450000 -0.350000 0.0010 893 0.350000 0.450000 -0.250000 0.0010 894 0.350000 0.450000 -0.150000 0.0010 895 0.350000 0.450000 -0.050000 0.0010 896 0.350000 0.450000 0.050000 0.0010 897 0.350000 0.450000 0.150000 0.0010 898 0.350000 0.450000 0.250000 0.0010 899 0.350000 0.450000 0.350000 0.0010 900 0.350000 0.450000 0.450000 0.0010 901 0.450000 -0.450000 -0.450000 0.0010 902 0.450000 -0.450000 -0.350000 0.0010 903 0.450000 -0.450000 -0.250000 0.0010 904 0.450000 -0.450000 -0.150000 0.0010 905 0.450000 -0.450000 -0.050000 0.0010 906 0.450000 -0.450000 0.050000 0.0010 907 0.450000 -0.450000 0.150000 0.0010 908 0.450000 -0.450000 0.250000 0.0010 909 0.450000 -0.450000 0.350000 0.0010 910 0.450000 -0.450000 0.450000 0.0010 911 0.450000 -0.350000 -0.450000 0.0010 912 0.450000 -0.350000 -0.350000 0.0010 913 0.450000 -0.350000 -0.250000 0.0010 914 0.450000 -0.350000 -0.150000 0.0010 915 0.450000 -0.350000 -0.050000 0.0010 916 0.450000 -0.350000 0.050000 0.0010 917 0.450000 -0.350000 0.150000 0.0010 918 0.450000 -0.350000 0.250000 0.0010 919 0.450000 -0.350000 0.350000 0.0010 920 0.450000 -0.350000 0.450000 0.0010 921 0.450000 -0.250000 -0.450000 0.0010 922 0.450000 -0.250000 -0.350000 0.0010 923 0.450000 -0.250000 -0.250000 0.0010 924 0.450000 -0.250000 -0.150000 0.0010 925 0.450000 -0.250000 -0.050000 0.0010 926 0.450000 -0.250000 0.050000 0.0010 927 0.450000 -0.250000 0.150000 0.0010 928 0.450000 -0.250000 0.250000 0.0010 929 0.450000 -0.250000 0.350000 0.0010 930 0.450000 -0.250000 0.450000 0.0010 931 0.450000 -0.150000 -0.450000 0.0010 932 0.450000 -0.150000 -0.350000 0.0010 933 0.450000 -0.150000 -0.250000 0.0010 934 0.450000 -0.150000 -0.150000 0.0010 935 0.450000 -0.150000 -0.050000 0.0010 936 0.450000 -0.150000 0.050000 0.0010 937 0.450000 -0.150000 0.150000 0.0010 938 0.450000 -0.150000 0.250000 0.0010 939 0.450000 -0.150000 0.350000 0.0010 940 0.450000 -0.150000 0.450000 0.0010 941 0.450000 -0.050000 -0.450000 0.0010 942 0.450000 -0.050000 -0.350000 0.0010 943 0.450000 -0.050000 -0.250000 0.0010 944 0.450000 -0.050000 -0.150000 0.0010 945 0.450000 -0.050000 -0.050000 0.0010 946 0.450000 -0.050000 0.050000 0.0010 947 0.450000 -0.050000 0.150000 0.0010 948 0.450000 -0.050000 0.250000 0.0010 949 0.450000 -0.050000 0.350000 0.0010 950 0.450000 -0.050000 0.450000 0.0010 951 0.450000 0.050000 -0.450000 0.0010 952 0.450000 0.050000 -0.350000 0.0010 953 0.450000 0.050000 -0.250000 0.0010 954 0.450000 0.050000 -0.150000 0.0010 955 0.450000 0.050000 -0.050000 0.0010 956 0.450000 0.050000 0.050000 0.0010 957 0.450000 0.050000 0.150000 0.0010 958 0.450000 0.050000 0.250000 0.0010 959 0.450000 0.050000 0.350000 0.0010 960 0.450000 0.050000 0.450000 0.0010 961 0.450000 0.150000 -0.450000 0.0010 962 0.450000 0.150000 -0.350000 0.0010 963 0.450000 0.150000 -0.250000 0.0010 964 0.450000 0.150000 -0.150000 0.0010 965 0.450000 0.150000 -0.050000 0.0010 966 0.450000 0.150000 0.050000 0.0010 967 0.450000 0.150000 0.150000 0.0010 968 0.450000 0.150000 0.250000 0.0010 969 0.450000 0.150000 0.350000 0.0010 970 0.450000 0.150000 0.450000 0.0010 971 0.450000 0.250000 -0.450000 0.0010 972 0.450000 0.250000 -0.350000 0.0010 973 0.450000 0.250000 -0.250000 0.0010 974 0.450000 0.250000 -0.150000 0.0010 975 0.450000 0.250000 -0.050000 0.0010 976 0.450000 0.250000 0.050000 0.0010 977 0.450000 0.250000 0.150000 0.0010 978 0.450000 0.250000 0.250000 0.0010 979 0.450000 0.250000 0.350000 0.0010 980 0.450000 0.250000 0.450000 0.0010 981 0.450000 0.350000 -0.450000 0.0010 982 0.450000 0.350000 -0.350000 0.0010 983 0.450000 0.350000 -0.250000 0.0010 984 0.450000 0.350000 -0.150000 0.0010 985 0.450000 0.350000 -0.050000 0.0010 986 0.450000 0.350000 0.050000 0.0010 987 0.450000 0.350000 0.150000 0.0010 988 0.450000 0.350000 0.250000 0.0010 989 0.450000 0.350000 0.350000 0.0010 990 0.450000 0.350000 0.450000 0.0010 991 0.450000 0.450000 -0.450000 0.0010 992 0.450000 0.450000 -0.350000 0.0010 993 0.450000 0.450000 -0.250000 0.0010 994 0.450000 0.450000 -0.150000 0.0010 995 0.450000 0.450000 -0.050000 0.0010 996 0.450000 0.450000 0.050000 0.0010 997 0.450000 0.450000 0.150000 0.0010 998 0.450000 0.450000 0.250000 0.0010 999 0.450000 0.450000 0.350000 0.0010 1000 0.450000 0.450000 0.450000 0.0010 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Species output for PDF data: -------------------------------------------------------------------------------- Species Type bbar sigma_inc sigma_coh (Angs) (Angs^2) (Angs^2) -------------------------------------------------------------------------------- Mg Core 0.5375E-04 0.7950E-09 0.3631E-07 O Core 0.5803E-04 0.2987E-11 0.4232E-07 O Shell 0.5803E-04 0.2987E-11 0.4232E-07 -------------------------------------------------------------------------------- ******************************************************************************** * PDF Input Settings * ******************************************************************************** Pair Distribution Function to be calculated up to 5.0000 A 500 rbins to be used. wmax = 12.5000000000000 THz Converting to internal frequency units: wmax = 78539816339744.8 rad/s ******************************************************************************** Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 Mg c O s Buckingham 0.143E+04 0.295 0.00 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 27.64720580 eV Monopole - monopole (real) = -57.50947555 eV Monopole - monopole (recip)= -134.22010884 eV Monopole - monopole (total)= -191.72958439 eV Dispersion (real+recip) = -1.17463433 eV -------------------------------------------------------------------------------- Total lattice energy = -165.25701292 eV -------------------------------------------------------------------------------- Total lattice energy = -15944.7756 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 39 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.009 ** Hessian calculated ** Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.012 **** Optimisation achieved **** Final energy = -165.25710977 eV Final Gnorm = 0.00000001 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 27.73465747 eV Monopole - monopole (real) = -57.53480374 eV Monopole - monopole (recip)= -134.27922177 eV Monopole - monopole (total)= -191.81402551 eV Dispersion (real+recip) = -1.17774172 eV -------------------------------------------------------------------------------- Total lattice energy = -165.25710977 eV -------------------------------------------------------------------------------- Total lattice energy = -15944.7849 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 0.500000 0.500000 0.000000 3 Mg c 0.500000 0.000000 0.500000 0.000000 4 Mg c 0.500000 0.500000 0.000000 0.000000 5 O c 0.500000 0.500000 0.500000 0.000000 6 O c 0.500000 0.000000 0.000000 0.000000 7 O c 0.000000 0.500000 0.000000 0.000000 8 O c 0.000000 0.000000 0.500000 0.000000 9 O s 0.500000 0.500000 0.500000 0.000000 10 O s 0.500000 0.000000 0.000000 0.000000 11 O s 0.000000 0.500000 0.000000 0.000000 12 O s 0.000000 0.000000 0.500000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.198151 0.000000 0.000000 0.000000 4.198151 0.000000 0.000000 0.000000 4.198151 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.198151 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.198151 Angstrom dE/de2(yy) 0.000000 eV/strain c 4.198151 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain gamma 90.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 73.990197 Angs**3 Density of cell = 3.618717 g/cm**3 Non-primitive cell volume = 73.990197 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 -0.000000 0.000000 0.000000 3 Mg c -0.000000 0.000000 0.000000 0.000000 4 Mg c -0.000000 -0.000000 0.000000 0.000000 5 O c -0.000000 0.000000 -0.000000 0.000000 6 O c -0.000000 -0.000000 -0.000000 0.000000 7 O c 0.000000 0.000000 -0.000000 0.000000 8 O c 0.000000 -0.000000 0.000000 0.000000 9 O s -0.000000 -0.000000 -0.000000 0.000000 10 O s -0.000000 0.000000 -0.000000 0.000000 11 O s 0.000000 -0.000000 -0.000000 0.000000 12 O s 0.000000 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 -0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 2 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 0.0000 z -0.0000 0.0000 1.9739 ------------------------------------------------------------------------------- 3 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 4 Mg x 1.9739 -0.0000 -0.0000 y 0.0000 1.9739 0.0000 z 0.0000 0.0000 1.9739 ------------------------------------------------------------------------------- 5 O x -1.9739 -0.0000 0.0000 y -0.0000 -1.9739 0.0000 z 0.0000 0.0000 -1.9739 ------------------------------------------------------------------------------- 6 O x -1.9739 -0.0000 0.0000 y 0.0000 -1.9739 -0.0000 z 0.0000 -0.0000 -1.9739 ------------------------------------------------------------------------------- 7 O x -1.9739 -0.0000 -0.0000 y -0.0000 -1.9739 0.0000 z -0.0000 0.0000 -1.9739 ------------------------------------------------------------------------------- 8 O x -1.9739 -0.0000 -0.0000 y -0.0000 -1.9739 -0.0000 z -0.0000 -0.0000 -1.9739 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 393.2303 164.2507 164.2507 -0.0000 -0.0000 0.0000 2 164.2507 393.2303 164.2507 -0.0000 0.0000 0.0000 3 164.2507 164.2507 393.2303 -0.0000 -0.0000 0.0000 4 -0.0000 -0.0000 -0.0000 164.2507 0.0000 -0.0000 5 -0.0000 0.0000 -0.0000 0.0000 164.2507 -0.0000 6 0.0000 0.0000 0.0000 -0.0000 -0.0000 164.2507 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003373 -0.000994 -0.000994 0.000000 0.000000 -0.000000 2 -0.000994 0.003373 -0.000994 -0.000000 -0.000000 -0.000000 3 -0.000994 -0.000994 0.003373 -0.000000 0.000000 0.000000 4 0.000000 -0.000000 -0.000000 0.006088 -0.000000 0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.006088 0.000000 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.006088 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 240.57728 240.57728 240.57728 Shear Modulus (GPa) = 139.92448 144.34637 142.13542 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.21827 6.31576 6.26720 Velocity P-wave (km/s) = 10.86449 10.93922 10.90192 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00415667 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 296.44389 296.44389 296.44389 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.29463 0.29463 Poissons Ratio (y) = 0.29463 0.29463 Poissons Ratio (z) = 0.29463 0.29463 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 z -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 z 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 8.37439 0.00000 -0.00000 y 0.00000 8.37439 0.00000 z -0.00000 0.00000 8.37439 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.17284 0.00000 -0.00000 y 0.00000 2.17284 0.00000 z -0.00000 0.00000 2.17284 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.89385 2 = 2.89385 3 = 2.89385 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.47406 2 = 1.47406 3 = 1.47406 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1000 -------------------------------------------------------------------------------- Start of PDF calculation -------------------------------------------------------------------------------- PDF peak widths being written to example43.wid PDF information: Maximum radius = 5.000 Ang Number density = 0.108 Ang(^-3) (Sum{c_i bbar_i} )^2 = 0.3124E-08 Mg_Mg partial c_ic_j = 0.2500 O_Mg partial c_ic_j = 0.5000 O_O partial c_ic_j = 0.2500 Using primitive cell parameters 4.1982 4.1982 4.1982 Testing primitive vectors with x,y,z=-(n+1) to n, n= 2 Partial weightings: partial 1 ( Mg Mg): w_ij = 0.9249,n = 16,cicjbibj = 0.722266E-09 partial 2 ( O Mg): w_ij = 0.9985,n = 32,cicjbibj = 0.155956E-08 partial 3 ( O O): w_ij = 1.0780,n = 16,cicjbibj = 0.841870E-09 Width output to file complete PDF statistics: Maximum width^2 was 0.4386E-02 Ang^2 Number of pairs 448 Angular frequency range used: 0.777661E+13 to 0.785286E+14 rad/s 0.123769E+01 to 0.124982E+02 THz PDF output being written to example43.pdfs partial PDF output 1 being written to example43_1_Mg_Mg.pdfs partial PDF output 2 being written to example43_2_O_Mg.pdfs partial PDF output 3 being written to example43_3_O_O.pdfs -------------------------------------------------------------------------------- End of PDF calculation -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 290.000 K -------------------------------------------------------------------------------- Zero point energy = 0.647369 eV Entropy = 0.000960 eV/K = 92.615956 J/(mol.K) Helmholtz free-energy = -164.705511 eV = -15891.562650 kJmol-1 Free energy (equipartition) = -164.826425 eV - T*S (equipartition) = -0.169081 eV Uvib (equipartition) = 0.599767 eV Mean kinetic energy = 0.414985 eV Heat capacity - const volume = 0.001417 eV/K = 136.735411 J/(mol.K) -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 12.74627 | 0.000 25.49255 | 0.000 38.23882 | 0.001 50.98509 | 0.000 63.73136 | 0.000 76.47764 |** 0.002 89.22391 | 0.001 101.97018 | 0.001 114.71646 | 0.001 127.46273 |*** 0.004 140.20900 |* 0.002 152.95528 |*** 0.004 165.70155 |** 0.003 178.44782 |**** 0.005 191.19409 |******** 0.009 203.94037 |** 0.003 216.68664 |******** 0.009 229.43291 |********* 0.010 242.17919 |********** 0.011 254.92546 |*************** 0.016 267.67173 |****************** 0.019 280.41800 |*************** 0.016 293.16428 |***************************************** 0.043 305.91055 |*********************************** 0.037 318.65682 |************************* 0.026 331.40310 |**************************** 0.030 344.14937 |****************** 0.019 356.89564 |*************************** 0.029 369.64192 |************************************ 0.038 382.38819 |******************************************* 0.046 395.13446 |*************************************** 0.041 407.88073 |************************************************************ 0.062 420.62701 |*********************************************** 0.049 433.37328 |******************************************* 0.045 446.11955 |*************************************************** 0.054 458.86583 |********************************* 0.035 471.61210 |***************************************** 0.043 484.35837 |*********************************************** 0.049 497.10464 |*************** 0.016 509.85092 |************ 0.013 522.59719 |************* 0.014 535.34346 |********* 0.010 548.08974 |*************** 0.016 560.83601 |*********** 0.012 573.58228 |************** 0.015 586.32856 |************** 0.015 599.07483 |************ 0.013 611.82110 |********** 0.011 624.56737 |********* 0.010 637.31365 |****** 0.007 650.05992 |******** 0.009 662.80619 |********* 0.010 675.55247 |******** 0.009 688.29874 |******** 0.008 701.04501 |********** 0.011 713.79128 | 0.001 726.53756 |********* 0.010 739.28383 |****** 0.006 752.03010 |** 0.003 764.77638 |******** 0.009 777.52265 |** 0.002 790.26892 |*** 0.004 803.01520 |** 0.003 -------------------------------------------------------------------------------- Time to end of optimisation = 2.0969 seconds Peak dynamic memory used = 0.93 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.5850 Calculation of real space energy and derivatives 0.8069 Calculation of phonons 2.0796 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0160 Disk read/write operations to scratch files 0.0024 Symmetry generation of equivalent positions 0.0005 -------------------------------------------------------------------------------- Total CPU time 2.0970 -------------------------------------------------------------------------------- Job Finished at 15:30.05 21st December 2016 ******************************************* gulp < ./example44.gin | tee ./example44.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * eigenvectors - output phonon eigenvectors * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * nofrequency - suppress frequency output after phonon calculation * * noksymmetry - do not use Brillouin zone symmetry when generating k points * * nokpoints - do not print out list of k points * * makeEigenArrays - store all eigenvectors and frequencies after calculation * * PDF - calculate Pair Distribution Functions * ******************************************************************************** * MgO potentials from P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996) * * Generate PDFs for MgO using full range of phonon information * * PDF code written by Elizabeth Cope (ers29@cam.ac.uk) * * * * Phonon information suppressed * * -- remove nofreq to output standard information * * -- add arryfreq to output from stored arrays * ******************************************************************************** Job Started at 15:30.05 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.200000 0.000000 0.000000 0.000000 4.200000 0.000000 0.000000 0.000000 4.200000 Cell parameters (Angstroms/Degrees): a = 4.2000 alpha = 90.0000 b = 4.2000 beta = 90.0000 c = 4.2000 gamma = 90.0000 Initial cell volume = 74.088000 Angs**3 Shrinking factors = 10 10 10 Temperature of configuration = 290.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 5 O c 0.500000 * 0.500000 * 0.500000 * 0.84819 1.000000 6 O c 0.500000 * 0.000000 * 0.000000 * 0.84819 1.000000 7 O c 0.000000 * 0.500000 * 0.000000 * 0.84819 1.000000 8 O c 0.000000 * 0.000000 * 0.500000 * 0.84819 1.000000 9 O s 0.500000 * 0.500000 * 0.500000 * -2.84819 1.000000 10 O s 0.500000 * 0.000000 * 0.000000 * -2.84819 1.000000 11 O s 0.000000 * 0.500000 * 0.000000 * -2.84819 1.000000 12 O s 0.000000 * 0.000000 * 0.500000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Species output for PDF data: -------------------------------------------------------------------------------- Species Type bbar sigma_inc sigma_coh (Angs) (Angs^2) (Angs^2) -------------------------------------------------------------------------------- Mg Core 0.5375E-04 0.7950E-09 0.3631E-07 O Core 0.5803E-04 0.2987E-11 0.4232E-07 O Shell 0.5803E-04 0.2987E-11 0.4232E-07 -------------------------------------------------------------------------------- ******************************************************************************** * PDF Input Settings * ******************************************************************************** Pair Distribution Function to be calculated up to 5.0000 A 500 rbins to be used. ******************************************************************************** Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 Mg c O s Buckingham 0.143E+04 0.295 0.00 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 27.64720580 eV Monopole - monopole (real) = -57.50947555 eV Monopole - monopole (recip)= -134.22010884 eV Monopole - monopole (total)= -191.72958439 eV Dispersion (real+recip) = -1.17463433 eV -------------------------------------------------------------------------------- Total lattice energy = -165.25701292 eV -------------------------------------------------------------------------------- Total lattice energy = -15944.7756 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 39 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.010 ** Hessian calculated ** Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.015 **** Optimisation achieved **** Final energy = -165.25710977 eV Final Gnorm = 0.00000001 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 27.73465747 eV Monopole - monopole (real) = -57.53480374 eV Monopole - monopole (recip)= -134.27922177 eV Monopole - monopole (total)= -191.81402551 eV Dispersion (real+recip) = -1.17774172 eV -------------------------------------------------------------------------------- Total lattice energy = -165.25710977 eV -------------------------------------------------------------------------------- Total lattice energy = -15944.7849 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 0.500000 0.500000 0.000000 3 Mg c 0.500000 0.000000 0.500000 0.000000 4 Mg c 0.500000 0.500000 0.000000 0.000000 5 O c 0.500000 0.500000 0.500000 0.000000 6 O c 0.500000 0.000000 0.000000 0.000000 7 O c 0.000000 0.500000 0.000000 0.000000 8 O c 0.000000 0.000000 0.500000 0.000000 9 O s 0.500000 0.500000 0.500000 0.000000 10 O s 0.500000 0.000000 0.000000 0.000000 11 O s 0.000000 0.500000 0.000000 0.000000 12 O s 0.000000 0.000000 0.500000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.198151 0.000000 0.000000 0.000000 4.198151 0.000000 0.000000 0.000000 4.198151 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.198151 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.198151 Angstrom dE/de2(yy) 0.000000 eV/strain c 4.198151 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain gamma 90.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 73.990197 Angs**3 Density of cell = 3.618717 g/cm**3 Non-primitive cell volume = 73.990197 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 -0.000000 0.000000 0.000000 3 Mg c -0.000000 0.000000 0.000000 0.000000 4 Mg c -0.000000 -0.000000 0.000000 0.000000 5 O c -0.000000 0.000000 -0.000000 0.000000 6 O c -0.000000 -0.000000 -0.000000 0.000000 7 O c 0.000000 0.000000 -0.000000 0.000000 8 O c 0.000000 -0.000000 0.000000 0.000000 9 O s -0.000000 -0.000000 -0.000000 0.000000 10 O s -0.000000 0.000000 -0.000000 0.000000 11 O s 0.000000 -0.000000 -0.000000 0.000000 12 O s 0.000000 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 -0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 2 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 0.0000 z -0.0000 0.0000 1.9739 ------------------------------------------------------------------------------- 3 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 4 Mg x 1.9739 -0.0000 -0.0000 y 0.0000 1.9739 0.0000 z 0.0000 0.0000 1.9739 ------------------------------------------------------------------------------- 5 O x -1.9739 -0.0000 0.0000 y -0.0000 -1.9739 0.0000 z 0.0000 0.0000 -1.9739 ------------------------------------------------------------------------------- 6 O x -1.9739 -0.0000 0.0000 y 0.0000 -1.9739 -0.0000 z 0.0000 -0.0000 -1.9739 ------------------------------------------------------------------------------- 7 O x -1.9739 -0.0000 -0.0000 y -0.0000 -1.9739 0.0000 z -0.0000 0.0000 -1.9739 ------------------------------------------------------------------------------- 8 O x -1.9739 -0.0000 -0.0000 y -0.0000 -1.9739 -0.0000 z -0.0000 -0.0000 -1.9739 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 393.2303 164.2507 164.2507 -0.0000 -0.0000 0.0000 2 164.2507 393.2303 164.2507 -0.0000 0.0000 0.0000 3 164.2507 164.2507 393.2303 -0.0000 -0.0000 0.0000 4 -0.0000 -0.0000 -0.0000 164.2507 0.0000 -0.0000 5 -0.0000 0.0000 -0.0000 0.0000 164.2507 -0.0000 6 0.0000 0.0000 0.0000 -0.0000 -0.0000 164.2507 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003373 -0.000994 -0.000994 0.000000 0.000000 -0.000000 2 -0.000994 0.003373 -0.000994 -0.000000 -0.000000 -0.000000 3 -0.000994 -0.000994 0.003373 -0.000000 0.000000 0.000000 4 0.000000 -0.000000 -0.000000 0.006088 -0.000000 0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.006088 0.000000 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.006088 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 240.57728 240.57728 240.57728 Shear Modulus (GPa) = 139.92448 144.34637 142.13542 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.21827 6.31576 6.26720 Velocity P-wave (km/s) = 10.86449 10.93922 10.90192 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00415667 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 296.44389 296.44389 296.44389 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.29463 0.29463 Poissons Ratio (y) = 0.29463 0.29463 Poissons Ratio (z) = 0.29463 0.29463 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 z -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 z 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 8.37439 0.00000 -0.00000 y 0.00000 8.37439 0.00000 z -0.00000 0.00000 8.37439 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.17284 0.00000 -0.00000 y 0.00000 2.17284 0.00000 z -0.00000 0.00000 2.17284 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.89385 2 = 2.89385 3 = 2.89385 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.47406 2 = 1.47406 3 = 1.47406 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1000 -------------------------------------------------------------------------------- Start of PDF calculation -------------------------------------------------------------------------------- PDF peak widths being written to example44.wid PDF information: Maximum radius = 5.000 Ang Number density = 0.108 Ang(^-3) (Sum{c_i bbar_i} )^2 = 0.3124E-08 Mg_Mg partial c_ic_j = 0.2500 O_Mg partial c_ic_j = 0.5000 O_O partial c_ic_j = 0.2500 Using primitive cell parameters 4.1982 4.1982 4.1982 Testing primitive vectors with x,y,z=-(n+1) to n, n= 2 Partial weightings: partial 1 ( Mg Mg): w_ij = 0.9249,n = 16,cicjbibj = 0.722266E-09 partial 2 ( O Mg): w_ij = 0.9985,n = 32,cicjbibj = 0.155956E-08 partial 3 ( O O): w_ij = 1.0780,n = 16,cicjbibj = 0.841870E-09 Width output to file complete PDF statistics: Maximum width^2 was 0.6522E-02 Ang^2 Number of pairs 448 Angular frequency range used: 0.777661E+13 to 0.153661E+15 rad/s 0.511870E+01 to 0.101142E+03 meV PDF output being written to example44.pdfs partial PDF output 1 being written to example44_1_Mg_Mg.pdfs partial PDF output 2 being written to example44_2_O_Mg.pdfs partial PDF output 3 being written to example44_3_O_O.pdfs -------------------------------------------------------------------------------- End of PDF calculation -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 290.000 K -------------------------------------------------------------------------------- Zero point energy = 0.647369 eV Entropy = 0.000960 eV/K = 92.615956 J/(mol.K) Helmholtz free-energy = -164.705511 eV = -15891.562650 kJmol-1 Free energy (equipartition) = -164.826425 eV - T*S (equipartition) = -0.169081 eV Uvib (equipartition) = 0.599767 eV Mean kinetic energy = 0.414985 eV Heat capacity - const volume = 0.001417 eV/K = 136.735411 J/(mol.K) -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 12.74627 | 0.000 25.49255 | 0.000 38.23882 | 0.001 50.98509 | 0.000 63.73136 | 0.000 76.47764 |** 0.002 89.22391 | 0.001 101.97018 | 0.001 114.71646 | 0.001 127.46273 |*** 0.004 140.20900 |* 0.002 152.95528 |*** 0.004 165.70155 |** 0.003 178.44782 |**** 0.005 191.19409 |******** 0.009 203.94037 |** 0.003 216.68664 |******** 0.009 229.43291 |********* 0.010 242.17919 |********** 0.011 254.92546 |*************** 0.016 267.67173 |****************** 0.019 280.41800 |*************** 0.016 293.16428 |***************************************** 0.043 305.91055 |*********************************** 0.037 318.65682 |************************* 0.026 331.40310 |**************************** 0.030 344.14937 |****************** 0.019 356.89564 |*************************** 0.029 369.64192 |************************************ 0.038 382.38819 |******************************************* 0.046 395.13446 |*************************************** 0.041 407.88073 |************************************************************ 0.062 420.62701 |*********************************************** 0.049 433.37328 |******************************************* 0.045 446.11955 |*************************************************** 0.054 458.86583 |********************************* 0.035 471.61210 |***************************************** 0.043 484.35837 |*********************************************** 0.049 497.10464 |*************** 0.016 509.85092 |************ 0.013 522.59719 |************* 0.014 535.34346 |********* 0.010 548.08974 |*************** 0.016 560.83601 |*********** 0.012 573.58228 |************** 0.015 586.32856 |************** 0.015 599.07483 |************ 0.013 611.82110 |********** 0.011 624.56737 |********* 0.010 637.31365 |****** 0.007 650.05992 |******** 0.009 662.80619 |********* 0.010 675.55247 |******** 0.009 688.29874 |******** 0.008 701.04501 |********** 0.011 713.79128 | 0.001 726.53756 |********* 0.010 739.28383 |****** 0.006 752.03010 |** 0.003 764.77638 |******** 0.009 777.52265 |** 0.002 790.26892 |*** 0.004 803.01520 |** 0.003 -------------------------------------------------------------------------------- Time to end of optimisation = 2.5828 seconds Peak dynamic memory used = 0.93 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.5927 Calculation of real space energy and derivatives 0.8055 Calculation of phonons 2.5605 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0170 Disk read/write operations to scratch files 0.0014 Symmetry generation of equivalent positions 0.0008 -------------------------------------------------------------------------------- Total CPU time 2.5828 -------------------------------------------------------------------------------- Job Finished at 15:30.08 21st December 2016 ******************************************* gulp < ./example45.gin | tee ./example45.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * eigenvectors - output phonon eigenvectors * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * nofrequency - suppress frequency output after phonon calculation * * noksymmetry - do not use Brillouin zone symmetry when generating k points * * makeEigenArrays - store all eigenvectors and frequencies after calculation * * PDF - calculate Pair Distribution Functions * * PDFcut - use frequency cut-offs in PDF as set in neutron block ******************************************************************************** * MgO potentials from P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996) * * Generate PDFs for MgO using only phonons contributions > wmin * * PDF code written by Elizabeth Cope (beth.cope@cantab.net) * * * * [Phonon information suppressed * * (remove nofreq to output standard information, add arrayfreq to output from * ******************************************************************************** Job Started at 15:30.08 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.200000 0.000000 0.000000 0.000000 4.200000 0.000000 0.000000 0.000000 4.200000 Cell parameters (Angstroms/Degrees): a = 4.2000 alpha = 90.0000 b = 4.2000 beta = 90.0000 c = 4.2000 gamma = 90.0000 Initial cell volume = 74.088000 Angs**3 Shrinking factors = 10 10 10 Temperature of configuration = 290.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 5 O c 0.500000 * 0.500000 * 0.500000 * 0.84819 1.000000 6 O c 0.500000 * 0.000000 * 0.000000 * 0.84819 1.000000 7 O c 0.000000 * 0.500000 * 0.000000 * 0.84819 1.000000 8 O c 0.000000 * 0.000000 * 0.500000 * 0.84819 1.000000 9 O s 0.500000 * 0.500000 * 0.500000 * -2.84819 1.000000 10 O s 0.500000 * 0.000000 * 0.000000 * -2.84819 1.000000 11 O s 0.000000 * 0.500000 * 0.000000 * -2.84819 1.000000 12 O s 0.000000 * 0.000000 * 0.500000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 -0.450000 -0.450000 -0.450000 0.0010 2 -0.450000 -0.450000 -0.350000 0.0010 3 -0.450000 -0.450000 -0.250000 0.0010 4 -0.450000 -0.450000 -0.150000 0.0010 5 -0.450000 -0.450000 -0.050000 0.0010 6 -0.450000 -0.450000 0.050000 0.0010 7 -0.450000 -0.450000 0.150000 0.0010 8 -0.450000 -0.450000 0.250000 0.0010 9 -0.450000 -0.450000 0.350000 0.0010 10 -0.450000 -0.450000 0.450000 0.0010 11 -0.450000 -0.350000 -0.450000 0.0010 12 -0.450000 -0.350000 -0.350000 0.0010 13 -0.450000 -0.350000 -0.250000 0.0010 14 -0.450000 -0.350000 -0.150000 0.0010 15 -0.450000 -0.350000 -0.050000 0.0010 16 -0.450000 -0.350000 0.050000 0.0010 17 -0.450000 -0.350000 0.150000 0.0010 18 -0.450000 -0.350000 0.250000 0.0010 19 -0.450000 -0.350000 0.350000 0.0010 20 -0.450000 -0.350000 0.450000 0.0010 21 -0.450000 -0.250000 -0.450000 0.0010 22 -0.450000 -0.250000 -0.350000 0.0010 23 -0.450000 -0.250000 -0.250000 0.0010 24 -0.450000 -0.250000 -0.150000 0.0010 25 -0.450000 -0.250000 -0.050000 0.0010 26 -0.450000 -0.250000 0.050000 0.0010 27 -0.450000 -0.250000 0.150000 0.0010 28 -0.450000 -0.250000 0.250000 0.0010 29 -0.450000 -0.250000 0.350000 0.0010 30 -0.450000 -0.250000 0.450000 0.0010 31 -0.450000 -0.150000 -0.450000 0.0010 32 -0.450000 -0.150000 -0.350000 0.0010 33 -0.450000 -0.150000 -0.250000 0.0010 34 -0.450000 -0.150000 -0.150000 0.0010 35 -0.450000 -0.150000 -0.050000 0.0010 36 -0.450000 -0.150000 0.050000 0.0010 37 -0.450000 -0.150000 0.150000 0.0010 38 -0.450000 -0.150000 0.250000 0.0010 39 -0.450000 -0.150000 0.350000 0.0010 40 -0.450000 -0.150000 0.450000 0.0010 41 -0.450000 -0.050000 -0.450000 0.0010 42 -0.450000 -0.050000 -0.350000 0.0010 43 -0.450000 -0.050000 -0.250000 0.0010 44 -0.450000 -0.050000 -0.150000 0.0010 45 -0.450000 -0.050000 -0.050000 0.0010 46 -0.450000 -0.050000 0.050000 0.0010 47 -0.450000 -0.050000 0.150000 0.0010 48 -0.450000 -0.050000 0.250000 0.0010 49 -0.450000 -0.050000 0.350000 0.0010 50 -0.450000 -0.050000 0.450000 0.0010 51 -0.450000 0.050000 -0.450000 0.0010 52 -0.450000 0.050000 -0.350000 0.0010 53 -0.450000 0.050000 -0.250000 0.0010 54 -0.450000 0.050000 -0.150000 0.0010 55 -0.450000 0.050000 -0.050000 0.0010 56 -0.450000 0.050000 0.050000 0.0010 57 -0.450000 0.050000 0.150000 0.0010 58 -0.450000 0.050000 0.250000 0.0010 59 -0.450000 0.050000 0.350000 0.0010 60 -0.450000 0.050000 0.450000 0.0010 61 -0.450000 0.150000 -0.450000 0.0010 62 -0.450000 0.150000 -0.350000 0.0010 63 -0.450000 0.150000 -0.250000 0.0010 64 -0.450000 0.150000 -0.150000 0.0010 65 -0.450000 0.150000 -0.050000 0.0010 66 -0.450000 0.150000 0.050000 0.0010 67 -0.450000 0.150000 0.150000 0.0010 68 -0.450000 0.150000 0.250000 0.0010 69 -0.450000 0.150000 0.350000 0.0010 70 -0.450000 0.150000 0.450000 0.0010 71 -0.450000 0.250000 -0.450000 0.0010 72 -0.450000 0.250000 -0.350000 0.0010 73 -0.450000 0.250000 -0.250000 0.0010 74 -0.450000 0.250000 -0.150000 0.0010 75 -0.450000 0.250000 -0.050000 0.0010 76 -0.450000 0.250000 0.050000 0.0010 77 -0.450000 0.250000 0.150000 0.0010 78 -0.450000 0.250000 0.250000 0.0010 79 -0.450000 0.250000 0.350000 0.0010 80 -0.450000 0.250000 0.450000 0.0010 81 -0.450000 0.350000 -0.450000 0.0010 82 -0.450000 0.350000 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-0.150000 0.350000 0.0010 840 0.350000 -0.150000 0.450000 0.0010 841 0.350000 -0.050000 -0.450000 0.0010 842 0.350000 -0.050000 -0.350000 0.0010 843 0.350000 -0.050000 -0.250000 0.0010 844 0.350000 -0.050000 -0.150000 0.0010 845 0.350000 -0.050000 -0.050000 0.0010 846 0.350000 -0.050000 0.050000 0.0010 847 0.350000 -0.050000 0.150000 0.0010 848 0.350000 -0.050000 0.250000 0.0010 849 0.350000 -0.050000 0.350000 0.0010 850 0.350000 -0.050000 0.450000 0.0010 851 0.350000 0.050000 -0.450000 0.0010 852 0.350000 0.050000 -0.350000 0.0010 853 0.350000 0.050000 -0.250000 0.0010 854 0.350000 0.050000 -0.150000 0.0010 855 0.350000 0.050000 -0.050000 0.0010 856 0.350000 0.050000 0.050000 0.0010 857 0.350000 0.050000 0.150000 0.0010 858 0.350000 0.050000 0.250000 0.0010 859 0.350000 0.050000 0.350000 0.0010 860 0.350000 0.050000 0.450000 0.0010 861 0.350000 0.150000 -0.450000 0.0010 862 0.350000 0.150000 -0.350000 0.0010 863 0.350000 0.150000 -0.250000 0.0010 864 0.350000 0.150000 -0.150000 0.0010 865 0.350000 0.150000 -0.050000 0.0010 866 0.350000 0.150000 0.050000 0.0010 867 0.350000 0.150000 0.150000 0.0010 868 0.350000 0.150000 0.250000 0.0010 869 0.350000 0.150000 0.350000 0.0010 870 0.350000 0.150000 0.450000 0.0010 871 0.350000 0.250000 -0.450000 0.0010 872 0.350000 0.250000 -0.350000 0.0010 873 0.350000 0.250000 -0.250000 0.0010 874 0.350000 0.250000 -0.150000 0.0010 875 0.350000 0.250000 -0.050000 0.0010 876 0.350000 0.250000 0.050000 0.0010 877 0.350000 0.250000 0.150000 0.0010 878 0.350000 0.250000 0.250000 0.0010 879 0.350000 0.250000 0.350000 0.0010 880 0.350000 0.250000 0.450000 0.0010 881 0.350000 0.350000 -0.450000 0.0010 882 0.350000 0.350000 -0.350000 0.0010 883 0.350000 0.350000 -0.250000 0.0010 884 0.350000 0.350000 -0.150000 0.0010 885 0.350000 0.350000 -0.050000 0.0010 886 0.350000 0.350000 0.050000 0.0010 887 0.350000 0.350000 0.150000 0.0010 888 0.350000 0.350000 0.250000 0.0010 889 0.350000 0.350000 0.350000 0.0010 890 0.350000 0.350000 0.450000 0.0010 891 0.350000 0.450000 -0.450000 0.0010 892 0.350000 0.450000 -0.350000 0.0010 893 0.350000 0.450000 -0.250000 0.0010 894 0.350000 0.450000 -0.150000 0.0010 895 0.350000 0.450000 -0.050000 0.0010 896 0.350000 0.450000 0.050000 0.0010 897 0.350000 0.450000 0.150000 0.0010 898 0.350000 0.450000 0.250000 0.0010 899 0.350000 0.450000 0.350000 0.0010 900 0.350000 0.450000 0.450000 0.0010 901 0.450000 -0.450000 -0.450000 0.0010 902 0.450000 -0.450000 -0.350000 0.0010 903 0.450000 -0.450000 -0.250000 0.0010 904 0.450000 -0.450000 -0.150000 0.0010 905 0.450000 -0.450000 -0.050000 0.0010 906 0.450000 -0.450000 0.050000 0.0010 907 0.450000 -0.450000 0.150000 0.0010 908 0.450000 -0.450000 0.250000 0.0010 909 0.450000 -0.450000 0.350000 0.0010 910 0.450000 -0.450000 0.450000 0.0010 911 0.450000 -0.350000 -0.450000 0.0010 912 0.450000 -0.350000 -0.350000 0.0010 913 0.450000 -0.350000 -0.250000 0.0010 914 0.450000 -0.350000 -0.150000 0.0010 915 0.450000 -0.350000 -0.050000 0.0010 916 0.450000 -0.350000 0.050000 0.0010 917 0.450000 -0.350000 0.150000 0.0010 918 0.450000 -0.350000 0.250000 0.0010 919 0.450000 -0.350000 0.350000 0.0010 920 0.450000 -0.350000 0.450000 0.0010 921 0.450000 -0.250000 -0.450000 0.0010 922 0.450000 -0.250000 -0.350000 0.0010 923 0.450000 -0.250000 -0.250000 0.0010 924 0.450000 -0.250000 -0.150000 0.0010 925 0.450000 -0.250000 -0.050000 0.0010 926 0.450000 -0.250000 0.050000 0.0010 927 0.450000 -0.250000 0.150000 0.0010 928 0.450000 -0.250000 0.250000 0.0010 929 0.450000 -0.250000 0.350000 0.0010 930 0.450000 -0.250000 0.450000 0.0010 931 0.450000 -0.150000 -0.450000 0.0010 932 0.450000 -0.150000 -0.350000 0.0010 933 0.450000 -0.150000 -0.250000 0.0010 934 0.450000 -0.150000 -0.150000 0.0010 935 0.450000 -0.150000 -0.050000 0.0010 936 0.450000 -0.150000 0.050000 0.0010 937 0.450000 -0.150000 0.150000 0.0010 938 0.450000 -0.150000 0.250000 0.0010 939 0.450000 -0.150000 0.350000 0.0010 940 0.450000 -0.150000 0.450000 0.0010 941 0.450000 -0.050000 -0.450000 0.0010 942 0.450000 -0.050000 -0.350000 0.0010 943 0.450000 -0.050000 -0.250000 0.0010 944 0.450000 -0.050000 -0.150000 0.0010 945 0.450000 -0.050000 -0.050000 0.0010 946 0.450000 -0.050000 0.050000 0.0010 947 0.450000 -0.050000 0.150000 0.0010 948 0.450000 -0.050000 0.250000 0.0010 949 0.450000 -0.050000 0.350000 0.0010 950 0.450000 -0.050000 0.450000 0.0010 951 0.450000 0.050000 -0.450000 0.0010 952 0.450000 0.050000 -0.350000 0.0010 953 0.450000 0.050000 -0.250000 0.0010 954 0.450000 0.050000 -0.150000 0.0010 955 0.450000 0.050000 -0.050000 0.0010 956 0.450000 0.050000 0.050000 0.0010 957 0.450000 0.050000 0.150000 0.0010 958 0.450000 0.050000 0.250000 0.0010 959 0.450000 0.050000 0.350000 0.0010 960 0.450000 0.050000 0.450000 0.0010 961 0.450000 0.150000 -0.450000 0.0010 962 0.450000 0.150000 -0.350000 0.0010 963 0.450000 0.150000 -0.250000 0.0010 964 0.450000 0.150000 -0.150000 0.0010 965 0.450000 0.150000 -0.050000 0.0010 966 0.450000 0.150000 0.050000 0.0010 967 0.450000 0.150000 0.150000 0.0010 968 0.450000 0.150000 0.250000 0.0010 969 0.450000 0.150000 0.350000 0.0010 970 0.450000 0.150000 0.450000 0.0010 971 0.450000 0.250000 -0.450000 0.0010 972 0.450000 0.250000 -0.350000 0.0010 973 0.450000 0.250000 -0.250000 0.0010 974 0.450000 0.250000 -0.150000 0.0010 975 0.450000 0.250000 -0.050000 0.0010 976 0.450000 0.250000 0.050000 0.0010 977 0.450000 0.250000 0.150000 0.0010 978 0.450000 0.250000 0.250000 0.0010 979 0.450000 0.250000 0.350000 0.0010 980 0.450000 0.250000 0.450000 0.0010 981 0.450000 0.350000 -0.450000 0.0010 982 0.450000 0.350000 -0.350000 0.0010 983 0.450000 0.350000 -0.250000 0.0010 984 0.450000 0.350000 -0.150000 0.0010 985 0.450000 0.350000 -0.050000 0.0010 986 0.450000 0.350000 0.050000 0.0010 987 0.450000 0.350000 0.150000 0.0010 988 0.450000 0.350000 0.250000 0.0010 989 0.450000 0.350000 0.350000 0.0010 990 0.450000 0.350000 0.450000 0.0010 991 0.450000 0.450000 -0.450000 0.0010 992 0.450000 0.450000 -0.350000 0.0010 993 0.450000 0.450000 -0.250000 0.0010 994 0.450000 0.450000 -0.150000 0.0010 995 0.450000 0.450000 -0.050000 0.0010 996 0.450000 0.450000 0.050000 0.0010 997 0.450000 0.450000 0.150000 0.0010 998 0.450000 0.450000 0.250000 0.0010 999 0.450000 0.450000 0.350000 0.0010 1000 0.450000 0.450000 0.450000 0.0010 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Species output for PDF data: -------------------------------------------------------------------------------- Species Type bbar sigma_inc sigma_coh (Angs) (Angs^2) (Angs^2) -------------------------------------------------------------------------------- Mg Core 0.5375E-04 0.7950E-09 0.3631E-07 O Core 0.5803E-04 0.2987E-11 0.4232E-07 O Shell 0.5803E-04 0.2987E-11 0.4232E-07 -------------------------------------------------------------------------------- ******************************************************************************** * PDF Input Settings * ******************************************************************************** Pair Distribution Function to be calculated up to 5.0000 A 500 rbins to be used. wmin = 5.00000000000000 THz Converting to internal frequency units: wmin = 31415926535897.9 rad/s ******************************************************************************** Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 Mg c O s Buckingham 0.143E+04 0.295 0.00 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 27.64720580 eV Monopole - monopole (real) = -57.50947555 eV Monopole - monopole (recip)= -134.22010884 eV Monopole - monopole (total)= -191.72958439 eV Dispersion (real+recip) = -1.17463433 eV -------------------------------------------------------------------------------- Total lattice energy = -165.25701292 eV -------------------------------------------------------------------------------- Total lattice energy = -15944.7756 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 39 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.020 ** Hessian calculated ** Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.026 **** Optimisation achieved **** Final energy = -165.25710977 eV Final Gnorm = 0.00000001 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 27.73465747 eV Monopole - monopole (real) = -57.53480374 eV Monopole - monopole (recip)= -134.27922177 eV Monopole - monopole (total)= -191.81402551 eV Dispersion (real+recip) = -1.17774172 eV -------------------------------------------------------------------------------- Total lattice energy = -165.25710977 eV -------------------------------------------------------------------------------- Total lattice energy = -15944.7849 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 0.500000 0.500000 0.000000 3 Mg c 0.500000 0.000000 0.500000 0.000000 4 Mg c 0.500000 0.500000 0.000000 0.000000 5 O c 0.500000 0.500000 0.500000 0.000000 6 O c 0.500000 0.000000 0.000000 0.000000 7 O c 0.000000 0.500000 0.000000 0.000000 8 O c 0.000000 0.000000 0.500000 0.000000 9 O s 0.500000 0.500000 0.500000 0.000000 10 O s 0.500000 0.000000 0.000000 0.000000 11 O s 0.000000 0.500000 0.000000 0.000000 12 O s 0.000000 0.000000 0.500000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.198151 0.000000 0.000000 0.000000 4.198151 0.000000 0.000000 0.000000 4.198151 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.198151 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.198151 Angstrom dE/de2(yy) 0.000000 eV/strain c 4.198151 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain gamma 90.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 73.990197 Angs**3 Density of cell = 3.618717 g/cm**3 Non-primitive cell volume = 73.990197 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 -0.000000 0.000000 0.000000 3 Mg c -0.000000 0.000000 0.000000 0.000000 4 Mg c -0.000000 -0.000000 0.000000 0.000000 5 O c -0.000000 0.000000 -0.000000 0.000000 6 O c -0.000000 -0.000000 -0.000000 0.000000 7 O c 0.000000 0.000000 -0.000000 0.000000 8 O c 0.000000 -0.000000 0.000000 0.000000 9 O s -0.000000 -0.000000 -0.000000 0.000000 10 O s -0.000000 0.000000 -0.000000 0.000000 11 O s 0.000000 -0.000000 -0.000000 0.000000 12 O s 0.000000 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 -0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 2 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 0.0000 z -0.0000 0.0000 1.9739 ------------------------------------------------------------------------------- 3 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 4 Mg x 1.9739 -0.0000 -0.0000 y 0.0000 1.9739 0.0000 z 0.0000 0.0000 1.9739 ------------------------------------------------------------------------------- 5 O x -1.9739 -0.0000 0.0000 y -0.0000 -1.9739 0.0000 z 0.0000 0.0000 -1.9739 ------------------------------------------------------------------------------- 6 O x -1.9739 -0.0000 0.0000 y 0.0000 -1.9739 -0.0000 z 0.0000 -0.0000 -1.9739 ------------------------------------------------------------------------------- 7 O x -1.9739 -0.0000 -0.0000 y -0.0000 -1.9739 0.0000 z -0.0000 0.0000 -1.9739 ------------------------------------------------------------------------------- 8 O x -1.9739 -0.0000 -0.0000 y -0.0000 -1.9739 -0.0000 z -0.0000 -0.0000 -1.9739 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 393.2303 164.2507 164.2507 -0.0000 -0.0000 0.0000 2 164.2507 393.2303 164.2507 -0.0000 0.0000 0.0000 3 164.2507 164.2507 393.2303 -0.0000 -0.0000 0.0000 4 -0.0000 -0.0000 -0.0000 164.2507 0.0000 -0.0000 5 -0.0000 0.0000 -0.0000 0.0000 164.2507 -0.0000 6 0.0000 0.0000 0.0000 -0.0000 -0.0000 164.2507 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003373 -0.000994 -0.000994 0.000000 0.000000 -0.000000 2 -0.000994 0.003373 -0.000994 -0.000000 -0.000000 -0.000000 3 -0.000994 -0.000994 0.003373 -0.000000 0.000000 0.000000 4 0.000000 -0.000000 -0.000000 0.006088 -0.000000 0.000000 5 0.000000 -0.000000 0.000000 -0.000000 0.006088 0.000000 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.006088 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 240.57728 240.57728 240.57728 Shear Modulus (GPa) = 139.92448 144.34637 142.13542 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.21827 6.31576 6.26720 Velocity P-wave (km/s) = 10.86449 10.93922 10.90192 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00415667 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 296.44389 296.44389 296.44389 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.29463 0.29463 Poissons Ratio (y) = 0.29463 0.29463 Poissons Ratio (z) = 0.29463 0.29463 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 z -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 y -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 z 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 8.37439 0.00000 -0.00000 y 0.00000 8.37439 0.00000 z -0.00000 0.00000 8.37439 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.17284 0.00000 -0.00000 y 0.00000 2.17284 0.00000 z -0.00000 0.00000 2.17284 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.89385 2 = 2.89385 3 = 2.89385 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.47406 2 = 1.47406 3 = 1.47406 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1000 -------------------------------------------------------------------------------- Start of PDF calculation -------------------------------------------------------------------------------- PDF peak widths being written to example45.wid PDF information: Maximum radius = 5.000 Ang Number density = 0.108 Ang(^-3) (Sum{c_i bbar_i} )^2 = 0.3124E-08 Mg_Mg partial c_ic_j = 0.2500 O_Mg partial c_ic_j = 0.5000 O_O partial c_ic_j = 0.2500 Using primitive cell parameters 4.1982 4.1982 4.1982 Testing primitive vectors with x,y,z=-(n+1) to n, n= 2 Partial weightings: partial 1 ( Mg Mg): w_ij = 0.9249,n = 16,cicjbibj = 0.722266E-09 partial 2 ( O Mg): w_ij = 0.9985,n = 32,cicjbibj = 0.155956E-08 partial 3 ( O O): w_ij = 1.0780,n = 16,cicjbibj = 0.841870E-09 Width output to file complete PDF statistics: Maximum width^2 was 0.6320E-02 Ang^2 Number of pairs 448 Angular frequency range used: 0.321606E+14 to 0.153661E+15 rad/s 0.511852E+01 to 0.244559E+02 THz PDF output being written to example45.pdfs partial PDF output 1 being written to example45_1_Mg_Mg.pdfs partial PDF output 2 being written to example45_2_O_Mg.pdfs partial PDF output 3 being written to example45_3_O_O.pdfs -------------------------------------------------------------------------------- End of PDF calculation -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 290.000 K -------------------------------------------------------------------------------- Zero point energy = 0.647369 eV Entropy = 0.000960 eV/K = 92.615956 J/(mol.K) Helmholtz free-energy = -164.705511 eV = -15891.562650 kJmol-1 Free energy (equipartition) = -164.826425 eV - T*S (equipartition) = -0.169081 eV Uvib (equipartition) = 0.599767 eV Mean kinetic energy = 0.414985 eV Heat capacity - const volume = 0.001417 eV/K = 136.735411 J/(mol.K) -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 12.74627 | 0.000 25.49255 | 0.000 38.23882 | 0.001 50.98509 | 0.000 63.73136 | 0.000 76.47764 |** 0.002 89.22391 | 0.001 101.97018 | 0.001 114.71646 | 0.001 127.46273 |*** 0.004 140.20900 |* 0.002 152.95528 |*** 0.004 165.70155 |** 0.003 178.44782 |**** 0.005 191.19409 |******** 0.009 203.94037 |** 0.003 216.68664 |******** 0.009 229.43291 |********* 0.010 242.17919 |********** 0.011 254.92546 |*************** 0.016 267.67173 |****************** 0.019 280.41800 |*************** 0.016 293.16428 |***************************************** 0.043 305.91055 |*********************************** 0.037 318.65682 |************************* 0.026 331.40310 |**************************** 0.030 344.14937 |****************** 0.019 356.89564 |*************************** 0.029 369.64192 |************************************ 0.038 382.38819 |******************************************* 0.046 395.13446 |*************************************** 0.041 407.88073 |************************************************************ 0.062 420.62701 |*********************************************** 0.049 433.37328 |******************************************* 0.045 446.11955 |*************************************************** 0.054 458.86583 |********************************* 0.035 471.61210 |***************************************** 0.043 484.35837 |*********************************************** 0.049 497.10464 |*************** 0.016 509.85092 |************ 0.013 522.59719 |************* 0.014 535.34346 |********* 0.010 548.08974 |*************** 0.016 560.83601 |*********** 0.012 573.58228 |************** 0.015 586.32856 |************** 0.015 599.07483 |************ 0.013 611.82110 |********** 0.011 624.56737 |********* 0.010 637.31365 |****** 0.007 650.05992 |******** 0.009 662.80619 |********* 0.010 675.55247 |******** 0.009 688.29874 |******** 0.008 701.04501 |********** 0.011 713.79128 | 0.001 726.53756 |********* 0.010 739.28383 |****** 0.006 752.03010 |** 0.003 764.77638 |******** 0.009 777.52265 |** 0.002 790.26892 |*** 0.004 803.01520 |** 0.003 -------------------------------------------------------------------------------- Time to end of optimisation = 2.6639 seconds Peak dynamic memory used = 0.93 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.6264 Calculation of real space energy and derivatives 0.8348 Calculation of phonons 2.6273 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0134 Disk read/write operations to scratch files 0.0004 Symmetry generation of equivalent positions 0.0018 -------------------------------------------------------------------------------- Total CPU time 2.6640 -------------------------------------------------------------------------------- Job Finished at 15:30.11 21st December 2016 ******************************************* gulp < ./example46.gin | tee ./example46.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** Copying current pdf block settings to all configurations * optimise - perform optimisation run * * conv - constant volume calculation * * phonon - calculate phonons for final geometry * * eigenvectors - output phonon eigenvectors * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * nofrequency - suppress frequency output after phonon calculation * * noksymmetry - do not use Brillouin zone symmetry when generating k points * * nokpoints - do not print out list of k points * * makeEigenArrays - store all eigenvectors and frequencies after calculation * * coreinfo - output atomic information for "cores" used * * in phonon calculations * * PDF - calculate Pair Distribution Functions * * nowidth - suppress output of peak widths for PDFs * * nopartial - suppress output of partial Pair Distribution Functions * ******************************************************************************** * MT Dove fitted potentials for Ca/Sr titanates used for multiple configuratio * * Both partial and width output is suppressed. * * This is a test file, so small shrink factors have been used. * * Convergence of phonon properties with k points has NOT been achieved * ******************************************************************************** Job Started at 15:30.11 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 4 ******************************************************************************** * Input for Configuration = 1 : Ca0.25Sr0.75TiO3 * ******************************************************************************** Formula = CaSr3Ti4O12 Number of irreducible atoms/shells = 36 Total number atoms/shells = 36 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.470000 0.000000 0.000000 0.000000 5.470000 0.000000 0.000000 0.000000 7.730000 Cell parameters (Angstroms/Degrees): a = 5.4700 alpha = 90.0000 b = 5.4700 beta = 90.0000 c = 7.7300 gamma = 90.0000 Initial cell volume = 231.288557 Angs**3 Shrinking factors = 2 2 2 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ca c 0.950000 * 0.263000 * 0.250000 2.00000 0.250000 2 Ca c 0.450000 * 0.737000 * 0.750000 * 2.00000 0.250000 3 Sr c 0.950000 0.263000 0.250000 2.00000 0.750000 4 Sr c 0.450000 0.737000 0.750000 2.00000 0.750000 5 Ca c 0.446000 * 0.760000 * 0.250000 * 2.00000 0.250000 6 Ca c 0.946000 * 0.240000 * 0.750000 * 2.00000 0.250000 7 Sr c 0.446000 0.760000 0.250000 2.00000 0.750000 8 Sr c 0.946000 0.240000 0.750000 2.00000 0.750000 9 Ti c 0.965000 * 0.749000 * 0.999000 * 4.00000 1.000000 10 Ti c 0.465000 * 0.251000 * 0.001000 * 4.00000 1.000000 11 Ti c 0.465000 * 0.251000 * 0.499000 * 4.00000 1.000000 12 Ti c 0.965000 * 0.749000 * 0.501000 * 4.00000 1.000000 13 O1 c 0.910000 * 0.746000 * 0.250000 * 0.84819 1.000000 14 O1 c 0.410000 * 0.254000 * 0.750000 * 0.84819 1.000000 15 O2 c 0.172000 * 0.031000 * 0.027000 * 0.84819 1.000000 16 O2 c 0.672000 * 0.969000 * 0.973000 * 0.84819 1.000000 17 O2 c 0.672000 * 0.969000 * 0.527000 * 0.84819 1.000000 18 O2 c 0.172000 * 0.031000 * 0.473000 * 0.84819 1.000000 19 O3 c 0.006000 * 0.757000 * 0.750000 * 0.84819 1.000000 20 O3 c 0.506000 * 0.243000 * 0.250000 * 0.84819 1.000000 21 O4 c 0.719000 * 0.485000 * 0.976000 * 0.84819 1.000000 22 O4 c 0.219000 * 0.515000 * 0.024000 * 0.84819 1.000000 23 O4 c 0.219000 * 0.515000 * 0.476000 * 0.84819 1.000000 24 O4 c 0.719000 * 0.485000 * 0.524000 * 0.84819 1.000000 25 O1 s 0.910000 * 0.746000 * 0.250000 * -2.84819 1.000000 26 O1 s 0.410000 * 0.254000 * 0.750000 * -2.84819 1.000000 27 O2 s 0.172000 * 0.031000 * 0.027000 * -2.84819 1.000000 28 O2 s 0.672000 * 0.969000 * 0.973000 * -2.84819 1.000000 29 O2 s 0.672000 * 0.969000 * 0.527000 * -2.84819 1.000000 30 O2 s 0.172000 * 0.031000 * 0.473000 * -2.84819 1.000000 31 O3 s 0.006000 * 0.757000 * 0.750000 * -2.84819 1.000000 32 O3 s 0.506000 * 0.243000 * 0.250000 * -2.84819 1.000000 33 O4 s 0.719000 * 0.485000 * 0.976000 * -2.84819 1.000000 34 O4 s 0.219000 * 0.515000 * 0.024000 * -2.84819 1.000000 35 O4 s 0.219000 * 0.515000 * 0.476000 * -2.84819 1.000000 36 O4 s 0.719000 * 0.485000 * 0.524000 * -2.84819 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 1 x 3 x 1.00000 0.0000 2 1 y 3 y 1.00000 0.0000 3 1 z 3 z 1.00000 0.0000 4 2 x 4 x 1.00000 0.0000 5 2 y 4 y 1.00000 0.0000 6 2 z 4 z 1.00000 0.0000 7 5 x 7 x 1.00000 0.0000 8 5 y 7 y 1.00000 0.0000 9 5 z 7 z 1.00000 0.0000 10 6 x 8 x 1.00000 0.0000 11 6 y 8 y 1.00000 0.0000 12 6 z 8 z 1.00000 0.0000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * Input for Configuration = 2 : CaSr(TiO3)2 * ******************************************************************************** Formula = Ca2Sr2Ti4O12 Number of irreducible atoms/shells = 32 Total number atoms/shells = 32 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.470000 0.000000 0.000000 0.000000 5.470000 0.000000 0.000000 0.000000 7.730000 Cell parameters (Angstroms/Degrees): a = 5.4700 alpha = 90.0000 b = 5.4700 beta = 90.0000 c = 7.7300 gamma = 90.0000 Initial cell volume = 231.288557 Angs**3 Shrinking factors = 2 2 2 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ca c 0.950000 0.263000 0.250000 2.00000 1.000000 2 Ca c 0.450000 * 0.737000 * 0.750000 * 2.00000 1.000000 3 Sr c 0.446000 * 0.760000 * 0.250000 * 2.00000 1.000000 4 Sr c 0.946000 * 0.240000 * 0.750000 * 2.00000 1.000000 5 Ti c 0.965000 * 0.749000 * 0.999000 * 4.00000 1.000000 6 Ti c 0.465000 * 0.251000 * 0.001000 * 4.00000 1.000000 7 Ti c 0.465000 * 0.251000 * 0.499000 * 4.00000 1.000000 8 Ti c 0.965000 * 0.749000 * 0.501000 * 4.00000 1.000000 9 O1 c 0.910000 * 0.746000 * 0.250000 * 0.84819 1.000000 10 O1 c 0.410000 * 0.254000 * 0.750000 * 0.84819 1.000000 11 O2 c 0.172000 * 0.031000 * 0.027000 * 0.84819 1.000000 12 O2 c 0.672000 * 0.969000 * 0.973000 * 0.84819 1.000000 13 O2 c 0.672000 * 0.969000 * 0.527000 * 0.84819 1.000000 14 O2 c 0.172000 * 0.031000 * 0.473000 * 0.84819 1.000000 15 O3 c 0.006000 * 0.757000 * 0.750000 * 0.84819 1.000000 16 O3 c 0.506000 * 0.243000 * 0.250000 * 0.84819 1.000000 17 O4 c 0.719000 * 0.485000 * 0.976000 * 0.84819 1.000000 18 O4 c 0.219000 * 0.515000 * 0.024000 * 0.84819 1.000000 19 O4 c 0.219000 * 0.515000 * 0.476000 * 0.84819 1.000000 20 O4 c 0.719000 * 0.485000 * 0.524000 * 0.84819 1.000000 21 O1 s 0.910000 * 0.746000 * 0.250000 * -2.84819 1.000000 22 O1 s 0.410000 * 0.254000 * 0.750000 * -2.84819 1.000000 23 O2 s 0.172000 * 0.031000 * 0.027000 * -2.84819 1.000000 24 O2 s 0.672000 * 0.969000 * 0.973000 * -2.84819 1.000000 25 O2 s 0.672000 * 0.969000 * 0.527000 * -2.84819 1.000000 26 O2 s 0.172000 * 0.031000 * 0.473000 * -2.84819 1.000000 27 O3 s 0.006000 * 0.757000 * 0.750000 * -2.84819 1.000000 28 O3 s 0.506000 * 0.243000 * 0.250000 * -2.84819 1.000000 29 O4 s 0.719000 * 0.485000 * 0.976000 * -2.84819 1.000000 30 O4 s 0.219000 * 0.515000 * 0.024000 * -2.84819 1.000000 31 O4 s 0.219000 * 0.515000 * 0.476000 * -2.84819 1.000000 32 O4 s 0.719000 * 0.485000 * 0.524000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * Input for Configuration = 3 : Ca0.75Sr0.25TiO3 * ******************************************************************************** Formula = Ca3SrTi4O12 Number of irreducible atoms/shells = 36 Total number atoms/shells = 36 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.470000 0.000000 0.000000 0.000000 5.470000 0.000000 0.000000 0.000000 7.730000 Cell parameters (Angstroms/Degrees): a = 5.4700 alpha = 90.0000 b = 5.4700 beta = 90.0000 c = 7.7300 gamma = 90.0000 Initial cell volume = 231.288557 Angs**3 Shrinking factors = 2 2 2 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ca c 0.950000 * 0.263000 * 0.250000 2.00000 0.750000 2 Ca c 0.450000 * 0.737000 * 0.750000 * 2.00000 0.750000 3 Sr c 0.950000 0.263000 0.250000 2.00000 0.250000 4 Sr c 0.450000 0.737000 0.750000 2.00000 0.250000 5 Ca c 0.446000 * 0.760000 * 0.250000 * 2.00000 0.750000 6 Ca c 0.946000 * 0.240000 * 0.750000 * 2.00000 0.750000 7 Sr c 0.446000 0.760000 0.250000 2.00000 0.250000 8 Sr c 0.946000 0.240000 0.750000 2.00000 0.250000 9 Ti c 0.965000 * 0.749000 * 0.999000 * 4.00000 1.000000 10 Ti c 0.465000 * 0.251000 * 0.001000 * 4.00000 1.000000 11 Ti c 0.465000 * 0.251000 * 0.499000 * 4.00000 1.000000 12 Ti c 0.965000 * 0.749000 * 0.501000 * 4.00000 1.000000 13 O1 c 0.910000 * 0.746000 * 0.250000 * 0.84819 1.000000 14 O1 c 0.410000 * 0.254000 * 0.750000 * 0.84819 1.000000 15 O2 c 0.172000 * 0.031000 * 0.027000 * 0.84819 1.000000 16 O2 c 0.672000 * 0.969000 * 0.973000 * 0.84819 1.000000 17 O2 c 0.672000 * 0.969000 * 0.527000 * 0.84819 1.000000 18 O2 c 0.172000 * 0.031000 * 0.473000 * 0.84819 1.000000 19 O3 c 0.006000 * 0.757000 * 0.750000 * 0.84819 1.000000 20 O3 c 0.506000 * 0.243000 * 0.250000 * 0.84819 1.000000 21 O4 c 0.719000 * 0.485000 * 0.976000 * 0.84819 1.000000 22 O4 c 0.219000 * 0.515000 * 0.024000 * 0.84819 1.000000 23 O4 c 0.219000 * 0.515000 * 0.476000 * 0.84819 1.000000 24 O4 c 0.719000 * 0.485000 * 0.524000 * 0.84819 1.000000 25 O1 s 0.910000 * 0.746000 * 0.250000 * -2.84819 1.000000 26 O1 s 0.410000 * 0.254000 * 0.750000 * -2.84819 1.000000 27 O2 s 0.172000 * 0.031000 * 0.027000 * -2.84819 1.000000 28 O2 s 0.672000 * 0.969000 * 0.973000 * -2.84819 1.000000 29 O2 s 0.672000 * 0.969000 * 0.527000 * -2.84819 1.000000 30 O2 s 0.172000 * 0.031000 * 0.473000 * -2.84819 1.000000 31 O3 s 0.006000 * 0.757000 * 0.750000 * -2.84819 1.000000 32 O3 s 0.506000 * 0.243000 * 0.250000 * -2.84819 1.000000 33 O4 s 0.719000 * 0.485000 * 0.976000 * -2.84819 1.000000 34 O4 s 0.219000 * 0.515000 * 0.024000 * -2.84819 1.000000 35 O4 s 0.219000 * 0.515000 * 0.476000 * -2.84819 1.000000 36 O4 s 0.719000 * 0.485000 * 0.524000 * -2.84819 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 1 x 3 x 1.00000 0.0000 2 1 y 3 y 1.00000 0.0000 3 1 z 3 z 1.00000 0.0000 4 2 x 4 x 1.00000 0.0000 5 2 y 4 y 1.00000 0.0000 6 2 z 4 z 1.00000 0.0000 7 5 x 7 x 1.00000 0.0000 8 5 y 7 y 1.00000 0.0000 9 5 z 7 z 1.00000 0.0000 10 6 x 8 x 1.00000 0.0000 11 6 y 8 y 1.00000 0.0000 12 6 z 8 z 1.00000 0.0000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * Input for Configuration = 4 : CaTiO3 * ******************************************************************************** Formula = Ca4Ti4O12 Number of irreducible atoms/shells = 32 Total number atoms/shells = 32 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.378500 0.000000 0.000000 0.000000 5.441900 0.000000 0.000000 0.000000 7.640000 Cell parameters (Angstroms/Degrees): a = 5.3785 alpha = 90.0000 b = 5.4419 beta = 90.0000 c = 7.6400 gamma = 90.0000 Initial cell volume = 223.617140 Angs**3 Shrinking factors = 2 2 2 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ca c 0.993000 0.033000 0.250000 2.00000 1.000000 2 Ca c 0.493000 * 0.467000 * 0.750000 * 2.00000 1.000000 3 Ca c 0.507000 * 0.533000 * 0.250000 * 2.00000 1.000000 4 Ca c 0.007000 * 0.967000 * 0.750000 * 2.00000 1.000000 5 Ti c 0.000000 * 0.500000 * 0.000000 * 4.00000 1.000000 6 Ti c 0.500000 * 0.000000 * 0.000000 * 4.00000 1.000000 7 Ti c 0.500000 * 0.000000 * 0.500000 * 4.00000 1.000000 8 Ti c 0.000000 * 0.500000 * 0.500000 * 4.00000 1.000000 9 O1 c 0.072000 * 0.489000 * 0.250000 * 0.84819 1.000000 10 O1 c 0.572000 * 0.011000 * 0.750000 * 0.84819 1.000000 11 O1 c 0.428000 * 0.989000 * 0.250000 * 0.84819 1.000000 12 O1 c 0.928000 * 0.511000 * 0.750000 * 0.84819 1.000000 13 O2 c 0.717000 * 0.284000 * 0.035000 * 0.84819 1.000000 14 O2 c 0.217000 * 0.216000 * 0.965000 * 0.84819 1.000000 15 O2 c 0.783000 * 0.784000 * 0.465000 * 0.84819 1.000000 16 O2 c 0.283000 * 0.716000 * 0.535000 * 0.84819 1.000000 17 O2 c 0.283000 * 0.716000 * 0.965000 * 0.84819 1.000000 18 O2 c 0.783000 * 0.784000 * 0.035000 * 0.84819 1.000000 19 O2 c 0.217000 * 0.216000 * 0.535000 * 0.84819 1.000000 20 O2 c 0.717000 * 0.284000 * 0.465000 * 0.84819 1.000000 21 O1 s 0.072000 * 0.489000 * 0.250000 * -2.84819 1.000000 22 O1 s 0.572000 * 0.011000 * 0.750000 * -2.84819 1.000000 23 O1 s 0.428000 * 0.989000 * 0.250000 * -2.84819 1.000000 24 O1 s 0.928000 * 0.511000 * 0.750000 * -2.84819 1.000000 25 O2 s 0.717000 * 0.284000 * 0.035000 * -2.84819 1.000000 26 O2 s 0.217000 * 0.216000 * 0.965000 * -2.84819 1.000000 27 O2 s 0.783000 * 0.784000 * 0.465000 * -2.84819 1.000000 28 O2 s 0.283000 * 0.716000 * 0.535000 * -2.84819 1.000000 29 O2 s 0.283000 * 0.716000 * 0.965000 * -2.84819 1.000000 30 O2 s 0.783000 * 0.784000 * 0.035000 * -2.84819 1.000000 31 O2 s 0.217000 * 0.216000 * 0.535000 * -2.84819 1.000000 32 O2 s 0.717000 * 0.284000 * 0.465000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Sr Core 38 87.62 2.000000 1.120 0.000 1.670 Ca Core 20 40.08 2.000000 0.990 0.000 2.750 Ti Core 22 47.88 4.000000 1.470 0.000 2.190 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Species output for PDF data: -------------------------------------------------------------------------------- Species Type bbar sigma_inc sigma_coh (Angs) (Angs^2) (Angs^2) -------------------------------------------------------------------------------- Sr Core 0.7020E-04 0.5724E-09 0.6193E-07 Ca Core 0.4760E-04 0.4276E-09 0.2847E-07 Ti Core -.3438E-04 0.2865E-07 0.1485E-07 O Core 0.5803E-04 0.2987E-11 0.4232E-07 O Shell 0.5803E-04 0.2987E-11 0.4232E-07 -------------------------------------------------------------------------------- ******************************************************************************** * PDF Input Settings * ******************************************************************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ADVICE : 'pdf all' option acts on all configurations !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************** * PDF parameters for each configuration * * Configuration 1 ******************************************************************************** Pair Distribution Function to be calculated up to 6.0000 A 300 rbins to be used. ******************************************************************************** * Configuration 2 ******************************************************************************** Pair Distribution Function to be calculated up to 6.0000 A 300 rbins to be used. ******************************************************************************** * Configuration 3 ******************************************************************************** Pair Distribution Function to be calculated up to 6.0000 A 300 rbins to be used. ******************************************************************************** * Configuration 4 ******************************************************************************** Pair Distribution Function to be calculated up to 6.0000 A 300 rbins to be used. ******************************************************************************** Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Sr c O s Buckingham 0.133E+05 0.240 0.00 0.00 0.000 10.000 Ti c O s Buckingham 0.253E+04 0.289 0.00 0.00 0.000 10.000 O s O s Buckingham 0.482E+06 0.149 27.9 0.00 0.000 10.000 Ca c O s Buckingham 0.227E+04 0.299 0.00 0.00 0.000 10.000 O c O s Spring (c-s) 58.2 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : Ca0.25Sr0.75TiO3 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 81.33507677 eV Monopole - monopole (real) = -333.31948584 eV Monopole - monopole (recip)= -400.64827490 eV Monopole - monopole (total)= -733.96776074 eV Dispersion (real+recip) = -3.87599781 eV -------------------------------------------------------------------------------- Total lattice energy = -656.50868178 eV -------------------------------------------------------------------------------- Total lattice energy = -63343.0521 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 95 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -656.508682 Gnorm: 0.738605 CPU: 0.039 ** Hessian calculated ** Cycle: 1 Energy: -657.479626 Gnorm: 0.321951 CPU: 0.060 ** Hessian calculated ** Cycle: 2 Energy: -657.761707 Gnorm: 0.148168 CPU: 0.092 Cycle: 3 Energy: -657.800701 Gnorm: 0.068897 CPU: 0.109 Cycle: 4 Energy: -657.812548 Gnorm: 0.053774 CPU: 0.128 Cycle: 5 Energy: -657.818404 Gnorm: 0.032944 CPU: 0.140 Cycle: 6 Energy: -657.820152 Gnorm: 0.021325 CPU: 0.149 ** Hessian calculated ** Cycle: 7 Energy: -657.820664 Gnorm: 0.006307 CPU: 0.166 Cycle: 8 Energy: -657.820726 Gnorm: 0.002966 CPU: 0.175 Cycle: 9 Energy: -657.820748 Gnorm: 0.002556 CPU: 0.184 Cycle: 10 Energy: -657.820764 Gnorm: 0.001866 CPU: 0.193 Cycle: 11 Energy: -657.820775 Gnorm: 0.001911 CPU: 0.203 Cycle: 12 Energy: -657.820788 Gnorm: 0.001666 CPU: 0.212 Cycle: 13 Energy: -657.820801 Gnorm: 0.001330 CPU: 0.221 Cycle: 14 Energy: -657.820807 Gnorm: 0.001530 CPU: 0.230 Cycle: 15 Energy: -657.820813 Gnorm: 0.001358 CPU: 0.240 Cycle: 16 Energy: -657.820816 Gnorm: 0.001266 CPU: 0.249 ** Hessian calculated ** Cycle: 17 Energy: -657.820817 Gnorm: 0.001069 CPU: 0.265 Cycle: 18 Energy: -657.820820 Gnorm: 0.000914 CPU: 0.274 Cycle: 19 Energy: -657.820824 Gnorm: 0.000954 CPU: 0.284 Cycle: 20 Energy: -657.820828 Gnorm: 0.001387 CPU: 0.293 Cycle: 21 Energy: -657.820833 Gnorm: 0.001481 CPU: 0.302 Cycle: 22 Energy: -657.820839 Gnorm: 0.001195 CPU: 0.311 Cycle: 23 Energy: -657.820844 Gnorm: 0.001270 CPU: 0.320 Cycle: 24 Energy: -657.820850 Gnorm: 0.001271 CPU: 0.330 Cycle: 25 Energy: -657.820858 Gnorm: 0.001451 CPU: 0.339 Cycle: 26 Energy: -657.820869 Gnorm: 0.001774 CPU: 0.348 ** Hessian calculated ** Cycle: 27 Energy: -657.820875 Gnorm: 0.001698 CPU: 0.365 Cycle: 28 Energy: -657.820879 Gnorm: 0.001108 CPU: 0.374 Cycle: 29 Energy: -657.820882 Gnorm: 0.000856 CPU: 0.383 Cycle: 30 Energy: -657.820885 Gnorm: 0.001175 CPU: 0.392 Cycle: 31 Energy: -657.820888 Gnorm: 0.000655 CPU: 0.401 Cycle: 32 Energy: -657.820889 Gnorm: 0.000687 CPU: 0.411 Cycle: 33 Energy: -657.820891 Gnorm: 0.000530 CPU: 0.420 Cycle: 34 Energy: -657.820891 Gnorm: 0.000490 CPU: 0.429 Cycle: 35 Energy: -657.820892 Gnorm: 0.000582 CPU: 0.438 Cycle: 36 Energy: -657.820893 Gnorm: 0.000603 CPU: 0.448 ** Hessian calculated ** Cycle: 37 Energy: -657.820894 Gnorm: 0.000475 CPU: 0.464 Cycle: 38 Energy: -657.820894 Gnorm: 0.000437 CPU: 0.473 Cycle: 39 Energy: -657.820895 Gnorm: 0.000552 CPU: 0.482 Cycle: 40 Energy: -657.820896 Gnorm: 0.000474 CPU: 0.492 Cycle: 41 Energy: -657.820896 Gnorm: 0.000579 CPU: 0.501 Cycle: 42 Energy: -657.820898 Gnorm: 0.000596 CPU: 0.510 Cycle: 43 Energy: -657.820899 Gnorm: 0.000632 CPU: 0.519 Cycle: 44 Energy: -657.820900 Gnorm: 0.000695 CPU: 0.529 Cycle: 45 Energy: -657.820902 Gnorm: 0.000758 CPU: 0.538 Cycle: 46 Energy: -657.820904 Gnorm: 0.000735 CPU: 0.547 ** Hessian calculated ** Cycle: 47 Energy: -657.820905 Gnorm: 0.000567 CPU: 0.564 Cycle: 48 Energy: -657.820906 Gnorm: 0.000476 CPU: 0.573 Cycle: 49 Energy: -657.820906 Gnorm: 0.000419 CPU: 0.582 Cycle: 50 Energy: -657.820907 Gnorm: 0.000465 CPU: 0.591 **** Optimisation achieved **** Final energy = -657.82090738 eV Final Gnorm = 0.00031959 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 83.64265409 eV Monopole - monopole (real) = -155.22483888 eV Monopole - monopole (recip)= -582.24168552 eV Monopole - monopole (total)= -737.46652440 eV Dispersion (real+recip) = -3.99703706 eV -------------------------------------------------------------------------------- Total lattice energy = -657.82090738 eV -------------------------------------------------------------------------------- Total lattice energy = -63469.6618 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ca c 0.930236 0.291311 0.250000 0.000000 2 Ca c 0.430218 0.791318 0.750049 0.000000 3 Sr c 0.930236 0.291311 0.250000 0.000000 4 Sr c 0.430218 0.791318 0.750049 0.000000 5 Ca c 0.430253 0.791321 0.250072 0.000000 6 Ca c 0.930268 0.291315 0.750045 0.000000 7 Sr c 0.430253 0.791321 0.250072 0.000000 8 Sr c 0.930268 0.291315 0.750045 0.000000 9 Ti c 0.930241 0.791324 0.000067 0.000000 10 Ti c 0.430248 0.291323 0.000067 0.000000 11 Ti c 0.430246 0.291325 0.500069 0.000000 12 Ti c 0.930239 0.791318 0.500070 0.000000 13 O1 c 0.929928 0.791303 0.250070 0.000000 14 O1 c 0.429930 0.291303 0.750073 0.000000 15 O2 c 0.180232 0.041349 0.000244 0.000000 16 O2 c 0.680239 0.041318 0.999939 0.000000 17 O2 c 0.680211 0.041287 0.500218 0.000000 18 O2 c 0.180219 0.041355 0.499911 0.000000 19 O3 c 0.930566 0.791349 0.750070 0.000000 20 O3 c 0.430565 0.291350 0.250067 0.000000 21 O4 c 0.680272 0.541315 0.999913 0.000000 22 O4 c 0.180256 0.541341 0.000220 0.000000 23 O4 c 0.180275 0.541367 0.499936 0.000000 24 O4 c 0.680275 0.541302 0.500243 0.000000 25 O1 s 0.929949 0.791303 0.250070 0.000000 26 O1 s 0.429948 0.291305 0.750075 0.000000 27 O2 s 0.180233 0.041349 0.000232 0.000000 28 O2 s 0.680241 0.041321 0.999946 0.000000 29 O2 s 0.680213 0.041289 0.500210 0.000000 30 O2 s 0.180225 0.041356 0.499923 0.000000 31 O3 s 0.930545 0.791350 0.750072 0.000000 32 O3 s 0.430547 0.291349 0.250067 0.000000 33 O4 s 0.680274 0.541317 0.999923 0.000000 34 O4 s 0.180254 0.541343 0.000210 0.000000 35 O4 s 0.180272 0.541366 0.499946 0.000000 36 O4 s 0.680274 0.541308 0.500233 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ca c -0.000194 -0.002069 0.000000 0.000000 2 Ca c -0.001677 -0.001376 0.000652 0.000000 3 Sr c 0.000000 0.000000 0.000000 0.000000 4 Sr c 0.000000 0.000000 0.000000 0.000000 5 Ca c 0.000900 -0.000053 -0.000000 0.000000 6 Ca c 0.001306 -0.000260 -0.000152 0.000000 7 Sr c 0.000000 0.000000 0.000000 0.000000 8 Sr c 0.000000 0.000000 0.000000 0.000000 9 Ti c -0.004801 0.000231 -0.000858 0.000000 10 Ti c -0.001564 -0.004586 -0.000847 0.000000 11 Ti c 0.000025 0.001962 0.003012 0.000000 12 Ti c -0.003107 -0.005168 0.005047 0.000000 13 O1 c -0.004039 0.002767 -0.000283 0.000000 14 O1 c 0.000265 0.000765 0.001946 0.000000 15 O2 c 0.003091 0.003956 0.006592 0.000000 16 O2 c -0.002244 -0.001135 0.003297 0.000000 17 O2 c 0.000619 -0.001534 -0.001664 0.000000 18 O2 c -0.001311 0.000378 -0.005247 0.000000 19 O3 c 0.003697 -0.002683 -0.002006 0.000000 20 O3 c -0.000331 -0.000289 -0.000647 0.000000 21 O4 c 0.001530 0.002716 -0.000844 0.000000 22 O4 c 0.000271 -0.003473 0.002502 0.000000 23 O4 c -0.000168 0.002850 -0.001451 0.000000 24 O4 c 0.001732 -0.000728 0.002145 0.000000 25 O1 s -0.001682 -0.006155 0.000762 0.000000 26 O1 s -0.006234 -0.003180 -0.000298 0.000000 27 O2 s -0.000592 -0.002501 -0.001461 0.000000 28 O2 s 0.002468 -0.000430 -0.005752 0.000000 29 O2 s 0.000730 -0.002864 0.006703 0.000000 30 O2 s 0.001706 -0.000173 0.002479 0.000000 31 O3 s 0.001078 0.002362 -0.000491 0.000000 32 O3 s 0.007003 -0.000204 -0.002309 0.000000 33 O4 s 0.006972 0.003485 -0.000608 0.000000 34 O4 s -0.004710 0.007520 0.003801 0.000000 35 O4 s -0.006865 0.003205 -0.002212 0.000000 36 O4 s 0.006126 0.006662 0.001976 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.007003 0.007520 0.006703 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Ca x 0.5862 -0.0000 0.0000 y -0.0000 0.5862 -0.0000 z 0.0000 -0.0000 0.5862 ------------------------------------------------------------------------------- 2 Ca x 0.5862 0.0000 -0.0000 y 0.0000 0.5862 -0.0000 z -0.0000 -0.0000 0.5862 ------------------------------------------------------------------------------- 3 Sr x 1.7479 -0.0000 -0.0000 y -0.0000 1.7479 -0.0000 z 0.0000 -0.0000 1.7477 ------------------------------------------------------------------------------- 4 Sr x 1.7479 0.0000 0.0000 y 0.0000 1.7479 -0.0000 z 0.0000 -0.0000 1.7477 ------------------------------------------------------------------------------- 5 Ca x 0.5862 0.0000 0.0000 y 0.0000 0.5862 0.0000 z 0.0000 0.0000 0.5862 ------------------------------------------------------------------------------- 6 Ca x 0.5862 -0.0000 -0.0000 y -0.0000 0.5862 0.0000 z -0.0000 0.0000 0.5862 ------------------------------------------------------------------------------- 7 Sr x 1.7479 0.0000 -0.0000 y 0.0000 1.7479 0.0000 z -0.0000 0.0000 1.7477 ------------------------------------------------------------------------------- 8 Sr x 1.7479 -0.0000 0.0000 y -0.0000 1.7479 0.0000 z 0.0000 0.0000 1.7477 ------------------------------------------------------------------------------- 9 Ti x 3.6763 0.0001 0.0010 y -0.0001 3.6766 0.0001 z -0.0012 -0.0001 3.6653 ------------------------------------------------------------------------------- 10 Ti x 3.6769 -0.0001 -0.0010 y 0.0001 3.6766 -0.0001 z 0.0012 0.0001 3.6652 ------------------------------------------------------------------------------- 11 Ti x 3.6767 -0.0003 0.0010 y 0.0000 3.6770 0.0001 z -0.0012 -0.0001 3.6656 ------------------------------------------------------------------------------- 12 Ti x 3.6766 0.0003 -0.0010 y -0.0000 3.6763 -0.0001 z 0.0012 0.0001 3.6654 ------------------------------------------------------------------------------- 13 O1 x -1.6653 -0.0000 0.0000 y 0.0000 -1.6653 -0.0000 z 0.0000 0.0000 -2.6700 ------------------------------------------------------------------------------- 14 O1 x -1.6652 0.0000 0.0000 y -0.0000 -1.6652 -0.0000 z -0.0000 0.0000 -2.6699 ------------------------------------------------------------------------------- 15 O2 x -2.1728 -0.5068 0.0000 y -0.5068 -2.1728 -0.0000 z 0.0000 -0.0000 -1.6646 ------------------------------------------------------------------------------- 16 O2 x -2.1727 0.5067 -0.0000 y 0.5067 -2.1727 -0.0000 z -0.0000 -0.0000 -1.6646 ------------------------------------------------------------------------------- 17 O2 x -2.1728 0.5068 -0.0000 y 0.5068 -2.1728 -0.0000 z -0.0000 -0.0000 -1.6647 ------------------------------------------------------------------------------- 18 O2 x -2.1728 -0.5069 0.0000 y -0.5069 -2.1729 -0.0000 z 0.0000 -0.0000 -1.6647 ------------------------------------------------------------------------------- 19 O3 x -1.6652 -0.0000 -0.0000 y 0.0000 -1.6652 0.0000 z -0.0000 -0.0000 -2.6699 ------------------------------------------------------------------------------- 20 O3 x -1.6652 0.0000 0.0000 y -0.0000 -1.6653 0.0000 z 0.0000 -0.0000 -2.6700 ------------------------------------------------------------------------------- 21 O4 x -2.1727 -0.5068 -0.0000 y -0.5067 -2.1727 0.0000 z -0.0000 0.0000 -1.6646 ------------------------------------------------------------------------------- 22 O4 x -2.1728 0.5068 0.0000 y 0.5068 -2.1728 0.0000 z 0.0000 0.0000 -1.6646 ------------------------------------------------------------------------------- 23 O4 x -2.1728 0.5068 0.0000 y 0.5068 -2.1728 0.0000 z 0.0000 0.0000 -1.6647 ------------------------------------------------------------------------------- 24 O4 x -2.1727 -0.5067 -0.0000 y -0.5067 -2.1727 0.0000 z -0.0000 0.0000 -1.6646 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 446.7258 89.3384 140.3345 -0.0000 -0.0001 -0.0001 2 89.3384 446.7253 140.3344 -0.0000 -0.0000 -0.0001 3 140.3345 140.3344 397.7695 -0.0000 -0.0000 -0.0001 4 -0.0000 -0.0000 -0.0000 178.4819 -0.0001 -0.0000 5 -0.0001 -0.0000 -0.0000 -0.0001 178.4818 -0.0000 6 -0.0001 -0.0001 -0.0001 -0.0000 -0.0000 127.5809 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002543 -0.000255 -0.000807 0.000000 0.000000 0.000000 2 -0.000255 0.002543 -0.000807 0.000000 0.000000 0.000000 3 -0.000807 -0.000807 0.003084 0.000000 -0.000000 0.000000 4 0.000000 0.000000 0.000000 0.005603 0.000000 0.000000 5 0.000000 0.000000 -0.000000 0.000000 0.005603 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.007838 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 225.69159 225.69279 225.69219 Shear Modulus (GPa) = 154.18049 158.32314 156.25182 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.59315 5.66779 5.63059 Velocity P-wave (km/s) = 9.35436 9.41408 9.38427 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00443083 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 393.22181 393.22145 324.29411 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.10027 0.26179 Poissons Ratio (y) = 0.10027 0.26179 Poissons Ratio (z) = 0.31743 0.31743 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.01131 -0.00820 -0.00121 -0.00002 -0.03368 -0.01623 y -0.01642 -0.03058 -0.00717 -0.03369 -0.00002 -0.00797 z -0.03499 -0.03499 -0.06210 -0.00706 -0.00127 -0.00002 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00257 -0.00170 0.00120 -0.00001 -0.01887 -0.01272 y -0.00282 -0.00678 0.00158 -0.01888 -0.00001 -0.00625 z -0.00299 -0.00299 -0.01350 -0.00395 -0.00071 -0.00002 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 23.48572 0.00005 0.00010 y 0.00005 23.48705 0.00002 z 0.00010 0.00002 23.20170 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.52685 0.00000 0.00000 y 0.00000 2.52685 0.00000 z 0.00000 0.00000 2.52476 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 4.81681 2 = 4.84621 3 = 4.84634 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.58895 2 = 1.58961 3 = 1.58961 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 8 -------------------------------------------------------------------------------- (Core) Atomic information: -------------------------------------------------------------------------------- Atom 1(CaSr): Mass = 0.1258E-24 kg bbar = 0.6455E-04 Ang sigma_inc = 0.5362E-09 Ang^2 Sigma_coh = 0.5236E-07 Ang^2 Cartesian position = 5.08838878 1.59347284 1.93250000 Ang Fractional position = 0.93023561 0.29131131 0.25000000 Atom 2(CaSr): Mass = 0.1258E-24 kg bbar = 0.6455E-04 Ang sigma_inc = 0.5362E-09 Ang^2 Sigma_coh = 0.5236E-07 Ang^2 Cartesian position = 2.35329226 4.32851011 5.79788091 Ang Fractional position = 0.43021796 0.79131812 0.75004928 Atom 3(CaSr): Mass = 0.1258E-24 kg bbar = 0.6455E-04 Ang sigma_inc = 0.5362E-09 Ang^2 Sigma_coh = 0.5236E-07 Ang^2 Cartesian position = 2.35348153 4.32852792 1.93305344 Ang Fractional position = 0.43025256 0.79132138 0.25007160 Atom 4(CaSr): Mass = 0.1258E-24 kg bbar = 0.6455E-04 Ang sigma_inc = 0.5362E-09 Ang^2 Sigma_coh = 0.5236E-07 Ang^2 Cartesian position = 5.08856327 1.59349064 5.79785046 Ang Fractional position = 0.93026751 0.29131456 0.75004534 Atom 5(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 5.08841978 4.32853973 0.00052037 Ang Fractional position = 0.93024128 0.79132353 0.00006732 Atom 6(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 2.35345883 1.59353465 0.00052068 Ang Fractional position = 0.43024842 0.29132260 0.00006736 Atom 7(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 2.35344457 1.59354536 3.86553265 Ang Fractional position = 0.43024581 0.29132456 0.50006891 Atom 8(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 5.08840587 4.32850888 3.86553738 Ang Fractional position = 0.93023873 0.79131789 0.50006952 Atom 9(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 5.08670506 4.32842714 1.93303765 Ang Fractional position = 0.92992780 0.79130295 0.25006955 Atom 10(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 2.35171621 1.59342771 5.79806521 Ang Fractional position = 0.42992984 0.29130306 0.75007312 Atom 11(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 0.98586844 0.22617678 0.00188967 Ang Fractional position = 0.18023189 0.04134859 0.00024446 Atom 12(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.72090649 0.22600943 7.72952483 Ang Fractional position = 0.68023885 0.04131799 0.99993853 Atom 13(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.72075677 0.22584104 3.86668267 Ang Fractional position = 0.68021148 0.04128721 0.50021768 Atom 14(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 0.98579717 0.22621411 3.86431156 Ang Fractional position = 0.18021886 0.04135541 0.49991094 Atom 15(O3): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 5.09019612 4.32868148 5.79804458 Ang Fractional position = 0.93056602 0.79134945 0.75007045 Atom 16(O3): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 2.35519299 1.59368637 1.93302010 Ang Fractional position = 0.43056545 0.29135034 0.25006728 Atom 17(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.72108864 2.96099156 7.72932777 Ang Fractional position = 0.68027215 0.54131473 0.99991304 Atom 18(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 0.98600220 2.96113749 0.00169675 Ang Fractional position = 0.18025634 0.54134141 0.00021950 Atom 19(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 0.98610261 2.96127562 3.86450858 Ang Fractional position = 0.18027470 0.54136666 0.49993643 Atom 20(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.72110506 2.96092336 3.86687874 Ang Fractional position = 0.68027515 0.54130226 0.50024305 -------------------------------------------------------------------------------- Start of PDF calculation -------------------------------------------------------------------------------- PDF information: Maximum radius = 6.000 Ang Number density = 0.086 Ang(^-3) (Sum{c_i bbar_i} )^2 = 0.1669E-08 Using primitive cell parameters 5.4700 5.4700 7.7300 Testing primitive vectors with x,y,z=-(n+1) to n, n= 2 [width output suppressed by keyword nowidth] PDF statistics: Maximum width^2 was 0.2438E-01 Ang^2 Number of pairs 1480 Angular frequency range used: 0.163314E+14 to 0.153887E+15 rad/s 0.259922E+01 to 0.244919E+02 THz PDF output being written to example46_Cap25Srp75TiO3.pdfs -------------------------------------------------------------------------------- End of PDF calculation -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 1.358636 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 12.76502 | 0.000 25.53003 | 0.000 38.29505 | 0.000 51.06006 | 0.000 63.82508 | 0.000 76.59010 |************ 0.017 89.35511 |************************************************************ 0.083 102.12013 |************************************ 0.050 114.88514 |************************ 0.033 127.65016 |************ 0.017 140.41518 |************ 0.017 153.18019 |************************ 0.033 165.94521 | 0.000 178.71022 |************************************************ 0.067 191.47524 |************ 0.017 204.24025 | 0.000 217.00527 | 0.000 229.77029 |************ 0.017 242.53530 |************************************ 0.050 255.30032 |************ 0.017 268.06533 | 0.000 280.83035 |************************************ 0.050 293.59537 | 0.000 306.36038 |************ 0.017 319.12540 |************ 0.017 331.89041 | 0.000 344.65543 | 0.000 357.42045 |************ 0.017 370.18546 |************************ 0.033 382.95048 |************************ 0.033 395.71549 |************************ 0.033 408.48051 |************ 0.017 421.24553 | 0.000 434.01054 |************************ 0.033 446.77556 |************ 0.017 459.54057 | 0.000 472.30559 | 0.000 485.07060 |************ 0.017 497.83562 |************ 0.017 510.60064 | 0.000 523.36565 |************ 0.017 536.13067 |************ 0.017 548.89568 |************ 0.017 561.66070 | 0.000 574.42572 |************************************ 0.050 587.19073 |************************ 0.033 599.95575 |************ 0.017 612.72076 | 0.000 625.48578 | 0.000 638.25080 | 0.000 651.01581 |************************ 0.033 663.78083 | 0.000 676.54584 |************************ 0.033 689.31086 | 0.000 702.07588 | 0.000 714.84089 | 0.000 727.60591 | 0.000 740.37092 | 0.000 753.13594 | 0.000 765.90095 | 0.000 778.66597 | 0.000 791.43099 |************************************ 0.050 804.19600 |************ 0.017 -------------------------------------------------------------------------------- Time to end of optimisation = 0.7916 seconds ******************************************************************************** * Output for configuration 2 : CaSr(TiO3)2 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 82.40857868 eV Monopole - monopole (real) = -333.31948584 eV Monopole - monopole (recip)= -400.64827490 eV Monopole - monopole (total)= -733.96776074 eV Dispersion (real+recip) = -3.87599781 eV -------------------------------------------------------------------------------- Total lattice energy = -655.43517987 eV -------------------------------------------------------------------------------- Total lattice energy = -63239.4756 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 93 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -655.435180 Gnorm: 0.749131 CPU: 0.799 ** Hessian calculated ** Cycle: 1 Energy: -656.612352 Gnorm: 0.085940 CPU: 0.810 Cycle: 2 Energy: -656.673124 Gnorm: 0.051023 CPU: 0.819 Cycle: 3 Energy: -656.724075 Gnorm: 0.040804 CPU: 0.829 Cycle: 4 Energy: -656.737759 Gnorm: 0.016674 CPU: 0.837 Cycle: 5 Energy: -656.739983 Gnorm: 0.010571 CPU: 0.846 Cycle: 6 Energy: -656.740230 Gnorm: 0.001698 CPU: 0.854 Cycle: 7 Energy: -656.740249 Gnorm: 0.000956 CPU: 0.862 **** Optimisation achieved **** Final energy = -656.74025397 eV Final Gnorm = 0.00044429 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 84.72337160 eV Monopole - monopole (real) = -155.22489986 eV Monopole - monopole (recip)= -582.24168553 eV Monopole - monopole (total)= -737.46658538 eV Dispersion (real+recip) = -3.99704019 eV -------------------------------------------------------------------------------- Total lattice energy = -656.74025397 eV -------------------------------------------------------------------------------- Total lattice energy = -63365.3953 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ca c 0.950000 0.263000 0.250000 0.000000 2 Ca c 0.450000 0.763101 0.750000 0.000000 3 Sr c 0.449969 0.763061 0.250000 0.000000 4 Sr c 0.949969 0.263040 0.750000 0.000000 5 Ti c 0.949995 0.763046 0.999997 0.000000 6 Ti c 0.449995 0.263055 0.000003 0.000000 7 Ti c 0.449995 0.263055 0.499997 0.000000 8 Ti c 0.949995 0.763046 0.500003 0.000000 9 O1 c 0.950058 0.763062 0.250000 0.000000 10 O1 c 0.450058 0.263039 0.750000 0.000000 11 O2 c 0.199939 0.013110 0.999988 0.000000 12 O2 c 0.699939 0.012991 0.000012 0.000000 13 O2 c 0.699939 0.012991 0.499988 0.000000 14 O2 c 0.199939 0.013110 0.500012 0.000000 15 O3 c 0.949974 0.763061 0.750000 0.000000 16 O3 c 0.449974 0.263040 0.250000 0.000000 17 O4 c 0.700045 0.513002 0.000020 0.000000 18 O4 c 0.200045 0.513099 0.999980 0.000000 19 O4 c 0.200045 0.513099 0.500020 0.000000 20 O4 c 0.700045 0.513002 0.499980 0.000000 21 O1 s 0.950055 0.763062 0.250000 0.000000 22 O1 s 0.450055 0.263039 0.750000 0.000000 23 O2 s 0.199945 0.013104 0.999987 0.000000 24 O2 s 0.699945 0.012997 0.000013 0.000000 25 O2 s 0.699945 0.012997 0.499987 0.000000 26 O2 s 0.199945 0.013104 0.500013 0.000000 27 O3 s 0.949975 0.763061 0.750000 0.000000 28 O3 s 0.449975 0.263040 0.250000 0.000000 29 O4 s 0.700044 0.513005 0.000016 0.000000 30 O4 s 0.200044 0.513096 0.999984 0.000000 31 O4 s 0.200044 0.513096 0.500016 0.000000 32 O4 s 0.700044 0.513005 0.499984 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ca c 0.000000 0.000000 0.000000 0.000000 2 Ca c 0.001212 0.006123 0.000000 0.000000 3 Sr c -0.000633 0.001917 -0.000000 0.000000 4 Sr c -0.000633 -0.001917 0.000000 0.000000 5 Ti c -0.003174 0.004651 -0.008903 0.000000 6 Ti c -0.003174 -0.004651 0.008903 0.000000 7 Ti c -0.003174 -0.004651 -0.008903 0.000000 8 Ti c -0.003174 0.004651 0.008903 0.000000 9 O1 c -0.000854 0.003659 0.000000 0.000000 10 O1 c -0.000854 -0.003659 0.000000 0.000000 11 O2 c -0.001446 0.004969 0.006031 0.000000 12 O2 c -0.001446 -0.004969 -0.006031 0.000000 13 O2 c -0.001446 -0.004969 0.006031 0.000000 14 O2 c -0.001446 0.004969 -0.006031 0.000000 15 O3 c -0.001136 0.000497 0.000000 0.000000 16 O3 c -0.001136 -0.000497 0.000000 0.000000 17 O4 c -0.001840 0.001162 0.007681 0.000000 18 O4 c -0.001840 -0.001162 -0.007681 0.000000 19 O4 c -0.001840 -0.001162 0.007681 0.000000 20 O4 c -0.001840 0.001162 -0.007681 0.000000 21 O1 s 0.005784 -0.007205 -0.000000 0.000000 22 O1 s 0.005784 0.007205 -0.000000 0.000000 23 O2 s 0.000605 -0.003908 -0.005415 0.000000 24 O2 s 0.000605 0.003908 0.005415 0.000000 25 O2 s 0.000605 0.003908 -0.005415 0.000000 26 O2 s 0.000605 -0.003908 0.005415 0.000000 27 O3 s 0.003020 -0.000751 -0.000000 0.000000 28 O3 s 0.003020 0.000751 0.000000 0.000000 29 O4 s 0.002158 -0.002587 -0.008095 0.000000 30 O4 s 0.002158 0.002587 0.008095 0.000000 31 O4 s 0.002158 0.002587 -0.008095 0.000000 32 O4 s 0.002158 -0.002587 0.008095 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.005784 0.007205 0.008903 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Ca x 2.3427 -0.0001 -0.0000 y -0.0001 2.3428 0.0000 z 0.0000 0.0000 2.3426 ------------------------------------------------------------------------------- 2 Ca x 2.3427 0.0001 -0.0000 y 0.0001 2.3428 0.0000 z 0.0000 0.0000 2.3426 ------------------------------------------------------------------------------- 3 Sr x 2.3322 0.0000 0.0000 y 0.0000 2.3322 0.0000 z -0.0000 -0.0000 2.3319 ------------------------------------------------------------------------------- 4 Sr x 2.3322 -0.0000 0.0000 y -0.0000 2.3322 0.0000 z -0.0000 -0.0000 2.3319 ------------------------------------------------------------------------------- 5 Ti x 3.6779 0.0002 -0.0000 y -0.0002 3.6779 0.0000 z 0.0002 -0.0000 3.6666 ------------------------------------------------------------------------------- 6 Ti x 3.6779 -0.0002 0.0000 y 0.0002 3.6779 0.0000 z -0.0002 -0.0000 3.6666 ------------------------------------------------------------------------------- 7 Ti x 3.6779 -0.0002 -0.0000 y 0.0002 3.6779 -0.0000 z 0.0002 0.0000 3.6666 ------------------------------------------------------------------------------- 8 Ti x 3.6779 0.0002 0.0000 y -0.0002 3.6779 -0.0000 z -0.0002 0.0000 3.6666 ------------------------------------------------------------------------------- 9 O1 x -1.6698 -0.0001 0.0000 y 0.0001 -1.6612 -0.0000 z -0.0000 0.0000 -2.6743 ------------------------------------------------------------------------------- 10 O1 x -1.6698 0.0001 0.0000 y -0.0001 -1.6612 -0.0000 z -0.0000 0.0000 -2.6743 ------------------------------------------------------------------------------- 11 O2 x -2.1750 -0.5088 -0.0030 y -0.5088 -2.1749 0.0030 z -0.0030 0.0030 -1.6649 ------------------------------------------------------------------------------- 12 O2 x -2.1750 0.5088 0.0030 y 0.5088 -2.1749 0.0030 z 0.0030 0.0030 -1.6649 ------------------------------------------------------------------------------- 13 O2 x -2.1750 0.5088 -0.0030 y 0.5088 -2.1749 -0.0030 z -0.0030 -0.0030 -1.6649 ------------------------------------------------------------------------------- 14 O2 x -2.1750 -0.5088 0.0030 y -0.5088 -2.1749 -0.0030 z 0.0030 -0.0030 -1.6649 ------------------------------------------------------------------------------- 15 O3 x -1.6611 -0.0001 -0.0000 y 0.0001 -1.6698 -0.0000 z 0.0000 -0.0000 -2.6739 ------------------------------------------------------------------------------- 16 O3 x -1.6611 0.0001 -0.0000 y -0.0001 -1.6698 -0.0000 z 0.0000 -0.0000 -2.6739 ------------------------------------------------------------------------------- 17 O4 x -2.1749 -0.5087 0.0030 y -0.5087 -2.1750 -0.0030 z 0.0030 -0.0030 -1.6648 ------------------------------------------------------------------------------- 18 O4 x -2.1749 0.5087 -0.0030 y 0.5087 -2.1750 -0.0030 z -0.0030 -0.0030 -1.6648 ------------------------------------------------------------------------------- 19 O4 x -2.1749 0.5087 0.0030 y 0.5087 -2.1750 0.0030 z 0.0030 0.0030 -1.6648 ------------------------------------------------------------------------------- 20 O4 x -2.1749 -0.5087 -0.0030 y -0.5087 -2.1750 0.0030 z -0.0030 0.0030 -1.6648 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 446.1181 89.7609 141.1737 -0.0000 -0.0000 -0.0000 2 89.7609 446.1180 141.1737 -0.0000 -0.0000 -0.0000 3 141.1737 141.1737 396.7276 -0.0000 -0.0000 0.0000 4 -0.0000 -0.0000 -0.0000 177.9580 -0.0000 -0.0000 5 -0.0000 -0.0000 -0.0000 -0.0000 177.9580 -0.0000 6 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 126.6399 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002551 -0.000255 -0.000817 0.000000 -0.000000 0.000000 2 -0.000255 0.002551 -0.000817 0.000000 -0.000000 0.000000 3 -0.000817 -0.000817 0.003102 -0.000000 0.000000 -0.000000 4 0.000000 0.000000 -0.000000 0.005619 0.000000 0.000000 5 -0.000000 -0.000000 0.000000 0.000000 0.005619 0.000000 6 0.000000 0.000000 -0.000000 0.000000 0.000000 0.007896 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 225.90772 225.90890 225.90831 Shear Modulus (GPa) = 153.40135 157.63488 155.51811 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.78283 5.86208 5.82259 Velocity P-wave (km/s) = 9.68687 9.75019 9.71858 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00442659 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 391.93593 391.93590 322.34510 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.09984 0.26344 Poissons Ratio (y) = 0.09984 0.26344 Poissons Ratio (z) = 0.32032 0.32032 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.04372 -0.00851 -0.00425 0.00000 0.00000 0.00000 y 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00507 z 0.00000 0.00000 -0.00000 -0.00000 -0.00492 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.01059 -0.00071 0.00295 0.00000 0.00000 0.00000 y 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00400 z 0.00000 0.00000 -0.00000 -0.00000 -0.00276 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 23.94904 -0.00000 -0.00000 y -0.00000 23.94902 0.00000 z -0.00000 0.00000 23.66751 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.52773 -0.00000 -0.00000 y -0.00000 2.52773 0.00000 z -0.00000 0.00000 2.52564 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 4.86493 2 = 4.89377 3 = 4.89378 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.58923 2 = 1.58988 3 = 1.58988 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 8 -------------------------------------------------------------------------------- (Core) Atomic information: -------------------------------------------------------------------------------- Atom 1(Ca): Mass = 0.6656E-25 kg bbar = 0.4760E-04 Ang sigma_inc = 0.4276E-09 Ang^2 Sigma_coh = 0.2847E-07 Ang^2 Cartesian position = 5.19650000 1.43861000 1.93250000 Ang Fractional position = 0.95000000 0.26300000 0.25000000 Atom 2(Ca): Mass = 0.6656E-25 kg bbar = 0.4760E-04 Ang sigma_inc = 0.4276E-09 Ang^2 Sigma_coh = 0.2847E-07 Ang^2 Cartesian position = 2.46150000 4.17416248 5.79750000 Ang Fractional position = 0.45000000 0.76310100 0.75000000 Atom 3(Sr): Mass = 0.1455E-24 kg bbar = 0.7020E-04 Ang sigma_inc = 0.5724E-09 Ang^2 Sigma_coh = 0.6193E-07 Ang^2 Cartesian position = 2.46132984 4.17394399 1.93250000 Ang Fractional position = 0.44996889 0.76306106 0.25000000 Atom 4(Sr): Mass = 0.1455E-24 kg bbar = 0.7020E-04 Ang sigma_inc = 0.5724E-09 Ang^2 Sigma_coh = 0.6193E-07 Ang^2 Cartesian position = 5.19632984 1.43882849 5.79750000 Ang Fractional position = 0.94996889 0.26303994 0.75000000 Atom 5(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 5.19647078 4.17386367 7.72997818 Ang Fractional position = 0.94999466 0.76304637 0.99999718 Atom 6(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 2.46147078 1.43890881 0.00002182 Ang Fractional position = 0.44999466 0.26305463 0.00000282 Atom 7(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 2.46147078 1.43890881 3.86497818 Ang Fractional position = 0.44999466 0.26305463 0.49999718 Atom 8(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 5.19647078 4.17386367 3.86502182 Ang Fractional position = 0.94999466 0.76304637 0.50000282 Atom 9(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 5.19681797 4.17394879 1.93250000 Ang Fractional position = 0.95005813 0.76306194 0.25000000 Atom 10(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 2.46181797 1.43882369 5.79750000 Ang Fractional position = 0.45005813 0.26303907 0.75000000 Atom 11(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.09366644 0.07171264 7.72990734 Ang Fractional position = 0.19993902 0.01311017 0.99998801 Atom 12(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.82866644 0.07105984 0.00009266 Ang Fractional position = 0.69993902 0.01299083 0.00001199 Atom 13(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.82866644 0.07105984 3.86490734 Ang Fractional position = 0.69993902 0.01299083 0.49998801 Atom 14(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.09366644 0.07171264 3.86509266 Ang Fractional position = 0.19993902 0.01311017 0.50001199 Atom 15(O3): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 5.19635580 4.17394558 5.79750000 Ang Fractional position = 0.94997364 0.76306135 0.75000000 Atom 16(O3): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 2.46135580 1.43882690 1.93250000 Ang Fractional position = 0.44997364 0.26303965 0.25000000 Atom 17(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.82924584 2.80612348 0.00015155 Ang Fractional position = 0.70004494 0.51300246 0.00001960 Atom 18(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.09424584 2.80664900 7.72984845 Ang Fractional position = 0.20004494 0.51309854 0.99998040 Atom 19(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.09424584 2.80664900 3.86515155 Ang Fractional position = 0.20004494 0.51309854 0.50001960 Atom 20(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.82924584 2.80612348 3.86484845 Ang Fractional position = 0.70004494 0.51300246 0.49998040 -------------------------------------------------------------------------------- Start of PDF calculation -------------------------------------------------------------------------------- PDF information: Maximum radius = 6.000 Ang Number density = 0.086 Ang(^-3) (Sum{c_i bbar_i} )^2 = 0.1578E-08 Using primitive cell parameters 5.4700 5.4700 7.7300 Testing primitive vectors with x,y,z=-(n+1) to n, n= 2 [width output suppressed by keyword nowidth] PDF statistics: Maximum width^2 was 0.2470E-01 Ang^2 Number of pairs 1480 Angular frequency range used: 0.161573E+14 to 0.154226E+15 rad/s 0.257151E+01 to 0.245458E+02 THz PDF output being written to example46_Cap5Srp5TiO3.pdfs -------------------------------------------------------------------------------- End of PDF calculation -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 1.371996 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 12.79312 | 0.000 25.58624 | 0.000 38.37937 | 0.000 51.17249 | 0.000 63.96561 | 0.000 76.75873 |****************************** 0.033 89.55186 |****************************** 0.033 102.34498 |****************************** 0.033 115.13810 |****************************** 0.033 127.93122 |****************************** 0.033 140.72434 | 0.000 153.51747 |************************************************************ 0.067 166.31059 |*************** 0.017 179.10371 |************************************************************ 0.067 191.89683 |*************** 0.017 204.68996 | 0.000 217.48308 |*************** 0.017 230.27620 | 0.000 243.06932 |********************************************* 0.050 255.86244 |*************** 0.017 268.65557 | 0.000 281.44869 |********************************************* 0.050 294.24181 | 0.000 307.03493 |*************** 0.017 319.82805 |*************** 0.017 332.62118 | 0.000 345.41430 | 0.000 358.20742 |*************** 0.017 371.00054 |****************************** 0.033 383.79367 |****************************** 0.033 396.58679 |****************************** 0.033 409.37991 |*************** 0.017 422.17303 | 0.000 434.96615 |****************************** 0.033 447.75928 |*************** 0.017 460.55240 | 0.000 473.34552 | 0.000 486.13864 |*************** 0.017 498.93177 |*************** 0.017 511.72489 | 0.000 524.51801 |*************** 0.017 537.31113 | 0.000 550.10425 |****************************** 0.033 562.89738 | 0.000 575.69050 |********************************************* 0.050 588.48362 |****************************** 0.033 601.27674 |*************** 0.017 614.06987 | 0.000 626.86299 | 0.000 639.65611 | 0.000 652.44923 |****************************** 0.033 665.24235 | 0.000 678.03548 |****************************** 0.033 690.82860 | 0.000 703.62172 | 0.000 716.41484 | 0.000 729.20796 | 0.000 742.00109 | 0.000 754.79421 | 0.000 767.58733 | 0.000 780.38045 | 0.000 793.17358 |********************************************* 0.050 805.96670 |*************** 0.017 -------------------------------------------------------------------------------- Time to end of optimisation = 1.0332 seconds ******************************************************************************** * Output for configuration 3 : Ca0.75Sr0.25TiO3 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 83.47841486 eV Monopole - monopole (real) = -333.31948584 eV Monopole - monopole (recip)= -400.64827490 eV Monopole - monopole (total)= -733.96776074 eV Dispersion (real+recip) = -3.87599781 eV -------------------------------------------------------------------------------- Total lattice energy = -654.36534369 eV -------------------------------------------------------------------------------- Total lattice energy = -63136.2528 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 95 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -654.365344 Gnorm: 0.734597 CPU: 1.043 ** Hessian calculated ** Cycle: 1 Energy: -654.967219 Gnorm: 0.250195 CPU: 1.054 Cycle: 2 Energy: -655.086254 Gnorm: 0.152964 CPU: 1.063 Cycle: 3 Energy: -655.163881 Gnorm: 0.145984 CPU: 1.073 Cycle: 4 Energy: -655.203766 Gnorm: 0.134744 CPU: 1.082 Cycle: 5 Energy: -655.282523 Gnorm: 0.132611 CPU: 1.093 Cycle: 6 Energy: -655.344340 Gnorm: 0.169183 CPU: 1.102 Cycle: 7 Energy: -655.414489 Gnorm: 0.112438 CPU: 1.112 Cycle: 8 Energy: -655.462569 Gnorm: 0.109711 CPU: 1.121 Cycle: 9 Energy: -655.504386 Gnorm: 0.068153 CPU: 1.132 Cycle: 10 Energy: -655.527882 Gnorm: 0.077148 CPU: 1.142 ** Hessian calculated ** Cycle: 11 Energy: -655.564377 Gnorm: 0.066222 CPU: 1.167 Cycle: 12 Energy: -655.571124 Gnorm: 0.065407 CPU: 1.183 ** Hessian calculated ** Cycle: 13 Energy: -655.635163 Gnorm: 0.035346 CPU: 1.206 Cycle: 14 Energy: -655.655920 Gnorm: 0.020058 CPU: 1.217 Cycle: 15 Energy: -655.659064 Gnorm: 0.013131 CPU: 1.228 ** Hessian calculated ** Cycle: 16 Energy: -655.659234 Gnorm: 0.003389 CPU: 1.245 Cycle: 17 Energy: -655.659254 Gnorm: 0.002150 CPU: 1.254 Cycle: 18 Energy: -655.659274 Gnorm: 0.002822 CPU: 1.263 Cycle: 19 Energy: -655.659291 Gnorm: 0.002014 CPU: 1.273 Cycle: 20 Energy: -655.659308 Gnorm: 0.002922 CPU: 1.282 Cycle: 21 Energy: -655.659341 Gnorm: 0.003141 CPU: 1.293 Cycle: 22 Energy: -655.659367 Gnorm: 0.002124 CPU: 1.302 Cycle: 23 Energy: -655.659378 Gnorm: 0.002187 CPU: 1.312 Cycle: 24 Energy: -655.659388 Gnorm: 0.002049 CPU: 1.321 Cycle: 25 Energy: -655.659398 Gnorm: 0.002289 CPU: 1.330 ** Hessian calculated ** Cycle: 26 Energy: -655.659402 Gnorm: 0.001554 CPU: 1.347 Cycle: 27 Energy: -655.659408 Gnorm: 0.001253 CPU: 1.356 Cycle: 28 Energy: -655.659416 Gnorm: 0.001385 CPU: 1.365 Cycle: 29 Energy: -655.659427 Gnorm: 0.002320 CPU: 1.374 Cycle: 30 Energy: -655.659441 Gnorm: 0.002204 CPU: 1.384 Cycle: 31 Energy: -655.659452 Gnorm: 0.002081 CPU: 1.393 Cycle: 32 Energy: -655.659463 Gnorm: 0.001832 CPU: 1.402 Cycle: 33 Energy: -655.659472 Gnorm: 0.001893 CPU: 1.411 Cycle: 34 Energy: -655.659479 Gnorm: 0.001622 CPU: 1.420 Cycle: 35 Energy: -655.659488 Gnorm: 0.002063 CPU: 1.430 ** Hessian calculated ** Cycle: 36 Energy: -655.659493 Gnorm: 0.001301 CPU: 1.446 Cycle: 37 Energy: -655.659499 Gnorm: 0.001546 CPU: 1.455 Cycle: 38 Energy: -655.659505 Gnorm: 0.001440 CPU: 1.464 Cycle: 39 Energy: -655.659512 Gnorm: 0.001663 CPU: 1.474 Cycle: 40 Energy: -655.659520 Gnorm: 0.001546 CPU: 1.483 Cycle: 41 Energy: -655.659525 Gnorm: 0.001257 CPU: 1.492 Cycle: 42 Energy: -655.659530 Gnorm: 0.001407 CPU: 1.501 Cycle: 43 Energy: -655.659533 Gnorm: 0.001021 CPU: 1.511 Cycle: 44 Energy: -655.659535 Gnorm: 0.000911 CPU: 1.520 Cycle: 45 Energy: -655.659539 Gnorm: 0.000960 CPU: 1.529 ** Hessian calculated ** Cycle: 46 Energy: -655.659540 Gnorm: 0.000978 CPU: 1.545 Cycle: 47 Energy: -655.659542 Gnorm: 0.000973 CPU: 1.555 Cycle: 48 Energy: -655.659544 Gnorm: 0.001016 CPU: 1.564 Cycle: 49 Energy: -655.659547 Gnorm: 0.000944 CPU: 1.573 Cycle: 50 Energy: -655.659551 Gnorm: 0.000908 CPU: 1.582 Cycle: 51 Energy: -655.659554 Gnorm: 0.001050 CPU: 1.592 Cycle: 52 Energy: -655.659557 Gnorm: 0.001046 CPU: 1.601 Cycle: 53 Energy: -655.659560 Gnorm: 0.000995 CPU: 1.610 Cycle: 54 Energy: -655.659563 Gnorm: 0.000885 CPU: 1.619 Cycle: 55 Energy: -655.659566 Gnorm: 0.001227 CPU: 1.628 ** Hessian calculated ** Cycle: 56 Energy: -655.659568 Gnorm: 0.000709 CPU: 1.645 Cycle: 57 Energy: -655.659570 Gnorm: 0.000863 CPU: 1.654 Cycle: 58 Energy: -655.659572 Gnorm: 0.000653 CPU: 1.663 Cycle: 59 Energy: -655.659573 Gnorm: 0.000854 CPU: 1.672 Cycle: 60 Energy: -655.659575 Gnorm: 0.000692 CPU: 1.682 Cycle: 61 Energy: -655.659576 Gnorm: 0.000674 CPU: 1.691 Cycle: 62 Energy: -655.659577 Gnorm: 0.000650 CPU: 1.700 Cycle: 63 Energy: -655.659579 Gnorm: 0.000626 CPU: 1.709 Cycle: 64 Energy: -655.659579 Gnorm: 0.000532 CPU: 1.719 Cycle: 65 Energy: -655.659580 Gnorm: 0.000670 CPU: 1.728 ** Hessian calculated ** Cycle: 66 Energy: -655.659580 Gnorm: 0.000585 CPU: 1.744 Cycle: 67 Energy: -655.659581 Gnorm: 0.000519 CPU: 1.753 Cycle: 68 Energy: -655.659581 Gnorm: 0.000461 CPU: 1.763 Cycle: 69 Energy: -655.659582 Gnorm: 0.000496 CPU: 1.772 Cycle: 70 Energy: -655.659583 Gnorm: 0.000578 CPU: 1.781 Cycle: 71 Energy: -655.659584 Gnorm: 0.000587 CPU: 1.790 Cycle: 72 Energy: -655.659585 Gnorm: 0.000505 CPU: 1.800 Cycle: 73 Energy: -655.659585 Gnorm: 0.000526 CPU: 1.809 Cycle: 74 Energy: -655.659586 Gnorm: 0.000418 CPU: 1.818 Cycle: 75 Energy: -655.659587 Gnorm: 0.000607 CPU: 1.827 ** Hessian calculated ** Cycle: 76 Energy: -655.659587 Gnorm: 0.000394 CPU: 1.844 Cycle: 77 Energy: -655.659588 Gnorm: 0.000425 CPU: 1.853 **** Optimisation achieved **** Final energy = -655.65958850 eV Final Gnorm = 0.00036701 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 85.80396668 eV Monopole - monopole (real) = -155.22483277 eV Monopole - monopole (recip)= -582.24168554 eV Monopole - monopole (total)= -737.46651832 eV Dispersion (real+recip) = -3.99703686 eV -------------------------------------------------------------------------------- Total lattice energy = -655.65958850 eV -------------------------------------------------------------------------------- Total lattice energy = -63261.1276 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ca c 0.985422 0.269438 0.250000 0.000000 2 Ca c 0.485420 0.769476 0.749996 0.000000 3 Sr c 0.985422 0.269438 0.250000 0.000000 4 Sr c 0.485420 0.769476 0.749996 0.000000 5 Ca c 0.485477 0.769453 0.249997 0.000000 6 Ca c 0.985476 0.269487 0.750004 0.000000 7 Sr c 0.485477 0.769453 0.249997 0.000000 8 Sr c 0.985476 0.269487 0.750004 0.000000 9 Ti c 0.985450 0.769458 0.999995 0.000000 10 Ti c 0.485451 0.269461 0.999991 0.000000 11 Ti c 0.485451 0.269461 0.499994 0.000000 12 Ti c 0.985451 0.769459 0.499990 0.000000 13 O1 c 0.985106 0.769496 0.249995 0.000000 14 O1 c 0.485108 0.269449 0.749995 0.000000 15 O2 c 0.235386 0.019521 0.000145 0.000000 16 O2 c 0.735391 0.019405 0.999847 0.000000 17 O2 c 0.735380 0.019406 0.500140 0.000000 18 O2 c 0.235371 0.019532 0.499843 0.000000 19 O3 c 0.985773 0.769439 0.749990 0.000000 20 O3 c 0.485771 0.269495 0.249990 0.000000 21 O4 c 0.735494 0.519420 0.999844 0.000000 22 O4 c 0.235504 0.519519 0.000142 0.000000 23 O4 c 0.235514 0.519519 0.499846 0.000000 24 O4 c 0.735509 0.519408 0.500143 0.000000 25 O1 s 0.985133 0.769491 0.249997 0.000000 26 O1 s 0.485133 0.269452 0.749996 0.000000 27 O2 s 0.235388 0.019513 0.000135 0.000000 28 O2 s 0.735393 0.019413 0.999855 0.000000 29 O2 s 0.735379 0.019416 0.500130 0.000000 30 O2 s 0.235376 0.019524 0.499850 0.000000 31 O3 s 0.985753 0.769442 0.749990 0.000000 32 O3 s 0.485752 0.269488 0.249991 0.000000 33 O4 s 0.735494 0.519420 0.999852 0.000000 34 O4 s 0.235497 0.519520 0.000132 0.000000 35 O4 s 0.235510 0.519516 0.499854 0.000000 36 O4 s 0.735506 0.519410 0.500134 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ca c -0.001257 0.000908 0.000000 0.000000 2 Ca c -0.000781 0.002111 0.000517 0.000000 3 Sr c 0.000000 0.000000 0.000000 0.000000 4 Sr c 0.000000 0.000000 0.000000 0.000000 5 Ca c 0.000412 0.000973 0.000757 0.000000 6 Ca c -0.000610 0.001492 0.005003 0.000000 7 Sr c 0.000000 0.000000 0.000000 0.000000 8 Sr c 0.000000 0.000000 0.000000 0.000000 9 Ti c -0.000162 -0.005311 0.005173 0.000000 10 Ti c 0.002841 -0.004298 -0.008235 0.000000 11 Ti c 0.003829 -0.004006 0.004151 0.000000 12 Ti c 0.002936 -0.004563 -0.008088 0.000000 13 O1 c -0.008647 0.003282 -0.000959 0.000000 14 O1 c -0.005181 -0.003985 0.004084 0.000000 15 O2 c 0.001900 0.005182 0.000748 0.000000 16 O2 c -0.000565 -0.002245 0.001519 0.000000 17 O2 c 0.000095 -0.002078 0.001588 0.000000 18 O2 c -0.003158 0.000750 0.002335 0.000000 19 O3 c 0.002423 -0.002945 -0.004960 0.000000 20 O3 c 0.001446 0.004993 -0.007441 0.000000 21 O4 c -0.000557 0.004158 0.003072 0.000000 22 O4 c 0.001534 -0.004776 0.001987 0.000000 23 O4 c 0.000371 -0.000152 0.001164 0.000000 24 O4 c 0.001342 0.003279 0.000294 0.000000 25 O1 s -0.001109 0.003607 0.003338 0.000000 26 O1 s -0.005776 0.004368 -0.004716 0.000000 27 O2 s -0.005042 -0.005938 0.002065 0.000000 28 O2 s 0.000590 -0.000576 -0.000074 0.000000 29 O2 s -0.001451 0.004685 -0.002428 0.000000 30 O2 s -0.002678 0.001791 -0.004047 0.000000 31 O3 s 0.006332 -0.000194 0.001427 0.000000 32 O3 s 0.006764 0.000186 0.007302 0.000000 33 O4 s -0.000307 -0.001673 -0.004081 0.000000 34 O4 s 0.001828 0.007832 -0.001579 0.000000 35 O4 s 0.003093 -0.002950 -0.000127 0.000000 36 O4 s -0.000455 -0.003906 0.001741 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.008647 0.007832 0.008235 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Ca x 1.7583 -0.0001 -0.0000 y -0.0001 1.7583 -0.0000 z -0.0000 0.0000 1.7582 ------------------------------------------------------------------------------- 2 Ca x 1.7583 0.0001 -0.0000 y 0.0001 1.7583 0.0000 z -0.0000 0.0000 1.7582 ------------------------------------------------------------------------------- 3 Sr x 0.5825 -0.0000 -0.0000 y -0.0000 0.5825 0.0000 z -0.0000 0.0000 0.5824 ------------------------------------------------------------------------------- 4 Sr x 0.5825 0.0000 -0.0000 y 0.0000 0.5825 0.0000 z -0.0000 0.0000 0.5824 ------------------------------------------------------------------------------- 5 Ca x 1.7583 0.0001 0.0000 y 0.0001 1.7583 0.0000 z 0.0000 0.0000 1.7582 ------------------------------------------------------------------------------- 6 Ca x 1.7583 -0.0001 -0.0000 y -0.0001 1.7583 -0.0000 z -0.0000 -0.0000 1.7582 ------------------------------------------------------------------------------- 7 Sr x 0.5825 0.0000 0.0000 y 0.0000 0.5825 0.0000 z 0.0000 0.0000 0.5824 ------------------------------------------------------------------------------- 8 Sr x 0.5825 -0.0000 0.0000 y -0.0000 0.5825 -0.0000 z -0.0000 -0.0000 0.5824 ------------------------------------------------------------------------------- 9 Ti x 3.6792 0.0002 0.0008 y -0.0003 3.6791 0.0002 z -0.0014 0.0002 3.6681 ------------------------------------------------------------------------------- 10 Ti x 3.6793 -0.0002 -0.0008 y 0.0003 3.6794 0.0000 z 0.0014 0.0000 3.6678 ------------------------------------------------------------------------------- 11 Ti x 3.6792 0.0000 0.0008 y 0.0006 3.6791 -0.0000 z -0.0014 -0.0000 3.6680 ------------------------------------------------------------------------------- 12 Ti x 3.6793 -0.0000 -0.0008 y -0.0006 3.6794 -0.0002 z 0.0014 -0.0002 3.6677 ------------------------------------------------------------------------------- 13 O1 x -1.6656 -0.0001 -0.0000 y 0.0001 -1.6656 -0.0000 z -0.0000 -0.0000 -2.6781 ------------------------------------------------------------------------------- 14 O1 x -1.6656 0.0001 0.0000 y -0.0001 -1.6657 0.0000 z 0.0000 -0.0000 -2.6782 ------------------------------------------------------------------------------- 15 O2 x -2.1772 -0.5107 0.0000 y -0.5107 -2.1772 0.0000 z 0.0000 0.0000 -1.6651 ------------------------------------------------------------------------------- 16 O2 x -2.1772 0.5107 -0.0000 y 0.5107 -2.1772 0.0000 z -0.0000 0.0000 -1.6651 ------------------------------------------------------------------------------- 17 O2 x -2.1772 0.5107 0.0000 y 0.5107 -2.1772 0.0000 z 0.0000 -0.0000 -1.6651 ------------------------------------------------------------------------------- 18 O2 x -2.1772 -0.5107 -0.0000 y -0.5107 -2.1772 0.0000 z -0.0000 -0.0000 -1.6651 ------------------------------------------------------------------------------- 19 O3 x -1.6657 -0.0001 0.0000 y 0.0001 -1.6657 -0.0000 z 0.0000 0.0000 -2.6784 ------------------------------------------------------------------------------- 20 O3 x -1.6657 0.0001 -0.0000 y -0.0001 -1.6657 0.0000 z -0.0000 -0.0000 -2.6784 ------------------------------------------------------------------------------- 21 O4 x -2.1771 -0.5107 -0.0000 y -0.5107 -2.1772 -0.0000 z 0.0000 0.0000 -1.6651 ------------------------------------------------------------------------------- 22 O4 x -2.1772 0.5107 0.0000 y 0.5107 -2.1772 -0.0000 z -0.0000 0.0000 -1.6651 ------------------------------------------------------------------------------- 23 O4 x -2.1772 0.5107 -0.0000 y 0.5107 -2.1772 0.0000 z 0.0000 -0.0000 -1.6651 ------------------------------------------------------------------------------- 24 O4 x -2.1772 -0.5107 0.0000 y -0.5107 -2.1772 0.0000 z -0.0000 -0.0000 -1.6651 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 445.5094 90.1818 142.0107 0.0000 0.0000 -0.0000 2 90.1818 445.5099 142.0115 0.0000 0.0000 0.0000 3 142.0107 142.0115 395.6800 -0.0000 0.0000 -0.0000 4 0.0000 0.0000 -0.0000 177.4336 -0.0000 0.0000 5 0.0000 0.0000 0.0000 -0.0000 177.4337 -0.0000 6 -0.0000 0.0000 -0.0000 0.0000 -0.0000 125.6980 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002560 -0.000254 -0.000827 -0.000000 0.000000 0.000000 2 -0.000254 0.002560 -0.000827 -0.000000 0.000000 -0.000000 3 -0.000827 -0.000827 0.003121 0.000000 -0.000000 0.000000 4 -0.000000 -0.000000 0.000000 0.005636 0.000000 -0.000000 5 0.000000 0.000000 -0.000000 0.000000 0.005636 0.000000 6 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.007956 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 226.12186 226.12303 226.12245 Shear Modulus (GPa) = 152.61999 156.94607 154.78303 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.99545 6.07982 6.03778 Velocity P-wave (km/s) = 10.05902 10.12633 10.09273 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00442239 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 390.64389 390.64391 320.38612 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.09939 0.26510 Poissons Ratio (y) = 0.09939 0.26510 Poissons Ratio (z) = 0.32323 0.32323 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.01436 0.00861 0.00004 0.00001 0.00558 -0.00858 y -0.00698 -0.00723 0.00128 0.00558 0.00001 0.01155 z 0.00731 0.00730 0.00357 -0.00023 0.00292 0.00002 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00345 0.00184 -0.00189 0.00001 0.00315 -0.00683 y -0.00171 -0.00178 0.00157 0.00315 0.00001 0.00919 z 0.00139 0.00139 -0.00009 -0.00013 0.00165 0.00002 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 24.38009 0.00002 -0.00001 y 0.00002 24.38132 0.00002 z -0.00001 0.00002 24.10586 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.52860 0.00000 -0.00000 y 0.00000 2.52860 0.00000 z -0.00000 0.00000 2.52652 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 4.90977 2 = 4.93762 3 = 4.93774 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.58950 2 = 1.59016 3 = 1.59016 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 8 -------------------------------------------------------------------------------- (Core) Atomic information: -------------------------------------------------------------------------------- Atom 1(CaSr): Mass = 0.8629E-25 kg bbar = 0.5325E-04 Ang sigma_inc = 0.4638E-09 Ang^2 Sigma_coh = 0.3563E-07 Ang^2 Cartesian position = 5.39025710 1.47382519 1.93250000 Ang Fractional position = 0.98542177 0.26943788 0.25000000 Atom 2(CaSr): Mass = 0.8629E-25 kg bbar = 0.5325E-04 Ang sigma_inc = 0.4638E-09 Ang^2 Sigma_coh = 0.3563E-07 Ang^2 Cartesian position = 2.65524996 4.20903595 5.79746898 Ang Fractional position = 0.48542047 0.76947641 0.74999599 Atom 3(CaSr): Mass = 0.8629E-25 kg bbar = 0.5325E-04 Ang sigma_inc = 0.4638E-09 Ang^2 Sigma_coh = 0.3563E-07 Ang^2 Cartesian position = 2.65556051 4.20890613 1.93247474 Ang Fractional position = 0.48547724 0.76945268 0.24999673 Atom 4(CaSr): Mass = 0.8629E-25 kg bbar = 0.5325E-04 Ang sigma_inc = 0.4638E-09 Ang^2 Sigma_coh = 0.3563E-07 Ang^2 Cartesian position = 5.39055144 1.47409397 5.79753419 Ang Fractional position = 0.98547558 0.26948702 0.75000442 Atom 5(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 5.39041193 4.20893718 7.72996021 Ang Fractional position = 0.98545008 0.76945835 0.99999485 Atom 6(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 2.65541962 1.47394986 7.72992799 Ang Fractional position = 0.48545148 0.26946067 0.99999068 Atom 7(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 2.65541946 1.47394997 3.86495190 Ang Fractional position = 0.48545145 0.26946069 0.49999378 Atom 8(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 5.39041908 4.20893886 3.86492119 Ang Fractional position = 0.98545139 0.76945866 0.49998981 Atom 9(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 5.38853162 4.20914496 1.93246470 Ang Fractional position = 0.98510633 0.76949634 0.24999543 Atom 10(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 2.65354328 1.47388823 5.79746492 Ang Fractional position = 0.48510846 0.26944940 0.74999546 Atom 11(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.28756033 0.10677909 0.00112094 Ang Fractional position = 0.23538580 0.01952086 0.00014501 Atom 12(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 4.02258741 0.10614772 7.72881654 Ang Fractional position = 0.73539075 0.01940543 0.99984690 Atom 13(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 4.02253044 0.10615258 3.86607971 Ang Fractional position = 0.73538034 0.01940632 0.50013968 Atom 14(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.28747791 0.10684069 3.86378397 Ang Fractional position = 0.23537073 0.01953212 0.49984269 Atom 15(O3): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 5.39217866 4.20883376 5.79742024 Ang Fractional position = 0.98577306 0.76943944 0.74998968 Atom 16(O3): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 2.65716933 1.47413550 1.93242232 Ang Fractional position = 0.48577136 0.26949461 0.24998995 Atom 17(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 4.02315398 2.84122731 7.72879622 Ang Fractional position = 0.73549433 0.51941998 0.99984427 Atom 18(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.28820431 2.84176800 0.00109965 Ang Fractional position = 0.23550353 0.51951883 0.00014226 Atom 19(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.28826072 2.84176935 3.86381110 Ang Fractional position = 0.23551384 0.51951908 0.49984620 Atom 20(O4): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 4.02323244 2.84115906 3.86610892 Ang Fractional position = 0.73550867 0.51940751 0.50014346 -------------------------------------------------------------------------------- Start of PDF calculation -------------------------------------------------------------------------------- PDF information: Maximum radius = 6.000 Ang Number density = 0.086 Ang(^-3) (Sum{c_i bbar_i} )^2 = 0.1489E-08 Using primitive cell parameters 5.4700 5.4700 7.7300 Testing primitive vectors with x,y,z=-(n+1) to n, n= 2 [width output suppressed by keyword nowidth] PDF statistics: Maximum width^2 was 0.2435E-01 Ang^2 Number of pairs 1480 Angular frequency range used: 0.191649E+14 to 0.154258E+15 rad/s 0.305018E+01 to 0.245509E+02 THz PDF output being written to example46_Cap75Srp25TiO3.pdfs -------------------------------------------------------------------------------- End of PDF calculation -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 1.376414 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 12.79580 | 0.000 25.59160 | 0.000 38.38740 | 0.000 51.18320 | 0.000 63.97899 | 0.000 76.77479 | 0.000 89.57059 |********** 0.017 102.36639 |******************** 0.033 115.16219 |************************************************************ 0.100 127.95799 |********** 0.017 140.75379 |********** 0.017 153.54959 |****************************** 0.050 166.34539 |********** 0.017 179.14119 |**************************************** 0.067 191.93698 |********** 0.017 204.73278 | 0.000 217.52858 |********** 0.017 230.32438 | 0.000 243.12018 |****************************** 0.050 255.91598 |********** 0.017 268.71178 | 0.000 281.50758 |****************************** 0.050 294.30338 | 0.000 307.09917 |********** 0.017 319.89497 |********** 0.017 332.69077 | 0.000 345.48657 | 0.000 358.28237 |********** 0.017 371.07817 |******************** 0.033 383.87397 |******************** 0.033 396.66977 |******************** 0.033 409.46557 |********** 0.017 422.26137 | 0.000 435.05716 |******************** 0.033 447.85296 |********** 0.017 460.64876 | 0.000 473.44456 | 0.000 486.24036 |********** 0.017 499.03616 |********** 0.017 511.83196 | 0.000 524.62776 |********** 0.017 537.42356 | 0.000 550.21936 |******************** 0.033 563.01515 | 0.000 575.81095 |****************************** 0.050 588.60675 |******************** 0.033 601.40255 |********** 0.017 614.19835 | 0.000 626.99415 | 0.000 639.78995 | 0.000 652.58575 |******************** 0.033 665.38155 | 0.000 678.17734 |******************** 0.033 690.97314 | 0.000 703.76894 | 0.000 716.56474 | 0.000 729.36054 | 0.000 742.15634 | 0.000 754.95214 | 0.000 767.74794 | 0.000 780.54374 | 0.000 793.33954 |****************************** 0.050 806.13533 |********** 0.017 -------------------------------------------------------------------------------- Time to end of optimisation = 2.0404 seconds ******************************************************************************** * Output for configuration 4 : CaTiO3 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 89.08636869 eV Monopole - monopole (real) = -334.34475119 eV Monopole - monopole (recip)= -405.17322021 eV Monopole - monopole (total)= -739.51797141 eV Dispersion (real+recip) = -4.01125423 eV -------------------------------------------------------------------------------- Total lattice energy = -654.44285695 eV -------------------------------------------------------------------------------- Total lattice energy = -63143.7316 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 93 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -654.442857 Gnorm: 0.584946 CPU: 2.048 ** Hessian calculated ** Cycle: 1 Energy: -655.867008 Gnorm: 0.095161 CPU: 2.057 Cycle: 2 Energy: -655.970160 Gnorm: 0.057104 CPU: 2.065 Cycle: 3 Energy: -656.004880 Gnorm: 0.047127 CPU: 2.073 Cycle: 4 Energy: -656.024517 Gnorm: 0.028238 CPU: 2.080 Cycle: 5 Energy: -656.030016 Gnorm: 0.014746 CPU: 2.088 Cycle: 6 Energy: -656.030638 Gnorm: 0.003796 CPU: 2.095 Cycle: 7 Energy: -656.030698 Gnorm: 0.001712 CPU: 2.103 Cycle: 8 Energy: -656.030746 Gnorm: 0.001298 CPU: 2.112 Cycle: 9 Energy: -656.030773 Gnorm: 0.000885 CPU: 2.120 **** Optimisation achieved **** Final energy = -656.03077878 eV Final Gnorm = 0.00032479 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 94.02553319 eV Monopole - monopole (real) = -156.95497508 eV Monopole - monopole (recip)= -588.82486295 eV Monopole - monopole (total)= -745.77983802 eV Dispersion (real+recip) = -4.27647394 eV -------------------------------------------------------------------------------- Total lattice energy = -656.03077878 eV -------------------------------------------------------------------------------- Total lattice energy = -63296.9418 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ca c 0.993000 0.033000 0.250000 0.000000 2 Ca c 0.493000 0.533019 0.750000 0.000000 3 Ca c 0.492977 0.533000 0.250000 0.000000 4 Ca c 0.992977 0.033019 0.750000 0.000000 5 Ti c 0.992989 0.533009 0.000000 0.000000 6 Ti c 0.492989 0.033009 1.000000 0.000000 7 Ti c 0.492989 0.033009 0.500000 0.000000 8 Ti c 0.992989 0.533009 0.500000 0.000000 9 O1 c 0.992948 0.533002 0.250000 0.000000 10 O1 c 0.492948 0.033016 0.750000 0.000000 11 O1 c 0.493029 0.033002 0.250000 0.000000 12 O1 c 0.993029 0.533016 0.750000 0.000000 13 O2 c 0.743012 0.282986 0.999975 0.000000 14 O2 c 0.243012 0.283033 0.000025 0.000000 15 O2 c 0.742965 0.782986 0.500025 0.000000 16 O2 c 0.242965 0.783033 0.499975 0.000000 17 O2 c 0.242965 0.783033 0.000025 0.000000 18 O2 c 0.742965 0.782986 0.999975 0.000000 19 O2 c 0.243012 0.283033 0.499975 0.000000 20 O2 c 0.743012 0.282986 0.500025 0.000000 21 O1 s 0.992950 0.533002 0.250000 0.000000 22 O1 s 0.492950 0.033017 0.750000 0.000000 23 O1 s 0.493027 0.033002 0.250000 0.000000 24 O1 s 0.993027 0.533017 0.750000 0.000000 25 O2 s 0.743011 0.282985 0.999975 0.000000 26 O2 s 0.243011 0.283034 0.000025 0.000000 27 O2 s 0.742966 0.782985 0.500025 0.000000 28 O2 s 0.242966 0.783034 0.499975 0.000000 29 O2 s 0.242966 0.783034 0.000025 0.000000 30 O2 s 0.742966 0.782985 0.999975 0.000000 31 O2 s 0.243011 0.283034 0.499975 0.000000 32 O2 s 0.743011 0.282985 0.500025 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ca c 0.000000 0.000000 0.000000 0.000000 2 Ca c 0.000143 0.001908 -0.000000 0.000000 3 Ca c -0.000143 -0.001908 0.000000 0.000000 4 Ca c -0.000143 0.001908 -0.000000 0.000000 5 Ti c -0.000000 0.000000 0.000000 0.000000 6 Ti c 0.000000 -0.000000 -0.000000 0.000000 7 Ti c 0.000000 0.000000 -0.000000 0.000000 8 Ti c 0.000000 -0.000000 0.000000 0.000000 9 O1 c 0.000938 0.003907 -0.000000 0.000000 10 O1 c 0.000938 -0.003907 0.000000 0.000000 11 O1 c -0.000938 0.003907 0.000000 0.000000 12 O1 c -0.000938 -0.003907 -0.000000 0.000000 13 O2 c -0.000406 0.003100 0.003550 0.000000 14 O2 c -0.000406 -0.003100 -0.003550 0.000000 15 O2 c 0.000406 0.003100 -0.003550 0.000000 16 O2 c 0.000406 -0.003100 0.003550 0.000000 17 O2 c 0.000406 -0.003100 -0.003550 0.000000 18 O2 c 0.000406 0.003100 0.003550 0.000000 19 O2 c -0.000406 -0.003100 0.003550 0.000000 20 O2 c -0.000406 0.003100 -0.003550 0.000000 21 O1 s 0.000987 -0.007333 -0.000000 0.000000 22 O1 s 0.000987 0.007333 0.000000 0.000000 23 O1 s -0.000987 -0.007333 0.000000 0.000000 24 O1 s -0.000987 0.007333 0.000000 0.000000 25 O2 s 0.000871 -0.003396 -0.006524 0.000000 26 O2 s 0.000871 0.003396 0.006524 0.000000 27 O2 s -0.000871 -0.003396 0.006524 0.000000 28 O2 s -0.000871 0.003396 -0.006524 0.000000 29 O2 s -0.000871 0.003396 0.006524 0.000000 30 O2 s -0.000871 -0.003396 -0.006524 0.000000 31 O2 s 0.000871 0.003396 -0.006524 0.000000 32 O2 s 0.000871 -0.003396 0.006524 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000987 0.007333 0.006524 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Ca x 2.3363 -0.0000 -0.0000 y -0.0000 2.3403 -0.0000 z 0.0000 -0.0000 2.3380 ------------------------------------------------------------------------------- 2 Ca x 2.3363 0.0000 -0.0000 y 0.0000 2.3403 -0.0000 z 0.0000 -0.0000 2.3380 ------------------------------------------------------------------------------- 3 Ca x 2.3363 0.0000 -0.0000 y 0.0000 2.3403 0.0000 z -0.0000 0.0000 2.3380 ------------------------------------------------------------------------------- 4 Ca x 2.3363 -0.0000 -0.0000 y -0.0000 2.3403 0.0000 z -0.0000 0.0000 2.3380 ------------------------------------------------------------------------------- 5 Ti x 3.4409 0.0002 0.0002 y -0.0000 3.4722 -0.0000 z -0.0000 -0.0000 3.4331 ------------------------------------------------------------------------------- 6 Ti x 3.4409 -0.0002 -0.0002 y 0.0000 3.4722 -0.0000 z 0.0000 -0.0000 3.4331 ------------------------------------------------------------------------------- 7 Ti x 3.4409 -0.0002 0.0002 y 0.0000 3.4722 0.0000 z -0.0000 0.0000 3.4331 ------------------------------------------------------------------------------- 8 Ti x 3.4409 0.0002 -0.0002 y -0.0000 3.4722 0.0000 z 0.0000 0.0000 3.4331 ------------------------------------------------------------------------------- 9 O1 x -1.6465 -0.0000 0.0000 y 0.0000 -1.6389 0.0000 z 0.0000 -0.0000 -2.4879 ------------------------------------------------------------------------------- 10 O1 x -1.6465 0.0000 0.0000 y -0.0000 -1.6389 0.0000 z 0.0000 -0.0000 -2.4879 ------------------------------------------------------------------------------- 11 O1 x -1.6465 0.0000 0.0000 y -0.0000 -1.6389 -0.0000 z 0.0000 0.0000 -2.4879 ------------------------------------------------------------------------------- 12 O1 x -1.6465 -0.0000 0.0000 y 0.0000 -1.6389 -0.0000 z 0.0000 0.0000 -2.4879 ------------------------------------------------------------------------------- 13 O2 x -2.0653 -0.4387 0.0000 y -0.4245 -2.0868 0.0000 z 0.0000 -0.0000 -1.6416 ------------------------------------------------------------------------------- 14 O2 x -2.0653 0.4387 -0.0000 y 0.4245 -2.0868 0.0000 z -0.0000 -0.0000 -1.6416 ------------------------------------------------------------------------------- 15 O2 x -2.0653 0.4387 0.0000 y 0.4245 -2.0868 -0.0000 z 0.0000 0.0000 -1.6416 ------------------------------------------------------------------------------- 16 O2 x -2.0653 -0.4387 -0.0000 y -0.4245 -2.0868 -0.0000 z -0.0000 0.0000 -1.6416 ------------------------------------------------------------------------------- 17 O2 x -2.0653 -0.4387 0.0000 y -0.4245 -2.0868 0.0000 z 0.0000 -0.0000 -1.6416 ------------------------------------------------------------------------------- 18 O2 x -2.0653 0.4387 -0.0000 y 0.4245 -2.0868 0.0000 z -0.0000 -0.0000 -1.6416 ------------------------------------------------------------------------------- 19 O2 x -2.0653 0.4387 0.0000 y 0.4245 -2.0868 -0.0000 z 0.0000 0.0000 -1.6416 ------------------------------------------------------------------------------- 20 O2 x -2.0653 -0.4387 -0.0000 y -0.4245 -2.0868 -0.0000 z -0.0000 0.0000 -1.6416 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 478.0635 117.0871 156.7347 -0.0000 -0.0000 -0.0000 2 117.0871 485.0472 152.4820 -0.0000 -0.0000 -0.0000 3 156.7347 152.4820 448.1604 -0.0000 -0.0000 -0.0000 4 -0.0000 -0.0000 -0.0000 180.5488 -0.0000 -0.0000 5 -0.0000 -0.0000 -0.0000 -0.0000 182.6671 0.0000 6 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 144.3085 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.002416 -0.000356 -0.000724 -0.000000 0.000000 0.000000 2 -0.000356 0.002361 -0.000679 0.000000 -0.000000 0.000000 3 -0.000724 -0.000679 0.002716 0.000000 0.000000 0.000000 4 -0.000000 0.000000 0.000000 0.005539 0.000000 0.000000 5 0.000000 -0.000000 0.000000 0.000000 0.005474 -0.000000 6 0.000000 0.000000 0.000000 0.000000 -0.000000 0.006930 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 251.53654 251.54206 251.53930 Shear Modulus (GPa) = 165.13759 167.16940 166.15350 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.39458 6.43380 6.41422 Velocity P-wave (km/s) = 10.80765 10.83870 10.82318 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00397557 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 413.86379 423.56182 368.25030 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.15064 0.26662 Poissons Ratio (y) = 0.14719 0.25000 Poissons Ratio (z) = 0.29965 0.28756 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 y -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 y -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 16.81757 -0.00000 -0.00000 y -0.00000 19.33869 -0.00000 z -0.00000 -0.00000 17.68007 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.54568 -0.00000 -0.00000 y -0.00000 2.54691 -0.00000 z -0.00000 -0.00000 2.54176 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 4.10092 2 = 4.20477 3 = 4.39758 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.59429 2 = 1.59552 3 = 1.59591 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 8 -------------------------------------------------------------------------------- (Core) Atomic information: -------------------------------------------------------------------------------- Atom 1(Ca): Mass = 0.6656E-25 kg bbar = 0.4760E-04 Ang sigma_inc = 0.4276E-09 Ang^2 Sigma_coh = 0.2847E-07 Ang^2 Cartesian position = 5.34085050 0.17958270 1.91000000 Ang Fractional position = 0.99300000 0.03300000 0.25000000 Atom 2(Ca): Mass = 0.6656E-25 kg bbar = 0.4760E-04 Ang sigma_inc = 0.4276E-09 Ang^2 Sigma_coh = 0.2847E-07 Ang^2 Cartesian position = 2.65160050 2.90063553 5.73000000 Ang Fractional position = 0.49300000 0.53301890 0.75000000 Atom 3(Ca): Mass = 0.6656E-25 kg bbar = 0.4760E-04 Ang sigma_inc = 0.4276E-09 Ang^2 Sigma_coh = 0.2847E-07 Ang^2 Cartesian position = 2.65147835 2.90053270 1.91000000 Ang Fractional position = 0.49297729 0.53300000 0.25000000 Atom 4(Ca): Mass = 0.6656E-25 kg bbar = 0.4760E-04 Ang sigma_inc = 0.4276E-09 Ang^2 Sigma_coh = 0.2847E-07 Ang^2 Cartesian position = 5.34072835 0.17968553 5.73000000 Ang Fractional position = 0.99297729 0.03301890 0.75000000 Atom 5(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 5.34078943 2.90058412 0.00000000 Ang Fractional position = 0.99298864 0.53300945 0.00000000 Atom 6(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 2.65153943 0.17963412 7.64000000 Ang Fractional position = 0.49298864 0.03300945 1.00000000 Atom 7(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 2.65153943 0.17963412 3.82000000 Ang Fractional position = 0.49298864 0.03300945 0.50000000 Atom 8(Ti): Mass = 0.7951E-25 kg bbar = -0.3438E-04 Ang sigma_inc = 0.2865E-07 Ang^2 Sigma_coh = 0.1485E-07 Ang^2 Cartesian position = 5.34078943 2.90058412 3.82000000 Ang Fractional position = 0.99298864 0.53300945 0.50000000 Atom 9(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 5.34057170 2.90054581 1.91000000 Ang Fractional position = 0.99294816 0.53300241 0.25000000 Atom 10(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 2.65132170 0.17967242 5.73000000 Ang Fractional position = 0.49294816 0.03301649 0.75000000 Atom 11(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 2.65175716 0.17959581 1.91000000 Ang Fractional position = 0.49302913 0.03300241 0.25000000 Atom 12(O1): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 5.34100716 2.90062242 5.73000000 Ang Fractional position = 0.99302913 0.53301649 0.75000000 Atom 13(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.99629120 1.53998100 7.63980552 Ang Fractional position = 0.74301222 0.28298590 0.99997454 Atom 14(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.30704120 1.54023724 0.00019448 Ang Fractional position = 0.24301222 0.28303299 0.00002546 Atom 15(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.99603765 4.26093100 3.82019448 Ang Fractional position = 0.74296507 0.78298590 0.50002546 Atom 16(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.30678765 4.26118724 3.81980552 Ang Fractional position = 0.24296507 0.78303299 0.49997454 Atom 17(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.30678765 4.26118724 0.00019448 Ang Fractional position = 0.24296507 0.78303299 0.00002546 Atom 18(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.99603765 4.26093100 7.63980552 Ang Fractional position = 0.74296507 0.78298590 0.99997454 Atom 19(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 1.30704120 1.54023724 3.81980552 Ang Fractional position = 0.24301222 0.28303299 0.49997454 Atom 20(O2): Mass = 0.2657E-25 kg bbar = 0.5803E-04 Ang sigma_inc = 0.2987E-11 Ang^2 Sigma_coh = 0.4232E-07 Ang^2 Cartesian position = 3.99629120 1.53998100 3.82019448 Ang Fractional position = 0.74301222 0.28298590 0.50002546 -------------------------------------------------------------------------------- Start of PDF calculation -------------------------------------------------------------------------------- PDF information: Maximum radius = 6.000 Ang Number density = 0.089 Ang(^-3) (Sum{c_i bbar_i} )^2 = 0.1403E-08 Using primitive cell parameters 5.3785 5.4419 7.6400 Testing primitive vectors with x,y,z=-(n+1) to n, n= 2 [width output suppressed by keyword nowidth] PDF statistics: Maximum width^2 was 0.2466E-01 Ang^2 Number of pairs 1480 Angular frequency range used: 0.212015E+14 to 0.160263E+15 rad/s 0.337432E+01 to 0.255066E+02 THz PDF output being written to example46_CaTio3.pdfs -------------------------------------------------------------------------------- End of PDF calculation -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 1.452452 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 13.29387 | 0.000 26.58775 | 0.000 39.88162 | 0.000 53.17549 | 0.000 66.46936 | 0.000 79.76324 | 0.000 93.05711 | 0.000 106.35098 |************ 0.017 119.64486 |************ 0.017 132.93873 |************************ 0.033 146.23260 |************************************************************ 0.083 159.52647 |************************ 0.033 172.82035 |************************************************************ 0.083 186.11422 |************ 0.017 199.40809 |************************************ 0.050 212.70197 | 0.000 225.99584 |************ 0.017 239.28971 | 0.000 252.58358 |************************************ 0.050 265.87746 | 0.000 279.17133 |************************ 0.033 292.46520 |************************ 0.033 305.75908 |************ 0.017 319.05295 |************ 0.017 332.34682 | 0.000 345.64069 | 0.000 358.93457 |************ 0.017 372.22844 |************ 0.017 385.52231 |************ 0.017 398.81619 |************************************************ 0.067 412.11006 |************ 0.017 425.40393 | 0.000 438.69780 |************ 0.017 451.99168 |************************ 0.033 465.28555 | 0.000 478.57942 | 0.000 491.87330 | 0.000 505.16717 |************ 0.017 518.46104 |************ 0.017 531.75491 | 0.000 545.04879 | 0.000 558.34266 |************************ 0.033 571.63653 | 0.000 584.93041 | 0.000 598.22428 |************************************ 0.050 611.51815 |************ 0.017 624.81202 | 0.000 638.10590 |************ 0.017 651.39977 |************************ 0.033 664.69364 | 0.000 677.98752 | 0.000 691.28139 | 0.000 704.57526 |************************ 0.033 717.86914 | 0.000 731.16301 |************************ 0.033 744.45688 | 0.000 757.75075 | 0.000 771.04463 | 0.000 784.33850 | 0.000 797.63237 | 0.000 810.92625 |************ 0.017 824.22012 |************************ 0.033 837.51399 |************ 0.017 -------------------------------------------------------------------------------- Time to end of optimisation = 2.2857 seconds Peak dynamic memory used = 1.11 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.4609 Calculation of real space energy and derivatives 1.4469 Calculation of phonons 0.6376 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0054 Symmetry generation of equivalent positions 0.0029 -------------------------------------------------------------------------------- Total CPU time 2.2858 -------------------------------------------------------------------------------- Job Finished at 15:30.13 21st December 2016 ******************************************* gulp < ./example47.gin | tee ./example47.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * eckart - remove rotation/translation from vibrations of molecules * * eigenvectors - output phonon eigenvectors * * intensity - calculate phonon eigenvectors and estimate IR intensities * * molecule - molecule option activated, Coulomb subtract within molecule * ******************************************************************************** Job Started at 15:30.13 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OH2 Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 O2 c 0.2000 0.0000 0.0000 0.00000 1.000000 2 H2 c 0.8000 * 0.6000 * 0.3000 * 0.00000 1.000000 3 H2 c -0.8000 * 0.6000 * 0.1000 * 0.00000 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : O2 c 1 H2 c 2 H2 c 3 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O2 Core 8 16.00 0.000000 0.730 0.000 1.360 H2 Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H2 c O2 c Harmonic 45.9 1.01 0.00 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- O2 c H2 c H2 c 3.291 0.0000 0.0000 113.240 Bonded -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.86478699 eV Three-body potentials = 0.06910562 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.93389261 eV -------------------------------------------------------------------------------- Total lattice energy = 90.1064 kJ/mol -------------------------------------------------------------------------------- Number of variables = 6 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Start of cluster optimisation : Cycle: 0 Energy: 0.933893 Gnorm: 1.493811 CPU: 0.007 ** Hessian calculated ** Cycle: 1 Energy: 0.087172 Gnorm: 0.203745 CPU: 0.008 ** Hessian calculated ** Cycle: 2 Energy: 0.000838 Gnorm: 0.046177 CPU: 0.008 Cycle: 3 Energy: 0.000106 Gnorm: 0.015835 CPU: 0.008 Cycle: 4 Energy: 0.000008 Gnorm: 0.004078 CPU: 0.008 **** Optimisation achieved **** Final energy = 0.00000028 eV Final Gnorm = 0.00078995 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000024 eV Three-body potentials = 0.00000005 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.00000028 eV -------------------------------------------------------------------------------- Total lattice energy = 0.0000 kJ/mol -------------------------------------------------------------------------------- Final cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 O2 c 0.200000 0.000000 0.000000 0.000000 2 H2 c 0.847883 0.697903 0.342699 0.000000 3 H2 c -0.761906 0.314712 -0.002221 0.000000 -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 O2 c 0.000000 0.000000 0.000000 0.000000 2 H2 c 0.002147 0.001518 0.000838 0.000000 3 H2 c -0.003783 0.000703 -0.000209 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.003783 0.001518 0.000838 0.000000 -------------------------------------------------------------------------------- Moment of inertia tensor (10^-46 x kgm^2): ------------------------------------------------------------------------------- x y z Principal axis system ------------------------------------------------------------------------------- x 0.11 -0.03 -0.04 0.092323 y -0.03 0.24 -0.04 0.239603 z -0.04 -0.04 0.31 0.331925 ------------------------------------------------------------------------------- Centre of mass (Ang) = 0.182399 0.056756 0.019083 ------------------------------------------------------------------------------- Vibrational Frequency Calculation : -------------------------------------------------------------------------------- Frequencies (cm-1) and Eigenvectors : Frequency -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 IR Intensity 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 in X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 in Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 in Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Raman Intsty 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 x 0.041742 0.285014 0.200298 0.679986 0.565076 0.113616 1 y -0.093899 0.374313 0.128459 -0.625649 0.572662 -0.135392 1 z -0.028861 0.181837 -0.961588 0.097773 0.129816 -0.034473 2 x -0.126238 -0.128584 -0.017693 0.035418 0.175113 0.508116 2 y 0.084728 0.580630 0.005019 -0.045461 -0.085774 -0.186742 2 z 0.030641 -0.566770 -0.057502 0.053053 0.437651 -0.604280 3 x 0.070973 -0.044388 -0.000936 0.110246 0.183208 0.208285 3 y 0.154503 -0.260991 -0.122653 -0.342345 0.269715 0.515518 3 z -0.967288 -0.024720 0.006132 0.033644 0.004941 0.014888 Frequency 1370.0376 3584.0135 3668.0858 IR Intensity 0.0000 0.0000 0.0000 in X 0.0000 0.0000 0.0000 in Y 0.0000 0.0000 0.0000 in Z 0.0000 0.0000 0.0000 Raman Intsty 0.0001 0.5875 0.0000 1 x -0.076872 -0.054821 0.270906 1 y 0.247891 0.176784 0.064491 1 z 0.083350 0.059441 0.058047 2 x 0.543984 -0.439175 -0.433963 2 y -0.400250 -0.482325 -0.467473 2 z -0.082096 -0.235769 -0.229548 3 x -0.238020 0.657370 -0.644283 3 y -0.586393 -0.221301 0.210790 3 z -0.249650 -0.000817 -0.001489 -------------------------------------------------------------------------------- Vibrational properties (for cluster): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.534508 eV -------------------------------------------------------------------------------- Time to end of optimisation = 0.0109 seconds Peak dynamic memory used = 0.47 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of phonons 0.0017 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0004 -------------------------------------------------------------------------------- Total CPU time 0.0109 -------------------------------------------------------------------------------- Job Finished at 15:30.13 21st December 2016 ******************************************* gulp < ./example48.gin | tee ./example48.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * conp - constant pressure calculation * * molecule - molecule option activated, Coulomb subtract within molecule * ******************************************************************************** * Example of fitting to the eigenvectors from an ab initio * * calculation on water at the M06/6-31+G** level. * ******************************************************************************** Job Started at 15:30.13 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OH2 Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.0000 0.0000 0.1160 0.00000 1.000000 2 H c -0.7660 * 0.0000 * -0.4651 * 0.00000 1.000000 3 H c 0.7660 * 0.0000 * -0.4641 * 0.00000 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : O c 1 H c 2 H c 3 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 0.000000 0.730 0.000 1.360 H Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H c O c Harmonic 5.93 1.01 0.00 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- O c H c H c 33.26 0.0000 0.0000 113.240 Bonded -------------------------------------------------------------------------------- Number of variables = 4 Number of observables = 8 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Mode 1609.540000 0.1000 1 1 1 2 Mode 3871.900000 0.1000 1 2 1 3 Derivative 0.000000 1.0000 2 x 1 4 Derivative 0.000000 1.0000 2 y 1 5 Derivative 0.000000 1.0000 2 z 1 6 Derivative 0.000000 1.0000 3 x 1 7 Derivative 0.000000 1.0000 3 y 1 8 Derivative 0.000000 1.0000 3 z 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 5.930000 Harmonic k2 2 1.012000 Harmonic r0 3 33.261360 Three-body cnst 1 4 113.240000 Three-body angl 1 -------------------------------------------------------------------------------- Symmetry not used for fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Dumpfile to be written after every cycle Start of fitting : Cycle: 0 Sum sqs: 1553526.600129 Gnorm:1533357.363916 CPU: 0.009 ** Hessian calculated ** Cycle: 1 Sum sqs: 693524.698609 Gnorm:1245677.928126 CPU: 0.010 Cycle: 2 Sum sqs: 631626.251843 Gnorm:1805056.601926 CPU: 0.013 Cycle: 3 Sum sqs: 517330.395170 Gnorm: 712862.016006 CPU: 0.015 Cycle: 4 Sum sqs: 497749.425280 Gnorm: 777349.399832 CPU: 0.017 Cycle: 5 Sum sqs: 442957.045786 Gnorm: 826428.171276 CPU: 0.019 Cycle: 6 Sum sqs: 264252.028652 Gnorm: 473707.838159 CPU: 0.021 Cycle: 7 Sum sqs: 13924.228979 Gnorm: 123112.829291 CPU: 0.024 Cycle: 8 Sum sqs: 13573.355357 Gnorm: 54881.221882 CPU: 0.026 Cycle: 9 Sum sqs: 12960.336368 Gnorm: 27379.639347 CPU: 0.027 Cycle: 10 Sum sqs: 12826.214971 Gnorm: 75807.905291 CPU: 0.029 Cycle: 11 Sum sqs: 11295.159550 Gnorm: 65191.509690 CPU: 0.032 Cycle: 12 Sum sqs: 5843.254112 Gnorm: 103999.688910 CPU: 0.034 Cycle: 13 Sum sqs: 2605.257541 Gnorm: 71216.289056 CPU: 0.035 Cycle: 14 Sum sqs: 2382.172498 Gnorm: 62306.950912 CPU: 0.037 Cycle: 15 Sum sqs: 2014.405660 Gnorm: 21270.641575 CPU: 0.039 Cycle: 16 Sum sqs: 1081.732003 Gnorm: 50892.246013 CPU: 0.041 Cycle: 17 Sum sqs: 443.087941 Gnorm: 60426.187493 CPU: 0.042 Cycle: 18 Sum sqs: 221.838553 Gnorm: 2718.212870 CPU: 0.044 Cycle: 19 Sum sqs: 64.708789 Gnorm: 21654.477490 CPU: 0.046 Cycle: 20 Sum sqs: 30.311623 Gnorm: 448.780819 CPU: 0.048 ** Hessian calculated ** Cycle: 21 Sum sqs: 27.327218 Gnorm: 2317.920360 CPU: 0.050 Cycle: 22 Sum sqs: 20.198380 Gnorm: 6003.268566 CPU: 0.052 Cycle: 23 Sum sqs: 12.441588 Gnorm: 9848.118377 CPU: 0.054 Cycle: 24 Sum sqs: 5.649495 Gnorm: 2069.408947 CPU: 0.055 Cycle: 25 Sum sqs: 3.092219 Gnorm: 2250.926751 CPU: 0.057 Cycle: 26 Sum sqs: 2.429857 Gnorm: 2801.545620 CPU: 0.059 Cycle: 27 Sum sqs: 2.087527 Gnorm: 173.049665 CPU: 0.061 Cycle: 28 Sum sqs: 2.054199 Gnorm: 181.611816 CPU: 0.062 Cycle: 29 Sum sqs: 2.018115 Gnorm: 567.643017 CPU: 0.064 Cycle: 30 Sum sqs: 0.696774 Gnorm: 948.156411 CPU: 0.065 Cycle: 31 Sum sqs: 0.018906 Gnorm: 611.197222 CPU: 0.067 Cycle: 32 Sum sqs: 0.000976 Gnorm: 20.303203 CPU: 0.069 Cycle: 33 Sum sqs: 0.000529 Gnorm: 9.822651 CPU: 0.071 Cycle: 34 Sum sqs: 0.000516 Gnorm: 0.741804 CPU: 0.072 **** Fit completed successfully **** Final sum of squares = 0.000516 Final gradient norm = 0.741804 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 5.930000 53.192988 Harmonic k2 2 1.012000 0.961131 Harmonic r0 3 33.261360 4.130765 Three-body cnst 1 4 113.240000 105.676229 Three-body angl 1 -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 -0.003605 Harmonic k2 2 0.444261 Harmonic r0 3 -0.594045 Three-body cnst 1 4 -0.001606 Three-body angl 1 -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Mode 1609.54000 1609.53967 0.00000 -0.000 2 Mode 3871.90000 3871.89991 0.00000 -0.000 3 Derivative 0.00000 -0.01269 0.00016 4 Derivative 0.00000 0.00000 0.00000 5 Derivative 0.00000 -0.00959 0.00009 6 Derivative 0.00000 -0.01291 0.00017 7 Derivative 0.00000 0.00000 0.00000 8 Derivative 0.00000 0.00982 0.00010 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Mode 0.9796 1609.54000 4559.06217 1609.53967 2 Mode 0.9842 3871.90000 1257.59601 3871.89991 3 Derivative 0.00000 2.99493 -0.01269 4 Derivative 0.00000 0.00000 0.00000 5 Derivative 0.00000 -3.45160 -0.00959 6 Derivative 0.00000 -2.99666 -0.01291 7 Derivative 0.00000 0.00000 0.00000 8 Derivative 0.00000 -3.45421 0.00982 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H c O c Harmonic 53.2 0.961 0.00 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- O c H c H c 4.131 0.0000 0.0000 105.676 Bonded -------------------------------------------------------------------------------- Total time to end of fitting = 0.0732 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000485 eV Three-body potentials = 0.00000000 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.00000485 eV -------------------------------------------------------------------------------- Total lattice energy = 0.0005 kJ/mol -------------------------------------------------------------------------------- Peak dynamic memory used = 0.47 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0033 Calculation of three-body energy and derivatives 0.0032 Calculation of molecules and connectivity 0.0043 Calculation of phonons 0.0217 Calculation of scattering 0.0000 Sum of squares for fitting 0.0102 -------------------------------------------------------------------------------- Total CPU time 0.0735 -------------------------------------------------------------------------------- Dump file written as example48.res Job Finished at 15:30.14 21st December 2016 ******************************************* gulp < ./example49.gin | tee ./example49.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * potential - calculate electrostatic site potentials * * molmec - molecule option activated, Coulomb subtract 1-2/1-3 terms * * noautobond - do not compute bonds based on covalent radii * ******************************************************************************** Job Started at 15:30.14 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = H10C8 Number of irreducible atoms/shells = 18 Total number atoms/shells = 18 Dimensionality = 0 : Cluster Charge on cluster = -0.001000 Initial cluster dipoles : x = -0.044419 e.Angs y = -0.027827 e.Angs z = -0.046289 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 H1 c 0.0000 * 0.0000 * 0.0000 * 0.08300 1.000000 2 C1 c 1.1187 * 0.0000 * 0.0000 * -0.17900 1.000000 3 H1 c 1.4700 * 1.0608 * 0.0000 * 0.08000 1.000000 4 H1 c 1.4667 * -0.4848 * -0.9467 * 0.08500 1.000000 5 C2 c 1.6365 * -0.7425 * 1.1721 * -0.06700 1.000000 6 C2 c 1.1899 -2.0445 1.4255 -0.13300 1.000000 7 C2 c 1.6886 * -2.7575 * 2.5192 * -0.06600 1.000000 8 C2 c 2.6299 * -2.1690 * 3.3642 * -0.13400 1.000000 9 C2 c 3.0739 * -0.8704 * 3.1194 * -0.12400 1.000000 10 C2 c 2.5815 * -0.1575 * 2.0254 * -0.13500 1.000000 11 H1 c 0.4431 * -2.5061 * 0.7635 * 0.13100 1.000000 12 H1 c 3.8132 * -0.4033 * 3.7859 * 0.13000 1.000000 13 H1 c 2.9310 * 0.8662 * 1.8296 * 0.13000 1.000000 14 H1 c 3.0286 * -2.7323 * 4.2208 * 0.13000 1.000000 15 C1 c 1.2042 * -4.1356 * 2.7731 * -0.18000 1.000000 16 H1 c 1.4099 * -4.7892 * 1.8892 * 0.08400 1.000000 17 H1 c 0.1005 * -4.1313 * 2.9544 * 0.08400 1.000000 18 H1 c 1.7043 * -4.5845 * 3.6643 * 0.08000 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : H1 c 1 C1 c 2 H1 c 3 H1 c 4 C2 c 5 : C2 c 6 C2 c 7 C2 c 8 C2 c 9 C2 c 10 : H1 c 11 H1 c 12 H1 c 13 H1 c 14 C1 c 15 : H1 c 16 H1 c 17 H1 c 18 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C1 Core 6 12.01 0.000000 0.770 0.000 1.530 C_3 C2 Core 6 12.01 0.000000 0.770 0.000 1.530 C_R H1 Core 1 1.01 0.000000 0.370 0.000 1.080 H_ -------------------------------------------------------------------------------- Universal Force Field (UFF) species output: -------------------------------------------------------------------------------- Species Type Radius Theta Distance Energy Zeta Zeff (Ang) (degrees) (Ang) (eV) (e) -------------------------------------------------------------------------------- H1 Core 0.3540 180.000 2.8860 0.0019 12.0000 0.7120 C1 Core 0.7570 109.471 3.8510 0.0046 12.7300 1.9120 C2 Core 0.7290 120.000 3.8510 0.0046 12.7300 1.9120 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C1 c C1 c Lennard 12 6 0.484E+05 29.7 0.00 0.00 3Bond 10.000 C1 c C2 c Lennard 12 6 0.484E+05 29.7 0.00 0.00 3Bond 10.000 H1 c C1 c Lennard 12 6 0.555E+04 8.09 0.00 0.00 3Bond 10.000 C2 c C2 c Lennard 12 6 0.484E+05 29.7 0.00 0.00 3Bond 10.000 H1 c C2 c Lennard 12 6 0.555E+04 8.09 0.00 0.00 3Bond 10.000 H1 c H1 c Lennard 12 6 637. 2.20 0.00 0.00 3Bond 10.000 -------------------------------------------------------------------------------- Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C1 c C1 c Harmonic 30.3 1.51 0.00 0.00 0.000 1 Bond single cyc C1 c C2 c Harmonic 32.1 1.49 0.00 0.00 0.000 1 Bond single cyc H1 c C1 c Harmonic 28.7 1.11 0.00 0.00 0.000 1 Bond single cyc C2 c C2 c Harmonic 34.0 1.46 0.00 0.00 0.000 1 Bond single cyc H1 c C2 c Harmonic 31.0 1.08 0.00 0.00 0.000 1 Bond single cyc H1 c H1 c Harmonic 41.1 0.708 0.00 0.00 0.000 1 Bond single cyc C2 c C2 c Harmonic 40.1 1.38 0.00 0.00 0.000 1 Bond resonant cyc -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Linear-threebody form: -------------------------------------------------------------------------------- Atom Type Atom Type Atom Type Force Const n Cutoff Cutoff Cutoff 1 2 3 (eV) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C2 c C1 c C1 c 0.857601 3 Bonded C2 c C1 c C2 c 0.882200 3 Bonded C2 c H1 c C1 c 0.479647 3 Bonded C2 c C2 c C2 c 0.907965 3 Bonded C2 c H1 c C2 c 0.497521 3 Bonded C2 c H1 c H1 c 0.308564 3 Bonded H1 c C1 c C1 c 9.63830 1 Bonded H1 c C1 c C2 c 10.0124 1 Bonded H1 c H1 c C1 c 6.53124 1 Bonded H1 c C2 c C2 c 10.4060 1 Bonded H1 c H1 c C2 c 6.84247 1 Bonded H1 c H1 c H1 c 5.14222 1 Bonded C2 c C2 c C2 c 1.07252 3 Bonded C2 c C1 c C2 c 0.955339 3 Bonded C2 c C2 c C2 c 0.984693 3 Bonded C2 c H1 c C2 c 0.552068 3 Bonded -------------------------------------------------------------------------------- UFF non-linear threebody form: -------------------------------------------------------------------------------- Atom Type Atom Type Atom Type Force Const Theta0 Cutoff Cutoff Cutoff 1 2 3 (eV) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C1 c C1 c C1 c 9.28890 109.47 Bonded C1 c C1 c C2 c 9.54986 109.47 Bonded C1 c H1 c C1 c 5.08732 109.47 Bonded C1 c C2 c C2 c 9.82393 109.47 Bonded C1 c H1 c C2 c 5.28065 109.47 Bonded C1 c H1 c H1 c 3.27386 109.47 Bonded -------------------------------------------------------------------------------- Intramolecular Four-body potentials : UFF out of plane potentials: -------------------------------------------------------------------------------- Atom Types K C0/C1/C2 Cutoffs 1 2 3 4 (eV) 1-2 1-3 1-4 -------------------------------------------------------------------------------- C2 c X c X c X c 0.260187 1.0000 Bonded -1.0000 0.0000 -------------------------------------------------------------------------------- UFF4 form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- X c C1 c C1 c X c .91889E-01 3 180.00 Bonded single C1 c C2 c C1 c X c .86729E-01 3 180.00 Bonded single C2 c C2 c C1 c X c .43364E-01 6 0.00 Bonded single H1 c C2 c C1 c X c .86729E-01 3 180.00 Bonded single X c C2 c C2 c X c .43364 2 180.00 Bonded single X c C2 c C2 c X c 1.1686 2 180.00 Bonded resonant -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.58196120 eV Three-body potentials = 0.01471430 eV Four-body potentials = 0.00675593 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00002082 eV Monopole - monopole (real) = -0.64567254 eV -------------------------------------------------------------------------------- Total lattice energy = -0.04222029 eV -------------------------------------------------------------------------------- Total lattice energy = -4.0736 kJ/mol -------------------------------------------------------------------------------- Number of variables = 51 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of cluster optimisation : Cycle: 0 Energy: -0.042220 Gnorm: 0.044129 CPU: 0.016 ** Hessian calculated ** Cycle: 1 Energy: -0.085938 Gnorm: 0.007140 CPU: 0.021 Cycle: 2 Energy: -0.086337 Gnorm: 0.006664 CPU: 0.026 ** Hessian calculated ** Cycle: 3 Energy: -0.090430 Gnorm: 0.000593 CPU: 0.034 Cycle: 4 Energy: -0.090475 Gnorm: 0.000125 CPU: 0.039 MSI Archive (version 3) written as example49_0D.arc **** Optimisation achieved **** Final energy = -0.09047573 eV Final Gnorm = 0.00002914 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.54018719 eV Three-body potentials = 0.01315954 eV Four-body potentials = 0.00000250 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = -0.64382497 eV -------------------------------------------------------------------------------- Total lattice energy = -0.09047573 eV -------------------------------------------------------------------------------- Total lattice energy = -8.7295 kJ/mol -------------------------------------------------------------------------------- Final cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 H1 c 0.114254 0.117495 -0.002622 0.000000 2 C1 c 1.218225 0.003418 -0.022274 0.000000 3 H1 c 1.675696 1.013943 -0.070810 0.000000 4 H1 c 1.510995 -0.559488 -0.933068 0.000000 5 C2 c 1.666194 -0.745936 1.195319 0.000000 6 C2 c 1.189920 -2.044510 1.425460 0.000000 7 C2 c 1.598058 -2.761237 2.559404 0.000000 8 C2 c 2.489324 -2.170192 3.466795 0.000000 9 C2 c 2.966585 -0.875649 3.241096 0.000000 10 C2 c 2.557122 -0.164483 2.109216 0.000000 11 H1 c 0.501854 -2.497143 0.722394 0.000000 12 H1 c 3.654592 -0.422987 3.944222 0.000000 13 H1 c 2.934358 0.837110 1.946639 0.000000 14 H1 c 2.814474 -2.709636 4.347239 0.000000 15 C1 c 1.077765 -4.147615 2.787487 0.000000 16 H1 c 1.367307 -4.797559 1.935469 0.000000 17 H1 c -0.029150 -4.120353 2.866241 0.000000 18 H1 c 1.486323 -4.588329 3.721113 0.000000 -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 H1 c -0.000004 -0.000013 0.000092 0.000000 2 C1 c 0.000023 -0.000243 -0.000064 0.000000 3 H1 c 0.000038 0.000268 -0.000186 0.000000 4 H1 c 0.000015 0.000087 0.000081 0.000000 5 C2 c -0.000280 0.000053 -0.000327 0.000000 6 C2 c 0.000000 0.000000 0.000000 0.000000 7 C2 c 0.000199 -0.000043 0.000175 0.000000 8 C2 c 0.000020 -0.000098 0.000197 0.000000 9 C2 c 0.000089 -0.000041 0.000169 0.000000 10 C2 c 0.000087 -0.000047 0.000032 0.000000 11 H1 c -0.000122 -0.000038 -0.000122 0.000000 12 H1 c 0.000073 0.000058 0.000076 0.000000 13 H1 c 0.000012 0.000252 -0.000055 0.000000 14 H1 c 0.000041 -0.000127 0.000134 0.000000 15 C1 c 0.000348 0.000333 0.000164 0.000000 16 H1 c 0.000131 -0.000397 -0.000535 0.000000 17 H1 c -0.000797 -0.000024 0.000072 0.000000 18 H1 c 0.000183 -0.000073 0.000327 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000797 0.000397 0.000535 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 H1 x 0.0830 0.0000 0.0000 y 0.0000 0.0830 0.0000 z 0.0000 0.0000 0.0830 ------------------------------------------------------------------------------- 2 C1 x -0.1790 0.0000 0.0000 y 0.0000 -0.1790 0.0000 z 0.0000 0.0000 -0.1790 ------------------------------------------------------------------------------- 3 H1 x 0.0800 0.0000 0.0000 y 0.0000 0.0800 0.0000 z 0.0000 0.0000 0.0800 ------------------------------------------------------------------------------- 4 H1 x 0.0850 0.0000 0.0000 y 0.0000 0.0850 0.0000 z 0.0000 0.0000 0.0850 ------------------------------------------------------------------------------- 5 C2 x -0.0670 0.0000 0.0000 y 0.0000 -0.0670 0.0000 z 0.0000 0.0000 -0.0670 ------------------------------------------------------------------------------- 6 C2 x -0.1330 0.0000 0.0000 y 0.0000 -0.1330 0.0000 z 0.0000 0.0000 -0.1330 ------------------------------------------------------------------------------- 7 C2 x -0.0660 0.0000 0.0000 y 0.0000 -0.0660 0.0000 z 0.0000 0.0000 -0.0660 ------------------------------------------------------------------------------- 8 C2 x -0.1340 0.0000 0.0000 y 0.0000 -0.1340 0.0000 z 0.0000 0.0000 -0.1340 ------------------------------------------------------------------------------- 9 C2 x -0.1240 0.0000 0.0000 y 0.0000 -0.1240 0.0000 z 0.0000 0.0000 -0.1240 ------------------------------------------------------------------------------- 10 C2 x -0.1350 0.0000 0.0000 y 0.0000 -0.1350 0.0000 z 0.0000 0.0000 -0.1350 ------------------------------------------------------------------------------- 11 H1 x 0.1310 0.0000 0.0000 y 0.0000 0.1310 0.0000 z 0.0000 0.0000 0.1310 ------------------------------------------------------------------------------- 12 H1 x 0.1300 0.0000 0.0000 y 0.0000 0.1300 0.0000 z 0.0000 0.0000 0.1300 ------------------------------------------------------------------------------- 13 H1 x 0.1300 0.0000 0.0000 y 0.0000 0.1300 0.0000 z 0.0000 0.0000 0.1300 ------------------------------------------------------------------------------- 14 H1 x 0.1300 0.0000 0.0000 y 0.0000 0.1300 0.0000 z 0.0000 0.0000 0.1300 ------------------------------------------------------------------------------- 15 C1 x -0.1800 0.0000 0.0000 y 0.0000 -0.1800 0.0000 z 0.0000 0.0000 -0.1800 ------------------------------------------------------------------------------- 16 H1 x 0.0840 0.0000 0.0000 y 0.0000 0.0840 0.0000 z 0.0000 0.0000 0.0840 ------------------------------------------------------------------------------- 17 H1 x 0.0840 0.0000 0.0000 y 0.0000 0.0840 0.0000 z 0.0000 0.0000 0.0840 ------------------------------------------------------------------------------- 18 H1 x 0.0800 0.0000 0.0000 y 0.0000 0.0800 0.0000 z 0.0000 0.0000 0.0800 ------------------------------------------------------------------------------- Moment of inertia tensor (10^-46 x kgm^2): ------------------------------------------------------------------------------- x y z Principal axis system ------------------------------------------------------------------------------- x 60.62 -7.08 -8.61 23.729146 y -7.08 34.27 15.22 47.163569 z -8.61 15.22 45.79 69.794175 ------------------------------------------------------------------------------- Centre of mass (Ang) = 1.822348 -1.628440 2.071758 ------------------------------------------------------------------------------- Vibrational Frequency Calculation : -------------------------------------------------------------------------------- Frequencies (cm-1) : -0.00 0.00 0.00 1.80 1.85 2.57 198.24 223.91 258.07 268.01 386.71 452.01 533.13 599.51 630.67 640.67 668.46 808.23 838.49 987.73 989.50 1006.23 1102.25 1113.83 1154.27 1158.17 1162.10 1163.73 1230.66 1286.18 1430.96 1439.53 1460.28 1476.36 1476.66 1479.50 1627.09 1651.87 1668.40 1693.84 1794.81 1855.58 1933.60 1989.62 2832.45 2832.52 2942.08 2942.17 2942.60 2942.72 3030.89 3031.78 3032.60 3035.56 -------------------------------------------------------------------------------- Vibrational properties (for cluster): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 4.426526 eV -------------------------------------------------------------------------------- Vibrational density of states written as m-xylene.dens Time to end of optimisation = 0.0541 seconds Electrostatic potential at atomic positions : ------------------------------------------------------------------------------- Site Atomic Potential Derivatives (V/Angs) No. Label (V) x y z ------------------------------------------------------------------------------- 1 H1 c -1.734813 -1.765441 0.378843 -0.444766 2 C1 c 2.142924 -0.552604 0.839073 -1.477056 3 H1 c -1.643917 0.564400 1.750172 -0.434865 4 H1 c -1.750813 0.210450 -0.578807 -1.761096 5 C2 c -1.699760 -0.253064 0.421873 -0.691812 6 C2 c 0.053317 -1.660947 -1.097992 -1.695656 7 C2 c -1.706360 -0.289564 -0.779476 0.131898 8 C2 c 0.113566 0.852231 -1.327753 2.244507 9 C2 c 0.019603 1.860530 1.218197 1.905102 10 C2 c 0.116719 0.986195 2.534603 -0.365594 11 H1 c -2.545264 -1.433877 -0.944675 -1.466590 12 H1 c -2.314654 1.329959 0.873387 1.360041 13 H1 c -2.452624 0.834143 2.067596 -0.253658 14 H1 c -2.443213 0.724771 -1.034079 1.839788 15 C1 c 2.153938 -0.648549 -1.641755 0.221094 16 H1 c -1.748120 0.181571 -1.430907 -1.191041 17 H1 c -1.748439 -1.806145 -0.467115 0.133946 18 H1 c -1.648467 0.470671 -1.077451 1.489899 ------------------------------------------------------------------------------- Total time to end of lattice properties = 0.0544 s Peak dynamic memory used = 0.60 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0040 Calculation of three-body energy and derivatives 0.0039 Calculation of four-body energy and derivatives 0.0038 Calculation of phonons 0.0064 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0009 Disk read/write operations to scratch files 0.0003 -------------------------------------------------------------------------------- Total CPU time 0.0549 -------------------------------------------------------------------------------- Dump file written as example49.res Job Finished at 15:30.14 21st December 2016 ******************************************* gulp < ./example4.gin | tee ./example4.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * optimise - perform optimisation run after fitting * * conp - constant pressure calculation * * simultaneous - relax shell positions and radii during fitting * * compare - compare initial and final structures * ******************************************************************************** Job Started at 15:30.14 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = La2O3 Number of irreducible atoms/shells = 6 Total number atoms/shells = 10 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : P -3 M 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 3.938000 0.000000 0.000000 -1.969000 3.410408 0.000000 0.000000 0.000000 6.128000 Cell parameters (Angstroms/Degrees): a = 3.9380 alpha = 90.0000 b = 3.9380 beta = 90.0000 c = 6.1280 gamma = 120.0000 Initial cell volume = 82.300185 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 La c 0.333333 0.666667 0.245000 * 9.00000 1.000000 2 O c 0.000000 0.000000 0.000000 0.50000 1.000000 3 O c 0.333333 0.666667 0.645000 * 0.50000 1.000000 4 La s 0.333333 0.666667 0.245000 * -6.00000 1.000000 5 O s 0.000000 0.000000 0.000000 -2.50000 1.000000 6 O s 0.333333 0.666667 0.645000 * -2.50000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- La Core 57 138.91 9.000000 1.870 0.000 2.790 La Shell 57 0.00 -6.000000 1.870 0.000 2.790 O Core 8 16.00 0.500000 0.730 0.000 1.360 O Shell 8 0.00 -2.500000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s La s Buckingham 0.570E+04 0.299 38.9 0.00 0.000 24.000 O s O s Buckingham 577. 0.335 0.00 0.00 0.000 20.000 La s La s Buckingham 0.858E+05 0.220 6.86 0.00 0.000 20.000 La c La s Spring (c-s) 460. 0.00 0.00 0.00 0.000 1.000 O c O s Spring (c-s) 27.0 0.00 0.00 0.00 0.000 1.000 -------------------------------------------------------------------------------- Number of variables = 3 Number of observables = 6 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Derivative 0.000000 1.0000 a 1 2 Derivative 0.000000 1.0000 c 1 3 Derivative 0.000000 1.0000 1 z 1 4 Derivative 0.000000 1.0000 3 z 1 5 Derivative 0.000000 1.0000 4 z 1 6 Derivative 0.000000 1.0000 6 z 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 0.298850 Buckingham rho 2 0.245000 Shell position 1 4 z 3 0.645000 Shell position 1 6 z -------------------------------------------------------------------------------- Symmetry constraints used for fitting Simultaneous optimisation will be performed during fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Start of fitting : Cycle: 0 Sum sqs: 186796.127186 Gnorm:************** CPU: 0.022 ** Hessian calculated ** Cycle: 1 Sum sqs: 4958.253807 Gnorm: 319610.790555 CPU: 0.044 Cycle: 2 Sum sqs: 3223.565436 Gnorm: 266475.480292 CPU: 0.063 Cycle: 3 Sum sqs: 1654.429528 Gnorm: 845106.276077 CPU: 0.080 Cycle: 4 Sum sqs: 170.483935 Gnorm: 186065.448876 CPU: 0.095 Cycle: 5 Sum sqs: 45.662849 Gnorm: 10334.718751 CPU: 0.107 Cycle: 6 Sum sqs: 44.967418 Gnorm: 373.163462 CPU: 0.121 Cycle: 7 Sum sqs: 44.966750 Gnorm: 12.398966 CPU: 0.131 Cycle: 8 Sum sqs: 44.966749 Gnorm: 1.284876 CPU: 0.141 **** Fit completed successfully **** Final sum of squares = 44.966749 Final gradient norm = 1.284876 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 0.298850 0.300021 Buckingham rho 2 0.245000 0.237567 Shell position 1 4 z 3 0.645000 0.643176 Shell position 1 6 z -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 -0.045846 Buckingham rho 2 -1.110040 Shell position 1 4 z 3 0.645458 Shell position 1 6 z -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Derivative 0.00000 -1.10398 1.21878 2 Derivative 0.00000 1.24000 1.53760 3 Derivative 0.00000 -2.02941 4.11849 4 Derivative 0.00000 4.46291 19.91758 5 Derivative 0.00000 -1.60180 2.56577 6 Derivative 0.00000 3.95076 15.60853 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Derivative 0.00000 -0.94380 -1.10398 2 Derivative 0.00000 -1.81485 1.24000 3 Derivative 0.00000 -314.30330 -2.02941 4 Derivative 0.00000 9.06711 4.46291 5 Derivative 0.00000 294.80331 -1.60180 6 Derivative 0.00000 -40.78013 3.95076 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s La s Buckingham 0.570E+04 0.300 38.9 0.00 0.000 24.000 O s O s Buckingham 577. 0.335 0.00 0.00 0.000 20.000 La s La s Buckingham 0.858E+05 0.220 6.86 0.00 0.000 20.000 La c La s Spring (c-s) 460. 0.00 0.00 0.00 0.000 1.000 O c O s Spring (c-s) 27.0 0.00 0.00 0.00 0.000 1.000 -------------------------------------------------------------------------------- Total time to end of fitting = 0.1419 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 20.78146684 eV Monopole - monopole (real) = 855.30153101 eV Monopole - monopole (recip)= -1003.52073940 eV Monopole - monopole (total)= -148.21920840 eV Dispersion (real+recip) = -2.44102899 eV -------------------------------------------------------------------------------- Total lattice energy = -129.87877054 eV -------------------------------------------------------------------------------- Total lattice energy = -12531.3160 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 6 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -129.878771 Gnorm: 1.117621 CPU: 0.144 ** Hessian calculated ** Cycle: 1 Energy: -129.934853 Gnorm: 0.822432 CPU: 0.147 Cycle: 2 Energy: -129.935756 Gnorm: 0.162250 CPU: 0.150 Cycle: 3 Energy: -129.935818 Gnorm: 0.007761 CPU: 0.153 **** Optimisation achieved **** Final energy = -129.93581786 eV Final Gnorm = 0.00023432 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 21.35004978 eV Monopole - monopole (real) = 855.15624807 eV Monopole - monopole (recip)= -1003.98838479 eV Monopole - monopole (total)= -148.83213672 eV Dispersion (real+recip) = -2.45373092 eV -------------------------------------------------------------------------------- Total lattice energy = -129.93581786 eV -------------------------------------------------------------------------------- Total lattice energy = -12536.8202 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 La c 0.333333 0.666667 0.248457 0.000000 2 O c 0.000000 0.000000 0.000000 0.000000 3 O c 0.333333 0.666667 0.634382 0.000000 4 La s 0.333333 0.666667 0.239702 0.000000 5 O s 0.000000 0.000000 0.000000 0.000000 6 O s 0.333333 0.666667 0.633084 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 3.948687 0.000000 0.000000 -1.974344 3.419663 0.000000 0.000000 0.000000 6.086674 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 3.948687 Angstrom dE/de1(xx) -0.000496 eV/strain b 3.948687 Angstrom dE/de2(yy) 0.000000 eV/strain c 6.086674 Angstrom dE/de3(zz) 0.000012 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 82.189454 Angs**3 Density of cell = 6.582906 g/cm**3 Non-primitive cell volume = 82.189454 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 La c 0.000000 0.000000 0.000546 0.000000 2 O c 0.000000 0.000000 0.000000 0.000000 3 O c 0.000000 0.000000 -0.001044 0.000000 4 La s 0.000000 0.000000 0.000168 0.000000 5 O s 0.000000 0.000000 0.000000 0.000000 6 O s 0.000000 0.000000 -0.000561 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.001044 0.000000 -------------------------------------------------------------------------------- Comparison of initial and final structures : -------------------------------------------------------------------------------- Parameter Initial value Final value Difference Units Percent -------------------------------------------------------------------------------- Volume 82.300185 82.189454 -0.110731 Angs**3 -0.13 a 3.938000 3.948687 0.010687 Angstroms 0.27 b 3.938000 3.948687 0.010687 Angstroms 0.27 c 6.128000 6.086674 -0.041326 Angstroms -0.67 alpha 90.000000 90.000000 0.000000 Degrees 0.00 beta 90.000000 90.000000 0.000000 Degrees 0.00 gamma 120.000000 120.000000 0.000000 Degrees 0.00 1 x 0.333333 0.333333 0.000000 Fractional 0.00 1 y 0.666667 0.666667 0.000000 Fractional 0.00 1 z 0.245000 0.248457 0.003457 Fractional 1.41 2 x 0.000000 0.000000 0.000000 Fractional 0.00 2 y 0.000000 0.000000 0.000000 Fractional 0.00 2 z 0.000000 0.000000 0.000000 Fractional 0.00 3 x 0.333333 0.333333 0.000000 Fractional 0.00 3 y 0.666667 0.666667 0.000000 Fractional 0.00 3 z 0.645000 0.634382 0.010618 Fractional 1.65 4 x 0.333333 0.333333 0.000000 Fractional 0.00 4 y 0.666667 0.666667 0.000000 Fractional 0.00 4 z 0.237567 0.239702 0.002135 Fractional 0.90 5 x 0.000000 0.000000 0.000000 Fractional 0.00 5 y 0.000000 0.000000 0.000000 Fractional 0.00 5 z 0.000000 0.000000 0.000000 Fractional 0.00 6 x 0.333333 0.333333 0.000000 Fractional 0.00 6 y 0.666667 0.666667 0.000000 Fractional 0.00 6 z 0.643176 0.633084 0.010092 Fractional 1.57 -------------------------------------------------------------------------------- Time to end of optimisation = 0.1555 seconds Peak dynamic memory used = 0.52 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0005 Calculation of reciprocal space energy using symmetry 0.0330 Calculation of real space energy using symmetry 0.1083 Calculation of matrix inversion 0.0001 Sum of squares for fitting 0.0047 Symmetry generation of equivalent positions 0.0033 -------------------------------------------------------------------------------- Total CPU time 0.1556 -------------------------------------------------------------------------------- Dump file written as example4.grs Job Finished at 15:30.14 21st December 2016 ******************************************* gulp < ./example50.gin | tee ./example50.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conv - constant volume calculation * * molmec - molecule option activated, Coulomb subtract 1-2/1-3 terms * * noautobond - do not compute bonds based on covalent radii * ******************************************************************************** * GULP calculation from Materials Studio for ACBUOL * ******************************************************************************** Job Started at 15:30.15 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : ACBUOL * ******************************************************************************** Formula = C18O4H29N2 Number of irreducible atoms/shells = 53 Total number atoms/shells = 53 Dimensionality = 0 : Cluster Charge on cluster = 0.000030 Initial cluster dipoles : x = 0.155620 e.Angs y = -1.376463 e.Angs z = 0.502028 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 C1 c -5.2357 3.0275 5.2812 0.27339 1.000000 2 C1 c -6.3094 * 3.9713 * 5.2575 * 0.04267 1.000000 3 C1 c -7.2937 * 3.8203 * 4.2392 * -0.05873 1.000000 4 C1 c -7.2366 * 2.7994 * 3.2641 * 0.13654 1.000000 5 C1 c -6.1922 * 1.8638 * 3.3419 * -0.14907 1.000000 6 C1 c -5.2055 * 1.9795 * 4.3299 * -0.12829 1.000000 7 O1 c -4.2360 * 3.1266 * 6.2099 * -0.60778 1.000000 8 C2 c -3.0389 * 2.3415 * 6.3603 * 0.02382 1.000000 9 C2 c -2.1336 * 2.8626 * 7.5038 * 0.10742 1.000000 10 O2 c -1.7994 * 4.2289 * 7.2627 * -0.68397 1.000000 11 C2 c -2.7625 * 2.6996 * 8.9105 * -0.17398 1.000000 12 H1 c -3.6919 * 3.2655 * 8.9579 * 0.17973 1.000000 13 N1 c -1.8221 * 3.1768 * 9.9512 * -0.66012 1.000000 14 C2 c -2.2828 * 3.1059 * 11.3624 * -0.07873 1.000000 15 C2 c -1.0383 * 3.1604 * 12.2830 * -0.40790 1.000000 16 C2 c -3.2716 * 4.2518 * 11.7045 * -0.38513 1.000000 17 C1 c -6.4528 * 5.0508 * 6.1784 * 0.32024 1.000000 18 O3 c -7.5138 * 5.7234 * 6.2016 * -0.50415 1.000000 19 C2 c -5.4344 * 5.4969 * 7.1552 * -0.28882 1.000000 20 N2 c -8.1386 * 2.6326 * 2.2618 * -0.51175 1.000000 21 C1 c -8.8616 * 3.5756 * 1.6058 * 0.46140 1.000000 22 O3 c -8.7226 * 4.8034 * 1.8193 * -0.48124 1.000000 23 C2 c -9.8250 * 3.1586 * 0.5628 * -0.19374 1.000000 24 C2 c -11.2934 * 3.5498 * 0.8802 * -0.29080 1.000000 25 C2 c -11.8693 * 2.8549 * 2.1357 * -0.42769 1.000000 26 H1 c -8.0860 * 4.4627 * 4.2036 * 0.20842 1.000000 27 H1 c -6.1350 * 1.0938 * 2.6694 * 0.12009 1.000000 28 H1 c -4.4585 * 1.2836 * 4.3412 * 0.10726 1.000000 29 H1 c -3.3049 * 1.2993 * 6.5534 * 0.08165 1.000000 30 H1 c -2.4717 * 2.3857 * 5.4266 * 0.14347 1.000000 31 H1 c -1.2006 * 2.2921 * 7.4795 * 0.14406 1.000000 32 H2 c -2.6504 * 4.7119 * 7.3055 * 0.35871 1.000000 33 H1 c -2.9879 * 1.6446 * 9.0850 * 0.12043 1.000000 34 H2 c -0.9722 * 2.6138 * 9.8709 * 0.24907 1.000000 35 H2 c -1.5722 * 4.1463 * 9.7444 * 0.29999 1.000000 36 H1 c -2.7805 * 2.1473 * 11.5407 * 0.18497 1.000000 37 H1 c -0.3627 * 2.3346 * 12.0503 * 0.13308 1.000000 38 H1 c -0.4994 * 4.1007 * 12.1469 * 0.15796 1.000000 39 H1 c -1.3340 * 3.0735 * 13.3308 * 0.13407 1.000000 40 H1 c -2.8201 * 5.2225 * 11.4899 * 0.15263 1.000000 41 H1 c -3.5426 * 4.2171 * 12.7617 * 0.13144 1.000000 42 H1 c -4.1877 * 4.1559 * 11.1208 * 0.13465 1.000000 43 H1 c -5.7436 * 6.4056 * 7.6782 * 0.14698 1.000000 44 H1 c -4.4957 * 5.7118 * 6.6435 * 0.12563 1.000000 45 H1 c -5.2820 * 4.7235 * 7.9059 * 0.11909 1.000000 46 H2 c -8.2585 * 1.7206 * 1.9524 * 0.20407 1.000000 47 H1 c -9.5324 * 3.6306 * -0.3786 * 0.12835 1.000000 48 H1 c -9.7758 * 2.0770 * 0.4088 * 0.09571 1.000000 49 H1 c -11.9146 * 3.2755 * 0.0232 * 0.14140 1.000000 50 H1 c -11.3677 * 4.6335 * 1.0059 * 0.19275 1.000000 51 H1 c -12.9155 * 3.1378 * 2.2661 * 0.14335 1.000000 52 H1 c -11.8123 * 1.7699 * 2.0293 * 0.14829 1.000000 53 H1 c -11.3161 * 3.1546 * 3.0277 * 0.17914 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C1 c 1 C1 c 2 C1 c 3 C1 c 4 C1 c 5 : C1 c 6 O1 c 7 C2 c 8 C2 c 9 O2 c 10 : C2 c 11 H1 c 12 N1 c 13 C2 c 14 C2 c 15 : C2 c 16 C1 c 17 O3 c 18 C2 c 19 N2 c 20 : C1 c 21 O3 c 22 C2 c 23 C2 c 24 C2 c 25 : H1 c 26 H1 c 27 H1 c 28 H1 c 29 H1 c 30 : H1 c 31 H2 c 32 H1 c 33 H2 c 34 H2 c 35 : H1 c 36 H1 c 37 H1 c 38 H1 c 39 H1 c 40 : H1 c 41 H1 c 42 H1 c 43 H1 c 44 H1 c 45 : H2 c 46 H1 c 47 H1 c 48 H1 c 49 H1 c 50 : H1 c 51 H1 c 52 H1 c 53 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C2 Core 6 12.01 0.000000 0.770 0.000 1.530 C_3 C1 Core 6 12.01 0.000000 0.770 0.000 1.530 C_R H1 Core 1 1.01 0.000000 0.420 0.000 1.080 H_ H2 Core 1 1.01 0.000000 0.420 0.000 1.080 H___A N1 Core 7 14.01 0.000000 0.702 0.000 1.480 N_3 N2 Core 7 14.01 0.000000 0.702 0.000 1.480 N_R O3 Core 8 16.00 0.000000 0.800 0.000 1.360 O_2 O2 Core 8 16.00 0.000000 0.800 0.000 1.360 O_3 O1 Core 8 16.00 0.000000 0.800 0.000 1.360 O_R -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H1 c H1 c Lenn/es 12 6 0.659E-03 3.19 0.00 0.00 3Bond 12.500 H1 c H2 c Lenn/es 12 6 0.535E-04 3.19 0.00 0.00 3Bond 12.500 H2 c H2 c Lenn/es 12 6 0.434E-05 3.19 0.00 0.00 3Bond 12.500 H1 c C2 c Lenn/es 12 6 0.165E-02 3.55 0.00 0.00 3Bond 12.500 H2 c C2 c Lenn/es 12 6 0.134E-03 3.55 0.00 0.00 3Bond 12.500 C2 c C2 c Lenn/es 12 6 0.412E-02 3.90 0.00 0.00 3Bond 12.500 H1 c C1 c Lenn/es 12 6 0.165E-02 3.55 0.00 0.00 3Bond 12.500 H2 c C1 c Lenn/es 12 6 0.134E-03 3.55 0.00 0.00 3Bond 12.500 C1 c C2 c Lenn/es 12 6 0.412E-02 3.90 0.00 0.00 3Bond 12.500 C1 c C1 c Lenn/es 12 6 0.412E-02 3.90 0.00 0.00 3Bond 12.500 H1 c N1 c Lenn/es 12 6 0.149E-02 3.43 0.00 0.00 3Bond 12.500 H2 c N1 c Lenn/es 12 6 0.121E-03 3.43 0.00 0.00 3Bond 12.500 C2 c N1 c Lenn/es 12 6 0.372E-02 3.78 0.00 0.00 3Bond 12.500 C1 c N1 c Lenn/es 12 6 0.372E-02 3.78 0.00 0.00 3Bond 12.500 N1 c N1 c Lenn/es 12 6 0.336E-02 3.66 0.00 0.00 3Bond 12.500 H1 c N2 c Lenn/es 12 6 0.149E-02 3.43 0.00 0.00 3Bond 12.500 H2 c N2 c Lenn/es 12 6 0.121E-03 3.43 0.00 0.00 3Bond 12.500 C2 c N2 c Lenn/es 12 6 0.372E-02 3.78 0.00 0.00 3Bond 12.500 C1 c N2 c Lenn/es 12 6 0.372E-02 3.78 0.00 0.00 3Bond 12.500 N1 c N2 c Lenn/es 12 6 0.336E-02 3.66 0.00 0.00 3Bond 12.500 N2 c N2 c Lenn/es 12 6 0.336E-02 3.66 0.00 0.00 3Bond 12.500 H1 c O2 c Lenn/es 12 6 0.165E-02 3.30 0.00 0.00 3Bond 12.500 H2 c O2 c Lenn/es 12 6 0.134E-03 3.30 0.00 0.00 3Bond 12.500 C2 c O2 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 C1 c O2 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 N1 c O2 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 N2 c O2 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 O2 c O2 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 H1 c O1 c Lenn/es 12 6 0.165E-02 3.30 0.00 0.00 3Bond 12.500 H2 c O1 c Lenn/es 12 6 0.134E-03 3.30 0.00 0.00 3Bond 12.500 C2 c O1 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 C1 c O1 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 N1 c O1 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 N2 c O1 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 O1 c O2 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 O1 c O1 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 H1 c O3 c Lenn/es 12 6 0.165E-02 3.30 0.00 0.00 3Bond 12.500 H2 c O3 c Lenn/es 12 6 0.134E-03 3.30 0.00 0.00 3Bond 12.500 C2 c O3 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 C1 c O3 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 N1 c O3 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 N2 c O3 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 O2 c O3 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 O1 c O3 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 O3 c O3 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 -------------------------------------------------------------------------------- Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H1 c H1 c Harmonic 30.4 0.650 0.00 0.00 0.000 1 Bond H1 c H2 c Harmonic 30.4 0.650 0.00 0.00 0.000 1 Bond H2 c H2 c Harmonic 30.4 0.650 0.00 0.00 0.000 1 Bond H1 c C2 c Harmonic 30.4 1.09 0.00 0.00 0.000 1 Bond H2 c C2 c Harmonic 30.4 1.09 0.00 0.00 0.000 1 Bond C2 c C2 c Harmonic 30.4 1.53 0.00 0.00 0.000 1 Bond H1 c C1 c Harmonic 30.4 1.02 0.00 0.00 0.000 1 Bond H2 c C1 c Harmonic 30.4 1.02 0.00 0.00 0.000 1 Bond C1 c C2 c Harmonic 30.4 1.46 0.00 0.00 0.000 1 Bond C1 c C1 c Harmonic 45.5 1.39 0.00 0.00 0.000 1 Bond H1 c N1 c Harmonic 30.4 1.02 0.00 0.00 0.000 1 Bond H2 c N1 c Harmonic 30.4 1.02 0.00 0.00 0.000 1 Bond C2 c N1 c Harmonic 30.4 1.46 0.00 0.00 0.000 1 Bond C1 c N1 c Harmonic 30.4 1.39 0.00 0.00 0.000 1 Bond N1 c N1 c Harmonic 30.4 1.39 0.00 0.00 0.000 1 Bond H1 c N2 c Harmonic 30.4 0.970 0.00 0.00 0.000 1 Bond H2 c N2 c Harmonic 30.4 0.970 0.00 0.00 0.000 1 Bond C2 c N2 c Harmonic 30.4 1.41 0.00 0.00 0.000 1 Bond C1 c N2 c Harmonic 45.5 1.34 0.00 0.00 0.000 1 Bond N1 c N2 c Harmonic 30.4 1.34 0.00 0.00 0.000 1 Bond N2 c N2 c Harmonic 45.5 1.29 0.00 0.00 0.000 1 Bond H1 c O2 c Harmonic 30.4 0.980 0.00 0.00 0.000 1 Bond H2 c O2 c Harmonic 30.4 0.980 0.00 0.00 0.000 1 Bond C2 c O2 c Harmonic 30.4 1.42 0.00 0.00 0.000 1 Bond C1 c O2 c Harmonic 30.4 1.35 0.00 0.00 0.000 1 Bond N1 c O2 c Harmonic 30.4 1.35 0.00 0.00 0.000 1 Bond N2 c O2 c Harmonic 30.4 1.30 0.00 0.00 0.000 1 Bond O2 c O2 c Harmonic 30.4 1.31 0.00 0.00 0.000 1 Bond H1 c O3 c Harmonic 30.4 0.880 0.00 0.00 0.000 1 Bond H2 c O3 c Harmonic 30.4 0.880 0.00 0.00 0.000 1 Bond C2 c O3 c Harmonic 30.4 1.32 0.00 0.00 0.000 1 Bond C1 c O3 c Harmonic 60.7 1.25 0.00 0.00 0.000 1 Bond N1 c O3 c Harmonic 30.4 1.25 0.00 0.00 0.000 1 Bond N2 c O3 c Harmonic 60.7 1.20 0.00 0.00 0.000 1 Bond O2 c O3 c Harmonic 30.4 1.21 0.00 0.00 0.000 1 Bond O3 c O3 c Harmonic 60.7 1.11 0.00 0.00 0.000 1 Bond H1 c O1 c Harmonic 30.4 0.980 0.00 0.00 0.000 1 Bond H2 c O1 c Harmonic 30.4 0.980 0.00 0.00 0.000 1 Bond C2 c O1 c Harmonic 30.4 1.42 0.00 0.00 0.000 1 Bond C1 c O1 c Harmonic 45.5 1.35 0.00 0.00 0.000 1 Bond N1 c O1 c Harmonic 30.4 1.35 0.00 0.00 0.000 1 Bond N2 c O1 c Harmonic 45.5 1.30 0.00 0.00 0.000 1 Bond O1 c O2 c Harmonic 30.4 1.31 0.00 0.00 0.000 1 Bond O1 c O3 c Harmonic 60.7 1.21 0.00 0.00 0.000 1 Bond O1 c O1 c Harmonic 45.5 1.31 0.00 0.00 0.000 1 Bond -------------------------------------------------------------------------------- General Three-body potentials : Hydrogen-bond potential: -------------------------------------------------------------------------------- Atom Types m n p A B Cutoffs 1 2 3 (eV*Ang**m) (eV*Ang**n) 1-2 1-3 2-3 -------------------------------------------------------------------------------- H1 c N1 c N1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N1 c N2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N2 c N2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N1 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N2 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O2 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N1 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N2 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O2 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O3 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N1 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N2 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O1 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O1 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O1 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c N1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c N2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N2 c N2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N2 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O2 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N2 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O2 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O3 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N2 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O1 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O1 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O1 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C2 c X c X c 4.336 0.0000 0.0000 109.471 Bonded C1 c X c X c 4.336 0.0000 0.0000 120.000 Bonded N1 c X c X c 4.336 0.0000 0.0000 106.700 Bonded N2 c X c X c 4.336 0.0000 0.0000 120.000 Bonded O2 c X c X c 4.336 0.0000 0.0000 104.510 Bonded O3 c X c X c 4.336 0.0000 0.0000 120.000 Bonded O1 c X c X c 4.336 0.0000 0.0000 120.000 Bonded -------------------------------------------------------------------------------- Intramolecular Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- X c C2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C2 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c C1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c C1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c C1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c C1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c C1 c C1 c X c 0.5421 - 2 0.00 Bonded single X c N1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C2 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c C1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c C1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c C1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c C1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c N1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C2 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c N2 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c N2 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c N2 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c N2 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c N2 c C1 c X c 0.5421 - 2 0.00 Bonded single C2 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c N2 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c N2 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c N2 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c N2 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c N2 c N2 c X c 0.5421 - 2 0.00 Bonded single X c O2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c O2 c C1 c X c 0.4336E-01 - 2 0.00 Bonded single X c O2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c O2 c N2 c X c 0.4336E-01 - 2 0.00 Bonded single X c O2 c O2 c X c 0.4336E-01 - 2 180.00 Bonded single C2 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c O1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c O1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c O1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c O1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c O1 c C1 c X c 0.5421 - 2 0.00 Bonded single C2 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c O1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c O1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c O1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c O1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c O1 c N2 c X c 0.5421 - 2 0.00 Bonded single X c O1 c O2 c X c 0.4336E-01 - 2 0.00 Bonded single X c O1 c O1 c X c 0.5421 - 2 0.00 Bonded single C2 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c O3 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c O3 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c O3 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c O3 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c O3 c C1 c X c 0.5421 - 2 0.00 Bonded single C2 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c O3 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c O3 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c O3 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c O3 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c O3 c N2 c X c 0.5421 - 2 0.00 Bonded single X c O3 c O2 c X c 0.4336E-01 - 2 0.00 Bonded single X c O3 c O1 c X c 0.5421 - 2 0.00 Bonded single X c O3 c O3 c X c 0.1084 - 2 0.00 Bonded single X c C1 c C1 c X c 0.5421 - 2 0.00 Bonded double X c N2 c C1 c X c 0.5421 - 2 0.00 Bonded double X c N2 c N2 c X c 0.5421 - 2 0.00 Bonded double X c O1 c C1 c X c 0.5421 - 2 0.00 Bonded double X c O1 c N2 c X c 0.5421 - 2 0.00 Bonded double X c O1 c O1 c X c 0.5421 - 2 0.00 Bonded double X c O3 c C1 c X c 0.5421 - 2 0.00 Bonded double X c O3 c N2 c X c 0.5421 - 2 0.00 Bonded double X c O3 c O1 c X c 0.5421 - 2 0.00 Bonded double X c O3 c O3 c X c 0.9757 - 2 0.00 Bonded double X c C1 c C1 c X c 0.5421 - 2 0.00 Bonded resonant X c N2 c C1 c X c 0.5421 - 2 0.00 Bonded resonant X c N2 c N2 c X c 0.5421 - 2 0.00 Bonded resonant X c O1 c C1 c X c 0.5421 - 2 0.00 Bonded resonant X c O1 c N2 c X c 0.5421 - 2 0.00 Bonded resonant X c O1 c O1 c X c 0.5421 - 2 0.00 Bonded resonant X c C1 c C1 c X c 0.5421 - 2 0.00 Bonded resonant exo X c N2 c C1 c X c 0.5421 - 2 0.00 Bonded resonant exo X c N2 c N2 c X c 0.5421 - 2 0.00 Bonded resonant exo X c O1 c C1 c X c 0.5421 - 2 0.00 Bonded resonant exo X c O1 c N2 c X c 0.5421 - 2 0.00 Bonded resonant exo X c O1 c O1 c X c 0.5421 - 2 0.00 Bonded resonant exo X c C1 c C1 c X c 0.2168 - 2 0.00 Bonded single exo X c N2 c C1 c X c 0.2168 - 2 0.00 Bonded single exo X c N2 c N2 c X c 0.2168 - 2 0.00 Bonded single exo X c O1 c C1 c X c 0.2168 - 2 0.00 Bonded single exo X c O1 c N2 c X c 0.2168 - 2 0.00 Bonded single exo X c O1 c O1 c X c 0.2168 - 2 0.00 Bonded single exo -------------------------------------------------------------------------------- Inversion out of plane potentials: -------------------------------------------------------------------------------- Atom Types Force constant Cutoffs 1 2 3 4 (eV) 1-2 1-3 2-3 1-4 -------------------------------------------------------------------------------- C1 c X c X c X c 1.73458 Bonded N2 c X c X c X c 1.73458 Bonded O1 c X c X c X c 1.73458 Bonded O3 c X c X c X c 1.73458 Bonded -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : ACBUOL * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 1.64435120 eV Three-body potentials = 0.41548328 eV Four-body potentials = 0.15876394 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00249089 eV Monopole - monopole (real) = -3.58977992 eV -------------------------------------------------------------------------------- Total lattice energy = -1.36869061 eV -------------------------------------------------------------------------------- Total lattice energy = -132.0577 kJ/mol -------------------------------------------------------------------------------- MSI Archive (version 3) written as example50_0D.arc Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 C1 c 0.000000 0.000000 0.000000 0.000000 2 C1 c 0.029428 0.007994 0.040243 0.000000 3 C1 c 0.019023 0.073169 0.075559 0.000000 4 C1 c 0.095245 -0.095189 0.074172 0.000000 5 C1 c 0.127767 0.001630 0.086904 0.000000 6 C1 c -0.065024 0.009781 -0.065943 0.000000 7 O1 c 0.250709 -0.039152 -0.062874 0.000000 8 C2 c -0.005997 0.023485 0.025996 0.000000 9 C2 c 0.004786 0.034629 0.095017 0.000000 10 O2 c -0.217965 -0.038220 -0.211028 0.000000 11 C2 c -0.041737 -0.084398 0.010414 0.000000 12 H1 c 0.122710 0.027837 0.194029 0.000000 13 N1 c 0.039322 -0.042339 -0.983936 0.000000 14 C2 c 0.021371 0.009035 0.019766 0.000000 15 C2 c 0.263532 -0.135369 0.457790 0.000000 16 C2 c -0.422584 0.189579 0.207103 0.000000 17 C1 c -0.258425 0.141258 -0.031666 0.000000 18 O3 c -0.208858 0.043682 -0.108128 0.000000 19 C2 c 0.075862 -0.111874 -0.060891 0.000000 20 N2 c -0.024387 -0.039016 -0.053756 0.000000 21 C1 c -0.184285 0.074124 0.029045 0.000000 22 O3 c -0.028433 0.302058 -0.052517 0.000000 23 C2 c 0.012122 0.081907 -0.161328 0.000000 24 C2 c 0.257587 0.097791 0.095973 0.000000 25 C2 c -0.104411 0.063934 0.122371 0.000000 26 H1 c 0.033090 -0.071838 0.101426 0.000000 27 H1 c 0.047490 -0.040417 0.035570 0.000000 28 H1 c -0.003094 -0.069172 -0.060556 0.000000 29 H1 c -0.032341 0.009115 -0.008536 0.000000 30 H1 c -0.114408 -0.057565 -0.043936 0.000000 31 H1 c -0.046257 0.045622 -0.010333 0.000000 32 H2 c 0.168315 0.139026 0.117051 0.000000 33 H1 c 0.105597 0.039951 0.070958 0.000000 34 H2 c -0.147992 -0.140779 -0.033321 0.000000 35 H2 c -0.165151 -0.136517 0.119416 0.000000 36 H1 c 0.168608 0.262376 -0.085423 0.000000 37 H1 c -0.004681 -0.026396 -0.003109 0.000000 38 H1 c 0.017373 0.012550 0.017962 0.000000 39 H1 c -0.020567 -0.018456 0.009406 0.000000 40 H1 c 0.000041 0.026429 0.007927 0.000000 41 H1 c -0.001564 -0.022752 0.014381 0.000000 42 H1 c -0.027606 -0.016600 -0.001305 0.000000 43 H1 c 0.117274 0.057128 0.125429 0.000000 44 H1 c 0.086436 0.052483 0.046814 0.000000 45 H1 c 0.042562 0.004653 0.113124 0.000000 46 H2 c 0.025585 -0.175362 0.006098 0.000000 47 H1 c -0.136469 -0.035732 -0.112411 0.000000 48 H1 c -0.068034 -0.048172 -0.043824 0.000000 49 H1 c 0.065042 -0.063970 0.114417 0.000000 50 H1 c -0.031698 -0.234080 0.046475 0.000000 51 H1 c 0.046771 0.024568 -0.082026 0.000000 52 H1 c 0.014392 0.049779 -0.070957 0.000000 53 H1 c -0.021776 0.011774 -0.109538 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.422584 0.302058 0.983936 0.000000 -------------------------------------------------------------------------------- Time to end of gradients = 0.0433 seconds Peak dynamic memory used = 0.82 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0011 Calculation of four-body energy and derivatives 0.0003 Calculation of molecules and connectivity 0.0002 -------------------------------------------------------------------------------- Total CPU time 0.0434 -------------------------------------------------------------------------------- Job Finished at 15:30.15 21st December 2016 ******************************************* gulp < ./example51.gin | tee ./example51.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conv - constant volume calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * thermal - calculate thermal conductivity for final geometry * * broaden_dos - broaden density of states curves * ******************************************************************************** * This is an example of the calculation of the Allen-Feldman * * diffuson contribution to the thermal conductivity in * * amorphous silicon based on one of the structures proposed by * * Barkema and Mousseau, Phys. Rev. Lett., 77, 4358 (1996) * * that has been relaxed using the GULP Stillinger-Weber * * library. The parameters for the thermal conductivity * * calculation come from the work of Larkin and McGaughey * * (submitted), though it should be noted they are for a * * larger 4096 atom system. * ******************************************************************************** Job Started at 15:30.15 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si1000 Number of irreducible atoms/shells = 1000 Total number atoms/shells = 1000 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 27.664000 0.000000 0.000000 0.000000 27.664000 0.000000 0.000000 0.000000 27.664000 Cell parameters (Angstroms/Degrees): a = 27.6640 alpha = 90.0000 b = 27.6640 beta = 90.0000 c = 27.6640 gamma = 90.0000 Initial cell volume = 21171.173331 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.001614 0.678420 0.243440 0.00000 1.000000 2 Si c 0.527492 * 0.671437 * 0.711661 * 0.00000 1.000000 3 Si c 0.721476 * 0.557188 * 0.580195 * 0.00000 1.000000 4 Si c 0.625389 * 0.312288 * 0.623564 * 0.00000 1.000000 5 Si c 0.465535 * 0.463962 * 0.488369 * 0.00000 1.000000 6 Si c 0.324108 * 0.601639 * 0.030714 * 0.00000 1.000000 7 Si c 0.499690 * 0.864956 * 0.971924 * 0.00000 1.000000 8 Si c 0.893523 * 0.819532 * 0.450128 * 0.00000 1.000000 9 Si c 0.022657 * 0.938731 * 0.217748 * 0.00000 1.000000 10 Si c 0.959428 * 0.001370 * 0.982349 * 0.00000 1.000000 11 Si c 0.946909 * 0.871831 * 0.957368 * 0.00000 1.000000 12 Si c 0.889523 * 0.462395 * 0.462259 * 0.00000 1.000000 13 Si c 0.430829 * 0.587423 * 0.419922 * 0.00000 1.000000 14 Si c 0.320074 * 0.101102 * 0.842101 * 0.00000 1.000000 15 Si c 0.799215 * 0.432619 * 0.828411 * 0.00000 1.000000 16 Si c 0.575658 * 0.782168 * 0.290482 * 0.00000 1.000000 17 Si c 0.803159 * 0.621729 * 0.179786 * 0.00000 1.000000 18 Si c 0.199907 * 0.334670 * 0.948341 * 0.00000 1.000000 19 Si c 0.900703 * 0.374025 * 0.185432 * 0.00000 1.000000 20 Si c 0.309376 * 0.468933 * 0.044718 * 0.00000 1.000000 21 Si c 0.915784 * 0.650326 * 0.060092 * 0.00000 1.000000 22 Si c 0.112110 * 0.852488 * 0.254163 * 0.00000 1.000000 23 Si c 0.176755 * 0.092878 * 0.640628 * 0.00000 1.000000 24 Si c 0.368419 * 0.520058 * 0.865525 * 0.00000 1.000000 25 Si c 0.008838 * 0.533459 * 0.699601 * 0.00000 1.000000 26 Si c 0.988532 * 0.344521 * 0.775002 * 0.00000 1.000000 27 Si c 0.465371 * 0.656140 * 0.132299 * 0.00000 1.000000 28 Si c 0.807264 * 0.688003 * 0.336894 * 0.00000 1.000000 29 Si c 0.644908 * 0.121410 * 0.565302 * 0.00000 1.000000 30 Si c 0.994503 * 0.801177 * 0.193920 * 0.00000 1.000000 31 Si c 0.170476 * 0.787744 * 0.514102 * 0.00000 1.000000 32 Si c 0.601428 * 0.683958 * 0.826649 * 0.00000 1.000000 33 Si c 0.607263 * 0.099272 * 0.125461 * 0.00000 1.000000 34 Si c 0.349901 * 0.600367 * 0.447345 * 0.00000 1.000000 35 Si c 0.295916 * 0.218906 * 0.452193 * 0.00000 1.000000 36 Si c 0.565444 * 0.975618 * 0.134182 * 0.00000 1.000000 37 Si c 0.387965 * 0.240707 * 0.731283 * 0.00000 1.000000 38 Si c 0.250538 * 0.976282 * 0.828650 * 0.00000 1.000000 39 Si c 0.789712 * 0.097033 * 0.657852 * 0.00000 1.000000 40 Si c 0.389707 * 0.014202 * 0.049376 * 0.00000 1.000000 41 Si c 0.389368 * 0.256847 * 0.999932 * 0.00000 1.000000 42 Si c 0.389303 * 0.919064 * 0.316836 * 0.00000 1.000000 43 Si c 0.160804 * 0.025633 * 0.356731 * 0.00000 1.000000 44 Si c 0.315305 * 0.677672 * 0.838258 * 0.00000 1.000000 45 Si c 0.042915 * 0.468182 * 0.952443 * 0.00000 1.000000 46 Si c 0.850042 * 0.393390 * 0.713806 * 0.00000 1.000000 47 Si c 0.518494 * 0.279660 * 0.531093 * 0.00000 1.000000 48 Si c 0.239854 * 0.178403 * 0.926640 * 0.00000 1.000000 49 Si c 0.535503 * 0.734810 * 0.934905 * 0.00000 1.000000 50 Si c 0.354915 * 0.178328 * 0.325854 * 0.00000 1.000000 51 Si c 0.045685 * 0.659863 * 0.031814 * 0.00000 1.000000 52 Si c 0.270304 * 0.088559 * 0.054997 * 0.00000 1.000000 53 Si c 0.885056 * 0.720553 * 0.817858 * 0.00000 1.000000 54 Si c 0.009875 * 0.773393 * 0.484198 * 0.00000 1.000000 55 Si c 0.247767 * 0.793184 * 0.403334 * 0.00000 1.000000 56 Si c 0.166016 * 0.888925 * 0.703745 * 0.00000 1.000000 57 Si c 0.064819 * 0.678903 * 0.113611 * 0.00000 1.000000 58 Si c 0.209887 * 0.423287 * 0.343188 * 0.00000 1.000000 59 Si c 0.973813 * 0.431937 * 0.262431 * 0.00000 1.000000 60 Si c 0.839841 * 0.157551 * 0.015125 * 0.00000 1.000000 61 Si c 0.083986 * 0.112918 * 0.543175 * 0.00000 1.000000 62 Si c 0.679271 * 0.025659 * 0.845838 * 0.00000 1.000000 63 Si c 0.295222 * 0.417578 * 0.340253 * 0.00000 1.000000 64 Si c 0.192492 * 0.005448 * 0.624555 * 0.00000 1.000000 65 Si c 0.739415 * 0.787466 * 0.778473 * 0.00000 1.000000 66 Si c 0.253946 * 0.186003 * 0.132024 * 0.00000 1.000000 67 Si c 0.582572 * 0.476247 * 0.583022 * 0.00000 1.000000 68 Si c 0.885749 * 0.254511 * 0.857793 * 0.00000 1.000000 69 Si c 0.999989 * 0.435761 * 0.886471 * 0.00000 1.000000 70 Si c 0.256483 * 0.114412 * 0.663106 * 0.00000 1.000000 71 Si c 0.373565 * 0.628003 * 0.530397 * 0.00000 1.000000 72 Si c 0.496168 * 0.355332 * 0.638532 * 0.00000 1.000000 73 Si c 0.479059 * 0.758193 * 0.057444 * 0.00000 1.000000 74 Si c 0.885926 * 0.119941 * 0.540871 * 0.00000 1.000000 75 Si c 0.949845 * 0.064026 * 0.563072 * 0.00000 1.000000 76 Si c 0.094467 * 0.386252 * 0.390508 * 0.00000 1.000000 77 Si c 0.095196 * 0.851113 * 0.402492 * 0.00000 1.000000 78 Si c 0.273027 * 0.719880 * 0.441653 * 0.00000 1.000000 79 Si c 0.146057 * 0.611635 * 0.285635 * 0.00000 1.000000 80 Si c 0.857801 * 0.956789 * 0.598100 * 0.00000 1.000000 81 Si c 0.250924 * 0.271759 * 0.325143 * 0.00000 1.000000 82 Si c 0.681713 * 0.142643 * 0.776168 * 0.00000 1.000000 83 Si c 0.390826 * 0.683627 * 0.946307 * 0.00000 1.000000 84 Si c 0.527188 * 0.986623 * 0.212635 * 0.00000 1.000000 85 Si c 0.025455 * 0.795208 * 0.668252 * 0.00000 1.000000 86 Si c 0.199936 * 0.655537 * 0.096873 * 0.00000 1.000000 87 Si c 0.971721 * 0.907032 * 0.715786 * 0.00000 1.000000 88 Si c 0.344492 * 0.540606 * 0.293064 * 0.00000 1.000000 89 Si c 0.918326 * 0.117927 * 0.899928 * 0.00000 1.000000 90 Si c 0.869616 * 0.202733 * 0.574955 * 0.00000 1.000000 91 Si c 0.426170 * 0.161565 * 0.087344 * 0.00000 1.000000 92 Si c 0.011556 * 0.446423 * 0.572839 * 0.00000 1.000000 93 Si c 0.722741 * 0.013118 * 0.562703 * 0.00000 1.000000 94 Si c 0.628604 * 0.348885 * 0.743134 * 0.00000 1.000000 95 Si c 0.815956 * 0.506693 * 0.868572 * 0.00000 1.000000 96 Si c 0.640447 * 0.754527 * 0.857352 * 0.00000 1.000000 97 Si c 0.361771 * 0.716296 * 0.718075 * 0.00000 1.000000 98 Si c 0.468019 * 0.343321 * 0.413645 * 0.00000 1.000000 99 Si c 0.915549 * 0.366471 * 0.556371 * 0.00000 1.000000 100 Si c 0.995233 * 0.220465 * 0.954590 * 0.00000 1.000000 101 Si c 0.818593 * 0.419087 * 0.293341 * 0.00000 1.000000 102 Si c 0.544820 * 0.941580 * 0.867428 * 0.00000 1.000000 103 Si c 0.325398 * 0.536407 * 0.616413 * 0.00000 1.000000 104 Si c 0.686550 * 0.826974 * 0.185156 * 0.00000 1.000000 105 Si c 0.645403 * 0.953983 * 0.151347 * 0.00000 1.000000 106 Si c 0.105999 * 0.925209 * 0.211890 * 0.00000 1.000000 107 Si c 0.345081 * 0.356645 * 0.661462 * 0.00000 1.000000 108 Si c 0.408300 * 0.193159 * 0.801537 * 0.00000 1.000000 109 Si c 0.853041 * 0.047028 * 0.100068 * 0.00000 1.000000 110 Si c 0.880585 * 0.669303 * 0.504134 * 0.00000 1.000000 111 Si c 0.501473 * 0.494399 * 0.705544 * 0.00000 1.000000 112 Si c 0.070674 * 0.567249 * 0.266828 * 0.00000 1.000000 113 Si c 0.399765 * 0.253755 * 0.598978 * 0.00000 1.000000 114 Si c 0.464184 * 0.274772 * 0.036887 * 0.00000 1.000000 115 Si c 0.876474 * 0.888682 * 0.305248 * 0.00000 1.000000 116 Si c 0.614921 * 0.525551 * 0.192704 * 0.00000 1.000000 117 Si c 0.718641 * 0.170448 * 0.941899 * 0.00000 1.000000 118 Si c 0.311431 * 0.092944 * 0.532841 * 0.00000 1.000000 119 Si c 0.680859 * 0.688373 * 0.472911 * 0.00000 1.000000 120 Si c 0.319390 * 0.078621 * 0.617414 * 0.00000 1.000000 121 Si c 0.454659 * 0.216859 * 0.540491 * 0.00000 1.000000 122 Si c 0.664296 * 0.559892 * 0.988076 * 0.00000 1.000000 123 Si c 0.972080 * 0.516591 * 0.163393 * 0.00000 1.000000 124 Si c 0.209516 * 0.698767 * 0.593932 * 0.00000 1.000000 125 Si c 0.527888 * 0.247507 * 0.764929 * 0.00000 1.000000 126 Si c 0.088835 * 0.440713 * 0.752918 * 0.00000 1.000000 127 Si c 0.709606 * 0.225464 * 0.139714 * 0.00000 1.000000 128 Si c 0.401226 * 0.505550 * 0.595075 * 0.00000 1.000000 129 Si c 0.748274 * 0.598239 * 0.239933 * 0.00000 1.000000 130 Si c 0.540232 * 0.799656 * 0.773721 * 0.00000 1.000000 131 Si c 0.181186 * 0.403039 * 0.261498 * 0.00000 1.000000 132 Si c 0.533787 * 0.621682 * 0.225887 * 0.00000 1.000000 133 Si c 0.904434 * 0.902642 * 0.549685 * 0.00000 1.000000 134 Si c 0.613520 * 0.823792 * 0.813391 * 0.00000 1.000000 135 Si c 0.193278 * 0.840842 * 0.276884 * 0.00000 1.000000 136 Si c 0.209758 * 0.769495 * 0.014499 * 0.00000 1.000000 137 Si c 0.342990 * 0.077980 * 0.183543 * 0.00000 1.000000 138 Si c 0.111598 * 0.673198 * 0.976461 * 0.00000 1.000000 139 Si c 0.223272 * 0.542483 * 0.409806 * 0.00000 1.000000 140 Si c 0.469479 * 0.571049 * 0.136287 * 0.00000 1.000000 141 Si c 0.343936 * 0.881456 * 0.936428 * 0.00000 1.000000 142 Si c 0.969865 * 0.017149 * 0.490267 * 0.00000 1.000000 143 Si c 0.330592 * 0.351425 * 0.927407 * 0.00000 1.000000 144 Si c 0.139066 * 0.329353 * 0.251686 * 0.00000 1.000000 145 Si c 0.606240 * 0.850965 * 0.399652 * 0.00000 1.000000 146 Si c 0.780066 * 0.308105 * 0.042015 * 0.00000 1.000000 147 Si c 0.079920 * 0.789328 * 0.198997 * 0.00000 1.000000 148 Si c 0.414658 * 0.978286 * 0.374489 * 0.00000 1.000000 149 Si c 0.496502 * 0.070986 * 0.435254 * 0.00000 1.000000 150 Si c 0.267140 * 0.044302 * 0.286157 * 0.00000 1.000000 151 Si c 0.010261 * 0.433221 * 0.022407 * 0.00000 1.000000 152 Si c 0.999876 * 0.327661 * 0.086894 * 0.00000 1.000000 153 Si c 0.556675 * 0.746790 * 0.176912 * 0.00000 1.000000 154 Si c 0.291958 * 0.929137 * 0.131286 * 0.00000 1.000000 155 Si c 0.501839 * 0.514607 * 0.846818 * 0.00000 1.000000 156 Si c 0.893517 * 0.635388 * 0.697573 * 0.00000 1.000000 157 Si c 0.068296 * 0.900673 * 0.060918 * 0.00000 1.000000 158 Si c 0.315909 * 0.304471 * 0.193481 * 0.00000 1.000000 159 Si c 0.042658 * 0.504379 * 0.451136 * 0.00000 1.000000 160 Si c 0.076940 * 0.244501 * 0.956444 * 0.00000 1.000000 161 Si c 0.152507 * 0.748050 * 0.639867 * 0.00000 1.000000 162 Si c 0.201073 * 0.592493 * 0.669315 * 0.00000 1.000000 163 Si c 0.188573 * 0.035132 * 0.483953 * 0.00000 1.000000 164 Si c 0.985745 * 0.257676 * 0.520027 * 0.00000 1.000000 165 Si c 0.462796 * 0.546285 * 0.350712 * 0.00000 1.000000 166 Si c 0.702226 * 0.850819 * 0.966039 * 0.00000 1.000000 167 Si c 0.205706 * 0.558338 * 0.541490 * 0.00000 1.000000 168 Si c 0.396436 * 0.675128 * 0.650884 * 0.00000 1.000000 169 Si c 0.527121 * 0.661193 * 0.358817 * 0.00000 1.000000 170 Si c 0.956210 * 0.258871 * 0.111581 * 0.00000 1.000000 171 Si c 0.420708 * 0.876126 * 0.098142 * 0.00000 1.000000 172 Si c 0.744707 * 0.555562 * 0.437045 * 0.00000 1.000000 173 Si c 0.261777 * 0.647879 * 0.335032 * 0.00000 1.000000 174 Si c 0.054960 * 0.516546 * 0.772250 * 0.00000 1.000000 175 Si c 0.584177 * 0.341145 * 0.227230 * 0.00000 1.000000 176 Si c 0.098683 * 0.760503 * 0.104948 * 0.00000 1.000000 177 Si c 0.652961 * 0.489657 * 0.313918 * 0.00000 1.000000 178 Si c 0.932027 * 0.847107 * 0.813966 * 0.00000 1.000000 179 Si c 0.413309 * 0.656101 * 0.287941 * 0.00000 1.000000 180 Si c 0.921702 * 0.648556 * 0.143995 * 0.00000 1.000000 181 Si c 0.294850 * 0.917203 * 0.680118 * 0.00000 1.000000 182 Si c 0.817357 * 0.759477 * 0.675357 * 0.00000 1.000000 183 Si c 0.553961 * 0.782262 * 0.100567 * 0.00000 1.000000 184 Si c 0.760359 * 0.969011 * 0.111092 * 0.00000 1.000000 185 Si c 0.906113 * 0.054640 * 0.699896 * 0.00000 1.000000 186 Si c 0.789506 * 0.299235 * 0.227269 * 0.00000 1.000000 187 Si c 0.029332 * 0.847937 * 0.945255 * 0.00000 1.000000 188 Si c 0.450252 * 0.667798 * 0.820232 * 0.00000 1.000000 189 Si c 0.630352 * 0.815285 * 0.993501 * 0.00000 1.000000 190 Si c 0.542195 * 0.194813 * 0.210959 * 0.00000 1.000000 191 Si c 0.506913 * 0.927578 * 0.452261 * 0.00000 1.000000 192 Si c 0.393739 * 0.110087 * 0.793645 * 0.00000 1.000000 193 Si c 0.928410 * 0.911648 * 0.876185 * 0.00000 1.000000 194 Si c 0.778612 * 0.035947 * 0.061343 * 0.00000 1.000000 195 Si c 0.369539 * 0.123258 * 0.966810 * 0.00000 1.000000 196 Si c 0.650857 * 0.896261 * 0.632720 * 0.00000 1.000000 197 Si c 0.767639 * 0.743554 * 0.610260 * 0.00000 1.000000 198 Si c 0.590473 * 0.921213 * 0.447707 * 0.00000 1.000000 199 Si c 0.121256 * 0.975875 * 0.587929 * 0.00000 1.000000 200 Si c 0.043954 * 0.646007 * 0.366285 * 0.00000 1.000000 201 Si c 0.131045 * 0.581524 * 0.951405 * 0.00000 1.000000 202 Si c 0.580869 * 0.212740 * 0.703771 * 0.00000 1.000000 203 Si c 0.788791 * 0.733668 * 0.408157 * 0.00000 1.000000 204 Si c 0.126270 * 0.904972 * 0.128192 * 0.00000 1.000000 205 Si c 0.661526 * 0.207503 * 0.449002 * 0.00000 1.000000 206 Si c 0.326212 * 0.384770 * 0.066891 * 0.00000 1.000000 207 Si c 0.972945 * 0.202326 * 0.792213 * 0.00000 1.000000 208 Si c 0.939276 * 0.277679 * 0.668821 * 0.00000 1.000000 209 Si c 0.983197 * 0.191144 * 0.468233 * 0.00000 1.000000 210 Si c 0.469370 * 0.324777 * 0.909388 * 0.00000 1.000000 211 Si c 0.164181 * 0.334851 * 0.809854 * 0.00000 1.000000 212 Si c 0.895204 * 0.802711 * 0.967411 * 0.00000 1.000000 213 Si c 0.003775 * 0.647683 * 0.166222 * 0.00000 1.000000 214 Si c 0.834438 * 0.601744 * 0.756194 * 0.00000 1.000000 215 Si c 0.476243 * 0.941436 * 0.655105 * 0.00000 1.000000 216 Si c 0.508513 * 0.552563 * 0.768388 * 0.00000 1.000000 217 Si c 0.939526 * 0.573352 * 0.032214 * 0.00000 1.000000 218 Si c 0.173970 * 0.117580 * 0.948555 * 0.00000 1.000000 219 Si c 0.139138 * 0.672809 * 0.227050 * 0.00000 1.000000 220 Si c 0.741019 * 0.376056 * 0.865833 * 0.00000 1.000000 221 Si c 0.354100 * 0.805372 * 0.977550 * 0.00000 1.000000 222 Si c 0.409871 * 0.936266 * 0.917765 * 0.00000 1.000000 223 Si c 0.556394 * 0.000280 * 0.347886 * 0.00000 1.000000 224 Si c 0.350248 * 0.323751 * 0.582364 * 0.00000 1.000000 225 Si c 0.627739 * 0.139241 * 0.709805 * 0.00000 1.000000 226 Si c 0.601063 * 0.414485 * 0.474759 * 0.00000 1.000000 227 Si c 0.917754 * 0.517951 * 0.093030 * 0.00000 1.000000 228 Si c 0.220881 * 0.212571 * 0.003174 * 0.00000 1.000000 229 Si c 0.494834 * 0.428124 * 0.824096 * 0.00000 1.000000 230 Si c 0.964137 * 0.731471 * 0.779452 * 0.00000 1.000000 231 Si c 0.277767 * 0.203576 * 0.369395 * 0.00000 1.000000 232 Si c 0.810026 * 0.714898 * 0.489815 * 0.00000 1.000000 233 Si c 0.155175 * 0.439729 * 0.081930 * 0.00000 1.000000 234 Si c 0.029950 * 0.676238 * 0.766527 * 0.00000 1.000000 235 Si c 0.770770 * 0.584668 * 0.511920 * 0.00000 1.000000 236 Si c 0.063064 * 0.980208 * 0.652849 * 0.00000 1.000000 237 Si c 0.618202 * 0.901078 * 0.853894 * 0.00000 1.000000 238 Si c 0.722740 * 0.863990 * 0.049027 * 0.00000 1.000000 239 Si c 0.515541 * 0.223144 * 0.416102 * 0.00000 1.000000 240 Si c 0.802243 * 0.911035 * 0.646578 * 0.00000 1.000000 241 Si c 0.533350 * 0.358031 * 0.858094 * 0.00000 1.000000 242 Si c 0.704497 * 0.277973 * 0.205981 * 0.00000 1.000000 243 Si c 0.187967 * 0.675807 * 0.852410 * 0.00000 1.000000 244 Si c 0.895029 * 0.099860 * 0.046212 * 0.00000 1.000000 245 Si c 0.434204 * 0.465122 * 0.350660 * 0.00000 1.000000 246 Si c 0.252770 * 0.904910 * 0.273055 * 0.00000 1.000000 247 Si c 0.683797 * 0.193897 * 0.260819 * 0.00000 1.000000 248 Si c 0.439270 * 0.137158 * 0.574768 * 0.00000 1.000000 249 Si c 0.811131 * 0.354507 * 0.421538 * 0.00000 1.000000 250 Si c 0.026224 * 0.696991 * 0.572660 * 0.00000 1.000000 251 Si c 0.593876 * 0.511377 * 0.960928 * 0.00000 1.000000 252 Si c 0.109286 * 0.042025 * 0.136923 * 0.00000 1.000000 253 Si c 0.181644 * 0.472018 * 0.006359 * 0.00000 1.000000 254 Si c 0.206919 * 0.849670 * 0.770821 * 0.00000 1.000000 255 Si c 0.430667 * 0.247100 * 0.923563 * 0.00000 1.000000 256 Si c 0.032406 * 0.571687 * 0.187961 * 0.00000 1.000000 257 Si c 0.876973 * 0.019273 * 0.301878 * 0.00000 1.000000 258 Si c 0.882562 * 0.185227 * 0.282139 * 0.00000 1.000000 259 Si c 0.831583 * 0.527986 * 0.112151 * 0.00000 1.000000 260 Si c 0.829638 * 0.648836 * 0.048917 * 0.00000 1.000000 261 Si c 0.764409 * 0.722194 * 0.731696 * 0.00000 1.000000 262 Si c 0.915484 * 0.599874 * 0.885782 * 0.00000 1.000000 263 Si c 0.894976 * 0.057467 * 0.972445 * 0.00000 1.000000 264 Si c 0.717625 * 0.607123 * 0.869388 * 0.00000 1.000000 265 Si c 0.461997 * 0.673640 * 0.051834 * 0.00000 1.000000 266 Si c 0.630907 * 0.768391 * 0.223680 * 0.00000 1.000000 267 Si c 0.273428 * 0.967929 * 0.393068 * 0.00000 1.000000 268 Si c 0.335079 * 0.905817 * 0.755776 * 0.00000 1.000000 269 Si c 0.249140 * 0.722225 * 0.295592 * 0.00000 1.000000 270 Si c 0.197282 * 0.779117 * 0.337463 * 0.00000 1.000000 271 Si c 0.594651 * 0.135823 * 0.341997 * 0.00000 1.000000 272 Si c 0.177297 * 0.395067 * 0.423036 * 0.00000 1.000000 273 Si c 0.775814 * 0.426401 * 0.744633 * 0.00000 1.000000 274 Si c 0.574616 * 0.776309 * 0.423914 * 0.00000 1.000000 275 Si c 0.996585 * 0.350668 * 0.003062 * 0.00000 1.000000 276 Si c 0.799096 * 0.134706 * 0.204842 * 0.00000 1.000000 277 Si c 0.642053 * 0.271366 * 0.696832 * 0.00000 1.000000 278 Si c 0.167378 * 0.617495 * 0.793278 * 0.00000 1.000000 279 Si c 0.321979 * 0.829154 * 0.382946 * 0.00000 1.000000 280 Si c 0.729912 * 0.897086 * 0.592220 * 0.00000 1.000000 281 Si c 0.346058 * 0.349414 * 0.259864 * 0.00000 1.000000 282 Si c 0.973777 * 0.027230 * 0.796178 * 0.00000 1.000000 283 Si c 0.070357 * 0.181938 * 0.156583 * 0.00000 1.000000 284 Si c 0.755195 * 0.037943 * 0.945409 * 0.00000 1.000000 285 Si c 0.077972 * 0.222437 * 0.626084 * 0.00000 1.000000 286 Si c 0.818134 * 0.269221 * 0.539297 * 0.00000 1.000000 287 Si c 0.559314 * 0.456892 * 0.412747 * 0.00000 1.000000 288 Si c 0.146410 * 0.533941 * 0.879580 * 0.00000 1.000000 289 Si c 0.033153 * 0.358436 * 0.857706 * 0.00000 1.000000 290 Si c 0.777447 * 0.916691 * 0.781823 * 0.00000 1.000000 291 Si c 0.378274 * 0.407623 * 0.782721 * 0.00000 1.000000 292 Si c 0.140289 * 0.161441 * 0.593949 * 0.00000 1.000000 293 Si c 0.095267 * 0.739084 * 0.776631 * 0.00000 1.000000 294 Si c 0.846927 * 0.929268 * 0.989569 * 0.00000 1.000000 295 Si c 0.747438 * 0.035752 * 0.705273 * 0.00000 1.000000 296 Si c 0.995608 * 0.503596 * 0.833168 * 0.00000 1.000000 297 Si c 0.643463 * 0.641003 * 0.766778 * 0.00000 1.000000 298 Si c 0.521997 * 0.539141 * 0.007809 * 0.00000 1.000000 299 Si c 0.023683 * 0.264758 * 0.845084 * 0.00000 1.000000 300 Si c 0.163903 * 0.978439 * 0.017471 * 0.00000 1.000000 301 Si c 0.694161 * 0.914483 * 0.301818 * 0.00000 1.000000 302 Si c 0.532609 * 0.529710 * 0.091542 * 0.00000 1.000000 303 Si c 0.257143 * 0.397223 * 0.927019 * 0.00000 1.000000 304 Si c 0.628163 * 0.152547 * 0.062226 * 0.00000 1.000000 305 Si c 0.721976 * 0.252423 * 0.826283 * 0.00000 1.000000 306 Si c 0.603809 * 0.863000 * 0.567501 * 0.00000 1.000000 307 Si c 0.141904 * 0.357276 * 0.068968 * 0.00000 1.000000 308 Si c 0.057929 * 0.728295 * 0.338462 * 0.00000 1.000000 309 Si c 0.345325 * 0.032971 * 0.257710 * 0.00000 1.000000 310 Si c 0.898381 * 0.039128 * 0.220421 * 0.00000 1.000000 311 Si c 0.725916 * 0.614698 * 0.659285 * 0.00000 1.000000 312 Si c 0.034427 * 0.108621 * 0.000226 * 0.00000 1.000000 313 Si c 0.103775 * 0.393123 * 0.822442 * 0.00000 1.000000 314 Si c 0.861698 * 0.803032 * 0.829234 * 0.00000 1.000000 315 Si c 0.046868 * 0.062546 * 0.670699 * 0.00000 1.000000 316 Si c 0.539040 * 0.997750 * 0.637381 * 0.00000 1.000000 317 Si c 0.475372 * 0.775607 * 0.195739 * 0.00000 1.000000 318 Si c 0.927928 * 0.681358 * 0.432941 * 0.00000 1.000000 319 Si c 0.889854 * 0.664755 * 0.355939 * 0.00000 1.000000 320 Si c 0.151916 * 0.900130 * 0.448627 * 0.00000 1.000000 321 Si c 0.281759 * 0.883539 * 0.497127 * 0.00000 1.000000 322 Si c 0.447490 * 0.633976 * 0.901228 * 0.00000 1.000000 323 Si c 0.072170 * 0.341095 * 0.200828 * 0.00000 1.000000 324 Si c 0.733371 * 0.471404 * 0.447307 * 0.00000 1.000000 325 Si c 0.357265 * 0.032665 * 0.720415 * 0.00000 1.000000 326 Si c 0.848550 * 0.811296 * 0.325609 * 0.00000 1.000000 327 Si c 0.307321 * 0.959676 * 0.467712 * 0.00000 1.000000 328 Si c 0.847123 * 0.220866 * 0.418563 * 0.00000 1.000000 329 Si c 0.530131 * 0.313905 * 0.164114 * 0.00000 1.000000 330 Si c 0.776974 * 0.803921 * 0.281443 * 0.00000 1.000000 331 Si c 0.856910 * 0.586680 * 0.506033 * 0.00000 1.000000 332 Si c 0.131043 * 0.183177 * 0.450232 * 0.00000 1.000000 333 Si c 0.814754 * 0.678856 * 0.786885 * 0.00000 1.000000 334 Si c 0.026197 * 0.135549 * 0.788883 * 0.00000 1.000000 335 Si c 0.396520 * 0.087059 * 0.517937 * 0.00000 1.000000 336 Si c 0.950930 * 0.762086 * 0.424959 * 0.00000 1.000000 337 Si c 0.704256 * 0.735905 * 0.405788 * 0.00000 1.000000 338 Si c 0.898686 * 0.175328 * 0.831513 * 0.00000 1.000000 339 Si c 0.720474 * 0.161550 * 0.402376 * 0.00000 1.000000 340 Si c 0.685715 * 0.709933 * 0.257607 * 0.00000 1.000000 341 Si c 0.314353 * 0.474137 * 0.491372 * 0.00000 1.000000 342 Si c 0.410004 * 0.399285 * 0.071323 * 0.00000 1.000000 343 Si c 0.674169 * 0.695650 * 0.976654 * 0.00000 1.000000 344 Si c 0.974186 * 0.548869 * 0.561495 * 0.00000 1.000000 345 Si c 0.122653 * 0.937029 * 0.862227 * 0.00000 1.000000 346 Si c 0.359041 * 0.796667 * 0.693128 * 0.00000 1.000000 347 Si c 0.867857 * 0.388486 * 0.031524 * 0.00000 1.000000 348 Si c 0.488245 * 0.182924 * 0.909546 * 0.00000 1.000000 349 Si c 0.930722 * 0.315162 * 0.489924 * 0.00000 1.000000 350 Si c 0.946860 * 0.349418 * 0.251537 * 0.00000 1.000000 351 Si c 0.659322 * 0.041880 * 0.267389 * 0.00000 1.000000 352 Si c 0.970575 * 0.820582 * 0.113758 * 0.00000 1.000000 353 Si c 0.283186 * 0.010542 * 0.951473 * 0.00000 1.000000 354 Si c 0.467413 * 0.092853 * 0.297569 * 0.00000 1.000000 355 Si c 0.713442 * 0.317523 * 0.927904 * 0.00000 1.000000 356 Si c 0.576130 * 0.541124 * 0.878831 * 0.00000 1.000000 357 Si c 0.709356 * 0.449026 * 0.368229 * 0.00000 1.000000 358 Si c 0.654199 * 0.482858 * 0.696820 * 0.00000 1.000000 359 Si c 0.578420 * 0.883863 * 0.998616 * 0.00000 1.000000 360 Si c 0.941434 * 0.909001 * 0.354446 * 0.00000 1.000000 361 Si c 0.549179 * 0.153155 * 0.028909 * 0.00000 1.000000 362 Si c 0.446580 * 0.107436 * 0.929193 * 0.00000 1.000000 363 Si c 0.367268 * 0.736108 * 0.095008 * 0.00000 1.000000 364 Si c 0.942980 * 0.887282 * 0.435040 * 0.00000 1.000000 365 Si c 0.581660 * 0.034328 * 0.077820 * 0.00000 1.000000 366 Si c 0.688662 * 0.027580 * 0.642735 * 0.00000 1.000000 367 Si c 0.244840 * 0.241238 * 0.864665 * 0.00000 1.000000 368 Si c 0.233960 * 0.566651 * 0.786747 * 0.00000 1.000000 369 Si c 0.284785 * 0.927813 * 0.976144 * 0.00000 1.000000 370 Si c 0.559212 * 0.726585 * 0.655754 * 0.00000 1.000000 371 Si c 0.389635 * 0.992777 * 0.855539 * 0.00000 1.000000 372 Si c 0.974639 * 0.132710 * 0.058032 * 0.00000 1.000000 373 Si c 0.832942 * 0.200007 * 0.653138 * 0.00000 1.000000 374 Si c 0.516345 * 0.455800 * 0.130743 * 0.00000 1.000000 375 Si c 0.611403 * 0.559557 * 0.112550 * 0.00000 1.000000 376 Si c 0.222742 * 0.523073 * 0.714978 * 0.00000 1.000000 377 Si c 0.942964 * 0.740605 * 0.233624 * 0.00000 1.000000 378 Si c 0.323685 * 0.298177 * 0.723670 * 0.00000 1.000000 379 Si c 0.138528 * 0.262140 * 0.489644 * 0.00000 1.000000 380 Si c 0.974517 * 0.465614 * 0.341918 * 0.00000 1.000000 381 Si c 0.893444 * 0.720762 * 0.666392 * 0.00000 1.000000 382 Si c 0.457420 * 0.803006 * 0.344271 * 0.00000 1.000000 383 Si c 0.469502 * 0.859613 * 0.745003 * 0.00000 1.000000 384 Si c 0.861994 * 0.379981 * 0.356655 * 0.00000 1.000000 385 Si c 0.621683 * 0.441461 * 0.767475 * 0.00000 1.000000 386 Si c 0.513212 * 0.747796 * 0.586623 * 0.00000 1.000000 387 Si c 0.210419 * 0.716303 * 0.220732 * 0.00000 1.000000 388 Si c 0.973832 * 0.707437 * 0.023916 * 0.00000 1.000000 389 Si c 0.149912 * 0.643437 * 0.715184 * 0.00000 1.000000 390 Si c 0.025340 * 0.379312 * 0.630664 * 0.00000 1.000000 391 Si c 0.399845 * 0.803261 * 0.054642 * 0.00000 1.000000 392 Si c 0.046898 * 0.638289 * 0.844233 * 0.00000 1.000000 393 Si c 0.139546 * 0.990880 * 0.265620 * 0.00000 1.000000 394 Si c 0.960463 * 0.769861 * 0.555635 * 0.00000 1.000000 395 Si c 0.269302 * 0.021030 * 0.513492 * 0.00000 1.000000 396 Si c 0.163821 * 0.980894 * 0.107140 * 0.00000 1.000000 397 Si c 0.194802 * 0.123643 * 0.466513 * 0.00000 1.000000 398 Si c 0.204028 * 0.552163 * 0.266609 * 0.00000 1.000000 399 Si c 0.225997 * 0.008748 * 0.753104 * 0.00000 1.000000 400 Si c 0.979012 * 0.626072 * 0.606600 * 0.00000 1.000000 401 Si c 0.320167 * 0.663829 * 0.396350 * 0.00000 1.000000 402 Si c 0.288554 * 0.050100 * 0.369556 * 0.00000 1.000000 403 Si c 0.056168 * 0.143282 * 0.464695 * 0.00000 1.000000 404 Si c 0.201552 * 0.120513 * 0.146349 * 0.00000 1.000000 405 Si c 0.265063 * 0.297564 * 0.460745 * 0.00000 1.000000 406 Si c 0.035161 * 0.271922 * 0.313975 * 0.00000 1.000000 407 Si c 0.074086 * 0.309017 * 0.599470 * 0.00000 1.000000 408 Si c 0.894880 * 0.089090 * 0.379871 * 0.00000 1.000000 409 Si c 0.691824 * 0.966180 * 0.369973 * 0.00000 1.000000 410 Si c 0.668772 * 0.099139 * 0.377420 * 0.00000 1.000000 411 Si c 0.271090 * 0.198488 * 0.649358 * 0.00000 1.000000 412 Si c 0.660895 * 0.624914 * 0.931879 * 0.00000 1.000000 413 Si c 0.424554 * 0.391745 * 0.672814 * 0.00000 1.000000 414 Si c 0.200955 * 0.902764 * 0.000585 * 0.00000 1.000000 415 Si c 0.487022 * 0.748026 * 0.864769 * 0.00000 1.000000 416 Si c 0.101733 * 0.565439 * 0.458416 * 0.00000 1.000000 417 Si c 0.443433 * 0.511538 * 0.982653 * 0.00000 1.000000 418 Si c 0.797048 * 0.987013 * 0.395863 * 0.00000 1.000000 419 Si c 0.842620 * 0.006974 * 0.468393 * 0.00000 1.000000 420 Si c 0.392467 * 0.957920 * 0.460498 * 0.00000 1.000000 421 Si c 0.236369 * 0.378695 * 0.790559 * 0.00000 1.000000 422 Si c 0.018581 * 0.447881 * 0.149698 * 0.00000 1.000000 423 Si c 0.276176 * 0.356657 * 0.136131 * 0.00000 1.000000 424 Si c 0.705914 * 0.832736 * 0.318761 * 0.00000 1.000000 425 Si c 0.743505 * 0.308548 * 0.388902 * 0.00000 1.000000 426 Si c 0.807885 * 0.869304 * 0.038741 * 0.00000 1.000000 427 Si c 0.619017 * 0.751506 * 0.939265 * 0.00000 1.000000 428 Si c 0.457158 * 0.667804 * 0.407007 * 0.00000 1.000000 429 Si c 0.117836 * 0.908889 * 0.529998 * 0.00000 1.000000 430 Si c 0.207364 * 0.471827 * 0.144076 * 0.00000 1.000000 431 Si c 0.262645 * 0.469155 * 0.973570 * 0.00000 1.000000 432 Si c 0.886382 * 0.817620 * 0.535240 * 0.00000 1.000000 433 Si c 0.820003 * 0.813349 * 0.406845 * 0.00000 1.000000 434 Si c 0.127301 * 0.140040 * 0.875870 * 0.00000 1.000000 435 Si c 0.023762 * 0.823808 * 0.587635 * 0.00000 1.000000 436 Si c 0.763789 * 0.932504 * 0.253435 * 0.00000 1.000000 437 Si c 0.306241 * 0.904605 * 0.342444 * 0.00000 1.000000 438 Si c 0.567912 * 0.861676 * 0.321161 * 0.00000 1.000000 439 Si c 0.468462 * 0.913178 * 0.037375 * 0.00000 1.000000 440 Si c 0.760183 * 0.488511 * 0.616842 * 0.00000 1.000000 441 Si c 0.156300 * 0.330783 * 0.605704 * 0.00000 1.000000 442 Si c 0.616196 * 0.909152 * 0.269318 * 0.00000 1.000000 443 Si c 0.621282 * 0.568732 * 0.319532 * 0.00000 1.000000 444 Si c 0.365021 * 0.181003 * 0.029818 * 0.00000 1.000000 445 Si c 0.551272 * 0.539963 * 0.437895 * 0.00000 1.000000 446 Si c 0.392949 * 0.333505 * 0.455327 * 0.00000 1.000000 447 Si c 0.160337 * 0.822231 * 0.135439 * 0.00000 1.000000 448 Si c 0.175884 * 0.257175 * 0.219320 * 0.00000 1.000000 449 Si c 0.895281 * 0.684674 * 0.895297 * 0.00000 1.000000 450 Si c 0.234869 * 0.987719 * 0.156922 * 0.00000 1.000000 451 Si c 0.339546 * 0.992933 * 0.643414 * 0.00000 1.000000 452 Si c 0.991940 * 0.964317 * 0.144195 * 0.00000 1.000000 453 Si c 0.704953 * 0.333079 * 0.010770 * 0.00000 1.000000 454 Si c 0.075198 * 0.828845 * 0.015003 * 0.00000 1.000000 455 Si c 0.215093 * 0.391794 * 0.708802 * 0.00000 1.000000 456 Si c 0.021539 * 0.774095 * 0.062076 * 0.00000 1.000000 457 Si c 0.634361 * 0.429830 * 0.631940 * 0.00000 1.000000 458 Si c 0.403526 * 0.879651 * 0.497126 * 0.00000 1.000000 459 Si c 0.160629 * 0.549988 * 0.023982 * 0.00000 1.000000 460 Si c 0.797368 * 0.151873 * 0.445439 * 0.00000 1.000000 461 Si c 0.732798 * 0.202486 * 0.560422 * 0.00000 1.000000 462 Si c 0.710680 * 0.468195 * 0.075340 * 0.00000 1.000000 463 Si c 0.164288 * 0.414951 * 0.578513 * 0.00000 1.000000 464 Si c 0.182683 * 0.001293 * 0.875874 * 0.00000 1.000000 465 Si c 0.475253 * 0.547453 * 0.479942 * 0.00000 1.000000 466 Si c 0.835764 * 0.822554 * 0.907950 * 0.00000 1.000000 467 Si c 0.616177 * 0.337658 * 0.438666 * 0.00000 1.000000 468 Si c 0.887315 * 0.723708 * 0.169970 * 0.00000 1.000000 469 Si c 0.793464 * 0.090420 * 0.824301 * 0.00000 1.000000 470 Si c 0.279810 * 0.593141 * 0.271842 * 0.00000 1.000000 471 Si c 0.192137 * 0.249115 * 0.135409 * 0.00000 1.000000 472 Si c 0.919375 * 0.417789 * 0.908230 * 0.00000 1.000000 473 Si c 0.825421 * 0.057076 * 0.181836 * 0.00000 1.000000 474 Si c 0.799739 * 0.414306 * 0.552418 * 0.00000 1.000000 475 Si c 0.997333 * 0.793676 * 0.827928 * 0.00000 1.000000 476 Si c 0.410825 * 0.764542 * 0.925474 * 0.00000 1.000000 477 Si c 0.568813 * 0.083545 * 0.734345 * 0.00000 1.000000 478 Si c 0.280195 * 0.413609 * 0.658256 * 0.00000 1.000000 479 Si c 0.818509 * 0.440593 * 0.988035 * 0.00000 1.000000 480 Si c 0.426895 * 0.055552 * 0.168004 * 0.00000 1.000000 481 Si c 0.441376 * 0.175627 * 0.299784 * 0.00000 1.000000 482 Si c 0.804131 * 0.707148 * 0.184457 * 0.00000 1.000000 483 Si c 0.521694 * 0.833254 * 0.568840 * 0.00000 1.000000 484 Si c 0.231627 * 0.521800 * 0.858098 * 0.00000 1.000000 485 Si c 0.650308 * 0.686710 * 0.060226 * 0.00000 1.000000 486 Si c 0.689788 * 0.556691 * 0.075209 * 0.00000 1.000000 487 Si c 0.897627 * 0.895184 * 0.221665 * 0.00000 1.000000 488 Si c 0.701658 * 0.800019 * 0.105934 * 0.00000 1.000000 489 Si c 0.585901 * 0.175921 * 0.420845 * 0.00000 1.000000 490 Si c 0.335147 * 0.623681 * 0.611062 * 0.00000 1.000000 491 Si c 0.438677 * 0.573004 * 0.554377 * 0.00000 1.000000 492 Si c 0.427643 * 0.737165 * 0.597739 * 0.00000 1.000000 493 Si c 0.982653 * 0.562730 * 0.474570 * 0.00000 1.000000 494 Si c 0.112709 * 0.832177 * 0.565574 * 0.00000 1.000000 495 Si c 0.687898 * 0.939165 * 0.078539 * 0.00000 1.000000 496 Si c 0.642138 * 0.822689 * 0.674777 * 0.00000 1.000000 497 Si c 0.003590 * 0.609182 * 0.299622 * 0.00000 1.000000 498 Si c 0.847580 * 0.907261 * 0.906648 * 0.00000 1.000000 499 Si c 0.729712 * 0.977885 * 0.892798 * 0.00000 1.000000 500 Si c 0.887956 * 0.552963 * 0.577797 * 0.00000 1.000000 501 Si c 0.675044 * 0.478548 * 0.231791 * 0.00000 1.000000 502 Si c 0.232614 * 0.806384 * 0.087266 * 0.00000 1.000000 503 Si c 0.636903 * 0.515985 * 0.821239 * 0.00000 1.000000 504 Si c 0.058254 * 0.694904 * 0.488764 * 0.00000 1.000000 505 Si c 0.808615 * 0.007220 * 0.548594 * 0.00000 1.000000 506 Si c 0.649964 * 0.201028 * 0.535569 * 0.00000 1.000000 507 Si c 0.578465 * 0.373614 * 0.670624 * 0.00000 1.000000 508 Si c 0.793847 * 0.247367 * 0.355814 * 0.00000 1.000000 509 Si c 0.449641 * 0.329034 * 0.099504 * 0.00000 1.000000 510 Si c 0.498377 * 0.002720 * 0.492550 * 0.00000 1.000000 511 Si c 0.106382 * 0.562764 * 0.150570 * 0.00000 1.000000 512 Si c 0.074341 * 0.598184 * 0.604562 * 0.00000 1.000000 513 Si c 0.315903 * 0.293068 * 0.864006 * 0.00000 1.000000 514 Si c 0.274269 * 0.606112 * 0.957520 * 0.00000 1.000000 515 Si c 0.644934 * 0.962670 * 0.800862 * 0.00000 1.000000 516 Si c 0.458387 * 0.207142 * 0.222181 * 0.00000 1.000000 517 Si c 0.471834 * 0.858210 * 0.168249 * 0.00000 1.000000 518 Si c 0.249610 * 0.728436 * 0.828150 * 0.00000 1.000000 519 Si c 0.047551 * 0.364835 * 0.459748 * 0.00000 1.000000 520 Si c 0.358838 * 0.204994 * 0.656286 * 0.00000 1.000000 521 Si c 0.673606 * 0.917523 * 0.918896 * 0.00000 1.000000 522 Si c 0.809337 * 0.067209 * 0.338490 * 0.00000 1.000000 523 Si c 0.139983 * 0.199163 * 0.365629 * 0.00000 1.000000 524 Si c 0.100797 * 0.574217 * 0.819657 * 0.00000 1.000000 525 Si c 0.149532 * 0.439508 * 0.495707 * 0.00000 1.000000 526 Si c 0.587158 * 0.625752 * 0.889618 * 0.00000 1.000000 527 Si c 0.081832 * 0.961746 * 0.001138 * 0.00000 1.000000 528 Si c 0.464186 * 0.945895 * 0.742384 * 0.00000 1.000000 529 Si c 0.750100 * 0.666378 * 0.522264 * 0.00000 1.000000 530 Si c 0.157736 * 0.828362 * 0.979053 * 0.00000 1.000000 531 Si c 0.165942 * 0.122195 * 0.223338 * 0.00000 1.000000 532 Si c 0.535073 * 0.299731 * 0.448370 * 0.00000 1.000000 533 Si c 0.250199 * 0.252704 * 0.712899 * 0.00000 1.000000 534 Si c 0.234732 * 0.122410 * 0.272735 * 0.00000 1.000000 535 Si c 0.175266 * 0.287343 * 0.879257 * 0.00000 1.000000 536 Si c 0.516528 * 0.128901 * 0.609245 * 0.00000 1.000000 537 Si c 0.117338 * 0.131336 * 0.017562 * 0.00000 1.000000 538 Si c 0.861255 * 0.245629 * 0.117852 * 0.00000 1.000000 539 Si c 0.682366 * 0.766161 * 0.618735 * 0.00000 1.000000 540 Si c 0.736474 * 0.834915 * 0.527165 * 0.00000 1.000000 541 Si c 0.861989 * 0.132856 * 0.704105 * 0.00000 1.000000 542 Si c 0.044702 * 0.861212 * 0.723199 * 0.00000 1.000000 543 Si c 0.469079 * 0.829241 * 0.837675 * 0.00000 1.000000 544 Si c 0.483524 * 0.852592 * 0.489886 * 0.00000 1.000000 545 Si c 0.092375 * 0.931551 * 0.718571 * 0.00000 1.000000 546 Si c 0.108649 * 0.058184 * 0.222667 * 0.00000 1.000000 547 Si c 0.884812 * 0.419388 * 0.829688 * 0.00000 1.000000 548 Si c 0.283350 * 0.684821 * 0.722828 * 0.00000 1.000000 549 Si c 0.389954 * 0.695673 * 0.360667 * 0.00000 1.000000 550 Si c 0.166814 * 0.806077 * 0.893947 * 0.00000 1.000000 551 Si c 0.119577 * 0.463750 * 0.252146 * 0.00000 1.000000 552 Si c 0.859666 * 0.092465 * 0.459707 * 0.00000 1.000000 553 Si c 0.633896 * 0.227172 * 0.100431 * 0.00000 1.000000 554 Si c 0.677306 * 0.114221 * 0.643976 * 0.00000 1.000000 555 Si c 0.634938 * 0.061550 * 0.914834 * 0.00000 1.000000 556 Si c 0.249658 * 0.119513 * 0.799793 * 0.00000 1.000000 557 Si c 0.684015 * 0.053978 * 0.989030 * 0.00000 1.000000 558 Si c 0.635522 * 0.288728 * 0.042167 * 0.00000 1.000000 559 Si c 0.834953 * 0.841735 * 0.693114 * 0.00000 1.000000 560 Si c 0.823490 * 0.912597 * 0.107747 * 0.00000 1.000000 561 Si c 0.995086 * 0.266910 * 0.734914 * 0.00000 1.000000 562 Si c 0.280058 * 0.173122 * 0.052707 * 0.00000 1.000000 563 Si c 0.023345 * 0.854220 * 0.452010 * 0.00000 1.000000 564 Si c 0.775702 * 0.599523 * 0.098077 * 0.00000 1.000000 565 Si c 0.258813 * 0.409092 * 0.475635 * 0.00000 1.000000 566 Si c 0.977186 * 0.869849 * 0.237035 * 0.00000 1.000000 567 Si c 0.956669 * 0.467897 * 0.717140 * 0.00000 1.000000 568 Si c 0.028959 * 0.076090 * 0.257315 * 0.00000 1.000000 569 Si c 0.629225 * 0.122114 * 0.259595 * 0.00000 1.000000 570 Si c 0.986047 * 0.900319 * 0.575427 * 0.00000 1.000000 571 Si c 0.755168 * 0.796401 * 0.924269 * 0.00000 1.000000 572 Si c 0.482291 * 0.548384 * 0.217763 * 0.00000 1.000000 573 Si c 0.614376 * 0.741484 * 0.493113 * 0.00000 1.000000 574 Si c 0.921568 * 0.010517 * 0.626316 * 0.00000 1.000000 575 Si c 0.095528 * 0.979746 * 0.792830 * 0.00000 1.000000 576 Si c 0.309215 * 0.678425 * 0.924940 * 0.00000 1.000000 577 Si c 0.262934 * 0.882684 * 0.064653 * 0.00000 1.000000 578 Si c 0.474678 * 0.272293 * 0.642129 * 0.00000 1.000000 579 Si c 0.529424 * 0.712024 * 0.788996 * 0.00000 1.000000 580 Si c 0.578125 * 0.306643 * 0.801457 * 0.00000 1.000000 581 Si c 0.982443 * 0.772922 * 0.345831 * 0.00000 1.000000 582 Si c 0.765205 * 0.676388 * 0.856385 * 0.00000 1.000000 583 Si c 0.842717 * 0.855631 * 0.168613 * 0.00000 1.000000 584 Si c 0.235510 * 0.760148 * 0.748029 * 0.00000 1.000000 585 Si c 0.882403 * 0.575549 * 0.366220 * 0.00000 1.000000 586 Si c 0.748103 * 0.242399 * 0.906466 * 0.00000 1.000000 587 Si c 0.528966 * 0.079425 * 0.354575 * 0.00000 1.000000 588 Si c 0.933440 * 0.214318 * 0.401199 * 0.00000 1.000000 589 Si c 0.489951 * 0.357286 * 0.555293 * 0.00000 1.000000 590 Si c 0.623379 * 0.166630 * 0.835427 * 0.00000 1.000000 591 Si c 0.771117 * 0.722773 * 0.263132 * 0.00000 1.000000 592 Si c 0.674066 * 0.608079 * 0.442399 * 0.00000 1.000000 593 Si c 0.171410 * 0.520839 * 0.475126 * 0.00000 1.000000 594 Si c 0.397787 * 0.532414 * 0.113350 * 0.00000 1.000000 595 Si c 0.750761 * 0.727989 * 0.116944 * 0.00000 1.000000 596 Si c 0.641531 * 0.993585 * 0.028806 * 0.00000 1.000000 597 Si c 0.914063 * 0.967844 * 0.177644 * 0.00000 1.000000 598 Si c 0.000661 * 0.179519 * 0.633709 * 0.00000 1.000000 599 Si c 0.260506 * 0.160891 * 0.509278 * 0.00000 1.000000 600 Si c 0.322451 * 0.158231 * 0.905074 * 0.00000 1.000000 601 Si c 0.267233 * 0.519150 * 0.103490 * 0.00000 1.000000 602 Si c 0.423187 * 0.572253 * 0.281485 * 0.00000 1.000000 603 Si c 0.435456 * 0.065830 * 0.854747 * 0.00000 1.000000 604 Si c 0.635876 * 0.147739 * 0.917233 * 0.00000 1.000000 605 Si c 0.500123 * 0.230375 * 0.333096 * 0.00000 1.000000 606 Si c 0.122730 * 0.438231 * 0.955641 * 0.00000 1.000000 607 Si c 0.637837 * 0.061954 * 0.447051 * 0.00000 1.000000 608 Si c 0.981813 * 0.616402 * 0.696451 * 0.00000 1.000000 609 Si c 0.983068 * 0.974822 * 0.904296 * 0.00000 1.000000 610 Si c 0.588840 * 0.252106 * 0.573777 * 0.00000 1.000000 611 Si c 0.936319 * 0.949153 * 0.782999 * 0.00000 1.000000 612 Si c 0.160898 * 0.459318 * 0.706302 * 0.00000 1.000000 613 Si c 0.703155 * 0.336536 * 0.597409 * 0.00000 1.000000 614 Si c 0.915678 * 0.843280 * 0.726200 * 0.00000 1.000000 615 Si c 0.415638 * 0.971068 * 0.178405 * 0.00000 1.000000 616 Si c 0.649319 * 0.380671 * 0.368119 * 0.00000 1.000000 617 Si c 0.069420 * 0.701500 * 0.903578 * 0.00000 1.000000 618 Si c 0.493881 * 0.946083 * 0.370034 * 0.00000 1.000000 619 Si c 0.325070 * 0.752879 * 0.266039 * 0.00000 1.000000 620 Si c 0.074731 * 0.721552 * 0.252671 * 0.00000 1.000000 621 Si c 0.381784 * 0.717263 * 0.803569 * 0.00000 1.000000 622 Si c 0.247738 * 0.828323 * 0.612937 * 0.00000 1.000000 623 Si c 0.430814 * 0.345105 * 0.270519 * 0.00000 1.000000 624 Si c 0.199088 * 0.031753 * 0.955479 * 0.00000 1.000000 625 Si c 0.607938 * 0.576674 * 0.489542 * 0.00000 1.000000 626 Si c 0.547977 * 0.415116 * 0.263585 * 0.00000 1.000000 627 Si c 0.808755 * 0.139974 * 0.289155 * 0.00000 1.000000 628 Si c 0.211427 * 0.156876 * 0.345748 * 0.00000 1.000000 629 Si c 0.574409 * 0.602578 * 0.734525 * 0.00000 1.000000 630 Si c 0.383242 * 0.797603 * 0.838581 * 0.00000 1.000000 631 Si c 0.584134 * 0.637310 * 0.083374 * 0.00000 1.000000 632 Si c 0.740219 * 0.491297 * 0.700321 * 0.00000 1.000000 633 Si c 0.878031 * 0.230120 * 0.031966 * 0.00000 1.000000 634 Si c 0.043792 * 0.514260 * 0.622007 * 0.00000 1.000000 635 Si c 0.049670 * 0.105143 * 0.865225 * 0.00000 1.000000 636 Si c 0.657120 * 0.799563 * 0.543485 * 0.00000 1.000000 637 Si c 0.608594 * 0.954202 * 0.961071 * 0.00000 1.000000 638 Si c 0.196276 * 0.643415 * 0.932291 * 0.00000 1.000000 639 Si c 0.326048 * 0.318969 * 0.006166 * 0.00000 1.000000 640 Si c 0.851283 * 0.795069 * 0.042895 * 0.00000 1.000000 641 Si c 0.998323 * 0.138048 * 0.926550 * 0.00000 1.000000 642 Si c 0.399043 * 0.049406 * 0.324634 * 0.00000 1.000000 643 Si c 0.326754 * 0.547712 * 0.159873 * 0.00000 1.000000 644 Si c 0.161054 * 0.727948 * 0.721364 * 0.00000 1.000000 645 Si c 0.037819 * 0.090256 * 0.396845 * 0.00000 1.000000 646 Si c 0.526754 * 0.980273 * 0.790585 * 0.00000 1.000000 647 Si c 0.670879 * 0.485332 * 0.901216 * 0.00000 1.000000 648 Si c 0.756538 * 0.554359 * 0.985377 * 0.00000 1.000000 649 Si c 0.440750 * 0.546419 * 0.901850 * 0.00000 1.000000 650 Si c 0.778328 * 0.657122 * 0.606010 * 0.00000 1.000000 651 Si c 0.723823 * 0.237583 * 0.695848 * 0.00000 1.000000 652 Si c 0.970496 * 0.350767 * 0.424791 * 0.00000 1.000000 653 Si c 0.191251 * 0.506028 * 0.339382 * 0.00000 1.000000 654 Si c 0.901510 * 0.432254 * 0.661034 * 0.00000 1.000000 655 Si c 0.291007 * 0.757219 * 0.128482 * 0.00000 1.000000 656 Si c 0.069406 * 0.457154 * 0.081823 * 0.00000 1.000000 657 Si c 0.427768 * 0.473990 * 0.217301 * 0.00000 1.000000 658 Si c 0.234396 * 0.586473 * 0.056304 * 0.00000 1.000000 659 Si c 0.944038 * 0.735400 * 0.947137 * 0.00000 1.000000 660 Si c 0.278436 * 0.824075 * 0.693252 * 0.00000 1.000000 661 Si c 0.586035 * 0.269070 * 0.973500 * 0.00000 1.000000 662 Si c 0.704329 * 0.653633 * 0.121520 * 0.00000 1.000000 663 Si c 0.025277 * 0.578457 * 0.025680 * 0.00000 1.000000 664 Si c 0.037215 * 0.916477 * 0.507940 * 0.00000 1.000000 665 Si c 0.619320 * 0.358166 * 0.093633 * 0.00000 1.000000 666 Si c 0.541100 * 0.526113 * 0.637654 * 0.00000 1.000000 667 Si c 0.431554 * 0.456311 * 0.132463 * 0.00000 1.000000 668 Si c 0.469905 * 0.717182 * 0.474518 * 0.00000 1.000000 669 Si c 0.763459 * 0.321484 * 0.802504 * 0.00000 1.000000 670 Si c 0.744829 * 0.185840 * 0.323433 * 0.00000 1.000000 671 Si c 0.861803 * 0.265511 * 0.702459 * 0.00000 1.000000 672 Si c 0.303827 * 0.424025 * 0.250952 * 0.00000 1.000000 673 Si c 0.272028 * 0.504387 * 0.558537 * 0.00000 1.000000 674 Si c 0.589915 * 0.988664 * 0.271727 * 0.00000 1.000000 675 Si c 0.053200 * 0.463292 * 0.375878 * 0.00000 1.000000 676 Si c 0.926221 * 0.419540 * 0.396945 * 0.00000 1.000000 677 Si c 0.297340 * 0.178552 * 0.257212 * 0.00000 1.000000 678 Si c 0.743732 * 0.176160 * 0.640818 * 0.00000 1.000000 679 Si c 0.377596 * 0.672108 * 0.031929 * 0.00000 1.000000 680 Si c 0.070967 * 0.820000 * 0.792787 * 0.00000 1.000000 681 Si c 0.119800 * 0.092391 * 0.704763 * 0.00000 1.000000 682 Si c 0.457337 * 0.293511 * 0.208227 * 0.00000 1.000000 683 Si c 0.722293 * 0.068569 * 0.784163 * 0.00000 1.000000 684 Si c 0.551367 * 0.858558 * 0.137911 * 0.00000 1.000000 685 Si c 0.837978 * 0.342616 * 0.578343 * 0.00000 1.000000 686 Si c 0.080491 * 0.318125 * 0.115989 * 0.00000 1.000000 687 Si c 0.809853 * 0.366326 * 0.096750 * 0.00000 1.000000 688 Si c 0.143650 * 0.445694 * 0.875590 * 0.00000 1.000000 689 Si c 0.735849 * 0.938304 * 0.440815 * 0.00000 1.000000 690 Si c 0.190817 * 0.312913 * 0.684751 * 0.00000 1.000000 691 Si c 0.610489 * 0.556389 * 0.672999 * 0.00000 1.000000 692 Si c 0.754074 * 0.368195 * 0.264055 * 0.00000 1.000000 693 Si c 0.565048 * 0.187216 * 0.952514 * 0.00000 1.000000 694 Si c 0.680657 * 0.640205 * 0.208052 * 0.00000 1.000000 695 Si c 0.058799 * 0.930005 * 0.922864 * 0.00000 1.000000 696 Si c 0.774291 * 0.233034 * 0.082947 * 0.00000 1.000000 697 Si c 0.848852 * 0.294971 * 0.985991 * 0.00000 1.000000 698 Si c 0.686502 * 0.019733 * 0.190305 * 0.00000 1.000000 699 Si c 0.756339 * 0.424723 * 0.134096 * 0.00000 1.000000 700 Si c 0.847608 * 0.292955 * 0.788021 * 0.00000 1.000000 701 Si c 0.765558 * 0.994680 * 0.192747 * 0.00000 1.000000 702 Si c 0.902915 * 0.317614 * 0.316448 * 0.00000 1.000000 703 Si c 0.386762 * 0.839153 * 0.758767 * 0.00000 1.000000 704 Si c 0.377178 * 0.249333 * 0.441316 * 0.00000 1.000000 705 Si c 0.804379 * 0.782686 * 0.542583 * 0.00000 1.000000 706 Si c 0.691641 * 0.578183 * 0.794002 * 0.00000 1.000000 707 Si c 0.011794 * 0.113812 * 0.133376 * 0.00000 1.000000 708 Si c 0.387061 * 0.970538 * 0.771771 * 0.00000 1.000000 709 Si c 0.543535 * 0.701202 * 0.522735 * 0.00000 1.000000 710 Si c 0.594748 * 0.000370 * 0.742687 * 0.00000 1.000000 711 Si c 0.844057 * 0.153716 * 0.931825 * 0.00000 1.000000 712 Si c 0.525504 * 0.625117 * 0.018544 * 0.00000 1.000000 713 Si c 0.310955 * 0.020409 * 0.870550 * 0.00000 1.000000 714 Si c 0.185477 * 0.643336 * 0.530767 * 0.00000 1.000000 715 Si c 0.072584 * 0.238617 * 0.709306 * 0.00000 1.000000 716 Si c 0.584687 * 0.726134 * 0.355320 * 0.00000 1.000000 717 Si c 0.365269 * 0.687365 * 0.226005 * 0.00000 1.000000 718 Si c 0.052250 * 0.995339 * 0.476947 * 0.00000 1.000000 719 Si c 0.410516 * 0.387065 * 0.923219 * 0.00000 1.000000 720 Si c 0.917475 * 0.690095 * 0.582611 * 0.00000 1.000000 721 Si c 0.070127 * 0.726170 * 0.640616 * 0.00000 1.000000 722 Si c 0.688626 * 0.090234 * 0.143114 * 0.00000 1.000000 723 Si c 0.126416 * 0.359023 * 0.982577 * 0.00000 1.000000 724 Si c 0.863896 * 0.173909 * 0.163905 * 0.00000 1.000000 725 Si c 0.445033 * 0.424955 * 0.994562 * 0.00000 1.000000 726 Si c 0.364575 * 0.483892 * 0.737562 * 0.00000 1.000000 727 Si c 0.840686 * 0.318801 * 0.160025 * 0.00000 1.000000 728 Si c 0.495699 * 0.066812 * 0.219891 * 0.00000 1.000000 729 Si c 0.843445 * 0.263538 * 0.288695 * 0.00000 1.000000 730 Si c 0.997945 * 0.576760 * 0.879374 * 0.00000 1.000000 731 Si c 0.964365 * 0.095827 * 0.204579 * 0.00000 1.000000 732 Si c 0.012914 * 0.768573 * 0.907936 * 0.00000 1.000000 733 Si c 0.949883 * 0.165845 * 0.706563 * 0.00000 1.000000 734 Si c 0.260097 * 0.651789 * 0.645986 * 0.00000 1.000000 735 Si c 0.050562 * 0.421866 * 0.222107 * 0.00000 1.000000 736 Si c 0.694857 * 0.077134 * 0.513806 * 0.00000 1.000000 737 Si c 0.278839 * 0.072350 * 0.733929 * 0.00000 1.000000 738 Si c 0.750820 * 0.513803 * 0.238259 * 0.00000 1.000000 739 Si c 0.461905 * 0.423734 * 0.277923 * 0.00000 1.000000 740 Si c 0.495123 * 0.674694 * 0.282551 * 0.00000 1.000000 741 Si c 0.061500 * 0.438474 * 0.501762 * 0.00000 1.000000 742 Si c 0.708688 * 0.421471 * 0.578840 * 0.00000 1.000000 743 Si c 0.297720 * 0.492553 * 0.685285 * 0.00000 1.000000 744 Si c 0.831555 * 0.239444 * 0.920822 * 0.00000 1.000000 745 Si c 0.251345 * 0.787923 * 0.888489 * 0.00000 1.000000 746 Si c 0.121092 * 0.770118 * 0.382049 * 0.00000 1.000000 747 Si c 0.039421 * 0.019450 * 0.848904 * 0.00000 1.000000 748 Si c 0.215319 * 0.316954 * 0.089109 * 0.00000 1.000000 749 Si c 0.196341 * 0.621134 * 0.385890 * 0.00000 1.000000 750 Si c 0.362615 * 0.949740 * 0.241838 * 0.00000 1.000000 751 Si c 0.663612 * 0.698719 * 0.340497 * 0.00000 1.000000 752 Si c 0.330319 * 0.056623 * 0.004748 * 0.00000 1.000000 753 Si c 0.813588 * 0.088069 * 0.573636 * 0.00000 1.000000 754 Si c 0.129598 * 0.735804 * 0.856554 * 0.00000 1.000000 755 Si c 0.565662 * 0.115262 * 0.199973 * 0.00000 1.000000 756 Si c 0.255463 * 0.684027 * 0.156281 * 0.00000 1.000000 757 Si c 0.821243 * 0.608843 * 0.975621 * 0.00000 1.000000 758 Si c 0.133911 * 0.731611 * 0.458341 * 0.00000 1.000000 759 Si c 0.921561 * 0.345738 * 0.959195 * 0.00000 1.000000 760 Si c 0.318398 * 0.320883 * 0.338088 * 0.00000 1.000000 761 Si c 0.004241 * 0.642513 * 0.442604 * 0.00000 1.000000 762 Si c 0.101162 * 0.624560 * 0.524309 * 0.00000 1.000000 763 Si c 0.395648 * 0.711806 * 0.522406 * 0.00000 1.000000 764 Si c 0.268344 * 0.063440 * 0.137950 * 0.00000 1.000000 765 Si c 0.088658 * 0.539046 * 0.071098 * 0.00000 1.000000 766 Si c 0.132462 * 0.641478 * 0.147437 * 0.00000 1.000000 767 Si c 0.690928 * 0.679633 * 0.706060 * 0.00000 1.000000 768 Si c 0.523283 * 0.652274 * 0.937697 * 0.00000 1.000000 769 Si c 0.672968 * 0.834367 * 0.753322 * 0.00000 1.000000 770 Si c 0.613289 * 0.595157 * 0.239314 * 0.00000 1.000000 771 Si c 0.746638 * 0.317097 * 0.669233 * 0.00000 1.000000 772 Si c 0.854237 * 0.473660 * 0.599073 * 0.00000 1.000000 773 Si c 0.312325 * 0.843541 * 0.866572 * 0.00000 1.000000 774 Si c 0.507549 * 0.072939 * 0.674675 * 0.00000 1.000000 775 Si c 0.713833 * 0.100593 * 0.057407 * 0.00000 1.000000 776 Si c 0.378210 * 0.259924 * 0.356824 * 0.00000 1.000000 777 Si c 0.747809 * 0.196965 * 0.768822 * 0.00000 1.000000 778 Si c 0.566812 * 0.106221 * 0.467112 * 0.00000 1.000000 779 Si c 0.478446 * 0.428170 * 0.412593 * 0.00000 1.000000 780 Si c 0.696380 * 0.330444 * 0.318383 * 0.00000 1.000000 781 Si c 0.267361 * 0.982637 * 0.587713 * 0.00000 1.000000 782 Si c 0.170086 * 0.277976 * 0.358190 * 0.00000 1.000000 783 Si c 0.886272 * 0.966967 * 0.095852 * 0.00000 1.000000 784 Si c 0.132078 * 0.214947 * 0.019517 * 0.00000 1.000000 785 Si c 0.149212 * 0.204921 * 0.796916 * 0.00000 1.000000 786 Si c 0.488017 * 0.853098 * 0.650232 * 0.00000 1.000000 787 Si c 0.259595 * 0.253937 * 0.242159 * 0.00000 1.000000 788 Si c 0.346143 * 0.493403 * 0.225270 * 0.00000 1.000000 789 Si c 0.179167 * 0.081820 * 0.835977 * 0.00000 1.000000 790 Si c 0.985505 * 0.082626 * 0.728520 * 0.00000 1.000000 791 Si c 0.796459 * 0.555129 * 0.364242 * 0.00000 1.000000 792 Si c 0.771494 * 0.485950 * 0.317628 * 0.00000 1.000000 793 Si c 0.226919 * 0.434022 * 0.856040 * 0.00000 1.000000 794 Si c 0.864396 * 0.442745 * 0.223632 * 0.00000 1.000000 795 Si c 0.218185 * 0.954069 * 0.689936 * 0.00000 1.000000 796 Si c 0.985891 * 0.902160 * 0.085897 * 0.00000 1.000000 797 Si c 0.902368 * 0.546208 * 0.445901 * 0.00000 1.000000 798 Si c 0.921153 * 0.489383 * 0.794646 * 0.00000 1.000000 799 Si c 0.545937 * 0.914460 * 0.075218 * 0.00000 1.000000 800 Si c 0.160456 * 0.516878 * 0.198749 * 0.00000 1.000000 801 Si c 0.367590 * 0.224339 * 0.870869 * 0.00000 1.000000 802 Si c 0.391120 * 0.282717 * 0.152836 * 0.00000 1.000000 803 Si c 0.947936 * 0.232482 * 0.594107 * 0.00000 1.000000 804 Si c 0.725354 * 0.753488 * 0.855449 * 0.00000 1.000000 805 Si c 0.341136 * 0.830154 * 0.467754 * 0.00000 1.000000 806 Si c 0.767319 * 0.854347 * 0.214500 * 0.00000 1.000000 807 Si c 0.055233 * 0.326759 * 0.944399 * 0.00000 1.000000 808 Si c 0.386692 * 0.126965 * 0.641431 * 0.00000 1.000000 809 Si c 0.761450 * 0.132369 * 0.520751 * 0.00000 1.000000 810 Si c 0.756603 * 0.724998 * 0.970408 * 0.00000 1.000000 811 Si c 0.994580 * 0.225865 * 0.180805 * 0.00000 1.000000 812 Si c 0.302630 * 0.615424 * 0.779105 * 0.00000 1.000000 813 Si c 0.576142 * 0.214757 * 0.289984 * 0.00000 1.000000 814 Si c 0.599000 * 0.425554 * 0.975015 * 0.00000 1.000000 815 Si c 0.292817 * 0.531201 * 0.916699 * 0.00000 1.000000 816 Si c 0.271452 * 0.894181 * 0.810124 * 0.00000 1.000000 817 Si c 0.957105 * 0.280801 * 0.903543 * 0.00000 1.000000 818 Si c 0.525364 * 0.393218 * 0.010515 * 0.00000 1.000000 819 Si c 0.421568 * 0.115446 * 0.441520 * 0.00000 1.000000 820 Si c 0.390639 * 0.450757 * 0.528258 * 0.00000 1.000000 821 Si c 0.069611 * 0.650771 * 0.681122 * 0.00000 1.000000 822 Si c 0.495491 * 0.759904 * 0.277786 * 0.00000 1.000000 823 Si c 0.018018 * 0.404208 * 0.717126 * 0.00000 1.000000 824 Si c 0.019706 * 0.131333 * 0.323360 * 0.00000 1.000000 825 Si c 0.372161 * 0.529076 * 0.032809 * 0.00000 1.000000 826 Si c 0.993347 * 0.854095 * 0.318143 * 0.00000 1.000000 827 Si c 0.219807 * 0.200319 * 0.576615 * 0.00000 1.000000 828 Si c 0.030258 * 0.032539 * 0.108647 * 0.00000 1.000000 829 Si c 0.234088 * 0.204356 * 0.787177 * 0.00000 1.000000 830 Si c 0.315993 * 0.359531 * 0.421062 * 0.00000 1.000000 831 Si c 0.959980 * 0.392264 * 0.125750 * 0.00000 1.000000 832 Si c 0.707574 * 0.404781 * 0.201360 * 0.00000 1.000000 833 Si c 0.075455 * 0.195517 * 0.307745 * 0.00000 1.000000 834 Si c 0.559850 * 0.004719 * 0.553477 * 0.00000 1.000000 835 Si c 0.148502 * 0.041508 * 0.767453 * 0.00000 1.000000 836 Si c 0.931859 * 0.439086 * 0.061190 * 0.00000 1.000000 837 Si c 0.306193 * 0.891158 * 0.207298 * 0.00000 1.000000 838 Si c 0.093778 * 0.163473 * 0.746103 * 0.00000 1.000000 839 Si c 0.292284 * 0.895907 * 0.582201 * 0.00000 1.000000 840 Si c 0.796570 * 0.965064 * 0.714490 * 0.00000 1.000000 841 Si c 0.806269 * 0.837846 * 0.773424 * 0.00000 1.000000 842 Si c 0.369061 * 0.557100 * 0.785022 * 0.00000 1.000000 843 Si c 0.154150 * 0.712081 * 0.046491 * 0.00000 1.000000 844 Si c 0.452779 * 0.371219 * 0.750145 * 0.00000 1.000000 845 Si c 0.891752 * 0.562678 * 0.959614 * 0.00000 1.000000 846 Si c 0.480225 * 0.892964 * 0.894480 * 0.00000 1.000000 847 Si c 0.081053 * 0.015859 * 0.395573 * 0.00000 1.000000 848 Si c 0.871024 * 0.556548 * 0.822250 * 0.00000 1.000000 849 Si c 0.212725 * 0.843098 * 0.464669 * 0.00000 1.000000 850 Si c 0.688337 * 0.289295 * 0.453797 * 0.00000 1.000000 851 Si c 0.631921 * 0.770502 * 0.067039 * 0.00000 1.000000 852 Si c 0.673166 * 0.452249 * 0.505413 * 0.00000 1.000000 853 Si c 0.604271 * 0.380445 * 0.900425 * 0.00000 1.000000 854 Si c 0.543087 * 0.482313 * 0.208094 * 0.00000 1.000000 855 Si c 0.423902 * 0.088261 * 0.708308 * 0.00000 1.000000 856 Si c 0.410532 * 0.817753 * 0.627258 * 0.00000 1.000000 857 Si c 0.063099 * 0.298259 * 0.514416 * 0.00000 1.000000 858 Si c 0.844696 * 0.022240 * 0.826785 * 0.00000 1.000000 859 Si c 0.245795 * 0.765063 * 0.554476 * 0.00000 1.000000 860 Si c 0.324600 * 0.161610 * 0.180372 * 0.00000 1.000000 861 Si c 0.378683 * 0.884203 * 0.579168 * 0.00000 1.000000 862 Si c 0.118062 * 0.191877 * 0.230574 * 0.00000 1.000000 863 Si c 0.517849 * 0.052078 * 0.839906 * 0.00000 1.000000 864 Si c 0.720149 * 0.358612 * 0.738145 * 0.00000 1.000000 865 Si c 0.921738 * 0.507497 * 0.233803 * 0.00000 1.000000 866 Si c 0.983418 * 0.951838 * 0.642587 * 0.00000 1.000000 867 Si c 0.243274 * 0.294153 * 0.010771 * 0.00000 1.000000 868 Si c 0.398784 * 0.197001 * 0.159501 * 0.00000 1.000000 869 Si c 0.822240 * 0.012223 * 0.990135 * 0.00000 1.000000 870 Si c 0.859531 * 0.624626 * 0.617080 * 0.00000 1.000000 871 Si c 0.754484 * 0.168832 * 0.025005 * 0.00000 1.000000 872 Si c 0.184610 * 0.309427 * 0.434626 * 0.00000 1.000000 873 Si c 0.900663 * 0.358276 * 0.775258 * 0.00000 1.000000 874 Si c 0.502339 * 0.594962 * 0.606174 * 0.00000 1.000000 875 Si c 0.112483 * 0.593391 * 0.374954 * 0.00000 1.000000 876 Si c 0.153995 * 0.556949 * 0.608709 * 0.00000 1.000000 877 Si c 0.784846 * 0.496146 * 0.041315 * 0.00000 1.000000 878 Si c 0.111847 * 0.033111 * 0.525710 * 0.00000 1.000000 879 Si c 0.112901 * 0.237471 * 0.102618 * 0.00000 1.000000 880 Si c 0.949758 * 0.992505 * 0.340524 * 0.00000 1.000000 881 Si c 0.248711 * 0.420649 * 0.577892 * 0.00000 1.000000 882 Si c 0.544887 * 0.666627 * 0.154522 * 0.00000 1.000000 883 Si c 0.828799 * 0.331059 * 0.662206 * 0.00000 1.000000 884 Si c 0.500008 * 0.206323 * 0.074766 * 0.00000 1.000000 885 Si c 0.190067 * 0.973886 * 0.419549 * 0.00000 1.000000 886 Si c 0.104762 * 0.233102 * 0.875130 * 0.00000 1.000000 887 Si c 0.009518 * 0.996763 * 0.280447 * 0.00000 1.000000 888 Si c 0.072551 * 0.879860 * 0.326051 * 0.00000 1.000000 889 Si c 0.678363 * 0.618142 * 0.357511 * 0.00000 1.000000 890 Si c 0.880290 * 0.579073 * 0.178324 * 0.00000 1.000000 891 Si c 0.046665 * 0.553599 * 0.947796 * 0.00000 1.000000 892 Si c 0.440725 * 0.602151 * 0.762008 * 0.00000 1.000000 893 Si c 0.489374 * 0.789686 * 0.429674 * 0.00000 1.000000 894 Si c 0.930992 * 0.932251 * 0.021572 * 0.00000 1.000000 895 Si c 0.438613 * 0.978375 * 0.988990 * 0.00000 1.000000 896 Si c 0.104855 * 0.509894 * 0.328744 * 0.00000 1.000000 897 Si c 0.699944 * 0.944129 * 0.522576 * 0.00000 1.000000 898 Si c 0.102927 * 0.322619 * 0.329504 * 0.00000 1.000000 899 Si c 0.828198 * 0.155458 * 0.781062 * 0.00000 1.000000 900 Si c 0.912484 * 0.954072 * 0.481210 * 0.00000 1.000000 901 Si c 0.635491 * 0.253893 * 0.838561 * 0.00000 1.000000 902 Si c 0.687052 * 0.819281 * 0.399482 * 0.00000 1.000000 903 Si c 0.614310 * 0.937902 * 0.526952 * 0.00000 1.000000 904 Si c 0.962839 * 0.213760 * 0.035928 * 0.00000 1.000000 905 Si c 0.645318 * 0.523384 * 0.544087 * 0.00000 1.000000 906 Si c 0.514186 * 0.314388 * 0.981148 * 0.00000 1.000000 907 Si c 0.620543 * 0.975029 * 0.662718 * 0.00000 1.000000 908 Si c 0.869242 * 0.995143 * 0.749818 * 0.00000 1.000000 909 Si c 0.018835 * 0.103003 * 0.598722 * 0.00000 1.000000 910 Si c 0.408728 * 0.961125 * 0.602993 * 0.00000 1.000000 911 Si c 0.373345 * 0.948778 * 0.107313 * 0.00000 1.000000 912 Si c 0.965522 * 0.286341 * 0.366204 * 0.00000 1.000000 913 Si c 0.214229 * 0.087480 * 0.388962 * 0.00000 1.000000 914 Si c 0.730108 * 0.286361 * 0.532143 * 0.00000 1.000000 915 Si c 0.800184 * 0.954542 * 0.853937 * 0.00000 1.000000 916 Si c 0.239292 * 0.410853 * 0.195364 * 0.00000 1.000000 917 Si c 0.887984 * 0.796183 * 0.121372 * 0.00000 1.000000 918 Si c 0.797449 * 0.727850 * 0.045189 * 0.00000 1.000000 919 Si c 0.943163 * 0.358547 * 0.636070 * 0.00000 1.000000 920 Si c 0.199828 * 0.280298 * 0.551138 * 0.00000 1.000000 921 Si c 0.410617 * 0.440737 * 0.855249 * 0.00000 1.000000 922 Si c 0.319637 * 0.754951 * 0.505062 * 0.00000 1.000000 923 Si c 0.493520 * 0.189728 * 0.820875 * 0.00000 1.000000 924 Si c 0.632205 * 0.301241 * 0.910265 * 0.00000 1.000000 925 Si c 0.621070 * 0.881578 * 0.188332 * 0.00000 1.000000 926 Si c 0.943839 * 0.543739 * 0.312466 * 0.00000 1.000000 927 Si c 0.199260 * 0.676171 * 0.452925 * 0.00000 1.000000 928 Si c 0.421146 * 0.005050 * 0.527064 * 0.00000 1.000000 929 Si c 0.591599 * 0.435654 * 0.335325 * 0.00000 1.000000 930 Si c 0.491977 * 0.042876 * 0.966689 * 0.00000 1.000000 931 Si c 0.638202 * 0.696489 * 0.639620 * 0.00000 1.000000 932 Si c 0.717370 * 0.041477 * 0.335144 * 0.00000 1.000000 933 Si c 0.128391 * 0.476903 * 0.628798 * 0.00000 1.000000 934 Si c 0.717856 * 0.156458 * 0.188288 * 0.00000 1.000000 935 Si c 0.073815 * 0.964864 * 0.323132 * 0.00000 1.000000 936 Si c 0.754016 * 0.570697 * 0.730792 * 0.00000 1.000000 937 Si c 0.554982 * 0.236207 * 0.137025 * 0.00000 1.000000 938 Si c 0.534557 * 0.378695 * 0.096983 * 0.00000 1.000000 939 Si c 0.807294 * 0.428944 * 0.468020 * 0.00000 1.000000 940 Si c 0.534027 * 0.427358 * 0.528786 * 0.00000 1.000000 941 Si c 0.296994 * 0.804011 * 0.201427 * 0.00000 1.000000 942 Si c 0.569715 * 0.623726 * 0.554591 * 0.00000 1.000000 943 Si c 0.209679 * 0.799767 * 0.205054 * 0.00000 1.000000 944 Si c 0.460981 * 0.285563 * 0.726464 * 0.00000 1.000000 945 Si c 0.441005 * 0.075665 * 0.085854 * 0.00000 1.000000 946 Si c 0.936076 * 0.154767 * 0.342297 * 0.00000 1.000000 947 Si c 0.557377 * 0.017969 * 0.915198 * 0.00000 1.000000 948 Si c 0.451516 * 0.300878 * 0.340316 * 0.00000 1.000000 949 Si c 0.557242 * 0.805734 * 0.687727 * 0.00000 1.000000 950 Si c 0.773843 * 0.111967 * 0.906142 * 0.00000 1.000000 951 Si c 0.907097 * 0.745251 * 0.312875 * 0.00000 1.000000 952 Si c 0.373776 * 0.777689 * 0.336434 * 0.00000 1.000000 953 Si c 0.316045 * 0.345171 * 0.793896 * 0.00000 1.000000 954 Si c 0.636845 * 0.280970 * 0.272750 * 0.00000 1.000000 955 Si c 0.360885 * 0.105086 * 0.376217 * 0.00000 1.000000 956 Si c 0.851821 * 0.291467 * 0.465475 * 0.00000 1.000000 957 Si c 0.743396 * 0.533642 * 0.903938 * 0.00000 1.000000 958 Si c 0.480407 * 0.783786 * 0.977123 * 0.00000 1.000000 959 Si c 0.479193 * 0.883068 * 0.312667 * 0.00000 1.000000 960 Si c 0.545595 * 0.577191 * 0.361093 * 0.00000 1.000000 961 Si c 0.346516 * 0.485243 * 0.359157 * 0.00000 1.000000 962 Si c 0.757999 * 0.618287 * 0.323384 * 0.00000 1.000000 963 Si c 0.964934 * 0.046249 * 0.408140 * 0.00000 1.000000 964 Si c 0.223346 * 0.981322 * 0.244998 * 0.00000 1.000000 965 Si c 0.308639 * 0.527738 * 0.425446 * 0.00000 1.000000 966 Si c 0.281307 * 0.755145 * 0.961580 * 0.00000 1.000000 967 Si c 0.271105 * 0.336244 * 0.542223 * 0.00000 1.000000 968 Si c 0.662244 * 0.407388 * 0.033931 * 0.00000 1.000000 969 Si c 0.140853 * 0.279990 * 0.746945 * 0.00000 1.000000 970 Si c 0.423849 * 0.476380 * 0.675142 * 0.00000 1.000000 971 Si c 0.951684 * 0.769748 * 0.704684 * 0.00000 1.000000 972 Si c 0.010192 * 0.293271 * 0.234399 * 0.00000 1.000000 973 Si c 0.664006 * 0.413330 * 0.849479 * 0.00000 1.000000 974 Si c 0.165246 * 0.833964 * 0.634504 * 0.00000 1.000000 975 Si c 0.406152 * 0.366268 * 0.533793 * 0.00000 1.000000 976 Si c 0.920020 * 0.038195 * 0.864916 * 0.00000 1.000000 977 Si c 0.750191 * 0.854666 * 0.443358 * 0.00000 1.000000 978 Si c 0.924826 * 0.451083 * 0.542841 * 0.00000 1.000000 979 Si c 0.617971 * 0.988519 * 0.405015 * 0.00000 1.000000 980 Si c 0.029388 * 0.026465 * 0.022885 * 0.00000 1.000000 981 Si c 0.535633 * 0.424295 * 0.740474 * 0.00000 1.000000 982 Si c 0.822291 * 0.952035 * 0.315321 * 0.00000 1.000000 983 Si c 0.550317 * 0.125059 * 0.808163 * 0.00000 1.000000 984 Si c 0.867217 * 0.483097 * 0.933813 * 0.00000 1.000000 985 Si c 0.461123 * 0.628940 * 0.679014 * 0.00000 1.000000 986 Si c 0.932606 * 0.173790 * 0.212513 * 0.00000 1.000000 987 Si c 0.537318 * 0.211937 * 0.629834 * 0.00000 1.000000 988 Si c 0.416192 * 0.718355 * 0.164819 * 0.00000 1.000000 989 Si c 0.123440 * 0.121480 * 0.106002 * 0.00000 1.000000 990 Si c 0.308418 * 0.627429 * 0.196936 * 0.00000 1.000000 991 Si c 0.568291 * 0.091390 * 0.551803 * 0.00000 1.000000 992 Si c 0.141505 * 0.857339 * 0.830403 * 0.00000 1.000000 993 Si c 0.639789 * 0.610537 * 0.611777 * 0.00000 1.000000 994 Si c 0.471066 * 0.919677 * 0.228874 * 0.00000 1.000000 995 Si c 0.802907 * 0.480182 * 0.177442 * 0.00000 1.000000 996 Si c 0.813581 * 0.676746 * 0.925143 * 0.00000 1.000000 997 Si c 0.697585 * 0.915772 * 0.754595 * 0.00000 1.000000 998 Si c 0.442942 * 0.197871 * 0.457083 * 0.00000 1.000000 999 Si c 0.516001 * 0.074423 * 0.041073 * 0.00000 1.000000 1000 Si c 0.653030 * 0.345995 * 0.174594 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c Si c Still-Weber 2 15.3 2.10 11.6 0.00 0.000 3.771 -------------------------------------------------------------------------------- General Three-body potentials : Stillinger-Weber form: -------------------------------------------------------------------------------- Atom Types Force Cst Theta Rhos Cutoffs 1 2 3 (eV) (Angs) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c Si c Si c 45.53 109.470 2.514 2.514 0.000 0.000 0.000 3.771 3.771 7.542 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -4394.61300405 eV Three-body potentials = 287.68375582 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -4106.92924823 eV -------------------------------------------------------------------------------- Total lattice energy = -396255.8923 kJ/(mole unit cells) -------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 131.0218 68.6435 70.6337 2.8021 -0.1210 -0.2859 2 68.6435 130.4038 67.7393 0.5149 0.0307 0.2283 3 70.6337 67.7393 130.9323 -0.1823 -0.2023 -0.1051 4 2.8021 0.5149 -0.1823 30.5116 -0.3051 0.0697 5 -0.1210 0.0307 -0.2023 -0.3051 30.8933 1.2302 6 -0.2859 0.2283 -0.1051 0.0697 1.2302 31.3586 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.012215 -0.004105 -0.004467 -0.001079 0.000007 0.000128 2 -0.004105 0.011868 -0.003925 0.000153 -0.000047 -0.000135 3 -0.004467 -0.003925 0.012079 0.000549 0.000070 0.000024 4 -0.001079 0.000153 0.000549 0.032878 0.000328 -0.000095 5 0.000007 -0.000047 0.000070 0.000328 0.032424 -0.001272 6 0.000128 -0.000135 0.000024 -0.000095 -0.001272 0.031942 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 89.55233 89.59899 89.57566 Shear Modulus (GPa) = 30.84091 30.90879 30.87485 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 3.74138 3.74550 3.74344 Velocity P-wave (km/s) = 7.70127 7.70531 7.70329 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.01116666 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 81.86969 84.25857 82.78817 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.34590 0.36980 Poissons Ratio (y) = 0.33610 0.32498 Poissons Ratio (z) = 0.36570 0.33075 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.00000 0.00000 0.00000 y 0.00000 1.00000 0.00000 z 0.00000 0.00000 1.00000 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.00000 2 = 1.00000 3 = 1.00000 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) : -0.00 0.00 0.00 31.57 34.27 39.46 40.68 42.19 43.23 43.38 44.04 44.20 45.29 45.91 46.13 46.41 47.01 50.29 52.58 53.28 53.87 55.28 56.59 57.95 58.57 58.99 59.83 60.32 61.22 61.37 61.78 62.19 62.58 62.83 63.41 63.70 63.92 64.36 64.75 64.84 65.63 65.94 66.31 67.38 67.52 69.08 69.72 70.68 70.83 71.99 73.01 73.40 73.47 74.34 74.55 75.11 75.25 75.48 75.69 76.34 76.62 77.02 77.79 77.84 78.57 79.06 79.94 80.16 80.42 80.74 81.12 81.28 82.20 82.74 82.94 83.95 84.27 84.59 84.73 84.91 85.60 85.87 86.29 86.60 86.74 87.06 87.43 87.73 87.91 88.08 88.41 89.19 89.35 89.67 90.11 90.24 90.79 90.92 91.14 91.49 91.57 91.75 92.27 92.40 92.84 92.89 93.16 93.25 93.66 93.79 94.19 94.50 94.56 94.73 94.92 95.32 95.57 95.88 96.12 96.51 96.62 96.78 96.89 97.22 97.69 97.82 98.08 98.35 98.60 98.68 99.15 99.33 99.51 99.61 99.72 99.81 100.14 100.53 100.83 100.86 101.12 101.33 101.51 101.80 102.22 102.50 102.60 102.71 102.95 103.15 103.35 103.62 103.95 104.00 104.31 104.45 104.68 105.00 105.08 105.20 105.32 105.79 105.99 106.11 106.21 106.57 106.61 107.04 107.18 107.27 107.68 108.02 108.11 108.25 108.41 108.46 108.91 109.19 109.27 109.86 109.93 110.18 110.37 110.48 110.68 110.76 110.86 111.24 111.57 111.63 111.72 111.88 112.10 112.40 112.61 112.78 112.85 112.99 113.25 113.50 113.60 113.94 114.27 114.42 114.65 114.77 114.92 115.17 115.34 115.49 115.64 115.83 116.11 116.30 116.51 116.68 116.88 117.18 117.31 117.52 117.71 117.87 118.01 118.36 118.48 118.51 118.82 118.88 119.24 119.29 119.73 120.00 120.10 120.27 120.38 120.65 120.89 121.06 121.19 121.49 121.60 121.72 122.10 122.17 122.18 122.43 122.53 122.81 123.00 123.16 123.35 123.41 123.71 123.73 124.01 124.02 124.14 124.33 124.44 124.62 124.71 124.90 125.03 125.32 125.45 125.68 125.91 125.98 126.13 126.27 126.34 126.62 126.68 126.87 126.92 127.10 127.42 127.48 127.65 127.75 127.87 127.93 128.26 128.39 128.61 128.78 128.90 129.01 129.23 129.29 129.45 129.64 129.65 129.89 130.03 130.14 130.29 130.47 130.96 131.03 131.06 131.19 131.29 131.43 131.44 131.57 131.75 131.94 132.15 132.17 132.27 132.43 132.63 132.66 132.82 132.94 133.15 133.30 133.43 133.64 133.93 133.96 134.08 134.15 134.36 134.43 134.61 134.90 135.08 135.21 135.22 135.32 135.48 135.66 135.72 136.04 136.15 136.30 136.39 136.46 136.68 136.76 136.96 137.00 137.14 137.38 137.50 137.57 137.78 137.93 138.06 138.06 138.30 138.40 138.47 138.56 138.82 138.85 138.98 139.15 139.26 139.36 139.39 139.72 139.78 139.92 140.13 140.26 140.28 140.40 140.55 140.73 141.05 141.08 141.13 141.33 141.38 141.53 141.65 141.69 141.79 141.96 142.17 142.39 142.57 142.70 142.83 142.87 142.96 143.24 143.35 143.41 143.46 143.60 143.73 143.89 143.98 144.10 144.35 144.42 144.56 144.61 144.69 144.95 145.33 145.41 145.48 145.60 145.64 145.74 145.90 145.97 146.11 146.15 146.41 146.54 146.67 146.78 146.83 147.05 147.13 147.29 147.34 147.52 147.57 147.73 147.87 148.04 148.09 148.24 148.34 148.47 148.65 148.72 148.86 148.99 149.13 149.34 149.43 149.59 149.71 149.73 149.84 149.93 150.19 150.45 150.59 150.68 150.73 150.91 151.01 151.23 151.27 151.39 151.59 151.74 151.87 152.01 152.19 152.32 152.48 152.55 152.58 152.79 152.97 153.10 153.23 153.23 153.36 153.56 153.63 153.81 153.97 154.04 154.21 154.28 154.40 154.57 154.58 154.67 154.85 155.01 155.15 155.19 155.37 155.40 155.48 155.57 155.72 155.79 156.02 156.17 156.28 156.35 156.54 156.74 156.78 156.85 156.99 157.18 157.26 157.38 157.53 157.67 157.72 157.88 158.11 158.26 158.28 158.37 158.43 158.58 158.79 158.79 158.94 159.06 159.17 159.25 159.47 159.50 159.67 159.74 159.87 159.99 160.16 160.31 160.39 160.45 160.62 160.63 160.79 161.07 161.11 161.25 161.32 161.36 161.52 161.65 161.75 162.00 162.01 162.13 162.20 162.39 162.51 162.56 162.79 162.84 162.94 163.06 163.35 163.46 163.53 163.74 163.80 163.90 163.96 164.15 164.36 164.48 164.60 164.79 164.81 164.93 165.08 165.14 165.29 165.41 165.48 165.57 165.63 165.92 166.03 166.28 166.31 166.49 166.54 166.68 166.88 166.89 167.00 167.08 167.30 167.33 167.54 167.74 167.80 167.95 168.02 168.10 168.18 168.40 168.48 168.65 168.74 168.83 168.95 169.01 169.20 169.24 169.43 169.60 169.71 169.86 170.02 170.05 170.19 170.33 170.37 170.49 170.65 170.72 170.85 171.10 171.18 171.24 171.28 171.42 171.58 171.64 171.88 171.93 171.97 172.12 172.35 172.43 172.62 172.77 172.86 172.98 173.15 173.24 173.33 173.42 173.50 173.72 173.73 173.91 174.01 174.11 174.27 174.41 174.53 174.61 174.76 174.91 175.07 175.12 175.24 175.32 175.41 175.49 175.74 175.83 175.87 176.09 176.25 176.30 176.46 176.58 176.78 176.84 176.97 177.10 177.31 177.33 177.52 177.59 177.66 177.83 177.94 178.21 178.22 178.46 178.54 178.59 178.74 178.93 179.00 179.06 179.16 179.30 179.39 179.58 179.59 179.69 179.93 180.13 180.20 180.28 180.56 180.77 180.79 180.86 180.91 181.06 181.28 181.30 181.53 181.59 181.81 182.02 182.09 182.14 182.21 182.44 182.57 182.72 182.77 182.99 183.15 183.27 183.32 183.44 183.55 183.61 183.75 183.82 184.04 184.29 184.36 184.40 184.50 184.59 184.69 184.89 184.96 185.09 185.40 185.53 185.61 185.76 185.93 185.96 186.05 186.30 186.36 186.50 186.54 186.59 186.68 186.87 186.96 187.14 187.22 187.39 187.68 187.78 187.80 188.05 188.19 188.20 188.38 188.62 188.70 188.86 188.97 189.20 189.29 189.40 189.45 189.48 189.60 189.77 190.00 190.06 190.12 190.51 190.66 190.79 190.89 190.96 191.04 191.16 191.31 191.52 191.54 191.70 191.84 191.95 192.03 192.14 192.39 192.44 192.67 192.69 192.84 192.89 192.99 193.12 193.27 193.42 193.53 193.63 193.79 193.94 194.14 194.26 194.35 194.39 194.83 194.90 195.05 195.15 195.31 195.34 195.48 195.66 195.80 195.87 196.09 196.11 196.34 196.46 196.59 196.70 196.83 196.99 197.04 197.21 197.33 197.43 197.65 197.86 197.87 197.91 198.19 198.27 198.41 198.48 198.50 198.62 198.79 198.95 199.07 199.23 199.42 199.61 199.82 199.92 200.01 200.08 200.09 200.41 200.52 200.59 200.74 200.97 201.04 201.24 201.33 201.40 201.57 201.72 201.84 202.00 202.25 202.32 202.47 202.49 202.61 202.80 202.98 203.15 203.20 203.43 203.55 203.63 203.82 203.93 204.20 204.39 204.49 204.61 204.69 204.80 205.05 205.18 205.39 205.51 205.66 205.81 205.92 205.96 205.98 206.18 206.30 206.39 206.50 206.65 206.74 206.91 207.08 207.34 207.42 207.59 207.64 207.93 207.98 208.09 208.14 208.33 208.46 208.60 208.85 209.01 209.13 209.24 209.28 209.43 209.66 209.88 209.93 210.12 210.24 210.37 210.43 210.68 210.72 211.01 211.18 211.24 211.28 211.53 211.54 211.62 211.76 211.83 212.08 212.19 212.38 212.51 212.77 212.86 212.96 213.32 213.39 213.52 213.55 213.70 213.89 214.03 214.14 214.18 214.34 214.45 214.53 214.60 214.70 215.09 215.42 215.43 215.64 215.66 215.80 215.92 216.05 216.22 216.42 216.52 216.65 216.79 216.96 217.09 217.27 217.43 217.58 217.67 217.76 217.85 218.11 218.20 218.30 218.42 218.58 218.68 219.01 219.19 219.38 219.42 219.59 220.03 220.16 220.34 220.40 220.57 220.75 220.92 221.08 221.36 221.46 221.58 221.81 222.01 222.18 222.29 222.45 222.48 222.66 222.87 223.00 223.20 223.39 223.58 223.82 223.87 224.15 224.27 224.43 224.56 224.71 225.12 225.17 225.54 225.72 225.80 225.94 226.08 226.30 226.52 226.56 226.84 226.99 227.10 227.23 227.36 227.53 227.87 227.98 228.29 228.45 228.70 228.77 228.94 229.36 229.62 229.84 229.86 230.23 230.62 230.81 230.98 231.24 231.44 231.46 231.69 232.08 232.36 232.46 232.88 233.09 233.27 233.51 233.63 233.90 233.97 234.02 234.28 234.57 235.00 235.18 235.55 235.89 236.26 236.52 236.65 236.91 237.14 237.60 238.23 238.44 238.87 239.07 239.71 240.23 240.42 240.57 241.17 241.81 242.25 243.18 243.65 244.00 244.61 245.10 245.76 246.04 246.54 246.80 247.73 248.25 248.66 249.13 250.53 250.59 251.05 251.63 251.80 252.71 253.01 253.56 254.05 254.72 254.77 255.26 255.72 256.11 256.74 257.25 257.49 258.01 258.55 259.03 259.54 259.90 260.55 260.74 261.29 261.59 261.81 262.39 262.54 263.22 263.58 263.77 264.39 264.77 264.81 265.10 265.74 265.92 266.26 266.93 267.37 267.98 268.23 268.41 268.61 269.20 269.71 270.16 270.49 270.88 271.19 271.63 271.82 272.60 272.64 272.77 272.92 273.36 273.67 274.20 274.61 274.79 274.91 275.68 275.80 276.33 276.99 277.38 277.55 277.61 278.10 278.33 278.52 278.97 279.10 279.95 280.11 280.31 280.81 281.13 281.52 282.06 282.22 282.61 282.77 282.89 283.43 283.97 284.30 284.62 285.06 285.52 285.99 286.44 286.85 287.12 287.14 287.40 287.64 288.47 289.04 289.28 289.35 289.88 289.97 290.75 291.01 291.26 291.81 292.12 292.49 292.96 293.21 293.60 294.00 294.53 294.55 294.97 295.10 295.58 296.02 296.14 296.29 296.71 297.14 297.64 298.45 298.70 298.78 299.32 299.57 300.13 300.32 300.51 300.53 300.76 301.30 301.49 301.71 302.19 302.37 302.94 303.05 303.24 303.43 303.84 304.24 304.62 304.67 304.97 305.08 305.57 305.64 305.88 306.26 306.43 306.92 307.31 307.54 308.10 308.22 308.65 308.92 309.00 309.26 309.53 309.69 310.40 310.45 311.01 311.35 311.46 311.48 312.03 312.15 312.44 312.53 312.70 312.91 313.03 313.54 313.63 313.96 314.11 314.44 314.53 315.06 315.23 315.65 315.71 316.19 316.40 316.59 316.87 317.13 317.32 317.66 317.72 318.22 318.33 318.60 318.76 319.34 319.53 319.65 319.82 320.04 320.34 320.80 320.93 321.22 321.62 321.72 321.90 322.20 322.42 322.84 322.93 323.36 323.85 324.05 324.29 324.46 324.69 324.93 325.05 325.10 325.48 325.71 326.08 326.27 326.47 326.68 326.81 327.30 327.60 328.14 328.37 328.63 328.94 329.02 329.17 329.51 329.69 329.89 330.17 330.56 330.58 330.89 331.25 331.58 331.63 332.14 332.22 332.52 332.75 332.97 333.29 333.44 333.66 333.74 334.22 334.60 334.77 335.05 335.18 335.68 335.78 335.96 336.16 336.46 336.75 336.86 336.99 337.38 337.72 337.99 338.52 338.56 338.82 338.93 339.13 339.37 339.76 339.86 340.30 340.57 340.76 340.88 340.98 341.44 341.45 341.94 342.16 342.25 342.30 342.69 342.81 343.05 343.53 343.65 343.84 344.23 344.32 344.63 344.79 345.12 345.54 345.65 345.91 346.18 346.33 346.45 346.66 346.96 347.08 347.25 347.44 347.93 348.03 348.40 348.79 348.90 349.37 349.47 349.61 349.80 350.08 350.24 350.68 350.72 351.01 351.51 351.85 352.19 352.48 352.73 353.14 353.50 353.66 353.88 354.02 354.15 354.41 354.58 354.78 355.03 355.28 355.59 355.65 356.07 356.37 356.61 356.92 357.01 357.28 357.56 357.96 358.12 358.31 358.59 358.90 359.27 359.49 359.74 359.81 360.48 360.56 360.61 360.71 360.97 361.16 361.59 361.91 361.95 362.16 362.40 362.79 363.17 363.30 363.65 363.82 364.09 364.33 364.60 364.68 364.82 365.00 365.47 365.63 366.09 366.53 366.83 366.89 367.09 367.38 367.74 367.88 368.14 368.40 368.48 368.86 368.89 369.04 369.68 369.91 370.07 370.31 370.38 370.70 371.12 371.24 371.66 371.85 372.02 372.39 372.64 372.99 373.21 373.70 373.89 374.21 374.44 374.77 374.88 374.95 375.08 375.55 375.75 375.99 376.25 376.35 376.85 377.02 377.14 377.36 377.51 378.01 378.12 378.25 378.68 378.98 379.20 379.39 379.51 379.95 380.03 380.11 380.68 380.85 380.96 381.25 381.49 381.68 381.85 382.28 382.34 382.59 382.95 383.56 383.67 383.71 384.16 384.24 384.49 384.65 385.06 385.28 385.62 385.87 385.95 385.99 386.42 386.64 386.88 387.16 387.42 387.62 387.79 387.91 388.43 388.58 388.82 389.14 389.44 389.60 389.96 390.15 390.39 390.67 390.95 391.20 391.69 391.73 391.99 392.28 392.38 392.74 392.92 393.26 393.45 393.66 393.80 394.07 394.19 394.50 394.63 395.02 395.11 395.43 395.81 395.95 396.34 396.43 396.62 396.78 396.95 397.30 397.44 397.66 397.87 398.04 398.08 398.41 398.77 398.98 399.26 399.41 399.86 399.92 400.20 400.45 400.75 400.84 401.12 401.41 401.98 402.10 402.34 402.59 402.83 402.85 403.11 403.48 403.61 404.03 404.05 404.23 404.38 404.66 404.79 405.24 405.53 405.60 405.71 406.14 406.35 406.41 406.90 407.29 407.46 407.67 407.77 407.90 408.17 408.27 408.51 408.68 408.80 409.20 409.56 409.75 409.88 409.96 410.38 410.53 410.62 411.09 411.12 411.26 411.84 412.01 412.12 412.25 412.41 412.47 412.75 412.99 413.31 413.77 413.85 414.03 414.06 414.33 414.41 414.56 414.64 415.03 415.27 415.51 415.67 415.98 416.13 416.19 416.48 416.64 416.79 417.16 417.36 417.58 417.86 418.02 418.10 418.41 418.60 418.82 418.83 419.28 419.50 419.67 419.74 420.01 420.20 420.34 420.67 420.86 421.17 421.38 421.47 421.57 421.77 421.83 422.17 422.28 422.30 422.50 422.95 423.15 423.27 423.41 423.71 423.74 423.93 424.07 424.33 424.73 425.02 425.11 425.20 425.55 425.73 425.90 425.97 426.21 426.40 426.81 426.85 427.07 427.33 427.49 427.70 427.83 428.01 428.07 428.22 428.64 428.84 429.09 429.19 429.27 429.49 429.81 430.03 430.20 430.25 430.49 430.75 430.99 431.13 431.49 431.63 431.86 431.97 432.03 432.20 432.52 432.58 432.71 432.96 433.20 433.27 433.52 433.61 433.84 434.09 434.29 434.37 434.60 434.84 435.13 435.25 435.52 435.77 435.92 436.08 436.24 436.38 436.70 436.80 437.26 437.30 437.44 437.54 437.67 437.95 438.02 438.31 438.43 438.57 438.67 438.89 439.00 439.25 439.42 439.61 439.77 439.96 440.04 440.31 440.53 440.77 441.05 441.15 441.36 441.48 441.64 441.73 441.78 442.03 442.31 442.43 442.50 442.78 442.85 443.16 443.32 443.50 443.65 443.96 444.08 444.38 444.56 444.72 444.94 445.05 445.12 445.33 445.38 445.72 445.86 445.98 446.06 446.41 446.53 446.90 446.98 447.20 447.41 447.62 447.75 447.80 448.08 448.31 448.47 448.59 448.71 448.98 449.09 449.35 449.64 449.81 449.88 450.02 450.20 450.31 450.61 450.70 450.95 451.08 451.17 451.24 451.46 451.98 452.05 452.13 452.22 452.50 452.69 452.87 453.07 453.16 453.19 453.47 453.55 453.77 454.11 454.24 454.36 454.57 454.77 454.81 455.08 455.19 455.32 455.55 455.71 455.87 456.07 456.18 456.21 456.49 456.56 456.82 456.91 457.19 457.41 457.47 457.55 457.66 457.89 458.16 458.23 458.43 458.52 458.65 458.89 458.98 459.11 459.24 459.49 459.53 459.80 459.90 460.19 460.23 460.42 460.58 460.72 461.00 461.09 461.35 461.41 461.52 461.57 461.71 462.00 462.16 462.25 462.50 462.57 462.69 462.85 463.01 463.36 463.49 463.92 463.97 464.12 464.22 464.33 464.58 464.72 464.81 464.86 465.03 465.22 465.39 465.49 465.80 466.13 466.18 466.35 466.58 466.72 467.06 467.09 467.22 467.42 467.48 467.70 467.84 468.05 468.11 468.33 468.56 468.70 468.73 469.01 469.25 469.31 469.46 469.75 469.98 470.10 470.22 470.37 470.59 470.70 470.84 470.89 471.10 471.16 471.35 471.51 471.59 471.70 471.79 472.17 472.25 472.50 472.53 472.76 472.98 473.03 473.22 473.27 473.37 473.52 473.55 473.68 473.90 473.99 474.26 474.32 474.41 474.68 474.91 474.93 475.05 475.08 475.25 475.55 475.65 475.81 475.94 476.00 476.29 476.35 476.60 476.78 476.93 476.98 477.19 477.43 477.51 477.66 477.77 477.78 477.87 478.00 478.25 478.34 478.62 478.76 478.83 478.91 478.97 479.04 479.17 479.50 479.55 479.65 479.92 480.04 480.17 480.37 480.51 480.56 480.71 480.81 480.98 481.02 481.16 481.39 481.46 481.61 481.69 481.84 481.95 482.02 482.26 482.28 482.34 482.50 482.70 482.75 482.89 483.03 483.14 483.24 483.33 483.56 483.66 483.73 483.86 483.96 484.05 484.21 484.33 484.54 484.59 484.88 484.93 484.95 485.14 485.32 485.49 485.65 485.72 485.83 485.94 486.01 486.20 486.36 486.59 486.64 486.73 486.90 486.96 487.13 487.21 487.30 487.40 487.56 487.59 487.74 487.84 487.88 488.03 488.11 488.21 488.27 488.48 488.52 488.60 488.84 489.02 489.09 489.24 489.32 489.47 489.54 489.68 489.73 489.78 489.97 490.27 490.35 490.41 490.45 490.51 490.73 490.99 491.03 491.08 491.25 491.29 491.41 491.49 491.66 491.86 491.90 492.04 492.08 492.22 492.27 492.38 492.45 492.58 492.78 492.87 492.95 493.10 493.21 493.26 493.31 493.40 493.62 493.76 493.83 493.89 493.93 494.00 494.13 494.21 494.35 494.52 494.62 494.71 494.79 494.93 495.11 495.12 495.20 495.40 495.47 495.53 495.55 495.66 495.83 496.03 496.08 496.15 496.24 496.38 496.51 496.54 496.65 496.71 496.85 496.96 496.98 497.24 497.27 497.35 497.41 497.58 497.66 497.87 497.97 498.02 498.05 498.24 498.31 498.41 498.50 498.54 498.62 498.79 498.85 498.98 499.10 499.18 499.26 499.40 499.43 499.48 499.58 499.77 499.86 499.98 500.06 500.15 500.23 500.30 500.43 500.55 500.65 500.77 500.86 501.10 501.14 501.22 501.37 501.44 501.50 501.54 501.69 501.83 501.99 502.10 502.20 502.30 502.35 502.44 502.54 502.63 502.71 502.78 502.84 502.92 503.12 503.24 503.35 503.38 503.54 503.59 503.80 503.85 503.97 504.11 504.17 504.22 504.38 504.53 504.55 504.62 504.79 504.83 504.89 505.03 505.15 505.32 505.36 505.40 505.42 505.46 505.47 505.66 505.77 505.88 505.97 506.04 506.10 506.22 506.26 506.38 506.55 506.68 506.76 506.82 506.95 506.99 507.06 507.21 507.34 507.43 507.46 507.57 507.63 507.75 507.86 507.92 507.98 508.01 508.11 508.17 508.34 508.36 508.42 508.53 508.66 508.79 508.88 509.02 509.06 509.15 509.22 509.34 509.41 509.57 509.65 509.72 509.79 509.87 509.99 510.06 510.11 510.26 510.36 510.39 510.43 510.55 510.70 510.81 510.97 510.98 511.09 511.12 511.24 511.30 511.44 511.49 511.59 511.65 511.78 511.83 511.85 512.06 512.17 512.20 512.31 512.37 512.50 512.53 512.61 512.68 512.78 512.85 512.93 512.99 513.09 513.15 513.25 513.31 513.40 513.47 513.55 513.61 513.71 513.87 513.95 514.05 514.10 514.19 514.32 514.42 514.49 514.63 514.73 514.84 514.87 514.95 515.02 515.05 515.10 515.20 515.32 515.37 515.41 515.54 515.61 515.72 515.77 515.85 515.89 516.02 516.10 516.25 516.30 516.39 516.50 516.55 516.70 516.74 516.81 516.84 516.96 516.97 517.06 517.16 517.20 517.34 517.46 517.53 517.57 517.61 517.77 517.80 517.86 517.89 517.97 518.04 518.16 518.19 518.33 518.41 518.46 518.49 518.63 518.67 518.69 518.81 518.88 519.05 519.10 519.18 519.35 519.48 519.53 519.57 519.62 519.69 519.76 519.87 519.92 520.01 520.11 520.21 520.32 520.40 520.52 520.53 520.59 520.68 520.71 520.83 520.92 520.99 521.12 521.29 521.32 521.41 521.47 521.52 521.58 521.76 521.82 521.92 521.92 521.96 522.14 522.15 522.21 522.30 522.38 522.42 522.51 522.56 522.64 522.65 522.74 522.84 522.93 523.04 523.13 523.21 523.37 523.41 523.54 523.57 523.64 523.74 523.90 523.93 523.96 524.09 524.16 524.17 524.27 524.35 524.46 524.48 524.67 524.74 524.80 524.84 524.97 525.05 525.12 525.19 525.20 525.28 525.33 525.40 525.52 525.64 525.69 525.76 525.83 525.94 526.05 526.09 526.23 526.28 526.37 526.45 526.53 526.60 526.63 526.76 526.80 526.89 527.04 527.10 527.17 527.21 527.31 527.34 527.45 527.47 527.59 527.65 527.69 527.79 527.91 528.00 528.07 528.13 528.17 528.18 528.24 528.39 528.54 528.62 528.71 528.75 528.81 528.88 528.99 529.01 529.17 529.18 529.29 529.40 529.50 529.60 529.65 529.75 529.85 529.91 529.92 529.97 530.09 530.21 530.34 530.39 530.50 530.55 530.61 530.67 530.85 530.91 530.98 531.04 531.13 531.22 531.26 531.34 531.40 531.44 531.61 531.68 531.74 531.82 531.97 532.03 532.05 532.17 532.22 532.35 532.38 532.46 532.49 532.57 532.61 532.73 532.83 532.90 532.97 533.12 533.15 533.19 533.33 533.36 533.44 533.56 533.73 533.76 533.85 533.92 534.09 534.12 534.20 534.27 534.36 534.40 534.46 534.58 534.62 534.68 534.90 534.98 535.05 535.06 535.20 535.23 535.39 535.44 535.56 535.64 535.68 535.75 535.83 535.96 536.08 536.16 536.25 536.32 536.38 536.42 536.48 536.64 536.73 536.84 536.92 537.02 537.14 537.17 537.25 537.36 537.36 537.48 537.53 537.64 537.74 537.87 537.93 538.00 538.08 538.14 538.28 538.43 538.49 538.60 538.72 538.77 538.86 538.94 539.00 539.12 539.18 539.31 539.36 539.42 539.44 539.52 539.61 539.78 539.87 540.02 540.13 540.18 540.33 540.35 540.40 540.48 540.52 540.65 540.75 540.91 540.99 541.06 541.13 541.32 541.34 541.36 541.59 541.65 541.77 541.83 541.94 541.99 542.06 542.15 542.20 542.41 542.44 542.60 542.67 542.86 542.96 543.05 543.07 543.19 543.29 543.39 543.51 543.60 543.66 543.80 543.90 543.95 544.11 544.24 544.30 544.46 544.48 544.62 544.68 544.75 544.87 544.98 545.09 545.23 545.29 545.50 545.51 545.61 545.67 545.73 545.78 545.86 545.92 546.00 546.20 546.28 546.33 546.38 546.60 546.65 546.78 546.83 547.12 547.17 547.36 547.40 547.53 547.59 547.62 547.75 547.82 547.91 548.07 548.14 548.27 548.36 548.42 548.56 548.65 548.74 548.79 548.89 548.96 549.19 549.25 549.43 549.50 549.61 549.71 549.81 549.89 549.97 550.10 550.25 550.29 550.36 550.56 550.60 550.76 550.85 550.94 550.98 551.08 551.20 551.30 551.38 551.61 551.68 551.95 552.06 552.18 552.36 552.39 552.49 552.56 552.69 552.73 552.90 553.02 553.16 553.48 553.53 553.59 553.68 553.87 553.93 554.09 554.25 554.30 554.31 554.54 554.66 554.75 554.85 555.12 555.22 555.41 555.50 555.61 555.77 555.89 555.92 556.02 556.27 556.38 556.53 556.63 556.67 556.84 557.07 557.20 557.34 557.48 557.59 557.69 557.82 557.92 558.09 558.22 558.32 558.38 558.51 558.73 558.79 559.00 559.04 559.40 559.69 559.78 559.86 559.92 560.55 560.85 561.12 561.32 561.52 561.79 561.80 561.88 562.28 562.71 562.75 563.02 563.24 563.35 563.50 563.85 564.00 564.24 564.36 564.75 564.90 565.04 565.26 565.65 565.74 565.92 566.01 566.22 566.36 566.64 566.93 567.27 567.46 567.64 567.97 568.08 569.36 569.47 569.71 570.19 570.53 571.09 571.56 571.62 572.00 572.14 573.11 573.22 573.54 573.99 574.55 574.83 575.10 575.24 577.18 577.33 577.92 578.17 578.35 578.86 579.20 579.54 580.03 580.77 581.31 581.53 581.68 581.93 582.81 583.10 583.21 583.63 584.40 586.40 586.57 586.98 587.50 588.15 588.67 589.81 591.53 591.57 592.27 593.55 593.67 593.94 594.69 595.32 596.12 596.79 597.25 597.68 598.28 598.90 599.97 603.88 606.73 615.94 619.73 621.64 621.75 622.62 625.60 630.49 630.94 Thermal conductivity: Lorentzian broadening factor = 1.051921 cm-1 = 0.130422 meV Frequency cutoff for AF term = 61.582515 cm-1 = 7.635300 meV Transverse speed of sound = 3615.000000 m/s Longitudinal speed of sound = 3615.000000 m/s Estimated B for propagation = 77.787164 s/km**2 = 2.760000 10**14 rads**2/s -------------------------------------------------------------------------------- Mode : Frequency Mode diffusivity Thermal conductivity : (cm-1) (cm**2/s) (W/m.K) -------------------------------------------------------------------------------- 31 61.7823 0.0259313938 0.0016787781 32 62.1944 0.0421650326 0.0027294643 33 62.5803 0.0366752218 0.0023738742 34 62.8344 0.0431239949 0.0027911131 35 63.4075 0.0417058173 0.0026989507 36 63.7020 0.0281092839 0.0018189342 37 63.9186 0.0284732440 0.0018423884 38 64.3584 0.0245784584 0.0015902009 39 64.7521 0.0332451852 0.0021507199 40 64.8430 0.0245542387 0.0015884435 41 65.6273 0.0205052752 0.0013262514 42 65.9393 0.0206571346 0.0013359685 43 66.3074 0.0286510986 0.0018527933 44 67.3768 0.0162524202 0.0010507150 45 67.5198 0.0200863134 0.0012985273 46 69.0787 0.0073812708 0.0004769854 47 69.7187 0.0066551920 0.0004299923 48 70.6782 0.0075388497 0.0004869600 49 70.8314 0.0106987084 0.0006910374 50 71.9904 0.0107282980 0.0006927292 51 73.0091 0.0080822764 0.0005217274 52 73.4047 0.0067807774 0.0004376645 53 73.4721 0.0124677191 0.0008047122 54 74.3439 0.0180143415 0.0011624250 55 74.5539 0.0207675503 0.0013400032 56 75.1134 0.0318826406 0.0020568626 57 75.2504 0.0313994864 0.0020256128 58 75.4763 0.0226239509 0.0014593991 59 75.6913 0.0127315052 0.0008212178 60 76.3419 0.0088856316 0.0005730398 61 76.6170 0.0115730672 0.0007462941 62 77.0157 0.0147518424 0.0009511673 63 77.7879 0.0226361019 0.0014591938 64 77.8428 0.0166078554 0.0010705768 65 78.5716 0.0208965026 0.0013467382 66 79.0553 0.0169624694 0.0010930382 67 79.9369 0.0123446033 0.0007952561 68 80.1569 0.0131957943 0.0008500337 69 80.4199 0.0115387320 0.0007432307 70 80.7376 0.0107276990 0.0006909229 71 81.1189 0.0079359703 0.0005110599 72 81.2770 0.0096996006 0.0006246034 73 82.2031 0.0100647777 0.0006479313 74 82.7427 0.0092867556 0.0005977435 75 82.9408 0.0102369771 0.0006588633 76 83.9453 0.0095072662 0.0006117023 77 84.2674 0.0106669087 0.0006862432 78 84.5882 0.0123386067 0.0007937077 79 84.7274 0.0069002786 0.0004438554 80 84.9064 0.0150682377 0.0009691973 81 85.6007 0.0118845908 0.0007642504 82 85.8680 0.0125540401 0.0008072293 83 86.2916 0.0104620294 0.0006726185 84 86.5969 0.0095485082 0.0006138250 85 86.7361 0.0167921598 0.0010794327 86 87.0571 0.0151468269 0.0009735637 87 87.4304 0.0186862064 0.0012009081 88 87.7281 0.0130002610 0.0008354057 89 87.9134 0.0152684735 0.0009811016 90 88.0806 0.0175339822 0.0011266123 91 88.4112 0.0137654556 0.0008843743 92 89.1861 0.0103929957 0.0006675319 93 89.3451 0.0136678375 0.0008778242 94 89.6671 0.0184454174 0.0011845363 95 90.1075 0.0129509336 0.0008315632 96 90.2392 0.0098226455 0.0006306711 97 90.7944 0.0244616149 0.0015702767 98 90.9209 0.0251522022 0.0016145371 99 91.1366 0.0161250124 0.0010349979 100 91.4903 0.0176567014 0.0011331708 101 91.5701 0.0209504072 0.0013445165 102 91.7543 0.0104373278 0.0006697843 103 92.2714 0.0174513285 0.0011196833 104 92.4030 0.0104748615 0.0006720396 105 92.8362 0.0145199810 0.0009314210 106 92.8893 0.0172866454 0.0011088748 107 93.1637 0.0104125582 0.0006678622 108 93.2456 0.0113205108 0.0007260772 109 93.6627 0.0218374761 0.0014004078 110 93.7887 0.0123871986 0.0007943384 111 94.1942 0.0187932301 0.0012049546 112 94.4959 0.0105204532 0.0006744604 113 94.5643 0.0207590656 0.0013308193 114 94.7281 0.0131243208 0.0008413223 115 94.9244 0.0107165417 0.0006869250 116 95.3248 0.0128082764 0.0008208847 117 95.5725 0.0131524195 0.0008428648 118 95.8765 0.0125367204 0.0008033188 119 96.1184 0.0097171317 0.0006225920 120 96.5074 0.0067212329 0.0004305784 121 96.6197 0.0093422586 0.0005984629 122 96.7766 0.0103324051 0.0006618530 123 96.8883 0.0126122316 0.0008078563 124 97.2225 0.0154453167 0.0009892025 125 97.6867 0.0084423170 0.0005405987 126 97.8168 0.0095525685 0.0006116633 127 98.0756 0.0087537977 0.0005604627 128 98.3479 0.0116223201 0.0007440441 129 98.5991 0.0137891174 0.0008826759 130 98.6798 0.0120079701 0.0007686369 131 99.1488 0.0133242075 0.0008527388 132 99.3303 0.0154130587 0.0009863558 133 99.5096 0.0087264443 0.0005584092 134 99.6084 0.0113438392 0.0007258702 135 99.7159 0.0143200425 0.0009162742 136 99.8094 0.0113323290 0.0007250782 137 100.1356 0.0106009417 0.0006781972 138 100.5326 0.0107385337 0.0006868952 139 100.8345 0.0084824844 0.0005425230 140 100.8621 0.0109593193 0.0007009291 141 101.1232 0.0106252224 0.0006794927 142 101.3325 0.0064004490 0.0004092815 143 101.5053 0.0086335785 0.0005520436 144 101.7974 0.0109478993 0.0006999453 145 102.2155 0.0074445922 0.0004758866 146 102.4958 0.0098208512 0.0006277174 147 102.6006 0.0101797747 0.0006506319 148 102.7092 0.0144439382 0.0009231331 149 102.9529 0.0096686115 0.0006178759 150 103.1524 0.0123389819 0.0007884649 151 103.3466 0.0087047244 0.0005561921 152 103.6162 0.0079095191 0.0005053283 153 103.9526 0.0113723511 0.0007264671 154 103.9997 0.0094600144 0.0006042955 155 104.3062 0.0102360688 0.0006537893 156 104.4468 0.0088327116 0.0005641237 157 104.6760 0.0073270496 0.0004679179 158 104.9960 0.0122524623 0.0007823630 159 105.0800 0.0136344715 0.0008705799 160 105.2008 0.0095134194 0.0006074156 161 105.3214 0.0105713399 0.0006749293 162 105.7917 0.0095000805 0.0006064196 163 105.9935 0.0104136769 0.0006646830 164 106.1113 0.0063640451 0.0004061842 165 106.2065 0.0070759920 0.0004516067 166 106.5662 0.0081452155 0.0005197712 167 106.6074 0.0069564083 0.0004439023 168 107.0413 0.0097610516 0.0006227620 169 107.1844 0.0085146311 0.0005432077 170 107.2683 0.0074238106 0.0004736004 171 107.6831 0.0111212950 0.0007093599 172 108.0210 0.0063861031 0.0004072741 173 108.1083 0.0103473900 0.0006598816 174 108.2465 0.0070772308 0.0004513088 175 108.4100 0.0084005977 0.0005356625 176 108.4610 0.0087830624 0.0005600385 177 108.9146 0.0112484106 0.0007171027 178 109.1941 0.0142393899 0.0009076765 179 109.2654 0.0075124875 0.0004788622 180 109.8614 0.0089662991 0.0005713889 181 109.9307 0.0090958717 0.0005796292 182 110.1837 0.0075901187 0.0004836246 183 110.3710 0.0096660908 0.0006158521 184 110.4796 0.0098322490 0.0006264098 185 110.6817 0.0084838865 0.0005404599 186 110.7619 0.0083686555 0.0005331012 187 110.8631 0.0094699108 0.0006032277 188 111.2407 0.0081222369 0.0005172989 189 111.5745 0.0078599898 0.0005005255 190 111.6311 0.0084709866 0.0005394209 191 111.7172 0.0098949822 0.0006300759 192 111.8794 0.0103726088 0.0006604437 193 112.0985 0.0111356528 0.0007089618 194 112.3977 0.0108909159 0.0006932916 195 112.6073 0.0087883284 0.0005593952 196 112.7751 0.0071479711 0.0004549503 197 112.8521 0.0074281677 0.0004727684 198 112.9875 0.0073067416 0.0004650131 199 113.2540 0.0082092100 0.0005223875 200 113.4987 0.0064100070 0.0004078533 201 113.6014 0.0059067888 0.0003758180 202 113.9440 0.0064380018 0.0004095554 203 114.2693 0.0064090439 0.0004076555 204 114.4152 0.0081293251 0.0005170433 205 114.6480 0.0066840139 0.0004250751 206 114.7672 0.0075339854 0.0004791047 207 114.9206 0.0082035458 0.0005216486 208 115.1727 0.0087474265 0.0005561715 209 115.3437 0.0071176886 0.0004525168 210 115.4873 0.0068730839 0.0004369381 211 115.6375 0.0047039748 0.0002990230 212 115.8333 0.0068698814 0.0004366679 213 116.1078 0.0055173602 0.0003506555 214 116.2961 0.0051827867 0.0003293642 215 116.5144 0.0067600766 0.0004295588 216 116.6840 0.0067262703 0.0004273784 217 116.8806 0.0064117613 0.0004073592 218 117.1784 0.0079346554 0.0005040464 219 117.3086 0.0056575301 0.0003593719 220 117.5184 0.0072179841 0.0004584504 221 117.7097 0.0051349616 0.0003261192 222 117.8679 0.0064157992 0.0004074356 223 118.0110 0.0052320991 0.0003322433 224 118.3560 0.0073299108 0.0004653840 225 118.4825 0.0069463027 0.0004410031 226 118.5086 0.0069503759 0.0004412566 227 118.8189 0.0056588905 0.0003592139 228 118.8805 0.0072736577 0.0004617029 229 119.2390 0.0049021198 0.0003111165 230 119.2899 0.0056202716 0.0003566862 231 119.7283 0.0050275072 0.0003190032 232 120.0014 0.0061351038 0.0003892333 233 120.0968 0.0059200796 0.0003755750 234 120.2703 0.0074676198 0.0004737146 235 120.3765 0.0082684421 0.0005244899 236 120.6490 0.0056038689 0.0003554242 237 120.8934 0.0065863601 0.0004176915 238 121.0557 0.0070707000 0.0004483737 239 121.1939 0.0061511790 0.0003900393 240 121.4942 0.0063019869 0.0003995463 241 121.6003 0.0069411987 0.0004400508 242 121.7196 0.0085695341 0.0005432522 243 122.0952 0.0083716564 0.0005306154 244 122.1677 0.0075456690 0.0004782462 245 122.1768 0.0081275482 0.0005151237 246 122.4327 0.0060259512 0.0003818790 247 122.5327 0.0077821456 0.0004931502 248 122.8135 0.0076213662 0.0004828983 249 123.0026 0.0078593333 0.0004979321 250 123.1586 0.0084385964 0.0005345925 251 123.3506 0.0082600142 0.0005232319 252 123.4110 0.0088550522 0.0005609088 253 123.7105 0.0077319873 0.0004897010 254 123.7335 0.0084952152 0.0005380338 255 124.0083 0.0100208417 0.0006345750 256 124.0192 0.0095442929 0.0006043942 257 124.1395 0.0053487444 0.0003386910 258 124.3326 0.0080753072 0.0005112946 259 124.4421 0.0063614015 0.0004027564 260 124.6163 0.0089879317 0.0005690016 261 124.7101 0.0072944800 0.0004617732 262 124.8992 0.0079818611 0.0005052420 263 125.0348 0.0091274297 0.0005777178 264 125.3222 0.0105189666 0.0006657034 265 125.4517 0.0092982807 0.0005884146 266 125.6758 0.0068243689 0.0004318140 267 125.9081 0.0070583805 0.0004465715 268 125.9800 0.0087312450 0.0005523916 269 126.1268 0.0072393494 0.0004579730 270 126.2687 0.0085622565 0.0005416252 271 126.3354 0.0100684032 0.0006368796 272 126.6188 0.0062025957 0.0003922933 273 126.6805 0.0078206636 0.0004946159 274 126.8680 0.0091529369 0.0005788228 275 126.9151 0.0077430091 0.0004896492 276 127.0969 0.0084232871 0.0005326215 277 127.4166 0.0100987732 0.0006384669 278 127.4836 0.0094914575 0.0006000515 279 127.6461 0.0084797493 0.0005360488 280 127.7461 0.0077598028 0.0004905134 281 127.8693 0.0083612080 0.0005284978 282 127.9264 0.0072798476 0.0004601340 283 128.2558 0.0081495812 0.0005150241 284 128.3916 0.0065616486 0.0004146449 285 128.6067 0.0104059840 0.0006575077 286 128.7753 0.0092250024 0.0005828385 287 128.8980 0.0131044109 0.0008278909 288 129.0121 0.0082321283 0.0005200480 289 129.2315 0.0073888881 0.0004667276 290 129.2897 0.0097915841 0.0006184790 291 129.4462 0.0081772644 0.0005164717 292 129.6393 0.0106729850 0.0006740358 293 129.6518 0.0118167944 0.0007462667 294 129.8886 0.0097525999 0.0006158345 295 130.0295 0.0128139474 0.0008090889 296 130.1429 0.0091781921 0.0005794901 297 130.2897 0.0110280760 0.0006962369 298 130.4720 0.0102997085 0.0006501939 299 130.9581 0.0080510586 0.0005081195 300 131.0292 0.0058462625 0.0003689570 301 131.0590 0.0097453041 0.0006150160 302 131.1912 0.0081433070 0.0005138817 303 131.2890 0.0091530421 0.0005775726 304 131.4280 0.0073403099 0.0004631539 305 131.4434 0.0094855670 0.0005985092 306 131.5694 0.0112155638 0.0007076219 307 131.7463 0.0088857580 0.0005605781 308 131.9422 0.0110638898 0.0006979218 309 132.1508 0.0115775920 0.0007302500 310 132.1729 0.0074908903 0.0004724784 311 132.2738 0.0111361979 0.0007023659 312 132.4313 0.0141853436 0.0008946060 313 132.6295 0.0081623333 0.0005147103 314 132.6558 0.0097274060 0.0006133944 315 132.8167 0.0082067022 0.0005174592 316 132.9379 0.0095716405 0.0006034860 317 133.1542 0.0080781867 0.0005092689 318 133.3015 0.0078907638 0.0004974161 319 133.4317 0.0151299205 0.0009536932 320 133.6355 0.0081673773 0.0005147658 321 133.9268 0.0097697276 0.0006156658 322 133.9552 0.0103302348 0.0006509783 323 134.0808 0.0077332849 0.0004872956 324 134.1488 0.0078496375 0.0004946101 325 134.3566 0.0083422351 0.0005255932 326 134.4317 0.0100682674 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840 199.9207 0.0049175400 0.0002972149 841 200.0124 0.0046226574 0.0002793729 842 200.0793 0.0051112048 0.0003088829 843 200.0868 0.0054597497 0.0003299445 844 200.4120 0.0053051793 0.0003205246 845 200.5228 0.0045539631 0.0002751151 846 200.5882 0.0056386017 0.0003406237 847 200.7364 0.0050459464 0.0003047876 848 200.9707 0.0041501932 0.0002506374 849 201.0374 0.0057007460 0.0003442605 850 201.2382 0.0065958582 0.0003982544 851 201.3290 0.0056464433 0.0003409057 852 201.3961 0.0054517890 0.0003291366 853 201.5741 0.0064206089 0.0003875740 854 201.7195 0.0062414872 0.0003767198 855 201.8397 0.0057832850 0.0003490319 856 201.9993 0.0077070360 0.0004650773 857 202.2518 0.0061207081 0.0003692799 858 202.3196 0.0066799059 0.0004029971 859 202.4721 0.0057056957 0.0003441831 860 202.4923 0.0064383341 0.0003883719 861 202.6052 0.0054245478 0.0003271902 862 202.8042 0.0057689711 0.0003479117 863 202.9793 0.0056549831 0.0003409916 864 203.1456 0.0054879214 0.0003308758 865 203.2008 0.0046111307 0.0002780008 866 203.4252 0.0044227985 0.0002666005 867 203.5453 0.0055878108 0.0003367949 868 203.6295 0.0057311929 0.0003454147 869 203.8214 0.0057272489 0.0003451260 870 203.9310 0.0078031683 0.0004701820 871 204.1978 0.0066378979 0.0003998862 872 204.3877 0.0053858514 0.0003244118 873 204.4918 0.0067701518 0.0004077611 874 204.6148 0.0077676638 0.0004677961 875 204.6945 0.0072855416 0.0004387340 876 204.8031 0.0049444961 0.0002977316 877 205.0534 0.0064295062 0.0003870762 878 205.1767 0.0067560410 0.0004066958 879 205.3948 0.0071434350 0.0004299433 880 205.5117 0.0067822660 0.0004081686 881 205.6647 0.0119693854 0.0007202530 882 205.8137 0.0068003422 0.0004091605 883 205.9186 0.0078054652 0.0004695982 884 205.9566 0.0079011139 0.0004753386 885 205.9815 0.0063990626 0.0003849663 886 206.1836 0.0076460708 0.0004599138 887 206.2972 0.0071054815 0.0004273594 888 206.3876 0.0083725830 0.0005035338 889 206.5042 0.0069952102 0.0004206593 890 206.6489 0.0081746832 0.0004915319 891 206.7410 0.0073561499 0.0004422829 892 206.9129 0.0100054900 0.0006014918 893 207.0773 0.0083869896 0.0005041290 894 207.3407 0.0055326310 0.0003324895 895 207.4234 0.0081873618 0.0004919966 896 207.5885 0.0066912870 0.0004020422 897 207.6377 0.0094545151 0.0005680473 898 207.9290 0.0071026839 0.0004266469 899 207.9805 0.0109595491 0.0006582961 900 208.0876 0.0085427546 0.0005130858 901 208.1388 0.0053963740 0.0003240982 902 208.3301 0.0071849521 0.0004314528 903 208.4618 0.0058626951 0.0003520155 904 208.6005 0.0065265572 0.0003918332 905 208.8527 0.0066790017 0.0004009058 906 209.0062 0.0074702488 0.0004483461 907 209.1336 0.0076251984 0.0004575998 908 209.2435 0.0071332643 0.0004280410 909 209.2768 0.0081818484 0.0004909498 910 209.4270 0.0080078380 0.0004804514 911 209.6579 0.0072363831 0.0004340867 912 209.8770 0.0082150678 0.0004927094 913 209.9272 0.0056246770 0.0003373339 914 210.1241 0.0072709414 0.0004359988 915 210.2354 0.0078938896 0.0004733119 916 210.3734 0.0101046462 0.0006058010 917 210.4293 0.0051591250 0.0003092899 918 210.6806 0.0068812219 0.0004124474 919 210.7243 0.0084374788 0.0005057089 920 211.0068 0.0061608384 0.0003691732 921 211.1788 0.0077560812 0.0004647007 922 211.2389 0.0069952592 0.0004190965 923 211.2787 0.0070234942 0.0004207747 924 211.5319 0.0074556392 0.0004465743 925 211.5417 0.0072292988 0.0004330136 926 211.6234 0.0078704759 0.0004713875 927 211.7614 0.0108303363 0.0006485915 928 211.8338 0.0069732167 0.0004175777 929 212.0769 0.0068847861 0.0004122022 930 212.1902 0.0088659390 0.0005307686 931 212.3787 0.0054767474 0.0003278217 932 212.5135 0.0086769555 0.0005193205 933 212.7743 0.0078766701 0.0004713245 934 212.8567 0.0097799481 0.0005851742 935 212.9629 0.0083389300 0.0004989097 936 213.3250 0.0059169806 0.0003539040 937 213.3889 0.0082351735 0.0004925335 938 213.5159 0.0082694328 0.0004945320 939 213.5516 0.0092330606 0.0005521434 940 213.6977 0.0073306795 0.0004383281 941 213.8871 0.0100910314 0.0006032876 942 214.0306 0.0097245193 0.0005813086 943 214.1391 0.0073881680 0.0004416084 944 214.1846 0.0084849781 0.0005071487 945 214.3407 0.0089188361 0.0005330134 946 214.4526 0.0097268944 0.0005812525 947 214.5262 0.0070899447 0.0004236504 948 214.6033 0.0060169302 0.0003595115 949 214.6952 0.0069156876 0.0004131815 950 215.0891 0.0089018004 0.0005316733 951 215.4224 0.0068810950 0.0004108726 952 215.4279 0.0087707446 0.0005237019 953 215.6433 0.0067900345 0.0004053626 954 215.6619 0.0059532507 0.0003554016 955 215.7960 0.0091273781 0.0005448336 956 215.9161 0.0085349529 0.0005094207 957 216.0500 0.0107133953 0.0006393744 958 216.2159 0.0070912638 0.0004231488 959 216.4185 0.0075561324 0.0004508139 960 216.5176 0.0109558884 0.0006535974 961 216.6465 0.0106530735 0.0006354655 962 216.7936 0.0092185644 0.0005498297 963 216.9570 0.0085471099 0.0005097136 964 217.0884 0.0075121011 0.0004479419 965 217.2671 0.0084512069 0.0005038666 966 217.4281 0.0075331552 0.0004490725 967 217.5776 0.0059294897 0.0003534302 968 217.6676 0.0048719890 0.0002903760 969 217.7560 0.0059924701 0.0003571320 970 217.8492 0.0059224014 0.0003529292 971 218.1097 0.0065234005 0.0003886609 972 218.1986 0.0070115250 0.0004177126 973 218.2995 0.0066523115 0.0003962796 974 218.4195 0.0063854751 0.0003803465 975 218.5805 0.0065598841 0.0003906834 976 218.6769 0.0054760324 0.0003261071 977 219.0148 0.0058804511 0.0003500935 978 219.1900 0.0063241514 0.0003764548 979 219.3768 0.0083011293 0.0004940613 980 219.4174 0.0084851204 0.0005049950 981 219.5887 0.0068171178 0.0004056658 982 220.0338 0.0051723304 0.0003076762 983 220.1647 0.0066817564 0.0003974213 984 220.3450 0.0061803467 0.0003675433 985 220.3983 0.0082228828 0.0004889906 986 220.5711 0.0082146414 0.0004884305 987 220.7546 0.0066350698 0.0003944514 988 220.9204 0.0069169017 0.0004111495 989 221.0799 0.0089400641 0.0005313383 990 221.3582 0.0049594505 0.0002946887 991 221.4553 0.0087168137 0.0005179078 992 221.5768 0.0063575418 0.0003776939 993 221.8124 0.0063522135 0.0003773032 994 222.0114 0.0088064623 0.0005229915 995 222.1750 0.0097368532 0.0005781658 996 222.2922 0.0079794018 0.0004737635 997 222.4450 0.0056530803 0.0003355992 998 222.4835 0.0068059324 0.0004040260 999 222.6574 0.0073471400 0.0004360907 1000 222.8695 0.0072716047 0.0004315305 1001 222.9963 0.0069619992 0.0004131132 1002 223.1990 0.0072958072 0.0004328471 1003 223.3880 0.0069168501 0.0004102992 1004 223.5752 0.0074760095 0.0004433980 1005 223.8208 0.0093174075 0.0005524961 1006 223.8656 0.0061167789 0.0003626941 1007 224.1534 0.0073453373 0.0004354358 1008 224.2702 0.0085685965 0.0005079013 1009 224.4267 0.0080862440 0.0004792467 1010 224.5631 0.0087918062 0.0005210032 1011 224.7066 0.0120765840 0.0007155726 1012 225.1238 0.0085821707 0.0005083390 1013 225.1718 0.0074964093 0.0004440092 1014 225.5448 0.0065741465 0.0003892609 1015 225.7191 0.0084685965 0.0005013587 1016 225.8006 0.0075597165 0.0004475201 1017 225.9356 0.0092296328 0.0005463133 1018 226.0797 0.0064886341 0.0003840232 1019 226.2989 0.0070952001 0.0004198438 1020 226.5167 0.0060405903 0.0003573732 1021 226.5589 0.0092123673 0.0005450022 1022 226.8401 0.0090022995 0.0005324470 1023 226.9852 0.0108074576 0.0006391351 1024 227.1039 0.0063552496 0.0003758008 1025 227.2332 0.0103431614 0.0006115479 1026 227.3589 0.0082734338 0.0004891210 1027 227.5338 0.0114574556 0.0006772574 1028 227.8722 0.0105766278 0.0006250100 1029 227.9822 0.0125833215 0.0007435225 1030 228.2871 0.0113093772 0.0006680731 1031 228.4514 0.0081169563 0.0004794212 1032 228.6965 0.0096160616 0.0005678450 1033 228.7654 0.0150048124 0.0008860075 1034 228.9380 0.0080959416 0.0004779800 1035 229.3563 0.0131356966 0.0007752451 1036 229.6194 0.0087861137 0.0005184229 1037 229.8351 0.0081419013 0.0004803218 1038 229.8585 0.0136036437 0.0008025146 1039 230.2313 0.0122752437 0.0007239155 1040 230.6176 0.0104934173 0.0006186278 1041 230.8137 0.0118255368 0.0006970429 1042 230.9822 0.0187114532 0.0011027642 1043 231.2360 0.0112038897 0.0006601585 1044 231.4358 0.0165798564 0.0009767530 1045 231.4574 0.0221450204 0.0013045837 1046 231.6856 0.0140497225 0.0008275179 1047 232.0809 0.0169188057 0.0009961615 1048 232.3579 0.0172788168 0.0010171129 1049 232.4581 0.0189573829 0.0011158235 1050 232.8843 0.0177931519 0.0010469074 1051 233.0918 0.0179946253 0.0010585693 1052 233.2704 0.0133416683 0.0007847272 1053 233.5105 0.0095872115 0.0005637798 1054 233.6315 0.0203320113 0.0011955051 1055 233.9023 0.0103720856 0.0006097249 1056 233.9660 0.0089223951 0.0005244752 1057 234.0195 0.0151679989 0.0008915617 1058 234.2785 0.0117162531 0.0006885143 1059 234.5703 0.0183022762 0.0010752705 1060 235.0001 0.0196381476 0.0011533167 1061 235.1809 0.0142465887 0.0008365457 1062 235.5518 0.0130233259 0.0007644663 1063 235.8858 0.0107135713 0.0006286984 1064 236.2585 0.0160120531 0.0009393159 1065 236.5241 0.0137880916 0.0008086608 1066 236.6523 0.0083944240 0.0004922704 1067 236.9114 0.0111182669 0.0006518534 1068 237.1376 0.0098542484 0.0005776289 1069 237.5988 0.0114202905 0.0006691510 1070 238.2341 0.0083749934 0.0004904391 1071 238.4395 0.0095333448 0.0005581696 1072 238.8696 0.0106060101 0.0006207341 1073 239.0746 0.0089774673 0.0005253244 1074 239.7057 0.0066583469 0.0003893982 1075 240.2257 0.0044148389 0.0002580710 1076 240.4219 0.0041373700 0.0002418086 1077 240.5692 0.0042479599 0.0002482391 1078 241.1694 0.0043372977 0.0002533223 1079 241.8118 0.0030711981 0.0001792707 1080 242.2456 0.0027693704 0.0001615889 1081 243.1774 0.0037896988 0.0002209362 1082 243.6459 0.0025927599 0.0001510911 1083 243.9987 0.0019702476 0.0001147776 1084 244.6100 0.0017572069 0.0001023096 1085 245.0982 0.0019365899 0.0001127033 1086 245.7613 0.0027882605 0.0001621688 1087 246.0396 0.0022846626 0.0001328448 1088 246.5376 0.0024576809 0.0001428395 1089 246.8016 0.0021834858 0.0001268724 1090 247.7314 0.0021441742 0.0001244810 1091 248.2507 0.0027932509 0.0001620852 1092 248.6560 0.0022283528 0.0001292568 1093 249.1266 0.0028971934 0.0001679796 1094 250.5342 0.0049362887 0.0002858299 1095 250.5937 0.0026723967 0.0001547333 1096 251.0487 0.0060128353 0.0003479979 1097 251.6261 0.0045322753 0.0002621667 1098 251.7966 0.0086870290 0.0005024153 1099 252.7119 0.0077625722 0.0004485614 1100 253.0086 0.0102059977 0.0005895895 1101 253.5590 0.0094163102 0.0005436864 1102 254.0460 0.0241091927 0.0013913919 1103 254.7238 0.0140184827 0.0008085142 1104 254.7742 0.0306648576 0.0017685068 1105 255.2581 0.0187037265 0.0010781853 1106 255.7221 0.0234357868 0.0013503682 1107 256.1096 0.0221719899 0.0012770745 1108 256.7363 0.0232047129 0.0013357547 1109 257.2534 0.0145940420 0.0008396732 1110 257.4913 0.0139999091 0.0008053051 1111 258.0150 0.0130234310 0.0007487580 1112 258.5495 0.0174775011 0.0010043179 1113 259.0269 0.0164985429 0.0009476258 1114 259.5444 0.0156265347 0.0008970902 1115 259.9042 0.0190341092 0.0010923310 1116 260.5530 0.0153855837 0.0008823922 1117 260.7406 0.0133707150 0.0007666956 1118 261.2894 0.0111971087 0.0006417143 1119 261.5868 0.0153812763 0.0008812559 1120 261.8058 0.0150387594 0.0008614472 1121 262.3850 0.0205386099 0.0011758214 1122 262.5427 0.0208929642 0.0011959230 1123 263.2228 0.0209658718 0.0011992951 1124 263.5839 0.0209167653 0.0011960610 1125 263.7743 0.0263043969 0.0015038541 1126 264.3937 0.0274422254 0.0015679470 1127 264.7668 0.0313427968 0.0017901511 1128 264.8068 0.0338263080 0.0019319210 1129 265.1006 0.0398315244 0.0022742356 1130 265.7438 0.0218395075 0.0012461620 1131 265.9192 0.0187673281 0.0010706772 1132 266.2555 0.0213678029 0.0012186272 1133 266.9265 0.0200316426 0.0011416621 1134 267.3667 0.0308868134 0.0017595576 1135 267.9753 0.0207355155 0.0011805412 1136 268.2252 0.0270331948 0.0015387041 1137 268.4110 0.0252254747 0.0014355432 1138 268.6118 0.0260190102 0.0014804043 1139 269.2017 0.0210063865 0.0011944936 1140 269.7065 0.0174535832 0.0009919658 1141 270.1603 0.0161939323 0.0009199537 1142 270.4923 0.0176672681 0.0010033158 1143 270.8779 0.0151133693 0.0008579470 1144 271.1915 0.0181170413 0.0010281317 1145 271.6299 0.0200693390 0.0011384183 1146 271.8221 0.0253033244 0.0014350326 1147 272.5985 0.0186961598 0.0010594839 1148 272.6419 0.0302670799 0.0017151153 1149 272.7666 0.0188590272 0.0010685306 1150 272.9196 0.0264544110 0.0014986430 1151 273.3619 0.0183326567 0.0010380778 1152 273.6697 0.0193616263 0.0010959987 1153 274.1956 0.0301911141 0.0017081032 1154 274.6062 0.0226697583 0.0012820338 1155 274.7905 0.0208220666 0.0011773199 1156 274.9136 0.0218861114 0.0012373271 1157 275.6805 0.0128987816 0.0007286566 1158 275.7984 0.0195160071 0.0011023324 1159 276.3289 0.0148566597 0.0008386984 1160 276.9947 0.0138806132 0.0007830603 1161 277.3820 0.0265283017 0.0014959682 1162 277.5496 0.0279926946 0.0015782740 1163 277.6118 0.0220393748 0.0012425361 1164 278.0978 0.0169475229 0.0009549871 1165 278.3314 0.0172402180 0.0009712453 1166 278.5163 0.0254406449 0.0014329500 1167 278.9711 0.0161864160 0.0009112732 1168 279.0974 0.0269786052 0.0015186593 1169 279.9474 0.0195830571 0.0011013800 1170 280.1113 0.0300138522 0.0016877349 1171 280.3070 0.0147198927 0.0008275580 1172 280.8147 0.0163270972 0.0009174291 1173 281.1286 0.0154733853 0.0008691731 1174 281.5217 0.0169648524 0.0009525598 1175 282.0579 0.0224911871 0.0012621482 1176 282.2152 0.0199690937 0.0011204297 1177 282.6137 0.0207225356 0.0011622170 1178 282.7692 0.0162358316 0.0009104327 1179 282.8948 0.0159119563 0.0008921534 1180 283.4279 0.0169939253 0.0009522823 1181 283.9684 0.0207764284 0.0011635770 1182 284.2978 0.0170963044 0.0009571396 1183 284.6235 0.0126188226 0.0007062236 1184 285.0625 0.0154836967 0.0008661558 1185 285.5156 0.0170339953 0.0009524214 1186 285.9895 0.0130529184 0.0007294601 1187 286.4412 0.0141266136 0.0007890839 1188 286.8509 0.0192004084 0.0010720276 1189 287.1215 0.0181974731 0.0010157369 1190 287.1416 0.0207046694 0.0011556574 1191 287.4047 0.0172774597 0.0009640924 1192 287.6434 0.0132041096 0.0007366092 1193 288.4671 0.0137395027 0.0007658011 1194 289.0373 0.0178747262 0.0009956774 1195 289.2767 0.0218156634 0.0012148872 1196 289.3522 0.0152838978 0.0008510722 1197 289.8809 0.0117714779 0.0006551129 1198 289.9656 0.0137266900 0.0007638559 1199 290.7531 0.0153104991 0.0008512674 1200 291.0126 0.0085534596 0.0004754410 1201 291.2639 0.0155007900 0.0008613718 1202 291.8098 0.0111349953 0.0006184010 1203 292.1211 0.0118409325 0.0006573845 1204 292.4937 0.0120020521 0.0006660600 1205 292.9621 0.0152804714 0.0008475660 1206 293.2113 0.0138435713 0.0007676568 1207 293.6035 0.0108415270 0.0006009300 1208 294.0003 0.0133812367 0.0007413815 1209 294.5257 0.0104235329 0.0005771799 1210 294.5498 0.0159214916 0.0008815939 1211 294.9660 0.0128014857 0.0007085124 1212 295.1028 0.0188938662 0.0010455452 1213 295.5849 0.0094983422 0.0005253398 1214 296.0175 0.0121209688 0.0006700753 1215 296.1378 0.0163386027 0.0009031166 1216 296.2852 0.0091567205 0.0005060559 1217 296.7116 0.0093527601 0.0005166478 1218 297.1430 0.0087888758 0.0004852681 1219 297.6397 0.0043266623 0.0002387610 1220 298.4479 0.0079827913 0.0004401262 1221 298.6974 0.0077041194 0.0004246445 1222 298.7812 0.0101582274 0.0005598608 1223 299.3164 0.0069414865 0.0003823463 1224 299.5708 0.0093285685 0.0005136848 1225 300.1251 0.0171839337 0.0009456636 1226 300.3235 0.0132142542 0.0007270442 1227 300.5064 0.0123621812 0.0006800249 1228 300.5258 0.0120685872 0.0006638604 1229 300.7585 0.0103645762 0.0005699795 1230 301.3026 0.0128860779 0.0007082145 1231 301.4939 0.0124782758 0.0006856552 1232 301.7078 0.0082549376 0.0004534832 1233 302.1894 0.0130055310 0.0007140710 1234 302.3662 0.0095326500 0.0005232883 1235 302.9449 0.0137184879 0.0007525784 1236 303.0481 0.0066069138 0.0003624047 1237 303.2374 0.0134414485 0.0007371382 1238 303.4338 0.0119727889 0.0006564510 1239 303.8389 0.0135864858 0.0007445883 1240 304.2419 0.0140811836 0.0007713494 1241 304.6241 0.0158409173 0.0008673716 1242 304.6690 0.0110868344 0.0006070303 1243 304.9737 0.0138790176 0.0007596476 1244 305.0849 0.0109939990 0.0006016647 1245 305.5737 0.0090638022 0.0004957575 1246 305.6385 0.0092356212 0.0005051183 1247 305.8785 0.0090807897 0.0004965153 1248 306.2607 0.0083214325 0.0004547985 1249 306.4315 0.0082721298 0.0004520163 1250 306.9173 0.0091583260 0.0005001650 1251 307.3135 0.0076066988 0.0004152387 1252 307.5386 0.0099852623 0.0005449415 1253 308.1024 0.0071922229 0.0003922605 1254 308.2175 0.0079039653 0.0004310220 1255 308.6458 0.0097212518 0.0005298639 1256 308.9213 0.0080815728 0.0004403533 1257 309.0023 0.0128176694 0.0006983518 1258 309.2628 0.0101845762 0.0005547263 1259 309.5319 0.0138111899 0.0007520264 1260 309.6943 0.0074744828 0.0004069137 1261 310.3964 0.0088947228 0.0004838423 1262 310.4541 0.0095565018 0.0005198064 1263 311.0110 0.0116811079 0.0006349635 1264 311.3513 0.0102885167 0.0005590458 1265 311.4626 0.0102687763 0.0005579017 1266 311.4840 0.0126567570 0.0006876235 1267 312.0335 0.0130705741 0.0007096559 1268 312.1521 0.0082095787 0.0004456712 1269 312.4422 0.0138400440 0.0007510792 1270 312.5328 0.0098264323 0.0005332104 1271 312.6960 0.0128505353 0.0006971754 1272 312.9067 0.0091873123 0.0004983145 1273 313.0325 0.0101814963 0.0005521581 1274 313.5420 0.0081015744 0.0004391016 1275 313.6341 0.0120356541 0.0006522572 1276 313.9611 0.0104993207 0.0005687818 1277 314.1118 0.0094299291 0.0005107601 1278 314.4405 0.0125256154 0.0006781750 1279 314.5347 0.0082114190 0.0004445426 1280 315.0619 0.0091754758 0.0004964293 1281 315.2326 0.0102656740 0.0005553029 1282 315.6495 0.0085111859 0.0004601734 1283 315.7076 0.0120871870 0.0006534725 1284 316.1896 0.0093674777 0.0005061513 1285 316.4047 0.0061892966 0.0003343412 1286 316.5873 0.0093321788 0.0005040096 1287 316.8718 0.0059232417 0.0003197943 1288 317.1283 0.0069165613 0.0003733112 1289 317.3190 0.0059573667 0.0003214683 1290 317.6607 0.0071395379 0.0003851057 1291 317.7211 0.0071718194 0.0003868195 1292 318.2193 0.0075369320 0.0004062745 1293 318.3283 0.0097100842 0.0005233501 1294 318.6032 0.0092457971 0.0004981652 1295 318.7630 0.0077298796 0.0004164089 1296 319.3436 0.0074774484 0.0004025351 1297 319.5350 0.0076565734 0.0004120849 1298 319.6521 0.0096961745 0.0005217863 1299 319.8217 0.0086661976 0.0004662662 1300 320.0419 0.0096363549 0.0005183287 1301 320.3378 0.0076006309 0.0004086864 1302 320.8043 0.0084987472 0.0004567260 1303 320.9314 0.0089557102 0.0004812110 1304 321.2185 0.0105693133 0.0005677204 1305 321.6230 0.0067763302 0.0003638095 1306 321.7234 0.0054538167 0.0002927711 1307 321.8957 0.0066792764 0.0003584827 1308 322.2027 0.0078044343 0.0004187182 1309 322.4217 0.0060675897 0.0003254494 1310 322.8379 0.0074689666 0.0004004172 1311 322.9278 0.0073245590 0.0003926334 1312 323.3630 0.0074562065 0.0003994831 1313 323.8456 0.0081982570 0.0004389872 1314 324.0543 0.0098906396 0.0005294762 1315 324.2936 0.0065441340 0.0003502273 1316 324.4567 0.0086370000 0.0004621426 1317 324.6895 0.0072809536 0.0003894757 1318 324.9270 0.0055728699 0.0002980214 1319 325.0526 0.0081426771 0.0004353820 1320 325.1026 0.0076366864 0.0004083026 1321 325.4793 0.0078240158 0.0004181294 1322 325.7126 0.0069077218 0.0003690576 1323 326.0833 0.0079381063 0.0004239190 1324 326.2746 0.0085858945 0.0004584074 1325 326.4666 0.0068594422 0.0003661463 1326 326.6799 0.0049621314 0.0002648028 1327 326.8133 0.0050937729 0.0002717842 1328 327.2968 0.0052385931 0.0002793484 1329 327.5965 0.0060668435 0.0003233980 1330 328.1369 0.0053342100 0.0002841588 1331 328.3666 0.0047711032 0.0002540909 1332 328.6316 0.0042874891 0.0002282622 1333 328.9392 0.0060593995 0.0003224771 1334 329.0193 0.0065115493 0.0003465066 1335 329.1739 0.0075028289 0.0003991818 1336 329.5150 0.0081793932 0.0004349979 1337 329.6922 0.0063357104 0.0003368743 1338 329.8878 0.0048640492 0.0002585636 1339 330.1654 0.0054794626 0.0002911796 1340 330.5602 0.0059334663 0.0003151540 1341 330.5813 0.0062041132 0.0003295209 1342 330.8890 0.0052300874 0.0002776831 1343 331.2505 0.0059339072 0.0003149125 1344 331.5809 0.0069555051 0.0003689799 1345 331.6255 0.0065872353 0.0003494247 1346 332.1360 0.0059425587 0.0003150308 1347 332.2217 0.0064693084 0.0003429193 1348 332.5245 0.0056966694 0.0003018521 1349 332.7453 0.0074600350 0.0003951816 1350 332.9733 0.0058866801 0.0003117489 1351 333.2885 0.0054974488 0.0002910234 1352 333.4445 0.0083729680 0.0004431626 1353 333.6598 0.0082471965 0.0004363904 1354 333.7416 0.0049843507 0.0002637144 1355 334.2222 0.0046166497 0.0002441157 1356 334.6029 0.0052092948 0.0002753242 1357 334.7671 0.0047129615 0.0002490414 1358 335.0487 0.0052213327 0.0002758089 1359 335.1785 0.0046074367 0.0002433419 1360 335.6818 0.0051964573 0.0002742807 1361 335.7762 0.0066018690 0.0003484208 1362 335.9642 0.0060935875 0.0003215211 1363 336.1623 0.0058305801 0.0003075685 1364 336.4590 0.0073870328 0.0003895299 1365 336.7470 0.0063874903 0.0003367024 1366 336.8644 0.0049312374 0.0002599014 1367 336.9872 0.0072977352 0.0003845695 1368 337.3763 0.0054888054 0.0002891047 1369 337.7158 0.0057360561 0.0003020005 1370 337.9945 0.0052584376 0.0002767583 1371 338.5159 0.0063559433 0.0003343047 1372 338.5644 0.0073685774 0.0003875430 1373 338.8229 0.0065595232 0.0003448806 1374 338.9297 0.0074492788 0.0003916093 1375 339.1332 0.0058270705 0.0003062520 1376 339.3721 0.0050129132 0.0002633841 1377 339.7601 0.0064783907 0.0003402172 1378 339.8592 0.0055275506 0.0002902473 1379 340.3046 0.0080627748 0.0004231343 1380 340.5699 0.0061593997 0.0003231380 1381 340.7601 0.0073064407 0.0003832235 1382 340.8793 0.0063819636 0.0003346847 1383 340.9839 0.0098899472 0.0005185833 1384 341.4352 0.0081781959 0.0004285845 1385 341.4538 0.0047332237 0.0002480424 1386 341.9421 0.0066130719 0.0003463427 1387 342.1636 0.0089391648 0.0004680356 1388 342.2505 0.0066264116 0.0003469069 1389 342.3034 0.0062969245 0.0003296356 1390 342.6914 0.0056551226 0.0002958937 1391 342.8105 0.0062774313 0.0003284057 1392 343.0457 0.0068354325 0.0003574918 1393 343.5328 0.0092322004 0.0004825460 1394 343.6523 0.0056035215 0.0002928391 1395 343.8406 0.0044512796 0.0002325679 1396 344.2329 0.0053740516 0.0002806413 1397 344.3244 0.0065776122 0.0003434534 1398 344.6302 0.0049699918 0.0002594104 1399 344.7903 0.0059554761 0.0003107851 1400 345.1151 0.0066213439 0.0003453912 1401 345.5414 0.0085708726 0.0004468437 1402 345.6536 0.0078293697 0.0004081273 1403 345.9146 0.0063454412 0.0003306639 1404 346.1807 0.0079592594 0.0004146207 1405 346.3325 0.0062155935 0.0003237257 1406 346.4466 0.0080364517 0.0004185004 1407 346.6624 0.0079491583 0.0004138411 1408 346.9552 0.0067301187 0.0003502462 1409 347.0832 0.0085528038 0.0004450292 1410 347.2538 0.0060755085 0.0003160591 1411 347.4423 0.0066448582 0.0003455947 1412 347.9349 0.0037646797 0.0001956756 1413 348.0329 0.0084794549 0.0004406789 1414 348.3965 0.0052743998 0.0002739843 1415 348.7864 0.0061940996 0.0003215989 1416 348.8958 0.0062866867 0.0003263604 1417 349.3702 0.0065996444 0.0003423990 1418 349.4677 0.0084242970 0.0004370099 1419 349.6108 0.0059213286 0.0003071123 1420 349.7991 0.0061026338 0.0003164394 1421 350.0781 0.0050883996 0.0002637540 1422 350.2425 0.0070351671 0.0003645866 1423 350.6772 0.0067647536 0.0003503771 1424 350.7234 0.0074193662 0.0003842596 1425 351.0126 0.0069219636 0.0003583652 1426 351.5077 0.0069775314 0.0003610120 1427 351.8474 0.0050298115 0.0002601246 1428 352.1904 0.0042988666 0.0002222243 1429 352.4827 0.0056496215 0.0002919397 1430 352.7340 0.0051575273 0.0002664247 1431 353.1386 0.0037549811 0.0001938713 1432 353.4953 0.0072438821 0.0003738322 1433 353.6619 0.0046460302 0.0002397142 1434 353.8762 0.0037681114 0.0001943636 1435 354.0239 0.0053609259 0.0002764699 1436 354.1511 0.0074497243 0.0003841286 1437 354.4068 0.0063815011 0.0003289389 1438 354.5785 0.0068733472 0.0003542125 1439 354.7763 0.0046762392 0.0002409244 1440 355.0289 0.0060778686 0.0003130350 1441 355.2756 0.0052846023 0.0002720913 1442 355.5856 0.0068597562 0.0003530497 1443 355.6518 0.0056749507 0.0002920464 1444 356.0661 0.0047321490 0.0002433962 1445 356.3723 0.0034689715 0.0001783540 1446 356.6080 0.0069428673 0.0003568514 1447 356.9163 0.0050938995 0.0002617124 1448 357.0114 0.0052944602 0.0002719829 1449 357.2772 0.0047281593 0.0002428070 1450 357.5564 0.0037325733 0.0001916103 1451 357.9550 0.0052831486 0.0002710671 1452 358.1213 0.0038467034 0.0001973232 1453 358.3137 0.0053224231 0.0002729539 1454 358.5889 0.0060743539 0.0003114034 1455 358.9026 0.0058555362 0.0003000622 1456 359.2727 0.0048831079 0.0002501093 1457 359.4925 0.0039828084 0.0002039377 1458 359.7356 0.0043477290 0.0002225521 1459 359.8132 0.0040117392 0.0002053325 1460 360.4811 0.0049842569 0.0002548845 1461 360.5558 0.0066425204 0.0003396513 1462 360.6084 0.0065231659 0.0003335252 1463 360.7099 0.0055272849 0.0002825686 1464 360.9683 0.0063248343 0.0003232312 1465 361.1642 0.0058777865 0.0003003071 1466 361.5868 0.0057147095 0.0002918123 1467 361.9051 0.0053556170 0.0002733608 1468 361.9536 0.0073515419 0.0003752125 1469 362.1608 0.0046073898 0.0002350903 1470 362.3994 0.0055348052 0.0002823222 1471 362.7864 0.0041554582 0.0002118551 1472 363.1721 0.0046728816 0.0002381128 1473 363.3007 0.0050267623 0.0002561016 1474 363.6529 0.0055639876 0.0002833394 1475 363.8168 0.0044957251 0.0002288896 1476 364.0934 0.0049516785 0.0002520107 1477 364.3327 0.0041895004 0.0002131526 1478 364.6028 0.0039556521 0.0002011826 1479 364.6759 0.0046054115 0.0002342062 1480 364.8153 0.0046045922 0.0002341211 1481 364.9999 0.0044465839 0.0002260315 1482 365.4737 0.0045834782 0.0002328431 1483 365.6251 0.0051019267 0.0002591282 1484 366.0897 0.0038819675 0.0001970438 1485 366.5322 0.0050999126 0.0002587121 1486 366.8262 0.0047538642 0.0002410627 1487 366.8939 0.0044085065 0.0002235297 1488 367.0866 0.0050506118 0.0002560211 1489 367.3821 0.0045874831 0.0002324525 1490 367.7429 0.0044853901 0.0002271694 1491 367.8752 0.0043558821 0.0002205711 1492 368.1435 0.0053038006 0.0002684746 1493 368.3991 0.0059483122 0.0003009960 1494 368.4819 0.0044749350 0.0002264151 1495 368.8562 0.0046553858 0.0002354267 1496 368.8947 0.0038754408 0.0001959741 1497 369.0418 0.0045791160 0.0002315118 1498 369.6815 0.0050623840 0.0002557246 1499 369.9128 0.0064868002 0.0003275762 1500 370.0745 0.0044731445 0.0002258396 1501 370.3089 0.0039917753 0.0002014725 1502 370.3830 0.0062508953 0.0003154630 1503 370.7006 0.0056666327 0.0002858545 1504 371.1188 0.0052202727 0.0002631889 1505 371.2371 0.0047462600 0.0002392524 1506 371.6598 0.0038279273 0.0001928501 1507 371.8460 0.0042706045 0.0002150979 1508 372.0182 0.0057945239 0.0002917851 1509 372.3886 0.0038309676 0.0001928127 1510 372.6413 0.0046615011 0.0002345330 1511 372.9862 0.0034264961 0.0001723157 1512 373.2125 0.0040239496 0.0002022990 1513 373.6978 0.0028278945 0.0001420750 1514 373.8867 0.0043046697 0.0002162133 1515 374.2060 0.0037811357 0.0001898349 1516 374.4362 0.0068946705 0.0003460437 1517 374.7726 0.0039499225 0.0001981557 1518 374.8801 0.0037923110 0.0001902209 1519 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435.2453 0.0031903357 0.0001465017 1795 435.5157 0.0032273080 0.0001481370 1796 435.7742 0.0034130078 0.0001565977 1797 435.9226 0.0032200529 0.0001477102 1798 436.0813 0.0031510673 0.0001445099 1799 436.2365 0.0032261303 0.0001479165 1800 436.3843 0.0038422127 0.0001761229 1801 436.6986 0.0028336134 0.0001298260 1802 436.7959 0.0036389108 0.0001666965 1803 437.2563 0.0038079839 0.0001743160 1804 437.3029 0.0036155976 0.0001654972 1805 437.4426 0.0042094500 0.0001926375 1806 437.5398 0.0033538093 0.0001534574 1807 437.6748 0.0036616359 0.0001675069 1808 437.9537 0.0032341219 0.0001478850 1809 438.0221 0.0036198518 0.0001655054 1810 438.3112 0.0038281727 0.0001749508 1811 438.4330 0.0029665852 0.0001355496 1812 438.5694 0.0030460675 0.0001391516 1813 438.6694 0.0042047467 0.0001920526 1814 438.8944 0.0032271952 0.0001473507 1815 438.9964 0.0039528934 0.0001804565 1816 439.2472 0.0034540176 0.0001576199 1817 439.4166 0.0039890718 0.0001819879 1818 439.6078 0.0031935537 0.0001456513 1819 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444.3792 0.0026513986 0.0001200167 1845 444.5561 0.0026740972 0.0001210102 1846 444.7195 0.0020906990 0.0000945853 1847 444.9417 0.0034675799 0.0001568214 1848 445.0458 0.0028694763 0.0001297507 1849 445.1213 0.0027917437 0.0001262206 1850 445.3281 0.0025990138 0.0001174683 1851 445.3816 0.0029203338 0.0001319799 1852 445.7163 0.0030067546 0.0001358132 1853 445.8617 0.0030863478 0.0001393761 1854 445.9752 0.0026550202 0.0001198762 1855 446.0558 0.0032005628 0.0001444893 1856 446.4064 0.0023183584 0.0001046038 1857 446.5273 0.0025073087 0.0001131074 1858 446.9044 0.0021890601 0.0000986915 1859 446.9755 0.0021001085 0.0000946704 1860 447.1963 0.0024161670 0.0001088796 1861 447.4132 0.0022556719 0.0001016121 1862 447.6181 0.0025872366 0.0001165100 1863 447.7480 0.0031104196 0.0001400413 1864 447.8023 0.0022408767 0.0001008829 1865 448.0805 0.0025984536 0.0001169288 1866 448.3063 0.0025884056 0.0001164346 1867 448.4709 0.0030172061 0.0001356876 1868 448.5863 0.0030314661 0.0001363037 1869 448.7135 0.0032828359 0.0001475760 1870 448.9794 0.0029067809 0.0001306153 1871 449.0852 0.0038937673 0.0001749356 1872 449.3530 0.0030001953 0.0001347322 1873 449.6377 0.0028582079 0.0001282973 1874 449.8057 0.0027233880 0.0001222127 1875 449.8840 0.0028906329 0.0001297015 1876 450.0162 0.0030026166 0.0001346976 1877 450.2045 0.0026467564 0.0001186978 1878 450.3057 0.0024492802 0.0001098239 1879 450.6128 0.0023355341 0.0001046719 1880 450.7043 0.0030185769 0.0001352641 1881 450.9517 0.0031960096 0.0001431580 1882 451.0758 0.0022682899 0.0001015826 1883 451.1683 0.0023317297 0.0001044082 1884 451.2403 0.0026934661 0.0001205917 1885 451.4617 0.0030742299 0.0001375903 1886 451.9788 0.0030340337 0.0001356783 1887 452.0456 0.0029009730 0.0001297140 1888 452.1253 0.0033056251 0.0001477886 1889 452.2238 0.0030351532 0.0001356747 1890 452.5000 0.0035100204 0.0001568320 1891 452.6869 0.0028221052 0.0001260571 1892 452.8741 0.0032980134 0.0001472704 1893 453.0651 0.0023908386 0.0001067283 1894 453.1572 0.0031299104 0.0001397001 1895 453.1939 0.0025655791 0.0001145050 1896 453.4697 0.0023401022 0.0001043952 1897 453.5540 0.0031844409 0.0001420429 1898 453.7705 0.0020033595 0.0000893292 1899 454.1094 0.0033539005 0.0001494675 1900 454.2383 0.0024988405 0.0001113383 1901 454.3596 0.0030891639 0.0001376137 1902 454.5750 0.0026977927 0.0001201373 1903 454.7726 0.0026803735 0.0001193234 1904 454.8148 0.0029414739 0.0001309380 1905 455.0845 0.0031699426 0.0001410466 1906 455.1862 0.0030863086 0.0001373026 1907 455.3236 0.0026762910 0.0001190354 1908 455.5502 0.0035021754 0.0001557117 1909 455.7091 0.0033783234 0.0001501663 1910 455.8660 0.0028910289 0.0001284734 1911 456.0653 0.0022390879 0.0000994699 1912 456.1797 0.0024188148 0.0001074341 1913 456.2144 0.0030534452 0.0001356143 1914 456.4947 0.0024432191 0.0001084626 1915 456.5580 0.0023420890 0.0001039624 1916 456.8159 0.0024553685 0.0001089451 1917 456.9125 0.0020147628 0.0000893813 1918 457.1861 0.0026963378 0.0001195649 1919 457.4057 0.0028826286 0.0001277800 1920 457.4716 0.0023132907 0.0001025316 1921 457.5508 0.0025277508 0.0001120227 1922 457.6616 0.0027500710 0.0001218533 1923 457.8931 0.0029969093 0.0001327405 1924 458.1580 0.0021818894 0.0000965995 1925 458.2326 0.0024193518 0.0001070998 1926 458.4289 0.0027022585 0.0001195852 1927 458.5206 0.0024435405 0.0001081198 1928 458.6477 0.0038454276 0.0001701140 1929 458.8879 0.0031447396 0.0001390625 1930 458.9815 0.0034334954 0.0001518083 1931 459.1061 0.0025600709 0.0001131677 1932 459.2366 0.0030520660 0.0001348876 1933 459.4859 0.0023152292 0.0001022811 1934 459.5281 0.0022336201 0.0000986690 1935 459.8032 0.0025134065 0.0001109785 1936 459.8969 0.0021470982 0.0000947898 1937 460.1932 0.0025497954 0.0001125135 1938 460.2306 0.0027733085 0.0001223688 1939 460.4152 0.0029794430 0.0001314246 1940 460.5789 0.0019687496 0.0000868192 1941 460.7188 0.0028129981 0.0001240209 1942 461.0025 0.0021524541 0.0000948545 1943 461.0892 0.0020284790 0.0000893784 1944 461.3458 0.0025926532 0.0001141889 1945 461.4149 0.0024671596 0.0001086494 1946 461.5209 0.0022084454 0.0000972392 1947 461.5713 0.0024638555 0.0001084761 1948 461.7080 0.0024143121 0.0001062711 1949 461.9962 0.0025176755 0.0001107684 1950 462.1583 0.0024615085 0.0001082685 1951 462.2527 0.0026465144 0.0001163878 1952 462.4973 0.0028558278 0.0001255425 1953 462.5703 0.0021076746 0.0000926425 1954 462.6917 0.0019408770 0.0000852939 1955 462.8536 0.0022205753 0.0000975596 1956 463.0060 0.0018089332 0.0000794545 1957 463.3632 0.0022779177 0.0000999951 1958 463.4922 0.0025134250 0.0001103099 1959 463.9201 0.0022476777 0.0000985772 1960 463.9663 0.0026357302 0.0001155874 1961 464.1155 0.0022436954 0.0000983709 1962 464.2249 0.0023554209 0.0001032507 1963 464.3332 0.0021939082 0.0000961535 1964 464.5791 0.0027108099 0.0001187599 1965 464.7167 0.0030802614 0.0001349149 1966 464.8105 0.0028279882 0.0001238462 1967 464.8631 0.0021175260 0.0000927248 1968 465.0325 0.0021109509 0.0000924111 1969 465.2169 0.0016428943 0.0000718991 1970 465.3858 0.0032705166 0.0001430899 1971 465.4920 0.0020138068 0.0000880915 1972 465.7994 0.0020549085 0.0000898438 1973 466.1290 0.0015757617 0.0000688573 1974 466.1790 0.0019962498 0.0000872244 1975 466.3523 0.0021841750 0.0000954083 1976 466.5794 0.0019834165 0.0000866063 1977 466.7249 0.0022330732 0.0000974841 1978 467.0575 0.0019204821 0.0000837919 1979 467.0920 0.0021135029 0.0000922082 1980 467.2157 0.0020601398 0.0000898617 1981 467.4161 0.0014115257 0.0000615492 1982 467.4829 0.0017382730 0.0000757885 1983 467.6951 0.0017126311 0.0000746443 1984 467.8427 0.0018038845 0.0000786023 1985 468.0542 0.0020611774 0.0000897820 1986 468.1099 0.0016876599 0.0000735053 1987 468.3327 0.0027032296 0.0001176945 1988 468.5566 0.0018916966 0.0000823309 1989 468.7008 0.0020644534 0.0000898282 1990 468.7273 0.0017517030 0.0000762165 1991 469.0080 0.0019097832 0.0000830558 1992 469.2482 0.0016862961 0.0000733071 1993 469.3076 0.0019865244 0.0000863502 1994 469.4642 0.0018227784 0.0000792119 1995 469.7461 0.0017439090 0.0000757489 1996 469.9769 0.0017294530 0.0000750921 1997 470.0969 0.0023040278 0.0001000199 1998 470.2218 0.0019739102 0.0000856714 1999 470.3730 0.0017713546 0.0000768607 2000 470.5880 0.0020383834 0.0000884157 2001 470.6997 0.0024987918 0.0001083659 2002 470.8380 0.0018998997 0.0000823745 2003 470.8897 0.0016286329 0.0000706070 2004 471.0991 0.0022156604 0.0000960232 2005 471.1578 0.0024162907 0.0001047080 2006 471.3527 0.0020405000 0.0000883946 2007 471.5076 0.0020371832 0.0000882281 2008 471.5886 0.0018081341 0.0000782977 2009 471.6951 0.0020146408 0.0000872245 2010 471.7931 0.0017698167 0.0000766122 2011 472.1712 0.0019864356 0.0000859349 2012 472.2508 0.0017065869 0.0000738186 2013 472.4988 0.0020607795 0.0000891023 2014 472.5258 0.0026900985 0.0001163070 2015 472.7553 0.0024182922 0.0001045152 2016 472.9752 0.0023697591 0.0001023800 2017 473.0349 0.0017068652 0.0000737338 2018 473.2191 0.0022314399 0.0000963649 2019 473.2707 0.0022924607 0.0000989915 2020 473.3698 0.0021763577 0.0000939624 2021 473.5189 0.0017528420 0.0000756586 2022 473.5544 0.0017262690 0.0000745072 2023 473.6753 0.0019663480 0.0000848520 2024 473.8979 0.0023488181 0.0001013185 2025 473.9910 0.0016894488 0.0000728646 2026 474.2624 0.0014364540 0.0000619249 2027 474.3173 0.0016476023 0.0000710209 2028 474.4056 0.0020475189 0.0000882465 2029 474.6750 0.0020339844 0.0000876235 2030 474.9094 0.0019310988 0.0000831585 2031 474.9306 0.0013959405 0.0000601109 2032 475.0509 0.0018379213 0.0000791271 2033 475.0783 0.0016632181 0.0000716024 2034 475.2455 0.0015838066 0.0000681646 2035 475.5452 0.0020259992 0.0000871519 2036 475.6529 0.0021853021 0.0000939876 2037 475.8100 0.0022610899 0.0000972214 2038 475.9423 0.0019195996 0.0000825198 2039 476.0042 0.0019364979 0.0000832375 2040 476.2852 0.0018705825 0.0000803662 2041 476.3457 0.0020725218 0.0000890331 2042 476.6027 0.0020358954 0.0000874218 2043 476.7756 0.0018306771 0.0000785868 2044 476.9340 0.0018403911 0.0000789827 2045 476.9775 0.0017347159 0.0000744420 2046 477.1858 0.0015634102 0.0000670672 2047 477.4336 0.0018440804 0.0000790743 2048 477.5108 0.0019123222 0.0000819898 2049 477.6592 0.0020307526 0.0000870457 2050 477.7678 0.0018788158 0.0000805183 2051 477.7809 0.0013462952 0.0000576954 2052 477.8688 0.0016679378 0.0000714688 2053 477.9977 0.0015978853 0.0000684522 2054 478.2507 0.0016161641 0.0000692057 2055 478.3414 0.0019551711 0.0000837094 2056 478.6238 0.0016411360 0.0000702307 2057 478.7616 0.0018788945 0.0000803865 2058 478.8294 0.0019371069 0.0000828676 2059 478.9081 0.0016942715 0.0000724697 2060 478.9708 0.0020706398 0.0000885588 2061 479.0407 0.0016027719 0.0000685405 2062 479.1723 0.0018545905 0.0000792916 2063 479.4984 0.0017630711 0.0000753371 2064 479.5457 0.0018873336 0.0000806405 2065 479.6454 0.0016737721 0.0000715035 2066 479.9206 0.0019209872 0.0000820263 2067 480.0435 0.0023033606 0.0000983331 2068 480.1731 0.0018150785 0.0000774708 2069 480.3744 0.0020921421 0.0000892658 2070 480.5130 0.0021292681 0.0000908285 2071 480.5601 0.0012211137 0.0000520851 2072 480.7150 0.0019368976 0.0000825942 2073 480.8127 0.0020885520 0.0000890464 2074 480.9766 0.0014995637 0.0000639168 2075 481.0215 0.0019055114 0.0000812136 2076 481.1579 0.0019151952 0.0000816074 2077 481.3929 0.0018302336 0.0000779560 2078 481.4598 0.0020402309 0.0000868906 2079 481.6107 0.0018906473 0.0000804994 2080 481.6909 0.0017782323 0.0000757027 2081 481.8437 0.0015951706 0.0000678918 2082 481.9522 0.0022633768 0.0000963134 2083 482.0250 0.0016657302 0.0000708730 2084 482.2606 0.0018710172 0.0000795756 2085 482.2762 0.0019891895 0.0000845992 2086 482.3437 0.0015637374 0.0000664973 2087 482.4957 0.0016210773 0.0000689178 2088 482.7019 0.0018256380 0.0000775872 2089 482.7532 0.0017599342 0.0000747884 2090 482.8858 0.0018817579 0.0000799472 2091 483.0302 0.0019384801 0.0000823368 2092 483.1435 0.0019124347 0.0000812148 2093 483.2420 0.0015755336 0.0000668965 2094 483.3305 0.0016950655 0.0000719609 2095 483.5554 0.0015377872 0.0000652589 2096 483.6563 0.0018466636 0.0000783531 2097 483.7264 0.0015074507 0.0000639528 2098 483.8577 0.0015936856 0.0000675962 2099 483.9556 0.0014191870 0.0000601847 2100 484.0525 0.0015313049 0.0000649287 2101 484.2148 0.0015253492 0.0000646582 2102 484.3298 0.0014366907 0.0000608881 2103 484.5418 0.0017116924 0.0000725166 2104 484.5851 0.0015200621 0.0000643934 2105 484.8770 0.0016278242 0.0000689240 2106 484.9257 0.0019116758 0.0000809359 2107 484.9484 0.0011130165 0.0000471207 2108 485.1371 0.0014342015 0.0000606988 2109 485.3171 0.0018364504 0.0000776990 2110 485.4924 0.0015999777 0.0000676736 2111 485.6538 0.0021085196 0.0000891586 2112 485.7169 0.0015660342 0.0000662125 2113 485.8330 0.0016859659 0.0000712691 2114 485.9394 0.0014171298 0.0000598939 2115 486.0143 0.0016214524 0.0000685207 2116 486.2030 0.0014542501 0.0000614350 2117 486.3591 0.0015972390 0.0000674576 2118 486.5873 0.0017388178 0.0000734082 2119 486.6367 0.0013327238 0.0000562593 2120 486.7343 0.0017928929 0.0000756721 2121 486.8981 0.0016142823 0.0000681143 2122 486.9650 0.0016769341 0.0000707498 2123 487.1338 0.0017004409 0.0000717208 2124 487.2089 0.0017014186 0.0000717528 2125 487.3022 0.0018563934 0.0000782759 2126 487.4033 0.0015025132 0.0000633433 2127 487.5592 0.0015369618 0.0000647782 2128 487.5939 0.0015999867 0.0000674305 2129 487.7367 0.0018663894 0.0000786386 2130 487.8370 0.0015310164 0.0000644969 2131 487.8837 0.0016393563 0.0000690553 2132 488.0269 0.0013384646 0.0000563669 2133 488.1125 0.0016062038 0.0000676322 2134 488.2093 0.0014668917 0.0000617559 2135 488.2744 0.0017224272 0.0000725058 2136 488.4786 0.0019482449 0.0000819828 2137 488.5242 0.0016346329 0.0000687805 2138 488.6022 0.0018426803 0.0000775242 2139 488.8357 0.0013310108 0.0000559750 2140 489.0189 0.0019856674 0.0000834799 2141 489.0884 0.0016472112 0.0000692425 2142 489.2357 0.0018473052 0.0000776340 2143 489.3159 0.0017353257 0.0000729179 2144 489.4698 0.0017047205 0.0000716129 2145 489.5437 0.0013811792 0.0000580140 2146 489.6772 0.0015474487 0.0000649829 2147 489.7330 0.0018531004 0.0000778108 2148 489.7849 0.0018564389 0.0000779440 2149 489.9667 0.0018611959 0.0000781192 2150 490.2688 0.0021151912 0.0000887338 2151 490.3510 0.0017399071 0.0000729800 2152 490.4077 0.0014668921 0.0000615224 2153 490.4500 0.0017297671 0.0000725423 2154 490.5082 0.0016363913 0.0000686194 2155 490.7268 0.0018439651 0.0000772945 2156 490.9857 0.0018025766 0.0000755258 2157 491.0268 0.0017586063 0.0000736782 2158 491.0840 0.0018178332 0.0000761521 2159 491.2529 0.0018972277 0.0000794548 2160 491.2937 0.0016428915 0.0000687985 2161 491.4124 0.0017507564 0.0000733005 2162 491.4911 0.0020415804 0.0000854650 2163 491.6639 0.0019842130 0.0000830387 2164 491.8635 0.0017490827 0.0000731733 2165 491.9011 0.0019368006 0.0000810212 2166 492.0370 0.0015892772 0.0000664678 2167 492.0764 0.0017688228 0.0000739718 2168 492.2165 0.0018589908 0.0000777238 2169 492.2664 0.0016162754 0.0000675701 2170 492.3776 0.0018666672 0.0000780229 2171 492.4496 0.0018215993 0.0000761297 2172 492.5776 0.0016199461 0.0000676870 2173 492.7757 0.0015749965 0.0000657863 2174 492.8672 0.0015491742 0.0000646974 2175 492.9546 0.0017421363 0.0000727450 2176 493.0974 0.0013391909 0.0000559057 2177 493.2118 0.0016199818 0.0000676141 2178 493.2601 0.0019460283 0.0000812157 2179 493.3056 0.0017482228 0.0000729547 2180 493.4020 0.0014839010 0.0000619140 2181 493.6166 0.0018537681 0.0000773175 2182 493.7587 0.0017326817 0.0000722493 2183 493.8314 0.0013433393 0.0000560075 2184 493.8872 0.0016285849 0.0000678935 2185 493.9294 0.0015204907 0.0000633826 2186 494.0029 0.0013306961 0.0000554638 2187 494.1287 0.0012705853 0.0000529468 2188 494.2094 0.0013544049 0.0000564317 2189 494.3540 0.0016621876 0.0000692382 2190 494.5167 0.0012171101 0.0000506842 2191 494.6190 0.0021621247 0.0000900215 2192 494.7069 0.0014897312 0.0000620165 2193 494.7884 0.0014271952 0.0000594047 2194 494.9295 0.0015956149 0.0000663986 2195 495.1056 0.0017075945 0.0000710367 2196 495.1207 0.0017637802 0.0000733721 2197 495.2005 0.0013742836 0.0000571614 2198 495.4010 0.0014844240 0.0000617209 2199 495.4739 0.0015439422 0.0000641875 2200 495.5305 0.0016110786 0.0000669720 2201 495.5519 0.0014006131 0.0000582209 2202 495.6638 0.0015114112 0.0000628143 2203 495.8332 0.0018430187 0.0000765733 2204 496.0268 0.0021802120 0.0000905524 2205 496.0776 0.0016268078 0.0000675614 2206 496.1531 0.0016376748 0.0000680038 2207 496.2401 0.0013218410 0.0000548806 2208 496.3798 0.0016241766 0.0000674166 2209 496.5140 0.0016949046 0.0000703359 2210 496.5395 0.0014719008 0.0000610789 2211 496.6504 0.0016698209 0.0000692785 2212 496.7092 0.0014885235 0.0000617504 2213 496.8546 0.0014682256 0.0000608929 2214 496.9636 0.0016077634 0.0000666674 2215 496.9791 0.0012039029 0.0000499196 2216 497.2400 0.0014540929 0.0000602662 2217 497.2730 0.0016213228 0.0000671933 2218 497.3526 0.0013651719 0.0000565696 2219 497.4094 0.0016002534 0.0000663043 2220 497.5795 0.0017438131 0.0000722311 2221 497.6634 0.0012320432 0.0000510254 2222 497.8666 0.0013443031 0.0000556549 2223 497.9684 0.0014708019 0.0000608811 2224 498.0182 0.0016439949 0.0000680442 2225 498.0537 0.0017249143 0.0000713890 2226 498.2390 0.0014955256 0.0000618752 2227 498.3138 0.0016732777 0.0000692204 2228 498.4088 0.0012523352 0.0000517982 2229 498.4995 0.0014053935 0.0000581196 2230 498.5399 0.0015526734 0.0000642058 2231 498.6232 0.0014887942 0.0000615553 2232 498.7937 0.0013175435 0.0000544586 2233 498.8474 0.0014881691 0.0000615053 2234 498.9829 0.0018307911 0.0000756478 2235 499.1027 0.0012536826 0.0000517909 2236 499.1816 0.0012737131 0.0000526111 2237 499.2598 0.0011923540 0.0000492438 2238 499.3971 0.0010077722 0.0000416106 2239 499.4285 0.0013366668 0.0000551876 2240 499.4818 0.0013071055 0.0000539620 2241 499.5844 0.0014986025 0.0000618566 2242 499.7673 0.0011495064 0.0000474320 2243 499.8604 0.0013052125 0.0000538481 2244 499.9813 0.0011865590 0.0000489425 2245 500.0566 0.0015785138 0.0000651010 2246 500.1486 0.0014532538 0.0000599254 2247 500.2272 0.0015940170 0.0000657208 2248 500.2956 0.0015615031 0.0000643725 2249 500.4293 0.0014737057 0.0000607388 2250 500.5516 0.0015425703 0.0000635634 2251 500.6537 0.0012441524 0.0000512575 2252 500.7733 0.0013527747 0.0000557209 2253 500.8581 0.0012692726 0.0000522737 2254 501.1035 0.0013015793 0.0000535811 2255 501.1386 0.0014907751 0.0000613658 2256 501.2198 0.0013461014 0.0000554026 2257 501.3690 0.0011155392 0.0000459011 2258 501.4380 0.0012962292 0.0000533295 2259 501.5037 0.0013832378 0.0000569026 2260 501.5425 0.0013097925 0.0000538776 2261 501.6860 0.0013911052 0.0000572079 2262 501.8282 0.0016926226 0.0000695901 2263 501.9926 0.0015009890 0.0000616934 2264 502.1009 0.0013883639 0.0000570535 2265 502.1973 0.0015533098 0.0000638209 2266 502.3016 0.0014476574 0.0000594690 2267 502.3464 0.0014718648 0.0000604587 2268 502.4449 0.0014460597 0.0000593884 2269 502.5384 0.0016290867 0.0000668941 2270 502.6254 0.0016868656 0.0000692561 2271 502.7107 0.0015552713 0.0000638437 2272 502.7800 0.0013529453 0.0000555315 2273 502.8418 0.0013830346 0.0000567603 2274 502.9228 0.0017557277 0.0000720455 2275 503.1181 0.0014047726 0.0000576243 2276 503.2431 0.0016096245 0.0000660129 2277 503.3451 0.0014127332 0.0000579277 2278 503.3829 0.0013755762 0.0000564003 2279 503.5395 0.0015836280 0.0000649128 2280 503.5855 0.0011806144 0.0000483893 2281 503.7985 0.0014444940 0.0000591826 2282 503.8528 0.0014150264 0.0000579697 2283 503.9712 0.0013819426 0.0000566025 2284 504.1102 0.0015336063 0.0000627990 2285 504.1717 0.0014445961 0.0000591478 2286 504.2189 0.0018201624 0.0000745188 2287 504.3837 0.0014600314 0.0000597574 2288 504.5260 0.0012711420 0.0000520133 2289 504.5527 0.0012925259 0.0000528858 2290 504.6247 0.0013631269 0.0000557674 2291 504.7870 0.0014238661 0.0000582356 2292 504.8273 0.0014515209 0.0000593624 2293 504.8880 0.0013414539 0.0000548552 2294 505.0336 0.0016462414 0.0000673013 2295 505.1484 0.0014759639 0.0000603278 2296 505.3173 0.0015426759 0.0000630357 2297 505.3635 0.0016322788 0.0000666915 2298 505.4019 0.0017172155 0.0000701571 2299 505.4189 0.0015772863 0.0000644383 2300 505.4640 0.0017655006 0.0000721218 2301 505.4740 0.0018560399 0.0000758191 2302 505.6554 0.0014904047 0.0000608634 2303 505.7749 0.0018230170 0.0000744304 2304 505.8840 0.0017925996 0.0000731744 2305 505.9729 0.0013554705 0.0000553220 2306 506.0413 0.0019513692 0.0000796332 2307 506.1047 0.0016014931 0.0000653478 2308 506.2230 0.0016199478 0.0000660870 2309 506.2555 0.0012025118 0.0000490545 2310 506.3764 0.0015360095 0.0000626456 2311 506.5469 0.0011218955 0.0000457423 2312 506.6824 0.0012938501 0.0000527406 2313 506.7567 0.0013321617 0.0000542951 2314 506.8156 0.0012142849 0.0000494856 2315 506.9488 0.0014750635 0.0000600989 2316 506.9870 0.0013198383 0.0000537708 2317 507.0589 0.0015045317 0.0000612875 2318 507.2064 0.0013132952 0.0000534834 2319 507.3365 0.0013696169 0.0000557642 2320 507.4274 0.0014237512 0.0000579589 2321 507.4621 0.0009646550 0.0000392674 2322 507.5741 0.0014697389 0.0000598154 2323 507.6264 0.0017588733 0.0000715760 2324 507.7496 0.0010336093 0.0000420527 2325 507.8595 0.0012366100 0.0000503020 2326 507.9150 0.0013496550 0.0000548950 2327 507.9843 0.0016195680 0.0000658651 2328 508.0095 0.0016419889 0.0000667740 2329 508.1148 0.0014610351 0.0000594041 2330 508.1663 0.0012335410 0.0000501498 2331 508.3396 0.0011305806 0.0000459498 2332 508.3601 0.0013475649 0.0000547666 2333 508.4210 0.0011831897 0.0000480810 2334 508.5282 0.0012901385 0.0000524170 2335 508.6598 0.0015645829 0.0000635526 2336 508.7901 0.0015441246 0.0000627070 2337 508.8783 0.0015870960 0.0000644419 2338 509.0184 0.0013937012 0.0000565753 2339 509.0619 0.0013904266 0.0000564380 2340 509.1509 0.0014305241 0.0000580564 2341 509.2202 0.0013976088 0.0000567135 2342 509.3360 0.0013303914 0.0000539748 2343 509.4108 0.0010645951 0.0000431855 2344 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538.1395 0.0009371061 0.0000360731 2695 538.2835 0.0008488339 0.0000326664 2696 538.4266 0.0007344795 0.0000282581 2697 538.4882 0.0008813444 0.0000339046 2698 538.6034 0.0007835267 0.0000301351 2699 538.7171 0.0009184916 0.0000353185 2700 538.7703 0.0009288548 0.0000357135 2701 538.8582 0.0009737836 0.0000374348 2702 538.9450 0.0007602043 0.0000292195 2703 538.9990 0.0008551227 0.0000328645 2704 539.1236 0.0007841415 0.0000301295 2705 539.1758 0.0008766073 0.0000336791 2706 539.3108 0.0007412361 0.0000284710 2707 539.3639 0.0010178302 0.0000390911 2708 539.4174 0.0008607134 0.0000330535 2709 539.4387 0.0009594326 0.0000368431 2710 539.5221 0.0009123471 0.0000350295 2711 539.6075 0.0008835304 0.0000339177 2712 539.7813 0.0009021026 0.0000346194 2713 539.8655 0.0008748749 0.0000335692 2714 540.0233 0.0010081852 0.0000386730 2715 540.1257 0.0008649091 0.0000331707 2716 540.1793 0.0008682076 0.0000332939 2717 540.3263 0.0008474360 0.0000324884 2718 540.3505 0.0007698027 0.0000295108 2719 540.3984 0.0009277856 0.0000355640 2720 540.4840 0.0007453758 0.0000285672 2721 540.5226 0.0007296915 0.0000279641 2722 540.6481 0.0008485358 0.0000325109 2723 540.7504 0.0007592231 0.0000290834 2724 540.9097 0.0007936464 0.0000303930 2725 540.9897 0.0007401502 0.0000283401 2726 541.0639 0.0008820460 0.0000337686 2727 541.1332 0.0007749061 0.0000296629 2728 541.3167 0.0006608202 0.0000252871 2729 541.3362 0.0009149542 0.0000350106 2730 541.3649 0.0007294495 0.0000279108 2731 541.5929 0.0007077485 0.0000270688 2732 541.6537 0.0007958700 0.0000304357 2733 541.7690 0.0007086595 0.0000270947 2734 541.8337 0.0007464536 0.0000285363 2735 541.9427 0.0007062372 0.0000269933 2736 541.9948 0.0007791731 0.0000297781 2737 542.0590 0.0006465977 0.0000247084 2738 542.1488 0.0006489034 0.0000247924 2739 542.1953 0.0007165083 0.0000273729 2740 542.4121 0.0008054463 0.0000307581 2741 542.4413 0.0007324560 0.0000279693 2742 542.5990 0.0009792201 0.0000373810 2743 542.6738 0.0007290578 0.0000278273 2744 542.8557 0.0008001143 0.0000305291 2745 542.9554 0.0008801593 0.0000335770 2746 543.0461 0.0007868814 0.0000300134 2747 543.0702 0.0007518469 0.0000286758 2748 543.1874 0.0006360197 0.0000242528 2749 543.2857 0.0006934970 0.0000264396 2750 543.3915 0.0006832368 0.0000260433 2751 543.5086 0.0007335159 0.0000279536 2752 543.6016 0.0006736019 0.0000256659 2753 543.6617 0.0007213249 0.0000274811 2754 543.8037 0.0007345967 0.0000279793 2755 543.9006 0.0006319782 0.0000240664 2756 543.9453 0.0007552336 0.0000287576 2757 544.1123 0.0006761201 0.0000257371 2758 544.2382 0.0007601977 0.0000289307 2759 544.3013 0.0008155747 0.0000310345 2760 544.4576 0.0008911533 0.0000339005 2761 544.4774 0.0006898717 0.0000262425 2762 544.6199 0.0004941037 0.0000187905 2763 544.6758 0.0005768734 0.0000219359 2764 544.7489 0.0006854387 0.0000260605 2765 544.8716 0.0006192962 0.0000235403 2766 544.9843 0.0008118563 0.0000308533 2767 545.0886 0.0006990460 0.0000265609 2768 545.2264 0.0006711411 0.0000254940 2769 545.2921 0.0006316126 0.0000239895 2770 545.5016 0.0006332429 0.0000240419 2771 545.5084 0.0007971202 0.0000302633 2772 545.6053 0.0007139461 0.0000271006 2773 545.6740 0.0006143720 0.0000233179 2774 545.7260 0.0006802675 0.0000258163 2775 545.7838 0.0007531499 0.0000285791 2776 545.8635 0.0006426841 0.0000243837 2777 545.9246 0.0006977146 0.0000264685 2778 545.9968 0.0005974165 0.0000226605 2779 546.1998 0.0006428796 0.0000243757 2780 546.2837 0.0005890890 0.0000223326 2781 546.3330 0.0005108218 0.0000193636 2782 546.3750 0.0005811270 0.0000220269 2783 546.5973 0.0005782295 0.0000219079 2784 546.6540 0.0004630158 0.0000175408 2785 546.7800 0.0004983973 0.0000188767 2786 546.8340 0.0006061005 0.0000229536 2787 547.1193 0.0007472178 0.0000282826 2788 547.1736 0.0006269812 0.0000237291 2789 547.3607 0.0006437833 0.0000243564 2790 547.3962 0.0006157375 0.0000232938 2791 547.5342 0.0005362579 0.0000202817 2792 547.5911 0.0007336343 0.0000277437 2793 547.6232 0.0006639991 0.0000251088 2794 547.7501 0.0006388663 0.0000241526 2795 547.8214 0.0005705673 0.0000215676 2796 547.9070 0.0006440361 0.0000243408 2797 548.0671 0.0005638448 0.0000213036 2798 548.1419 0.0005414209 0.0000204535 2799 548.2697 0.0006582263 0.0000248601 2800 548.3563 0.0006525325 0.0000246410 2801 548.4172 0.0006269400 0.0000236718 2802 548.5553 0.0006627474 0.0000250173 2803 548.6549 0.0005757406 0.0000217289 2804 548.7386 0.0006209566 0.0000234316 2805 548.7935 0.0006992838 0.0000263845 2806 548.8911 0.0006630253 0.0000250118 2807 548.9621 0.0005934965 0.0000223859 2808 549.1892 0.0006061640 0.0000228539 2809 549.2519 0.0005773197 0.0000217638 2810 549.4321 0.0006524052 0.0000245860 2811 549.4997 0.0005122808 0.0000193029 2812 549.6130 0.0005154929 0.0000194198 2813 549.7114 0.0004870540 0.0000183450 2814 549.8060 0.0005970404 0.0000224836 2815 549.8866 0.0005494720 0.0000206891 2816 549.9680 0.0006629106 0.0000249565 2817 550.1007 0.0006012248 0.0000226285 2818 550.2478 0.0006349553 0.0000238914 2819 550.2890 0.0005858319 0.0000220413 2820 550.3556 0.0005537572 0.0000208319 2821 550.5645 0.0006619302 0.0000248914 2822 550.5980 0.0006638892 0.0000249634 2823 550.7621 0.0006777291 0.0000254759 2824 550.8507 0.0004935775 0.0000185505 2825 550.9414 0.0006169829 0.0000231845 2826 550.9795 0.0006695538 0.0000251582 2827 551.0835 0.0006153849 0.0000231183 2828 551.2013 0.0005702830 0.0000214191 2829 551.3033 0.0005902864 0.0000221661 2830 551.3782 0.0005454854 0.0000204808 2831 551.6090 0.0004276279 0.0000160487 2832 551.6771 0.0005956736 0.0000223525 2833 551.9531 0.0005151586 0.0000193210 2834 552.0645 0.0005816922 0.0000218118 2835 552.1841 0.0005868869 0.0000220015 2836 552.3575 0.0006188339 0.0000231915 2837 552.3916 0.0006380451 0.0000239099 2838 552.4868 0.0005746598 0.0000215307 2839 552.5647 0.0005554661 0.0000208085 2840 552.6877 0.0005148275 0.0000192816 2841 552.7294 0.0005112654 0.0000191467 2842 552.9029 0.0005729813 0.0000214508 2843 553.0244 0.0004781358 0.0000178959 2844 553.1615 0.0004488847 0.0000167967 2845 553.4762 0.0004433370 0.0000165792 2846 553.5310 0.0006694083 0.0000250308 2847 553.5877 0.0005942444 0.0000222178 2848 553.6785 0.0005372151 0.0000200821 2849 553.8734 0.0005906491 0.0000220714 2850 553.9310 0.0004634144 0.0000173150 2851 554.0895 0.0005149392 0.0000192343 2852 554.2488 0.0005363319 0.0000200273 2853 554.3039 0.0004394847 0.0000164092 2854 554.3129 0.0004890391 0.0000182591 2855 554.5366 0.0005338530 0.0000199237 2856 554.6574 0.0005788015 0.0000215963 2857 554.7519 0.0004927475 0.0000183821 2858 554.8494 0.0005294487 0.0000197476 2859 555.1208 0.0003756362 0.0000140033 2860 555.2245 0.0003948518 0.0000147168 2861 555.4053 0.0004189497 0.0000156095 2862 555.5046 0.0003929595 0.0000146384 2863 555.6094 0.0004296192 0.0000160008 2864 555.7710 0.0004514326 0.0000168080 2865 555.8872 0.0006211285 0.0000231211 2866 555.9217 0.0005527823 0.0000205756 2867 556.0172 0.0005175030 0.0000192589 2868 556.2744 0.0003055012 0.0000113637 2869 556.3843 0.0005405972 0.0000201042 2870 556.5348 0.0003861474 0.0000143563 2871 556.6266 0.0003890678 0.0000144623 2872 556.6712 0.0005197525 0.0000193184 2873 556.8366 0.0003277759 0.0000121791 2874 557.0711 0.0004081197 0.0000151576 2875 557.1988 0.0004424152 0.0000164273 2876 557.3382 0.0004029932 0.0000149595 2877 557.4811 0.0003237400 0.0000120143 2878 557.5869 0.0004097079 0.0000152015 2879 557.6868 0.0003391903 0.0000125827 2880 557.8202 0.0003565499 0.0000132232 2881 557.9213 0.0003576398 0.0000132611 2882 558.0858 0.0002663934 0.0000098746 2883 558.2187 0.0002726861 0.0000101053 2884 558.3190 0.0004747073 0.0000175884 2885 558.3810 0.0003119535 0.0000115569 2886 558.5127 0.0003878443 0.0000143647 2887 558.7251 0.0003191844 0.0000118169 2888 558.7854 0.0001896576 0.0000070207 2889 558.9952 0.0003701609 0.0000136971 2890 559.0415 0.0002828216 0.0000104643 2891 559.4008 0.0002401577 0.0000088796 2892 559.6899 0.0002935495 0.0000108477 2893 559.7764 0.0002619250 0.0000096774 2894 559.8627 0.0002846045 0.0000105136 2895 559.9170 0.0002417022 0.0000089278 2896 560.5455 0.0001295515 0.0000047795 2897 560.8468 0.0003223280 0.0000118846 2898 561.1169 0.0002754239 0.0000101499 2899 561.3206 0.0003843318 0.0000141579 2900 561.5190 0.0002610712 0.0000096135 2901 561.7877 0.0002290336 0.0000084294 2902 561.8004 0.0002834673 0.0000104326 2903 561.8830 0.0002888086 0.0000106275 2904 562.2767 0.0002556885 0.0000094016 2905 562.7119 0.0001477511 0.0000054282 2906 562.7526 0.0002829634 0.0000103949 2907 563.0170 0.0003176216 0.0000116621 2908 563.2372 0.0002494437 0.0000091549 2909 563.3491 0.0002180555 0.0000080012 2910 563.5010 0.0002173719 0.0000079738 2911 563.8453 0.0001500644 0.0000055011 2912 563.9965 0.0002512179 0.0000092065 2913 564.2352 0.0002989582 0.0000109510 2914 564.3619 0.0002259677 0.0000082753 2915 564.7494 0.0001963449 0.0000071850 2916 564.9012 0.0002952942 0.0000108028 2917 565.0449 0.0001362897 0.0000049845 2918 565.2628 0.0001997324 0.0000073017 2919 565.6499 0.0001315135 0.0000048042 2920 565.7440 0.0001393087 0.0000050880 2921 565.9223 0.0002076629 0.0000075819 2922 566.0082 0.0001930863 0.0000070486 2923 566.2248 0.0001303893 0.0000047578 2924 566.3579 0.0002215552 0.0000080823 2925 566.6375 0.0001867499 0.0000068089 2926 566.9295 0.0002137080 0.0000077874 2927 567.2660 0.0002093910 0.0000076251 2928 567.4588 0.0001482002 0.0000053948 2929 567.6383 0.0000995191 0.0000036214 2930 567.9689 0.0000903826 0.0000032868 2931 568.0828 0.0001087844 0.0000039551 2932 569.3581 0.0001967434 0.0000071354 2933 569.4709 0.0001372678 0.0000049772 2934 569.7069 0.0001071233 0.0000038824 2935 570.1940 0.0001911242 0.0000069203 2936 570.5256 0.0001039257 0.0000037605 2937 571.0942 0.0001079691 0.0000039025 2938 571.5591 0.0001531912 0.0000055320 2939 571.6204 0.0001382951 0.0000049935 2940 572.0036 0.0000727509 0.0000026249 2941 572.1406 0.0001750764 0.0000063151 2942 573.1148 0.0000811868 0.0000029229 2943 573.2226 0.0001212663 0.0000043649 2944 573.5382 0.0000466359 0.0000016776 2945 573.9882 0.0000126942 0.0000004562 2946 574.5474 0.0001514185 0.0000054360 2947 574.8314 0.0000550857 0.0000019765 2948 575.1014 0.0000309743 0.0000011108 2949 575.2400 0.0001160380 0.0000041602 2950 577.1765 0.0000234717 0.0000008383 2951 577.3329 0.0000209296 0.0000007473 2952 577.9177 0.0000351211 0.0000012525 2953 578.1717 0.0000285968 0.0000010193 2954 578.3458 0.0000309592 0.0000011032 2955 578.8609 0.0000419603 0.0000014936 2956 579.2009 0.0001501426 0.0000053409 2957 579.5414 0.0000554908 0.0000019726 2958 580.0300 0.0001896941 0.0000067368 2959 580.7652 0.0000805429 0.0000028562 2960 581.3150 0.0001670351 0.0000059170 2961 581.5260 0.0001363156 0.0000048268 2962 581.6847 0.0000128290 0.0000004541 2963 581.9327 0.0001864213 0.0000065956 2964 582.8092 0.0000716279 0.0000025298 2965 583.0994 0.0000054031 0.0000001907 2966 583.2104 0.0000566671 0.0000019998 2967 583.6311 0.0000434442 0.0000015319 2968 584.4027 0.0000838077 0.0000029506 2969 586.3980 0.0000720957 0.0000025282 2970 586.5702 0.0000168680 0.0000005913 2971 586.9759 0.0000676221 0.0000023686 2972 587.4997 0.0000663854 0.0000023228 2973 588.1474 0.0000535395 0.0000018709 2974 588.6736 0.0000083598 0.0000002918 2975 589.8122 0.0000345904 0.0000012047 2976 591.5334 0.0000760858 0.0000026408 2977 591.5707 0.0000014398 0.0000000500 2978 592.2660 0.0000378727 0.0000013125 2979 593.5482 0.0000609334 0.0000021063 2980 593.6701 0.0000236143 0.0000008161 2981 593.9430 0.0000777513 0.0000026855 2982 594.6927 0.0001254346 0.0000043259 2983 595.3207 0.0001567928 0.0000054005 2984 596.1195 0.0000800381 0.0000027524 2985 596.7884 0.0000637081 0.0000021878 2986 597.2516 0.0000400552 0.0000013743 2987 597.6770 0.0000026569 0.0000000911 2988 598.2841 0.0000865601 0.0000029636 2989 598.8973 0.0000346750 0.0000011857 2990 599.9654 0.0000078442 0.0000002676 2991 603.8760 0.0000076108 0.0000002576 2992 606.7315 0.0000000027 0.0000000001 2993 615.9407 0.0000000013 0.0000000000 2994 619.7280 0.0000000115 0.0000000004 2995 621.6362 0.0000000323 0.0000000011 2996 621.7475 0.0000001112 0.0000000036 2997 622.6246 0.0000001321 0.0000000043 2998 625.5959 0.0000000010 0.0000000000 2999 630.4897 0.0000000009 0.0000000000 3000 630.9423 0.0000000007 0.0000000000 -------------------------------------------------------------------------------- Thermal conductivity (Allen-Feldman) = 0.880624 W/(m.K) Thermal conductivity (propagation) = 0.619465 W/(m.K) -------------------------------------------------------------------------------- Thermal conductivity (total) = 1.500088 W/(m.K) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 300.000 K -------------------------------------------------------------------------------- Zero point energy = 64.416004 eV Entropy = 0.196111 eV/K = 18921.737652 J/(mol.K) Helmholtz free-energy = -4068.267883 eV = -392525.627204 kJmol-1 Free energy (equipartition) = -4078.670712 eV - T*S (equipartition) = -49.219933 eV Uvib (equipartition) = 77.478469 eV Mean kinetic energy = 48.786150 eV Heat capacity - const volume = 0.201218 eV/K = 19414.481550 J/(mol.K) -------------------------------------------------------------------------------- Phonon density of states : Lorentzian broadening factor = 5.0000 -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 |*************** 0.011 9.98310 | 0.000 19.96621 | 0.000 29.94931 | 0.000 39.93242 |* 0.001 49.91552 |** 0.001 59.89863 |********** 0.007 69.88173 |****** 0.005 79.86484 |************ 0.009 89.84794 |************* 0.009 99.83105 |*************************** 0.019 109.81415 |********************** 0.015 119.79726 |********************* 0.015 129.78036 |******************************** 0.023 139.76347 |************************************ 0.025 149.74657 |******************************************* 0.031 159.72968 |****************************************** 0.029 169.71278 |************************************** 0.027 179.69589 |*************************************** 0.027 189.67899 |************************************* 0.026 199.66210 |******************************** 0.023 209.64520 |****************************** 0.021 219.62831 |************************ 0.017 229.61141 |********************** 0.016 239.59452 |********** 0.007 249.57762 |*** 0.002 259.56073 |************ 0.009 269.54383 |********* 0.007 279.52694 |******* 0.005 289.51004 |************** 0.010 299.49315 |*************** 0.011 309.47625 |******************* 0.014 319.45936 |*********************** 0.016 329.44246 |******************** 0.014 339.42557 |****************** 0.013 349.40867 |************************* 0.018 359.39178 |******************** 0.014 369.37488 |*********** 0.008 379.35799 |************************ 0.017 389.34109 |****************** 0.013 399.32420 |********************* 0.015 409.30730 |***************** 0.012 419.29041 |********************* 0.015 429.27351 |***************************** 0.021 439.25662 |************************** 0.019 449.23972 |*********************** 0.016 459.22283 |******************************* 0.022 469.20593 |***************************** 0.021 479.18904 |*********************************** 0.025 489.17214 |***************************************** 0.029 499.15525 |*************************************************** 0.036 509.13835 |****************************************************** 0.038 519.12145 |****************************************************** 0.038 529.10456 |************************************************************ 0.042 539.08766 |********************************************************* 0.040 549.07077 |***************************************** 0.029 559.05387 |****************************** 0.021 569.03698 |****** 0.005 579.02008 |************ 0.009 589.00319 |*** 0.003 598.98629 |******** 0.006 608.96940 | 0.000 618.95250 | 0.000 628.93561 | 0.000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.000051 0.000685 -0.002528 0.000000 3 Si c 0.002675 0.002250 0.000686 0.000000 4 Si c 0.002051 -0.000006 -0.001686 0.000000 5 Si c 0.002760 -0.000434 0.001814 0.000000 6 Si c 0.001974 -0.000326 0.000461 0.000000 7 Si c 0.002044 0.000081 0.002849 0.000000 8 Si c 0.001539 -0.001936 -0.001270 0.000000 9 Si c 0.000713 0.000170 -0.002727 0.000000 10 Si c 0.000237 0.001000 0.000287 0.000000 11 Si c 0.000516 0.000605 -0.003245 0.000000 12 Si c 0.001617 -0.001295 -0.000048 0.000000 13 Si c 0.001843 -0.000491 0.001424 0.000000 14 Si c 0.000530 0.000824 0.001291 0.000000 15 Si c 0.003191 0.002656 0.000534 0.000000 16 Si c 0.001382 0.000477 -0.000793 0.000000 17 Si c 0.000580 -0.001148 -0.000077 0.000000 18 Si c -0.000382 -0.000672 0.001067 0.000000 19 Si c 0.001757 -0.000094 0.001108 0.000000 20 Si c -0.000064 -0.000397 0.001524 0.000000 21 Si c 0.000128 -0.000838 0.000869 0.000000 22 Si c -0.002182 0.001479 -0.001118 0.000000 23 Si c 0.001013 0.000520 -0.001313 0.000000 24 Si c 0.000051 0.000281 0.000339 0.000000 25 Si c 0.001095 0.002272 0.001269 0.000000 26 Si c 0.001166 -0.002864 0.000522 0.000000 27 Si c 0.000651 0.000202 0.000675 0.000000 28 Si c 0.001110 0.000408 -0.001223 0.000000 29 Si c 0.004010 0.002980 0.000452 0.000000 30 Si c 0.000473 0.001187 -0.001111 0.000000 31 Si c 0.000158 0.000100 0.000226 0.000000 32 Si c 0.001060 -0.000321 -0.001024 0.000000 33 Si c 0.002145 0.000764 0.000468 0.000000 34 Si c 0.001320 -0.000929 -0.000228 0.000000 35 Si c 0.001350 0.003737 -0.000366 0.000000 36 Si c -0.000101 0.003993 -0.000196 0.000000 37 Si c 0.000474 0.000569 -0.002496 0.000000 38 Si c -0.000126 -0.000573 0.000281 0.000000 39 Si c 0.000981 -0.004142 0.000602 0.000000 40 Si c 0.001687 -0.000636 -0.000449 0.000000 41 Si c 0.001414 0.000786 0.000709 0.000000 42 Si c -0.000576 -0.002108 -0.001148 0.000000 43 Si c 0.002342 0.001330 0.001245 0.000000 44 Si c 0.000525 -0.000380 -0.000807 0.000000 45 Si c 0.001020 0.000410 -0.001560 0.000000 46 Si c 0.000920 0.001334 0.000630 0.000000 47 Si c 0.001800 0.000296 -0.001301 0.000000 48 Si c 0.001000 -0.001101 0.000335 0.000000 49 Si c 0.004739 -0.000234 0.000417 0.000000 50 Si c 0.002503 0.000488 -0.001755 0.000000 51 Si c 0.001430 -0.000270 0.000378 0.000000 52 Si c -0.000865 0.001227 -0.001661 0.000000 53 Si c 0.000843 -0.000598 0.000643 0.000000 54 Si c -0.000221 -0.001279 0.000197 0.000000 55 Si c 0.003578 -0.000770 0.000784 0.000000 56 Si c 0.001139 0.001551 -0.000190 0.000000 57 Si c 0.000663 0.002387 -0.001033 0.000000 58 Si c -0.002042 -0.000066 0.000291 0.000000 59 Si c 0.001240 -0.001727 0.000476 0.000000 60 Si c 0.001294 0.000929 0.000283 0.000000 61 Si c 0.001421 0.002315 0.000669 0.000000 62 Si c 0.001671 -0.001189 -0.000360 0.000000 63 Si c -0.000023 0.000090 -0.000087 0.000000 64 Si c 0.001335 0.000979 -0.000490 0.000000 65 Si c -0.000173 -0.001037 -0.000443 0.000000 66 Si c 0.000579 0.000066 -0.000248 0.000000 67 Si c -0.001217 -0.000954 -0.001575 0.000000 68 Si c -0.000209 -0.001127 -0.002172 0.000000 69 Si c 0.001145 -0.000209 0.000683 0.000000 70 Si c 0.000022 -0.000072 0.000874 0.000000 71 Si c 0.002301 -0.000540 -0.000941 0.000000 72 Si c 0.001704 -0.000675 -0.002982 0.000000 73 Si c 0.002033 0.001726 -0.002379 0.000000 74 Si c -0.000348 0.000234 -0.000479 0.000000 75 Si c 0.000008 0.000352 0.000359 0.000000 76 Si c -0.000161 0.000625 -0.000425 0.000000 77 Si c 0.001575 0.001920 0.001090 0.000000 78 Si c -0.000180 -0.000379 0.000378 0.000000 79 Si c 0.000552 0.000566 -0.000021 0.000000 80 Si c -0.000132 0.000782 -0.000572 0.000000 81 Si c 0.001415 0.002047 0.000366 0.000000 82 Si c 0.001868 -0.001453 -0.000591 0.000000 83 Si c 0.001853 -0.000846 -0.000932 0.000000 84 Si c 0.001908 -0.000116 -0.001639 0.000000 85 Si c 0.002450 -0.001542 -0.000083 0.000000 86 Si c 0.002219 0.001385 -0.000033 0.000000 87 Si c 0.002896 0.002321 -0.000599 0.000000 88 Si c 0.000932 0.001717 0.000107 0.000000 89 Si c 0.002878 -0.000396 0.001725 0.000000 90 Si c -0.000223 0.000987 0.000077 0.000000 91 Si c 0.000763 -0.001189 -0.000965 0.000000 92 Si c -0.001323 -0.002581 0.001408 0.000000 93 Si c 0.001953 0.000930 0.000590 0.000000 94 Si c -0.001435 0.001970 0.000202 0.000000 95 Si c 0.002370 0.000122 -0.001784 0.000000 96 Si c 0.000977 0.000036 -0.001039 0.000000 97 Si c 0.000628 -0.000005 -0.001522 0.000000 98 Si c 0.000616 0.000735 -0.000409 0.000000 99 Si c -0.000500 -0.000677 -0.004208 0.000000 100 Si c 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-0.002416 0.000000 791 Si c 0.001991 -0.000541 0.000642 0.000000 792 Si c 0.001439 -0.000530 0.000155 0.000000 793 Si c -0.000328 0.000528 0.000447 0.000000 794 Si c -0.000003 0.000989 -0.000390 0.000000 795 Si c 0.001202 -0.003428 -0.000617 0.000000 796 Si c 0.002483 -0.001830 0.000929 0.000000 797 Si c 0.001823 0.000848 -0.002705 0.000000 798 Si c 0.000645 0.000567 0.000134 0.000000 799 Si c -0.000360 0.001797 -0.003339 0.000000 800 Si c 0.001359 -0.000318 -0.000496 0.000000 801 Si c 0.001301 0.000677 0.000040 0.000000 802 Si c 0.001294 -0.001432 -0.000339 0.000000 803 Si c -0.000725 -0.000627 -0.000147 0.000000 804 Si c 0.000767 -0.000976 -0.000315 0.000000 805 Si c 0.002087 -0.002063 -0.001783 0.000000 806 Si c 0.001384 0.001646 -0.001223 0.000000 807 Si c -0.000006 0.000870 -0.000618 0.000000 808 Si c 0.001698 -0.000600 -0.000479 0.000000 809 Si c 0.001718 0.000428 -0.001124 0.000000 810 Si c 0.003449 -0.000221 0.000765 0.000000 811 Si c 0.000881 -0.000666 -0.000798 0.000000 812 Si c -0.001822 -0.000651 -0.001582 0.000000 813 Si c 0.000593 0.000498 -0.000023 0.000000 814 Si c 0.000669 0.001356 -0.000455 0.000000 815 Si c 0.001603 -0.001747 -0.000181 0.000000 816 Si c 0.000926 0.000508 0.002718 0.000000 817 Si c 0.002792 0.000398 0.001615 0.000000 818 Si c -0.000908 -0.001833 -0.000568 0.000000 819 Si c 0.001674 -0.000018 -0.000409 0.000000 820 Si c 0.000320 -0.000715 -0.000908 0.000000 821 Si c 0.001991 0.001932 0.000632 0.000000 822 Si c 0.000158 0.000964 -0.000415 0.000000 823 Si c 0.000290 -0.000949 -0.002003 0.000000 824 Si c -0.000398 -0.000217 -0.000873 0.000000 825 Si c 0.001121 0.000980 -0.000547 0.000000 826 Si c 0.001851 0.000806 0.000661 0.000000 827 Si c -0.001444 0.000833 -0.001552 0.000000 828 Si c 0.002375 -0.000473 -0.000769 0.000000 829 Si c 0.001085 -0.001449 -0.001999 0.000000 830 Si c 0.000048 0.002407 -0.000210 0.000000 831 Si c 0.002294 0.000052 0.000392 0.000000 832 Si c 0.000927 0.003207 0.000802 0.000000 833 Si c 0.002397 -0.002475 -0.000378 0.000000 834 Si c 0.002029 0.002364 -0.001221 0.000000 835 Si c 0.003064 0.001742 0.001274 0.000000 836 Si c -0.000495 0.000780 -0.001464 0.000000 837 Si c -0.000532 0.001778 -0.000905 0.000000 838 Si c 0.003265 -0.000894 -0.000422 0.000000 839 Si c 0.003781 -0.001348 0.000072 0.000000 840 Si c -0.000169 -0.000861 0.000776 0.000000 841 Si c 0.000491 -0.000988 0.001200 0.000000 842 Si c 0.001052 0.001666 0.000164 0.000000 843 Si c 0.000235 -0.000199 -0.001055 0.000000 844 Si c 0.003322 -0.000019 0.000622 0.000000 845 Si c 0.001006 -0.000334 0.000584 0.000000 846 Si c -0.000336 0.001930 -0.001894 0.000000 847 Si c 0.001310 -0.000714 0.001255 0.000000 848 Si c 0.000639 -0.000475 0.000255 0.000000 849 Si c -0.000116 0.000632 -0.001313 0.000000 850 Si c 0.000841 -0.000965 -0.001696 0.000000 851 Si c 0.001746 0.000187 0.000643 0.000000 852 Si c 0.001102 -0.001685 -0.003100 0.000000 853 Si c 0.001160 -0.000720 -0.000508 0.000000 854 Si c -0.001027 0.000121 -0.001401 0.000000 855 Si c 0.002082 0.000640 0.000061 0.000000 856 Si c 0.002101 0.001029 -0.001938 0.000000 857 Si c 0.000890 -0.001026 0.000889 0.000000 858 Si c 0.000424 -0.000536 -0.000773 0.000000 859 Si c 0.002270 0.000700 -0.002109 0.000000 860 Si c 0.001299 -0.000689 -0.000555 0.000000 861 Si c 0.000672 -0.000337 -0.001871 0.000000 862 Si c 0.001157 -0.000864 -0.000555 0.000000 863 Si c 0.000267 0.001905 -0.001692 0.000000 864 Si c 0.003374 -0.001779 -0.001182 0.000000 865 Si c 0.001586 -0.000027 -0.001290 0.000000 866 Si c 0.000709 -0.000399 -0.001809 0.000000 867 Si c 0.000646 -0.000888 0.000162 0.000000 868 Si c 0.000616 0.000577 0.001755 0.000000 869 Si c 0.001507 0.000269 -0.000157 0.000000 870 Si c 0.000976 0.002716 -0.000709 0.000000 871 Si c 0.001424 0.002274 -0.000597 0.000000 872 Si c 0.000007 0.000039 0.000641 0.000000 873 Si c 0.000873 -0.000051 -0.001403 0.000000 874 Si c 0.002480 -0.001169 -0.000439 0.000000 875 Si c -0.001093 -0.001173 0.001307 0.000000 876 Si c 0.001447 -0.000088 -0.000078 0.000000 877 Si c -0.001845 0.002027 0.001997 0.000000 878 Si c 0.001524 -0.000329 0.000044 0.000000 879 Si c 0.000038 -0.000775 -0.000497 0.000000 880 Si c 0.001489 0.000961 -0.000822 0.000000 881 Si c 0.001110 0.000865 0.000749 0.000000 882 Si c 0.001079 -0.001709 -0.000180 0.000000 883 Si c -0.003687 0.000151 -0.001667 0.000000 884 Si c 0.001125 0.000772 0.001011 0.000000 885 Si c -0.000142 0.002452 -0.001254 0.000000 886 Si c 0.000081 0.000832 -0.000919 0.000000 887 Si c 0.000537 0.000947 0.001076 0.000000 888 Si c 0.002934 0.001506 0.000692 0.000000 889 Si c -0.000947 0.000910 0.000528 0.000000 890 Si c 0.001036 -0.001014 -0.001866 0.000000 891 Si c 0.001194 -0.000244 -0.001045 0.000000 892 Si c 0.000733 0.000293 -0.000251 0.000000 893 Si c 0.001835 0.001179 -0.001510 0.000000 894 Si c 0.000723 0.000389 -0.000648 0.000000 895 Si c 0.001013 0.002310 -0.000693 0.000000 896 Si c 0.001161 -0.001996 -0.000046 0.000000 897 Si c 0.000951 0.001097 0.000789 0.000000 898 Si c 0.000238 -0.000313 0.000935 0.000000 899 Si c 0.002509 -0.000427 -0.000278 0.000000 900 Si c -0.000263 -0.001329 0.001321 0.000000 901 Si c 0.001271 0.001225 0.001772 0.000000 902 Si c 0.001521 0.001300 -0.001569 0.000000 903 Si c 0.000920 0.001768 0.000407 0.000000 904 Si c 0.000757 -0.000163 0.000157 0.000000 905 Si c 0.000364 0.000797 0.002575 0.000000 906 Si c 0.000459 -0.000330 -0.001707 0.000000 907 Si c 0.001517 0.000145 0.001322 0.000000 908 Si c 0.000425 0.000555 -0.000162 0.000000 909 Si c 0.001118 -0.000924 -0.001407 0.000000 910 Si c 0.001530 -0.000364 -0.001746 0.000000 911 Si c -0.000555 -0.000959 -0.001415 0.000000 912 Si c 0.001031 0.001000 0.001640 0.000000 913 Si c 0.001826 -0.000696 0.003595 0.000000 914 Si c 0.001119 0.001695 0.002343 0.000000 915 Si c 0.000371 -0.000819 -0.000674 0.000000 916 Si c -0.000819 -0.000562 -0.002063 0.000000 917 Si c -0.000124 0.000207 -0.000157 0.000000 918 Si c 0.001770 0.000090 -0.000440 0.000000 919 Si c 0.003082 0.000725 0.001994 0.000000 920 Si c 0.000568 0.001202 -0.001265 0.000000 921 Si c 0.000065 -0.000222 0.000711 0.000000 922 Si c 0.002743 0.000708 -0.002856 0.000000 923 Si c 0.001162 0.001692 -0.000899 0.000000 924 Si c 0.002324 -0.000467 -0.000689 0.000000 925 Si c 0.002033 0.000963 0.001916 0.000000 926 Si c -0.000426 0.000738 -0.001246 0.000000 927 Si c 0.000990 -0.000390 -0.001060 0.000000 928 Si c -0.000986 0.001176 0.000000 0.000000 929 Si c 0.001296 -0.000252 -0.000218 0.000000 930 Si c 0.000596 -0.000252 -0.000759 0.000000 931 Si c 0.001496 0.001341 0.000017 0.000000 932 Si c 0.001613 0.000537 -0.000753 0.000000 933 Si c 0.003440 0.002549 0.001301 0.000000 934 Si c 0.000845 0.002035 0.000073 0.000000 935 Si c 0.003436 0.001087 0.001662 0.000000 936 Si c 0.000329 -0.002545 -0.000413 0.000000 937 Si c 0.000861 -0.000159 -0.000402 0.000000 938 Si c 0.001310 -0.000923 0.001232 0.000000 939 Si c 0.001789 0.001144 -0.002147 0.000000 940 Si c 0.002344 0.000577 0.000369 0.000000 941 Si c 0.001072 0.000596 -0.000103 0.000000 942 Si c 0.002156 0.001953 -0.000372 0.000000 943 Si c -0.000830 -0.000915 -0.001557 0.000000 944 Si c 0.000858 -0.000976 0.000469 0.000000 945 Si c 0.002654 -0.000090 0.000726 0.000000 946 Si c -0.000286 -0.001626 -0.000864 0.000000 947 Si c -0.000320 0.001132 0.000324 0.000000 948 Si c 0.001101 0.000174 -0.000962 0.000000 949 Si c 0.000234 0.000353 -0.002759 0.000000 950 Si c 0.002270 -0.000126 -0.000610 0.000000 951 Si c 0.003437 0.000149 -0.000129 0.000000 952 Si c 0.000871 -0.000765 -0.000023 0.000000 953 Si c 0.000989 -0.001361 -0.000881 0.000000 954 Si c 0.001729 0.002059 -0.000769 0.000000 955 Si c 0.002263 -0.000088 0.000265 0.000000 956 Si c 0.002912 0.001048 -0.001680 0.000000 957 Si c 0.001414 0.000647 -0.000830 0.000000 958 Si c 0.001624 -0.000149 0.004146 0.000000 959 Si c -0.000644 -0.000580 0.001884 0.000000 960 Si c 0.001889 -0.001202 0.000162 0.000000 961 Si c 0.001164 0.000816 -0.000004 0.000000 962 Si c 0.001675 -0.001164 0.000464 0.000000 963 Si c 0.000587 -0.000162 0.001630 0.000000 964 Si c 0.001211 0.001052 -0.000349 0.000000 965 Si c -0.001490 -0.000975 0.000093 0.000000 966 Si c 0.001810 -0.000339 0.000810 0.000000 967 Si c -0.000034 0.002244 0.000016 0.000000 968 Si c 0.000490 -0.000214 0.000401 0.000000 969 Si c 0.002371 0.000222 -0.000819 0.000000 970 Si c 0.004140 0.001206 0.000240 0.000000 971 Si c 0.002288 0.000583 0.000315 0.000000 972 Si c -0.000615 -0.000335 0.001075 0.000000 973 Si c 0.002444 0.000530 0.000245 0.000000 974 Si c 0.001517 0.000044 -0.000567 0.000000 975 Si c 0.001200 0.000579 -0.001445 0.000000 976 Si c 0.001909 -0.001301 0.001109 0.000000 977 Si c 0.001420 0.001162 0.000110 0.000000 978 Si c 0.002611 0.000571 -0.000530 0.000000 979 Si c 0.001118 0.000669 -0.001104 0.000000 980 Si c 0.000569 -0.000581 0.000398 0.000000 981 Si c -0.001922 0.002382 0.001037 0.000000 982 Si c 0.000504 0.001179 -0.000255 0.000000 983 Si c 0.000214 0.000018 -0.000514 0.000000 984 Si c -0.001584 -0.000137 -0.000449 0.000000 985 Si c 0.000089 0.002490 0.000782 0.000000 986 Si c -0.001866 0.000462 -0.000960 0.000000 987 Si c 0.000372 -0.000489 -0.000384 0.000000 988 Si c -0.000270 0.001285 -0.000253 0.000000 989 Si c 0.000617 0.000597 0.000116 0.000000 990 Si c 0.001312 0.001898 0.001037 0.000000 991 Si c -0.003191 -0.001483 0.000887 0.000000 992 Si c -0.000543 0.002106 -0.000349 0.000000 993 Si c 0.002705 0.000496 -0.000546 0.000000 994 Si c 0.001497 -0.000197 -0.000658 0.000000 995 Si c 0.001194 0.000959 -0.000658 0.000000 996 Si c 0.001990 -0.001327 0.000300 0.000000 997 Si c 0.000020 -0.000872 -0.000503 0.000000 998 Si c 0.002764 -0.000797 -0.001665 0.000000 999 Si c -0.000149 -0.001259 0.000413 0.000000 1000 Si c 0.001748 -0.001506 -0.000414 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.007133 0.008857 0.007325 0.000000 -------------------------------------------------------------------------------- Time to end of properties = 20.8503 seconds Peak dynamic memory used = 148.26 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.3232 Calculation of three-body energy and derivatives 1.2532 Calculation of phonons 17.3963 Calculation of scattering 0.0000 -------------------------------------------------------------------------------- Total CPU time 20.8503 -------------------------------------------------------------------------------- Dump file written as example51.res Job Finished at 15:30.36 21st December 2016 ******************************************* gulp < ./example52.gin | tee ./example52.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conv - constant volume calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * thermal - calculate thermal conductivity for final geometry * * broaden_dos - broaden density of states curves * ******************************************************************************** * This is an example of the calculation of the Allen-Feldman * * diffuson contribution to the thermal conductivity in * * amorphous silicon based on one of the structures proposed by * * Barkema and Mousseau, Phys. Rev. Lett., 77, 4358 (1996) * * that has been relaxed using the GULP Stillinger-Weber * * library. The parameters for the thermal conductivity * * calculation come from the work of Larkin and McGaughey * * (submitted), though it should be noted they are for a * * larger 4096 atom system. * ******************************************************************************** Job Started at 15:30.36 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si1000 Number of irreducible atoms/shells = 1000 Total number atoms/shells = 1000 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 27.664000 0.000000 0.000000 0.000000 27.664000 0.000000 0.000000 0.000000 27.664000 Cell parameters (Angstroms/Degrees): a = 27.6640 alpha = 90.0000 b = 27.6640 beta = 90.0000 c = 27.6640 gamma = 90.0000 Initial cell volume = 21171.173331 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.001614 0.678420 0.243440 0.00000 1.000000 2 Si c 0.527492 * 0.671437 * 0.711661 * 0.00000 1.000000 3 Si c 0.721476 * 0.557188 * 0.580195 * 0.00000 1.000000 4 Si c 0.625389 * 0.312288 * 0.623564 * 0.00000 1.000000 5 Si c 0.465535 * 0.463962 * 0.488369 * 0.00000 1.000000 6 Si c 0.324108 * 0.601639 * 0.030714 * 0.00000 1.000000 7 Si c 0.499690 * 0.864956 * 0.971924 * 0.00000 1.000000 8 Si c 0.893523 * 0.819532 * 0.450128 * 0.00000 1.000000 9 Si c 0.022657 * 0.938731 * 0.217748 * 0.00000 1.000000 10 Si c 0.959428 * 0.001370 * 0.982349 * 0.00000 1.000000 11 Si c 0.946909 * 0.871831 * 0.957368 * 0.00000 1.000000 12 Si c 0.889523 * 0.462395 * 0.462259 * 0.00000 1.000000 13 Si c 0.430829 * 0.587423 * 0.419922 * 0.00000 1.000000 14 Si c 0.320074 * 0.101102 * 0.842101 * 0.00000 1.000000 15 Si c 0.799215 * 0.432619 * 0.828411 * 0.00000 1.000000 16 Si c 0.575658 * 0.782168 * 0.290482 * 0.00000 1.000000 17 Si c 0.803159 * 0.621729 * 0.179786 * 0.00000 1.000000 18 Si c 0.199907 * 0.334670 * 0.948341 * 0.00000 1.000000 19 Si c 0.900703 * 0.374025 * 0.185432 * 0.00000 1.000000 20 Si c 0.309376 * 0.468933 * 0.044718 * 0.00000 1.000000 21 Si c 0.915784 * 0.650326 * 0.060092 * 0.00000 1.000000 22 Si c 0.112110 * 0.852488 * 0.254163 * 0.00000 1.000000 23 Si c 0.176755 * 0.092878 * 0.640628 * 0.00000 1.000000 24 Si c 0.368419 * 0.520058 * 0.865525 * 0.00000 1.000000 25 Si c 0.008838 * 0.533459 * 0.699601 * 0.00000 1.000000 26 Si c 0.988532 * 0.344521 * 0.775002 * 0.00000 1.000000 27 Si c 0.465371 * 0.656140 * 0.132299 * 0.00000 1.000000 28 Si c 0.807264 * 0.688003 * 0.336894 * 0.00000 1.000000 29 Si c 0.644908 * 0.121410 * 0.565302 * 0.00000 1.000000 30 Si c 0.994503 * 0.801177 * 0.193920 * 0.00000 1.000000 31 Si c 0.170476 * 0.787744 * 0.514102 * 0.00000 1.000000 32 Si c 0.601428 * 0.683958 * 0.826649 * 0.00000 1.000000 33 Si c 0.607263 * 0.099272 * 0.125461 * 0.00000 1.000000 34 Si c 0.349901 * 0.600367 * 0.447345 * 0.00000 1.000000 35 Si c 0.295916 * 0.218906 * 0.452193 * 0.00000 1.000000 36 Si c 0.565444 * 0.975618 * 0.134182 * 0.00000 1.000000 37 Si c 0.387965 * 0.240707 * 0.731283 * 0.00000 1.000000 38 Si c 0.250538 * 0.976282 * 0.828650 * 0.00000 1.000000 39 Si c 0.789712 * 0.097033 * 0.657852 * 0.00000 1.000000 40 Si c 0.389707 * 0.014202 * 0.049376 * 0.00000 1.000000 41 Si c 0.389368 * 0.256847 * 0.999932 * 0.00000 1.000000 42 Si c 0.389303 * 0.919064 * 0.316836 * 0.00000 1.000000 43 Si c 0.160804 * 0.025633 * 0.356731 * 0.00000 1.000000 44 Si c 0.315305 * 0.677672 * 0.838258 * 0.00000 1.000000 45 Si c 0.042915 * 0.468182 * 0.952443 * 0.00000 1.000000 46 Si c 0.850042 * 0.393390 * 0.713806 * 0.00000 1.000000 47 Si c 0.518494 * 0.279660 * 0.531093 * 0.00000 1.000000 48 Si c 0.239854 * 0.178403 * 0.926640 * 0.00000 1.000000 49 Si c 0.535503 * 0.734810 * 0.934905 * 0.00000 1.000000 50 Si c 0.354915 * 0.178328 * 0.325854 * 0.00000 1.000000 51 Si c 0.045685 * 0.659863 * 0.031814 * 0.00000 1.000000 52 Si c 0.270304 * 0.088559 * 0.054997 * 0.00000 1.000000 53 Si c 0.885056 * 0.720553 * 0.817858 * 0.00000 1.000000 54 Si c 0.009875 * 0.773393 * 0.484198 * 0.00000 1.000000 55 Si c 0.247767 * 0.793184 * 0.403334 * 0.00000 1.000000 56 Si c 0.166016 * 0.888925 * 0.703745 * 0.00000 1.000000 57 Si c 0.064819 * 0.678903 * 0.113611 * 0.00000 1.000000 58 Si c 0.209887 * 0.423287 * 0.343188 * 0.00000 1.000000 59 Si c 0.973813 * 0.431937 * 0.262431 * 0.00000 1.000000 60 Si c 0.839841 * 0.157551 * 0.015125 * 0.00000 1.000000 61 Si c 0.083986 * 0.112918 * 0.543175 * 0.00000 1.000000 62 Si c 0.679271 * 0.025659 * 0.845838 * 0.00000 1.000000 63 Si c 0.295222 * 0.417578 * 0.340253 * 0.00000 1.000000 64 Si c 0.192492 * 0.005448 * 0.624555 * 0.00000 1.000000 65 Si c 0.739415 * 0.787466 * 0.778473 * 0.00000 1.000000 66 Si c 0.253946 * 0.186003 * 0.132024 * 0.00000 1.000000 67 Si c 0.582572 * 0.476247 * 0.583022 * 0.00000 1.000000 68 Si c 0.885749 * 0.254511 * 0.857793 * 0.00000 1.000000 69 Si c 0.999989 * 0.435761 * 0.886471 * 0.00000 1.000000 70 Si c 0.256483 * 0.114412 * 0.663106 * 0.00000 1.000000 71 Si c 0.373565 * 0.628003 * 0.530397 * 0.00000 1.000000 72 Si c 0.496168 * 0.355332 * 0.638532 * 0.00000 1.000000 73 Si c 0.479059 * 0.758193 * 0.057444 * 0.00000 1.000000 74 Si c 0.885926 * 0.119941 * 0.540871 * 0.00000 1.000000 75 Si c 0.949845 * 0.064026 * 0.563072 * 0.00000 1.000000 76 Si c 0.094467 * 0.386252 * 0.390508 * 0.00000 1.000000 77 Si c 0.095196 * 0.851113 * 0.402492 * 0.00000 1.000000 78 Si c 0.273027 * 0.719880 * 0.441653 * 0.00000 1.000000 79 Si c 0.146057 * 0.611635 * 0.285635 * 0.00000 1.000000 80 Si c 0.857801 * 0.956789 * 0.598100 * 0.00000 1.000000 81 Si c 0.250924 * 0.271759 * 0.325143 * 0.00000 1.000000 82 Si c 0.681713 * 0.142643 * 0.776168 * 0.00000 1.000000 83 Si c 0.390826 * 0.683627 * 0.946307 * 0.00000 1.000000 84 Si c 0.527188 * 0.986623 * 0.212635 * 0.00000 1.000000 85 Si c 0.025455 * 0.795208 * 0.668252 * 0.00000 1.000000 86 Si c 0.199936 * 0.655537 * 0.096873 * 0.00000 1.000000 87 Si c 0.971721 * 0.907032 * 0.715786 * 0.00000 1.000000 88 Si c 0.344492 * 0.540606 * 0.293064 * 0.00000 1.000000 89 Si c 0.918326 * 0.117927 * 0.899928 * 0.00000 1.000000 90 Si c 0.869616 * 0.202733 * 0.574955 * 0.00000 1.000000 91 Si c 0.426170 * 0.161565 * 0.087344 * 0.00000 1.000000 92 Si c 0.011556 * 0.446423 * 0.572839 * 0.00000 1.000000 93 Si c 0.722741 * 0.013118 * 0.562703 * 0.00000 1.000000 94 Si c 0.628604 * 0.348885 * 0.743134 * 0.00000 1.000000 95 Si c 0.815956 * 0.506693 * 0.868572 * 0.00000 1.000000 96 Si c 0.640447 * 0.754527 * 0.857352 * 0.00000 1.000000 97 Si c 0.361771 * 0.716296 * 0.718075 * 0.00000 1.000000 98 Si c 0.468019 * 0.343321 * 0.413645 * 0.00000 1.000000 99 Si c 0.915549 * 0.366471 * 0.556371 * 0.00000 1.000000 100 Si c 0.995233 * 0.220465 * 0.954590 * 0.00000 1.000000 101 Si c 0.818593 * 0.419087 * 0.293341 * 0.00000 1.000000 102 Si c 0.544820 * 0.941580 * 0.867428 * 0.00000 1.000000 103 Si c 0.325398 * 0.536407 * 0.616413 * 0.00000 1.000000 104 Si c 0.686550 * 0.826974 * 0.185156 * 0.00000 1.000000 105 Si c 0.645403 * 0.953983 * 0.151347 * 0.00000 1.000000 106 Si c 0.105999 * 0.925209 * 0.211890 * 0.00000 1.000000 107 Si c 0.345081 * 0.356645 * 0.661462 * 0.00000 1.000000 108 Si c 0.408300 * 0.193159 * 0.801537 * 0.00000 1.000000 109 Si c 0.853041 * 0.047028 * 0.100068 * 0.00000 1.000000 110 Si c 0.880585 * 0.669303 * 0.504134 * 0.00000 1.000000 111 Si c 0.501473 * 0.494399 * 0.705544 * 0.00000 1.000000 112 Si c 0.070674 * 0.567249 * 0.266828 * 0.00000 1.000000 113 Si c 0.399765 * 0.253755 * 0.598978 * 0.00000 1.000000 114 Si c 0.464184 * 0.274772 * 0.036887 * 0.00000 1.000000 115 Si c 0.876474 * 0.888682 * 0.305248 * 0.00000 1.000000 116 Si c 0.614921 * 0.525551 * 0.192704 * 0.00000 1.000000 117 Si c 0.718641 * 0.170448 * 0.941899 * 0.00000 1.000000 118 Si c 0.311431 * 0.092944 * 0.532841 * 0.00000 1.000000 119 Si c 0.680859 * 0.688373 * 0.472911 * 0.00000 1.000000 120 Si c 0.319390 * 0.078621 * 0.617414 * 0.00000 1.000000 121 Si c 0.454659 * 0.216859 * 0.540491 * 0.00000 1.000000 122 Si c 0.664296 * 0.559892 * 0.988076 * 0.00000 1.000000 123 Si c 0.972080 * 0.516591 * 0.163393 * 0.00000 1.000000 124 Si c 0.209516 * 0.698767 * 0.593932 * 0.00000 1.000000 125 Si c 0.527888 * 0.247507 * 0.764929 * 0.00000 1.000000 126 Si c 0.088835 * 0.440713 * 0.752918 * 0.00000 1.000000 127 Si c 0.709606 * 0.225464 * 0.139714 * 0.00000 1.000000 128 Si c 0.401226 * 0.505550 * 0.595075 * 0.00000 1.000000 129 Si c 0.748274 * 0.598239 * 0.239933 * 0.00000 1.000000 130 Si c 0.540232 * 0.799656 * 0.773721 * 0.00000 1.000000 131 Si c 0.181186 * 0.403039 * 0.261498 * 0.00000 1.000000 132 Si c 0.533787 * 0.621682 * 0.225887 * 0.00000 1.000000 133 Si c 0.904434 * 0.902642 * 0.549685 * 0.00000 1.000000 134 Si c 0.613520 * 0.823792 * 0.813391 * 0.00000 1.000000 135 Si c 0.193278 * 0.840842 * 0.276884 * 0.00000 1.000000 136 Si c 0.209758 * 0.769495 * 0.014499 * 0.00000 1.000000 137 Si c 0.342990 * 0.077980 * 0.183543 * 0.00000 1.000000 138 Si c 0.111598 * 0.673198 * 0.976461 * 0.00000 1.000000 139 Si c 0.223272 * 0.542483 * 0.409806 * 0.00000 1.000000 140 Si c 0.469479 * 0.571049 * 0.136287 * 0.00000 1.000000 141 Si c 0.343936 * 0.881456 * 0.936428 * 0.00000 1.000000 142 Si c 0.969865 * 0.017149 * 0.490267 * 0.00000 1.000000 143 Si c 0.330592 * 0.351425 * 0.927407 * 0.00000 1.000000 144 Si c 0.139066 * 0.329353 * 0.251686 * 0.00000 1.000000 145 Si c 0.606240 * 0.850965 * 0.399652 * 0.00000 1.000000 146 Si c 0.780066 * 0.308105 * 0.042015 * 0.00000 1.000000 147 Si c 0.079920 * 0.789328 * 0.198997 * 0.00000 1.000000 148 Si c 0.414658 * 0.978286 * 0.374489 * 0.00000 1.000000 149 Si c 0.496502 * 0.070986 * 0.435254 * 0.00000 1.000000 150 Si c 0.267140 * 0.044302 * 0.286157 * 0.00000 1.000000 151 Si c 0.010261 * 0.433221 * 0.022407 * 0.00000 1.000000 152 Si c 0.999876 * 0.327661 * 0.086894 * 0.00000 1.000000 153 Si c 0.556675 * 0.746790 * 0.176912 * 0.00000 1.000000 154 Si c 0.291958 * 0.929137 * 0.131286 * 0.00000 1.000000 155 Si c 0.501839 * 0.514607 * 0.846818 * 0.00000 1.000000 156 Si c 0.893517 * 0.635388 * 0.697573 * 0.00000 1.000000 157 Si c 0.068296 * 0.900673 * 0.060918 * 0.00000 1.000000 158 Si c 0.315909 * 0.304471 * 0.193481 * 0.00000 1.000000 159 Si c 0.042658 * 0.504379 * 0.451136 * 0.00000 1.000000 160 Si c 0.076940 * 0.244501 * 0.956444 * 0.00000 1.000000 161 Si c 0.152507 * 0.748050 * 0.639867 * 0.00000 1.000000 162 Si c 0.201073 * 0.592493 * 0.669315 * 0.00000 1.000000 163 Si c 0.188573 * 0.035132 * 0.483953 * 0.00000 1.000000 164 Si c 0.985745 * 0.257676 * 0.520027 * 0.00000 1.000000 165 Si c 0.462796 * 0.546285 * 0.350712 * 0.00000 1.000000 166 Si c 0.702226 * 0.850819 * 0.966039 * 0.00000 1.000000 167 Si c 0.205706 * 0.558338 * 0.541490 * 0.00000 1.000000 168 Si c 0.396436 * 0.675128 * 0.650884 * 0.00000 1.000000 169 Si c 0.527121 * 0.661193 * 0.358817 * 0.00000 1.000000 170 Si c 0.956210 * 0.258871 * 0.111581 * 0.00000 1.000000 171 Si c 0.420708 * 0.876126 * 0.098142 * 0.00000 1.000000 172 Si c 0.744707 * 0.555562 * 0.437045 * 0.00000 1.000000 173 Si c 0.261777 * 0.647879 * 0.335032 * 0.00000 1.000000 174 Si c 0.054960 * 0.516546 * 0.772250 * 0.00000 1.000000 175 Si c 0.584177 * 0.341145 * 0.227230 * 0.00000 1.000000 176 Si c 0.098683 * 0.760503 * 0.104948 * 0.00000 1.000000 177 Si c 0.652961 * 0.489657 * 0.313918 * 0.00000 1.000000 178 Si c 0.932027 * 0.847107 * 0.813966 * 0.00000 1.000000 179 Si c 0.413309 * 0.656101 * 0.287941 * 0.00000 1.000000 180 Si c 0.921702 * 0.648556 * 0.143995 * 0.00000 1.000000 181 Si c 0.294850 * 0.917203 * 0.680118 * 0.00000 1.000000 182 Si c 0.817357 * 0.759477 * 0.675357 * 0.00000 1.000000 183 Si c 0.553961 * 0.782262 * 0.100567 * 0.00000 1.000000 184 Si c 0.760359 * 0.969011 * 0.111092 * 0.00000 1.000000 185 Si c 0.906113 * 0.054640 * 0.699896 * 0.00000 1.000000 186 Si c 0.789506 * 0.299235 * 0.227269 * 0.00000 1.000000 187 Si c 0.029332 * 0.847937 * 0.945255 * 0.00000 1.000000 188 Si c 0.450252 * 0.667798 * 0.820232 * 0.00000 1.000000 189 Si c 0.630352 * 0.815285 * 0.993501 * 0.00000 1.000000 190 Si c 0.542195 * 0.194813 * 0.210959 * 0.00000 1.000000 191 Si c 0.506913 * 0.927578 * 0.452261 * 0.00000 1.000000 192 Si c 0.393739 * 0.110087 * 0.793645 * 0.00000 1.000000 193 Si c 0.928410 * 0.911648 * 0.876185 * 0.00000 1.000000 194 Si c 0.778612 * 0.035947 * 0.061343 * 0.00000 1.000000 195 Si c 0.369539 * 0.123258 * 0.966810 * 0.00000 1.000000 196 Si c 0.650857 * 0.896261 * 0.632720 * 0.00000 1.000000 197 Si c 0.767639 * 0.743554 * 0.610260 * 0.00000 1.000000 198 Si c 0.590473 * 0.921213 * 0.447707 * 0.00000 1.000000 199 Si c 0.121256 * 0.975875 * 0.587929 * 0.00000 1.000000 200 Si c 0.043954 * 0.646007 * 0.366285 * 0.00000 1.000000 201 Si c 0.131045 * 0.581524 * 0.951405 * 0.00000 1.000000 202 Si c 0.580869 * 0.212740 * 0.703771 * 0.00000 1.000000 203 Si c 0.788791 * 0.733668 * 0.408157 * 0.00000 1.000000 204 Si c 0.126270 * 0.904972 * 0.128192 * 0.00000 1.000000 205 Si c 0.661526 * 0.207503 * 0.449002 * 0.00000 1.000000 206 Si c 0.326212 * 0.384770 * 0.066891 * 0.00000 1.000000 207 Si c 0.972945 * 0.202326 * 0.792213 * 0.00000 1.000000 208 Si c 0.939276 * 0.277679 * 0.668821 * 0.00000 1.000000 209 Si c 0.983197 * 0.191144 * 0.468233 * 0.00000 1.000000 210 Si c 0.469370 * 0.324777 * 0.909388 * 0.00000 1.000000 211 Si c 0.164181 * 0.334851 * 0.809854 * 0.00000 1.000000 212 Si c 0.895204 * 0.802711 * 0.967411 * 0.00000 1.000000 213 Si c 0.003775 * 0.647683 * 0.166222 * 0.00000 1.000000 214 Si c 0.834438 * 0.601744 * 0.756194 * 0.00000 1.000000 215 Si c 0.476243 * 0.941436 * 0.655105 * 0.00000 1.000000 216 Si c 0.508513 * 0.552563 * 0.768388 * 0.00000 1.000000 217 Si c 0.939526 * 0.573352 * 0.032214 * 0.00000 1.000000 218 Si c 0.173970 * 0.117580 * 0.948555 * 0.00000 1.000000 219 Si c 0.139138 * 0.672809 * 0.227050 * 0.00000 1.000000 220 Si c 0.741019 * 0.376056 * 0.865833 * 0.00000 1.000000 221 Si c 0.354100 * 0.805372 * 0.977550 * 0.00000 1.000000 222 Si c 0.409871 * 0.936266 * 0.917765 * 0.00000 1.000000 223 Si c 0.556394 * 0.000280 * 0.347886 * 0.00000 1.000000 224 Si c 0.350248 * 0.323751 * 0.582364 * 0.00000 1.000000 225 Si c 0.627739 * 0.139241 * 0.709805 * 0.00000 1.000000 226 Si c 0.601063 * 0.414485 * 0.474759 * 0.00000 1.000000 227 Si c 0.917754 * 0.517951 * 0.093030 * 0.00000 1.000000 228 Si c 0.220881 * 0.212571 * 0.003174 * 0.00000 1.000000 229 Si c 0.494834 * 0.428124 * 0.824096 * 0.00000 1.000000 230 Si c 0.964137 * 0.731471 * 0.779452 * 0.00000 1.000000 231 Si c 0.277767 * 0.203576 * 0.369395 * 0.00000 1.000000 232 Si c 0.810026 * 0.714898 * 0.489815 * 0.00000 1.000000 233 Si c 0.155175 * 0.439729 * 0.081930 * 0.00000 1.000000 234 Si c 0.029950 * 0.676238 * 0.766527 * 0.00000 1.000000 235 Si c 0.770770 * 0.584668 * 0.511920 * 0.00000 1.000000 236 Si c 0.063064 * 0.980208 * 0.652849 * 0.00000 1.000000 237 Si c 0.618202 * 0.901078 * 0.853894 * 0.00000 1.000000 238 Si c 0.722740 * 0.863990 * 0.049027 * 0.00000 1.000000 239 Si c 0.515541 * 0.223144 * 0.416102 * 0.00000 1.000000 240 Si c 0.802243 * 0.911035 * 0.646578 * 0.00000 1.000000 241 Si c 0.533350 * 0.358031 * 0.858094 * 0.00000 1.000000 242 Si c 0.704497 * 0.277973 * 0.205981 * 0.00000 1.000000 243 Si c 0.187967 * 0.675807 * 0.852410 * 0.00000 1.000000 244 Si c 0.895029 * 0.099860 * 0.046212 * 0.00000 1.000000 245 Si c 0.434204 * 0.465122 * 0.350660 * 0.00000 1.000000 246 Si c 0.252770 * 0.904910 * 0.273055 * 0.00000 1.000000 247 Si c 0.683797 * 0.193897 * 0.260819 * 0.00000 1.000000 248 Si c 0.439270 * 0.137158 * 0.574768 * 0.00000 1.000000 249 Si c 0.811131 * 0.354507 * 0.421538 * 0.00000 1.000000 250 Si c 0.026224 * 0.696991 * 0.572660 * 0.00000 1.000000 251 Si c 0.593876 * 0.511377 * 0.960928 * 0.00000 1.000000 252 Si c 0.109286 * 0.042025 * 0.136923 * 0.00000 1.000000 253 Si c 0.181644 * 0.472018 * 0.006359 * 0.00000 1.000000 254 Si c 0.206919 * 0.849670 * 0.770821 * 0.00000 1.000000 255 Si c 0.430667 * 0.247100 * 0.923563 * 0.00000 1.000000 256 Si c 0.032406 * 0.571687 * 0.187961 * 0.00000 1.000000 257 Si c 0.876973 * 0.019273 * 0.301878 * 0.00000 1.000000 258 Si c 0.882562 * 0.185227 * 0.282139 * 0.00000 1.000000 259 Si c 0.831583 * 0.527986 * 0.112151 * 0.00000 1.000000 260 Si c 0.829638 * 0.648836 * 0.048917 * 0.00000 1.000000 261 Si c 0.764409 * 0.722194 * 0.731696 * 0.00000 1.000000 262 Si c 0.915484 * 0.599874 * 0.885782 * 0.00000 1.000000 263 Si c 0.894976 * 0.057467 * 0.972445 * 0.00000 1.000000 264 Si c 0.717625 * 0.607123 * 0.869388 * 0.00000 1.000000 265 Si c 0.461997 * 0.673640 * 0.051834 * 0.00000 1.000000 266 Si c 0.630907 * 0.768391 * 0.223680 * 0.00000 1.000000 267 Si c 0.273428 * 0.967929 * 0.393068 * 0.00000 1.000000 268 Si c 0.335079 * 0.905817 * 0.755776 * 0.00000 1.000000 269 Si c 0.249140 * 0.722225 * 0.295592 * 0.00000 1.000000 270 Si c 0.197282 * 0.779117 * 0.337463 * 0.00000 1.000000 271 Si c 0.594651 * 0.135823 * 0.341997 * 0.00000 1.000000 272 Si c 0.177297 * 0.395067 * 0.423036 * 0.00000 1.000000 273 Si c 0.775814 * 0.426401 * 0.744633 * 0.00000 1.000000 274 Si c 0.574616 * 0.776309 * 0.423914 * 0.00000 1.000000 275 Si c 0.996585 * 0.350668 * 0.003062 * 0.00000 1.000000 276 Si c 0.799096 * 0.134706 * 0.204842 * 0.00000 1.000000 277 Si c 0.642053 * 0.271366 * 0.696832 * 0.00000 1.000000 278 Si c 0.167378 * 0.617495 * 0.793278 * 0.00000 1.000000 279 Si c 0.321979 * 0.829154 * 0.382946 * 0.00000 1.000000 280 Si c 0.729912 * 0.897086 * 0.592220 * 0.00000 1.000000 281 Si c 0.346058 * 0.349414 * 0.259864 * 0.00000 1.000000 282 Si c 0.973777 * 0.027230 * 0.796178 * 0.00000 1.000000 283 Si c 0.070357 * 0.181938 * 0.156583 * 0.00000 1.000000 284 Si c 0.755195 * 0.037943 * 0.945409 * 0.00000 1.000000 285 Si c 0.077972 * 0.222437 * 0.626084 * 0.00000 1.000000 286 Si c 0.818134 * 0.269221 * 0.539297 * 0.00000 1.000000 287 Si c 0.559314 * 0.456892 * 0.412747 * 0.00000 1.000000 288 Si c 0.146410 * 0.533941 * 0.879580 * 0.00000 1.000000 289 Si c 0.033153 * 0.358436 * 0.857706 * 0.00000 1.000000 290 Si c 0.777447 * 0.916691 * 0.781823 * 0.00000 1.000000 291 Si c 0.378274 * 0.407623 * 0.782721 * 0.00000 1.000000 292 Si c 0.140289 * 0.161441 * 0.593949 * 0.00000 1.000000 293 Si c 0.095267 * 0.739084 * 0.776631 * 0.00000 1.000000 294 Si c 0.846927 * 0.929268 * 0.989569 * 0.00000 1.000000 295 Si c 0.747438 * 0.035752 * 0.705273 * 0.00000 1.000000 296 Si c 0.995608 * 0.503596 * 0.833168 * 0.00000 1.000000 297 Si c 0.643463 * 0.641003 * 0.766778 * 0.00000 1.000000 298 Si c 0.521997 * 0.539141 * 0.007809 * 0.00000 1.000000 299 Si c 0.023683 * 0.264758 * 0.845084 * 0.00000 1.000000 300 Si c 0.163903 * 0.978439 * 0.017471 * 0.00000 1.000000 301 Si c 0.694161 * 0.914483 * 0.301818 * 0.00000 1.000000 302 Si c 0.532609 * 0.529710 * 0.091542 * 0.00000 1.000000 303 Si c 0.257143 * 0.397223 * 0.927019 * 0.00000 1.000000 304 Si c 0.628163 * 0.152547 * 0.062226 * 0.00000 1.000000 305 Si c 0.721976 * 0.252423 * 0.826283 * 0.00000 1.000000 306 Si c 0.603809 * 0.863000 * 0.567501 * 0.00000 1.000000 307 Si c 0.141904 * 0.357276 * 0.068968 * 0.00000 1.000000 308 Si c 0.057929 * 0.728295 * 0.338462 * 0.00000 1.000000 309 Si c 0.345325 * 0.032971 * 0.257710 * 0.00000 1.000000 310 Si c 0.898381 * 0.039128 * 0.220421 * 0.00000 1.000000 311 Si c 0.725916 * 0.614698 * 0.659285 * 0.00000 1.000000 312 Si c 0.034427 * 0.108621 * 0.000226 * 0.00000 1.000000 313 Si c 0.103775 * 0.393123 * 0.822442 * 0.00000 1.000000 314 Si c 0.861698 * 0.803032 * 0.829234 * 0.00000 1.000000 315 Si c 0.046868 * 0.062546 * 0.670699 * 0.00000 1.000000 316 Si c 0.539040 * 0.997750 * 0.637381 * 0.00000 1.000000 317 Si c 0.475372 * 0.775607 * 0.195739 * 0.00000 1.000000 318 Si c 0.927928 * 0.681358 * 0.432941 * 0.00000 1.000000 319 Si c 0.889854 * 0.664755 * 0.355939 * 0.00000 1.000000 320 Si c 0.151916 * 0.900130 * 0.448627 * 0.00000 1.000000 321 Si c 0.281759 * 0.883539 * 0.497127 * 0.00000 1.000000 322 Si c 0.447490 * 0.633976 * 0.901228 * 0.00000 1.000000 323 Si c 0.072170 * 0.341095 * 0.200828 * 0.00000 1.000000 324 Si c 0.733371 * 0.471404 * 0.447307 * 0.00000 1.000000 325 Si c 0.357265 * 0.032665 * 0.720415 * 0.00000 1.000000 326 Si c 0.848550 * 0.811296 * 0.325609 * 0.00000 1.000000 327 Si c 0.307321 * 0.959676 * 0.467712 * 0.00000 1.000000 328 Si c 0.847123 * 0.220866 * 0.418563 * 0.00000 1.000000 329 Si c 0.530131 * 0.313905 * 0.164114 * 0.00000 1.000000 330 Si c 0.776974 * 0.803921 * 0.281443 * 0.00000 1.000000 331 Si c 0.856910 * 0.586680 * 0.506033 * 0.00000 1.000000 332 Si c 0.131043 * 0.183177 * 0.450232 * 0.00000 1.000000 333 Si c 0.814754 * 0.678856 * 0.786885 * 0.00000 1.000000 334 Si c 0.026197 * 0.135549 * 0.788883 * 0.00000 1.000000 335 Si c 0.396520 * 0.087059 * 0.517937 * 0.00000 1.000000 336 Si c 0.950930 * 0.762086 * 0.424959 * 0.00000 1.000000 337 Si c 0.704256 * 0.735905 * 0.405788 * 0.00000 1.000000 338 Si c 0.898686 * 0.175328 * 0.831513 * 0.00000 1.000000 339 Si c 0.720474 * 0.161550 * 0.402376 * 0.00000 1.000000 340 Si c 0.685715 * 0.709933 * 0.257607 * 0.00000 1.000000 341 Si c 0.314353 * 0.474137 * 0.491372 * 0.00000 1.000000 342 Si c 0.410004 * 0.399285 * 0.071323 * 0.00000 1.000000 343 Si c 0.674169 * 0.695650 * 0.976654 * 0.00000 1.000000 344 Si c 0.974186 * 0.548869 * 0.561495 * 0.00000 1.000000 345 Si c 0.122653 * 0.937029 * 0.862227 * 0.00000 1.000000 346 Si c 0.359041 * 0.796667 * 0.693128 * 0.00000 1.000000 347 Si c 0.867857 * 0.388486 * 0.031524 * 0.00000 1.000000 348 Si c 0.488245 * 0.182924 * 0.909546 * 0.00000 1.000000 349 Si c 0.930722 * 0.315162 * 0.489924 * 0.00000 1.000000 350 Si c 0.946860 * 0.349418 * 0.251537 * 0.00000 1.000000 351 Si c 0.659322 * 0.041880 * 0.267389 * 0.00000 1.000000 352 Si c 0.970575 * 0.820582 * 0.113758 * 0.00000 1.000000 353 Si c 0.283186 * 0.010542 * 0.951473 * 0.00000 1.000000 354 Si c 0.467413 * 0.092853 * 0.297569 * 0.00000 1.000000 355 Si c 0.713442 * 0.317523 * 0.927904 * 0.00000 1.000000 356 Si c 0.576130 * 0.541124 * 0.878831 * 0.00000 1.000000 357 Si c 0.709356 * 0.449026 * 0.368229 * 0.00000 1.000000 358 Si c 0.654199 * 0.482858 * 0.696820 * 0.00000 1.000000 359 Si c 0.578420 * 0.883863 * 0.998616 * 0.00000 1.000000 360 Si c 0.941434 * 0.909001 * 0.354446 * 0.00000 1.000000 361 Si c 0.549179 * 0.153155 * 0.028909 * 0.00000 1.000000 362 Si c 0.446580 * 0.107436 * 0.929193 * 0.00000 1.000000 363 Si c 0.367268 * 0.736108 * 0.095008 * 0.00000 1.000000 364 Si c 0.942980 * 0.887282 * 0.435040 * 0.00000 1.000000 365 Si c 0.581660 * 0.034328 * 0.077820 * 0.00000 1.000000 366 Si c 0.688662 * 0.027580 * 0.642735 * 0.00000 1.000000 367 Si c 0.244840 * 0.241238 * 0.864665 * 0.00000 1.000000 368 Si c 0.233960 * 0.566651 * 0.786747 * 0.00000 1.000000 369 Si c 0.284785 * 0.927813 * 0.976144 * 0.00000 1.000000 370 Si c 0.559212 * 0.726585 * 0.655754 * 0.00000 1.000000 371 Si c 0.389635 * 0.992777 * 0.855539 * 0.00000 1.000000 372 Si c 0.974639 * 0.132710 * 0.058032 * 0.00000 1.000000 373 Si c 0.832942 * 0.200007 * 0.653138 * 0.00000 1.000000 374 Si c 0.516345 * 0.455800 * 0.130743 * 0.00000 1.000000 375 Si c 0.611403 * 0.559557 * 0.112550 * 0.00000 1.000000 376 Si c 0.222742 * 0.523073 * 0.714978 * 0.00000 1.000000 377 Si c 0.942964 * 0.740605 * 0.233624 * 0.00000 1.000000 378 Si c 0.323685 * 0.298177 * 0.723670 * 0.00000 1.000000 379 Si c 0.138528 * 0.262140 * 0.489644 * 0.00000 1.000000 380 Si c 0.974517 * 0.465614 * 0.341918 * 0.00000 1.000000 381 Si c 0.893444 * 0.720762 * 0.666392 * 0.00000 1.000000 382 Si c 0.457420 * 0.803006 * 0.344271 * 0.00000 1.000000 383 Si c 0.469502 * 0.859613 * 0.745003 * 0.00000 1.000000 384 Si c 0.861994 * 0.379981 * 0.356655 * 0.00000 1.000000 385 Si c 0.621683 * 0.441461 * 0.767475 * 0.00000 1.000000 386 Si c 0.513212 * 0.747796 * 0.586623 * 0.00000 1.000000 387 Si c 0.210419 * 0.716303 * 0.220732 * 0.00000 1.000000 388 Si c 0.973832 * 0.707437 * 0.023916 * 0.00000 1.000000 389 Si c 0.149912 * 0.643437 * 0.715184 * 0.00000 1.000000 390 Si c 0.025340 * 0.379312 * 0.630664 * 0.00000 1.000000 391 Si c 0.399845 * 0.803261 * 0.054642 * 0.00000 1.000000 392 Si c 0.046898 * 0.638289 * 0.844233 * 0.00000 1.000000 393 Si c 0.139546 * 0.990880 * 0.265620 * 0.00000 1.000000 394 Si c 0.960463 * 0.769861 * 0.555635 * 0.00000 1.000000 395 Si c 0.269302 * 0.021030 * 0.513492 * 0.00000 1.000000 396 Si c 0.163821 * 0.980894 * 0.107140 * 0.00000 1.000000 397 Si c 0.194802 * 0.123643 * 0.466513 * 0.00000 1.000000 398 Si c 0.204028 * 0.552163 * 0.266609 * 0.00000 1.000000 399 Si c 0.225997 * 0.008748 * 0.753104 * 0.00000 1.000000 400 Si c 0.979012 * 0.626072 * 0.606600 * 0.00000 1.000000 401 Si c 0.320167 * 0.663829 * 0.396350 * 0.00000 1.000000 402 Si c 0.288554 * 0.050100 * 0.369556 * 0.00000 1.000000 403 Si c 0.056168 * 0.143282 * 0.464695 * 0.00000 1.000000 404 Si c 0.201552 * 0.120513 * 0.146349 * 0.00000 1.000000 405 Si c 0.265063 * 0.297564 * 0.460745 * 0.00000 1.000000 406 Si c 0.035161 * 0.271922 * 0.313975 * 0.00000 1.000000 407 Si c 0.074086 * 0.309017 * 0.599470 * 0.00000 1.000000 408 Si c 0.894880 * 0.089090 * 0.379871 * 0.00000 1.000000 409 Si c 0.691824 * 0.966180 * 0.369973 * 0.00000 1.000000 410 Si c 0.668772 * 0.099139 * 0.377420 * 0.00000 1.000000 411 Si c 0.271090 * 0.198488 * 0.649358 * 0.00000 1.000000 412 Si c 0.660895 * 0.624914 * 0.931879 * 0.00000 1.000000 413 Si c 0.424554 * 0.391745 * 0.672814 * 0.00000 1.000000 414 Si c 0.200955 * 0.902764 * 0.000585 * 0.00000 1.000000 415 Si c 0.487022 * 0.748026 * 0.864769 * 0.00000 1.000000 416 Si c 0.101733 * 0.565439 * 0.458416 * 0.00000 1.000000 417 Si c 0.443433 * 0.511538 * 0.982653 * 0.00000 1.000000 418 Si c 0.797048 * 0.987013 * 0.395863 * 0.00000 1.000000 419 Si c 0.842620 * 0.006974 * 0.468393 * 0.00000 1.000000 420 Si c 0.392467 * 0.957920 * 0.460498 * 0.00000 1.000000 421 Si c 0.236369 * 0.378695 * 0.790559 * 0.00000 1.000000 422 Si c 0.018581 * 0.447881 * 0.149698 * 0.00000 1.000000 423 Si c 0.276176 * 0.356657 * 0.136131 * 0.00000 1.000000 424 Si c 0.705914 * 0.832736 * 0.318761 * 0.00000 1.000000 425 Si c 0.743505 * 0.308548 * 0.388902 * 0.00000 1.000000 426 Si c 0.807885 * 0.869304 * 0.038741 * 0.00000 1.000000 427 Si c 0.619017 * 0.751506 * 0.939265 * 0.00000 1.000000 428 Si c 0.457158 * 0.667804 * 0.407007 * 0.00000 1.000000 429 Si c 0.117836 * 0.908889 * 0.529998 * 0.00000 1.000000 430 Si c 0.207364 * 0.471827 * 0.144076 * 0.00000 1.000000 431 Si c 0.262645 * 0.469155 * 0.973570 * 0.00000 1.000000 432 Si c 0.886382 * 0.817620 * 0.535240 * 0.00000 1.000000 433 Si c 0.820003 * 0.813349 * 0.406845 * 0.00000 1.000000 434 Si c 0.127301 * 0.140040 * 0.875870 * 0.00000 1.000000 435 Si c 0.023762 * 0.823808 * 0.587635 * 0.00000 1.000000 436 Si c 0.763789 * 0.932504 * 0.253435 * 0.00000 1.000000 437 Si c 0.306241 * 0.904605 * 0.342444 * 0.00000 1.000000 438 Si c 0.567912 * 0.861676 * 0.321161 * 0.00000 1.000000 439 Si c 0.468462 * 0.913178 * 0.037375 * 0.00000 1.000000 440 Si c 0.760183 * 0.488511 * 0.616842 * 0.00000 1.000000 441 Si c 0.156300 * 0.330783 * 0.605704 * 0.00000 1.000000 442 Si c 0.616196 * 0.909152 * 0.269318 * 0.00000 1.000000 443 Si c 0.621282 * 0.568732 * 0.319532 * 0.00000 1.000000 444 Si c 0.365021 * 0.181003 * 0.029818 * 0.00000 1.000000 445 Si c 0.551272 * 0.539963 * 0.437895 * 0.00000 1.000000 446 Si c 0.392949 * 0.333505 * 0.455327 * 0.00000 1.000000 447 Si c 0.160337 * 0.822231 * 0.135439 * 0.00000 1.000000 448 Si c 0.175884 * 0.257175 * 0.219320 * 0.00000 1.000000 449 Si c 0.895281 * 0.684674 * 0.895297 * 0.00000 1.000000 450 Si c 0.234869 * 0.987719 * 0.156922 * 0.00000 1.000000 451 Si c 0.339546 * 0.992933 * 0.643414 * 0.00000 1.000000 452 Si c 0.991940 * 0.964317 * 0.144195 * 0.00000 1.000000 453 Si c 0.704953 * 0.333079 * 0.010770 * 0.00000 1.000000 454 Si c 0.075198 * 0.828845 * 0.015003 * 0.00000 1.000000 455 Si c 0.215093 * 0.391794 * 0.708802 * 0.00000 1.000000 456 Si c 0.021539 * 0.774095 * 0.062076 * 0.00000 1.000000 457 Si c 0.634361 * 0.429830 * 0.631940 * 0.00000 1.000000 458 Si c 0.403526 * 0.879651 * 0.497126 * 0.00000 1.000000 459 Si c 0.160629 * 0.549988 * 0.023982 * 0.00000 1.000000 460 Si c 0.797368 * 0.151873 * 0.445439 * 0.00000 1.000000 461 Si c 0.732798 * 0.202486 * 0.560422 * 0.00000 1.000000 462 Si c 0.710680 * 0.468195 * 0.075340 * 0.00000 1.000000 463 Si c 0.164288 * 0.414951 * 0.578513 * 0.00000 1.000000 464 Si c 0.182683 * 0.001293 * 0.875874 * 0.00000 1.000000 465 Si c 0.475253 * 0.547453 * 0.479942 * 0.00000 1.000000 466 Si c 0.835764 * 0.822554 * 0.907950 * 0.00000 1.000000 467 Si c 0.616177 * 0.337658 * 0.438666 * 0.00000 1.000000 468 Si c 0.887315 * 0.723708 * 0.169970 * 0.00000 1.000000 469 Si c 0.793464 * 0.090420 * 0.824301 * 0.00000 1.000000 470 Si c 0.279810 * 0.593141 * 0.271842 * 0.00000 1.000000 471 Si c 0.192137 * 0.249115 * 0.135409 * 0.00000 1.000000 472 Si c 0.919375 * 0.417789 * 0.908230 * 0.00000 1.000000 473 Si c 0.825421 * 0.057076 * 0.181836 * 0.00000 1.000000 474 Si c 0.799739 * 0.414306 * 0.552418 * 0.00000 1.000000 475 Si c 0.997333 * 0.793676 * 0.827928 * 0.00000 1.000000 476 Si c 0.410825 * 0.764542 * 0.925474 * 0.00000 1.000000 477 Si c 0.568813 * 0.083545 * 0.734345 * 0.00000 1.000000 478 Si c 0.280195 * 0.413609 * 0.658256 * 0.00000 1.000000 479 Si c 0.818509 * 0.440593 * 0.988035 * 0.00000 1.000000 480 Si c 0.426895 * 0.055552 * 0.168004 * 0.00000 1.000000 481 Si c 0.441376 * 0.175627 * 0.299784 * 0.00000 1.000000 482 Si c 0.804131 * 0.707148 * 0.184457 * 0.00000 1.000000 483 Si c 0.521694 * 0.833254 * 0.568840 * 0.00000 1.000000 484 Si c 0.231627 * 0.521800 * 0.858098 * 0.00000 1.000000 485 Si c 0.650308 * 0.686710 * 0.060226 * 0.00000 1.000000 486 Si c 0.689788 * 0.556691 * 0.075209 * 0.00000 1.000000 487 Si c 0.897627 * 0.895184 * 0.221665 * 0.00000 1.000000 488 Si c 0.701658 * 0.800019 * 0.105934 * 0.00000 1.000000 489 Si c 0.585901 * 0.175921 * 0.420845 * 0.00000 1.000000 490 Si c 0.335147 * 0.623681 * 0.611062 * 0.00000 1.000000 491 Si c 0.438677 * 0.573004 * 0.554377 * 0.00000 1.000000 492 Si c 0.427643 * 0.737165 * 0.597739 * 0.00000 1.000000 493 Si c 0.982653 * 0.562730 * 0.474570 * 0.00000 1.000000 494 Si c 0.112709 * 0.832177 * 0.565574 * 0.00000 1.000000 495 Si c 0.687898 * 0.939165 * 0.078539 * 0.00000 1.000000 496 Si c 0.642138 * 0.822689 * 0.674777 * 0.00000 1.000000 497 Si c 0.003590 * 0.609182 * 0.299622 * 0.00000 1.000000 498 Si c 0.847580 * 0.907261 * 0.906648 * 0.00000 1.000000 499 Si c 0.729712 * 0.977885 * 0.892798 * 0.00000 1.000000 500 Si c 0.887956 * 0.552963 * 0.577797 * 0.00000 1.000000 501 Si c 0.675044 * 0.478548 * 0.231791 * 0.00000 1.000000 502 Si c 0.232614 * 0.806384 * 0.087266 * 0.00000 1.000000 503 Si c 0.636903 * 0.515985 * 0.821239 * 0.00000 1.000000 504 Si c 0.058254 * 0.694904 * 0.488764 * 0.00000 1.000000 505 Si c 0.808615 * 0.007220 * 0.548594 * 0.00000 1.000000 506 Si c 0.649964 * 0.201028 * 0.535569 * 0.00000 1.000000 507 Si c 0.578465 * 0.373614 * 0.670624 * 0.00000 1.000000 508 Si c 0.793847 * 0.247367 * 0.355814 * 0.00000 1.000000 509 Si c 0.449641 * 0.329034 * 0.099504 * 0.00000 1.000000 510 Si c 0.498377 * 0.002720 * 0.492550 * 0.00000 1.000000 511 Si c 0.106382 * 0.562764 * 0.150570 * 0.00000 1.000000 512 Si c 0.074341 * 0.598184 * 0.604562 * 0.00000 1.000000 513 Si c 0.315903 * 0.293068 * 0.864006 * 0.00000 1.000000 514 Si c 0.274269 * 0.606112 * 0.957520 * 0.00000 1.000000 515 Si c 0.644934 * 0.962670 * 0.800862 * 0.00000 1.000000 516 Si c 0.458387 * 0.207142 * 0.222181 * 0.00000 1.000000 517 Si c 0.471834 * 0.858210 * 0.168249 * 0.00000 1.000000 518 Si c 0.249610 * 0.728436 * 0.828150 * 0.00000 1.000000 519 Si c 0.047551 * 0.364835 * 0.459748 * 0.00000 1.000000 520 Si c 0.358838 * 0.204994 * 0.656286 * 0.00000 1.000000 521 Si c 0.673606 * 0.917523 * 0.918896 * 0.00000 1.000000 522 Si c 0.809337 * 0.067209 * 0.338490 * 0.00000 1.000000 523 Si c 0.139983 * 0.199163 * 0.365629 * 0.00000 1.000000 524 Si c 0.100797 * 0.574217 * 0.819657 * 0.00000 1.000000 525 Si c 0.149532 * 0.439508 * 0.495707 * 0.00000 1.000000 526 Si c 0.587158 * 0.625752 * 0.889618 * 0.00000 1.000000 527 Si c 0.081832 * 0.961746 * 0.001138 * 0.00000 1.000000 528 Si c 0.464186 * 0.945895 * 0.742384 * 0.00000 1.000000 529 Si c 0.750100 * 0.666378 * 0.522264 * 0.00000 1.000000 530 Si c 0.157736 * 0.828362 * 0.979053 * 0.00000 1.000000 531 Si c 0.165942 * 0.122195 * 0.223338 * 0.00000 1.000000 532 Si c 0.535073 * 0.299731 * 0.448370 * 0.00000 1.000000 533 Si c 0.250199 * 0.252704 * 0.712899 * 0.00000 1.000000 534 Si c 0.234732 * 0.122410 * 0.272735 * 0.00000 1.000000 535 Si c 0.175266 * 0.287343 * 0.879257 * 0.00000 1.000000 536 Si c 0.516528 * 0.128901 * 0.609245 * 0.00000 1.000000 537 Si c 0.117338 * 0.131336 * 0.017562 * 0.00000 1.000000 538 Si c 0.861255 * 0.245629 * 0.117852 * 0.00000 1.000000 539 Si c 0.682366 * 0.766161 * 0.618735 * 0.00000 1.000000 540 Si c 0.736474 * 0.834915 * 0.527165 * 0.00000 1.000000 541 Si c 0.861989 * 0.132856 * 0.704105 * 0.00000 1.000000 542 Si c 0.044702 * 0.861212 * 0.723199 * 0.00000 1.000000 543 Si c 0.469079 * 0.829241 * 0.837675 * 0.00000 1.000000 544 Si c 0.483524 * 0.852592 * 0.489886 * 0.00000 1.000000 545 Si c 0.092375 * 0.931551 * 0.718571 * 0.00000 1.000000 546 Si c 0.108649 * 0.058184 * 0.222667 * 0.00000 1.000000 547 Si c 0.884812 * 0.419388 * 0.829688 * 0.00000 1.000000 548 Si c 0.283350 * 0.684821 * 0.722828 * 0.00000 1.000000 549 Si c 0.389954 * 0.695673 * 0.360667 * 0.00000 1.000000 550 Si c 0.166814 * 0.806077 * 0.893947 * 0.00000 1.000000 551 Si c 0.119577 * 0.463750 * 0.252146 * 0.00000 1.000000 552 Si c 0.859666 * 0.092465 * 0.459707 * 0.00000 1.000000 553 Si c 0.633896 * 0.227172 * 0.100431 * 0.00000 1.000000 554 Si c 0.677306 * 0.114221 * 0.643976 * 0.00000 1.000000 555 Si c 0.634938 * 0.061550 * 0.914834 * 0.00000 1.000000 556 Si c 0.249658 * 0.119513 * 0.799793 * 0.00000 1.000000 557 Si c 0.684015 * 0.053978 * 0.989030 * 0.00000 1.000000 558 Si c 0.635522 * 0.288728 * 0.042167 * 0.00000 1.000000 559 Si c 0.834953 * 0.841735 * 0.693114 * 0.00000 1.000000 560 Si c 0.823490 * 0.912597 * 0.107747 * 0.00000 1.000000 561 Si c 0.995086 * 0.266910 * 0.734914 * 0.00000 1.000000 562 Si c 0.280058 * 0.173122 * 0.052707 * 0.00000 1.000000 563 Si c 0.023345 * 0.854220 * 0.452010 * 0.00000 1.000000 564 Si c 0.775702 * 0.599523 * 0.098077 * 0.00000 1.000000 565 Si c 0.258813 * 0.409092 * 0.475635 * 0.00000 1.000000 566 Si c 0.977186 * 0.869849 * 0.237035 * 0.00000 1.000000 567 Si c 0.956669 * 0.467897 * 0.717140 * 0.00000 1.000000 568 Si c 0.028959 * 0.076090 * 0.257315 * 0.00000 1.000000 569 Si c 0.629225 * 0.122114 * 0.259595 * 0.00000 1.000000 570 Si c 0.986047 * 0.900319 * 0.575427 * 0.00000 1.000000 571 Si c 0.755168 * 0.796401 * 0.924269 * 0.00000 1.000000 572 Si c 0.482291 * 0.548384 * 0.217763 * 0.00000 1.000000 573 Si c 0.614376 * 0.741484 * 0.493113 * 0.00000 1.000000 574 Si c 0.921568 * 0.010517 * 0.626316 * 0.00000 1.000000 575 Si c 0.095528 * 0.979746 * 0.792830 * 0.00000 1.000000 576 Si c 0.309215 * 0.678425 * 0.924940 * 0.00000 1.000000 577 Si c 0.262934 * 0.882684 * 0.064653 * 0.00000 1.000000 578 Si c 0.474678 * 0.272293 * 0.642129 * 0.00000 1.000000 579 Si c 0.529424 * 0.712024 * 0.788996 * 0.00000 1.000000 580 Si c 0.578125 * 0.306643 * 0.801457 * 0.00000 1.000000 581 Si c 0.982443 * 0.772922 * 0.345831 * 0.00000 1.000000 582 Si c 0.765205 * 0.676388 * 0.856385 * 0.00000 1.000000 583 Si c 0.842717 * 0.855631 * 0.168613 * 0.00000 1.000000 584 Si c 0.235510 * 0.760148 * 0.748029 * 0.00000 1.000000 585 Si c 0.882403 * 0.575549 * 0.366220 * 0.00000 1.000000 586 Si c 0.748103 * 0.242399 * 0.906466 * 0.00000 1.000000 587 Si c 0.528966 * 0.079425 * 0.354575 * 0.00000 1.000000 588 Si c 0.933440 * 0.214318 * 0.401199 * 0.00000 1.000000 589 Si c 0.489951 * 0.357286 * 0.555293 * 0.00000 1.000000 590 Si c 0.623379 * 0.166630 * 0.835427 * 0.00000 1.000000 591 Si c 0.771117 * 0.722773 * 0.263132 * 0.00000 1.000000 592 Si c 0.674066 * 0.608079 * 0.442399 * 0.00000 1.000000 593 Si c 0.171410 * 0.520839 * 0.475126 * 0.00000 1.000000 594 Si c 0.397787 * 0.532414 * 0.113350 * 0.00000 1.000000 595 Si c 0.750761 * 0.727989 * 0.116944 * 0.00000 1.000000 596 Si c 0.641531 * 0.993585 * 0.028806 * 0.00000 1.000000 597 Si c 0.914063 * 0.967844 * 0.177644 * 0.00000 1.000000 598 Si c 0.000661 * 0.179519 * 0.633709 * 0.00000 1.000000 599 Si c 0.260506 * 0.160891 * 0.509278 * 0.00000 1.000000 600 Si c 0.322451 * 0.158231 * 0.905074 * 0.00000 1.000000 601 Si c 0.267233 * 0.519150 * 0.103490 * 0.00000 1.000000 602 Si c 0.423187 * 0.572253 * 0.281485 * 0.00000 1.000000 603 Si c 0.435456 * 0.065830 * 0.854747 * 0.00000 1.000000 604 Si c 0.635876 * 0.147739 * 0.917233 * 0.00000 1.000000 605 Si c 0.500123 * 0.230375 * 0.333096 * 0.00000 1.000000 606 Si c 0.122730 * 0.438231 * 0.955641 * 0.00000 1.000000 607 Si c 0.637837 * 0.061954 * 0.447051 * 0.00000 1.000000 608 Si c 0.981813 * 0.616402 * 0.696451 * 0.00000 1.000000 609 Si c 0.983068 * 0.974822 * 0.904296 * 0.00000 1.000000 610 Si c 0.588840 * 0.252106 * 0.573777 * 0.00000 1.000000 611 Si c 0.936319 * 0.949153 * 0.782999 * 0.00000 1.000000 612 Si c 0.160898 * 0.459318 * 0.706302 * 0.00000 1.000000 613 Si c 0.703155 * 0.336536 * 0.597409 * 0.00000 1.000000 614 Si c 0.915678 * 0.843280 * 0.726200 * 0.00000 1.000000 615 Si c 0.415638 * 0.971068 * 0.178405 * 0.00000 1.000000 616 Si c 0.649319 * 0.380671 * 0.368119 * 0.00000 1.000000 617 Si c 0.069420 * 0.701500 * 0.903578 * 0.00000 1.000000 618 Si c 0.493881 * 0.946083 * 0.370034 * 0.00000 1.000000 619 Si c 0.325070 * 0.752879 * 0.266039 * 0.00000 1.000000 620 Si c 0.074731 * 0.721552 * 0.252671 * 0.00000 1.000000 621 Si c 0.381784 * 0.717263 * 0.803569 * 0.00000 1.000000 622 Si c 0.247738 * 0.828323 * 0.612937 * 0.00000 1.000000 623 Si c 0.430814 * 0.345105 * 0.270519 * 0.00000 1.000000 624 Si c 0.199088 * 0.031753 * 0.955479 * 0.00000 1.000000 625 Si c 0.607938 * 0.576674 * 0.489542 * 0.00000 1.000000 626 Si c 0.547977 * 0.415116 * 0.263585 * 0.00000 1.000000 627 Si c 0.808755 * 0.139974 * 0.289155 * 0.00000 1.000000 628 Si c 0.211427 * 0.156876 * 0.345748 * 0.00000 1.000000 629 Si c 0.574409 * 0.602578 * 0.734525 * 0.00000 1.000000 630 Si c 0.383242 * 0.797603 * 0.838581 * 0.00000 1.000000 631 Si c 0.584134 * 0.637310 * 0.083374 * 0.00000 1.000000 632 Si c 0.740219 * 0.491297 * 0.700321 * 0.00000 1.000000 633 Si c 0.878031 * 0.230120 * 0.031966 * 0.00000 1.000000 634 Si c 0.043792 * 0.514260 * 0.622007 * 0.00000 1.000000 635 Si c 0.049670 * 0.105143 * 0.865225 * 0.00000 1.000000 636 Si c 0.657120 * 0.799563 * 0.543485 * 0.00000 1.000000 637 Si c 0.608594 * 0.954202 * 0.961071 * 0.00000 1.000000 638 Si c 0.196276 * 0.643415 * 0.932291 * 0.00000 1.000000 639 Si c 0.326048 * 0.318969 * 0.006166 * 0.00000 1.000000 640 Si c 0.851283 * 0.795069 * 0.042895 * 0.00000 1.000000 641 Si c 0.998323 * 0.138048 * 0.926550 * 0.00000 1.000000 642 Si c 0.399043 * 0.049406 * 0.324634 * 0.00000 1.000000 643 Si c 0.326754 * 0.547712 * 0.159873 * 0.00000 1.000000 644 Si c 0.161054 * 0.727948 * 0.721364 * 0.00000 1.000000 645 Si c 0.037819 * 0.090256 * 0.396845 * 0.00000 1.000000 646 Si c 0.526754 * 0.980273 * 0.790585 * 0.00000 1.000000 647 Si c 0.670879 * 0.485332 * 0.901216 * 0.00000 1.000000 648 Si c 0.756538 * 0.554359 * 0.985377 * 0.00000 1.000000 649 Si c 0.440750 * 0.546419 * 0.901850 * 0.00000 1.000000 650 Si c 0.778328 * 0.657122 * 0.606010 * 0.00000 1.000000 651 Si c 0.723823 * 0.237583 * 0.695848 * 0.00000 1.000000 652 Si c 0.970496 * 0.350767 * 0.424791 * 0.00000 1.000000 653 Si c 0.191251 * 0.506028 * 0.339382 * 0.00000 1.000000 654 Si c 0.901510 * 0.432254 * 0.661034 * 0.00000 1.000000 655 Si c 0.291007 * 0.757219 * 0.128482 * 0.00000 1.000000 656 Si c 0.069406 * 0.457154 * 0.081823 * 0.00000 1.000000 657 Si c 0.427768 * 0.473990 * 0.217301 * 0.00000 1.000000 658 Si c 0.234396 * 0.586473 * 0.056304 * 0.00000 1.000000 659 Si c 0.944038 * 0.735400 * 0.947137 * 0.00000 1.000000 660 Si c 0.278436 * 0.824075 * 0.693252 * 0.00000 1.000000 661 Si c 0.586035 * 0.269070 * 0.973500 * 0.00000 1.000000 662 Si c 0.704329 * 0.653633 * 0.121520 * 0.00000 1.000000 663 Si c 0.025277 * 0.578457 * 0.025680 * 0.00000 1.000000 664 Si c 0.037215 * 0.916477 * 0.507940 * 0.00000 1.000000 665 Si c 0.619320 * 0.358166 * 0.093633 * 0.00000 1.000000 666 Si c 0.541100 * 0.526113 * 0.637654 * 0.00000 1.000000 667 Si c 0.431554 * 0.456311 * 0.132463 * 0.00000 1.000000 668 Si c 0.469905 * 0.717182 * 0.474518 * 0.00000 1.000000 669 Si c 0.763459 * 0.321484 * 0.802504 * 0.00000 1.000000 670 Si c 0.744829 * 0.185840 * 0.323433 * 0.00000 1.000000 671 Si c 0.861803 * 0.265511 * 0.702459 * 0.00000 1.000000 672 Si c 0.303827 * 0.424025 * 0.250952 * 0.00000 1.000000 673 Si c 0.272028 * 0.504387 * 0.558537 * 0.00000 1.000000 674 Si c 0.589915 * 0.988664 * 0.271727 * 0.00000 1.000000 675 Si c 0.053200 * 0.463292 * 0.375878 * 0.00000 1.000000 676 Si c 0.926221 * 0.419540 * 0.396945 * 0.00000 1.000000 677 Si c 0.297340 * 0.178552 * 0.257212 * 0.00000 1.000000 678 Si c 0.743732 * 0.176160 * 0.640818 * 0.00000 1.000000 679 Si c 0.377596 * 0.672108 * 0.031929 * 0.00000 1.000000 680 Si c 0.070967 * 0.820000 * 0.792787 * 0.00000 1.000000 681 Si c 0.119800 * 0.092391 * 0.704763 * 0.00000 1.000000 682 Si c 0.457337 * 0.293511 * 0.208227 * 0.00000 1.000000 683 Si c 0.722293 * 0.068569 * 0.784163 * 0.00000 1.000000 684 Si c 0.551367 * 0.858558 * 0.137911 * 0.00000 1.000000 685 Si c 0.837978 * 0.342616 * 0.578343 * 0.00000 1.000000 686 Si c 0.080491 * 0.318125 * 0.115989 * 0.00000 1.000000 687 Si c 0.809853 * 0.366326 * 0.096750 * 0.00000 1.000000 688 Si c 0.143650 * 0.445694 * 0.875590 * 0.00000 1.000000 689 Si c 0.735849 * 0.938304 * 0.440815 * 0.00000 1.000000 690 Si c 0.190817 * 0.312913 * 0.684751 * 0.00000 1.000000 691 Si c 0.610489 * 0.556389 * 0.672999 * 0.00000 1.000000 692 Si c 0.754074 * 0.368195 * 0.264055 * 0.00000 1.000000 693 Si c 0.565048 * 0.187216 * 0.952514 * 0.00000 1.000000 694 Si c 0.680657 * 0.640205 * 0.208052 * 0.00000 1.000000 695 Si c 0.058799 * 0.930005 * 0.922864 * 0.00000 1.000000 696 Si c 0.774291 * 0.233034 * 0.082947 * 0.00000 1.000000 697 Si c 0.848852 * 0.294971 * 0.985991 * 0.00000 1.000000 698 Si c 0.686502 * 0.019733 * 0.190305 * 0.00000 1.000000 699 Si c 0.756339 * 0.424723 * 0.134096 * 0.00000 1.000000 700 Si c 0.847608 * 0.292955 * 0.788021 * 0.00000 1.000000 701 Si c 0.765558 * 0.994680 * 0.192747 * 0.00000 1.000000 702 Si c 0.902915 * 0.317614 * 0.316448 * 0.00000 1.000000 703 Si c 0.386762 * 0.839153 * 0.758767 * 0.00000 1.000000 704 Si c 0.377178 * 0.249333 * 0.441316 * 0.00000 1.000000 705 Si c 0.804379 * 0.782686 * 0.542583 * 0.00000 1.000000 706 Si c 0.691641 * 0.578183 * 0.794002 * 0.00000 1.000000 707 Si c 0.011794 * 0.113812 * 0.133376 * 0.00000 1.000000 708 Si c 0.387061 * 0.970538 * 0.771771 * 0.00000 1.000000 709 Si c 0.543535 * 0.701202 * 0.522735 * 0.00000 1.000000 710 Si c 0.594748 * 0.000370 * 0.742687 * 0.00000 1.000000 711 Si c 0.844057 * 0.153716 * 0.931825 * 0.00000 1.000000 712 Si c 0.525504 * 0.625117 * 0.018544 * 0.00000 1.000000 713 Si c 0.310955 * 0.020409 * 0.870550 * 0.00000 1.000000 714 Si c 0.185477 * 0.643336 * 0.530767 * 0.00000 1.000000 715 Si c 0.072584 * 0.238617 * 0.709306 * 0.00000 1.000000 716 Si c 0.584687 * 0.726134 * 0.355320 * 0.00000 1.000000 717 Si c 0.365269 * 0.687365 * 0.226005 * 0.00000 1.000000 718 Si c 0.052250 * 0.995339 * 0.476947 * 0.00000 1.000000 719 Si c 0.410516 * 0.387065 * 0.923219 * 0.00000 1.000000 720 Si c 0.917475 * 0.690095 * 0.582611 * 0.00000 1.000000 721 Si c 0.070127 * 0.726170 * 0.640616 * 0.00000 1.000000 722 Si c 0.688626 * 0.090234 * 0.143114 * 0.00000 1.000000 723 Si c 0.126416 * 0.359023 * 0.982577 * 0.00000 1.000000 724 Si c 0.863896 * 0.173909 * 0.163905 * 0.00000 1.000000 725 Si c 0.445033 * 0.424955 * 0.994562 * 0.00000 1.000000 726 Si c 0.364575 * 0.483892 * 0.737562 * 0.00000 1.000000 727 Si c 0.840686 * 0.318801 * 0.160025 * 0.00000 1.000000 728 Si c 0.495699 * 0.066812 * 0.219891 * 0.00000 1.000000 729 Si c 0.843445 * 0.263538 * 0.288695 * 0.00000 1.000000 730 Si c 0.997945 * 0.576760 * 0.879374 * 0.00000 1.000000 731 Si c 0.964365 * 0.095827 * 0.204579 * 0.00000 1.000000 732 Si c 0.012914 * 0.768573 * 0.907936 * 0.00000 1.000000 733 Si c 0.949883 * 0.165845 * 0.706563 * 0.00000 1.000000 734 Si c 0.260097 * 0.651789 * 0.645986 * 0.00000 1.000000 735 Si c 0.050562 * 0.421866 * 0.222107 * 0.00000 1.000000 736 Si c 0.694857 * 0.077134 * 0.513806 * 0.00000 1.000000 737 Si c 0.278839 * 0.072350 * 0.733929 * 0.00000 1.000000 738 Si c 0.750820 * 0.513803 * 0.238259 * 0.00000 1.000000 739 Si c 0.461905 * 0.423734 * 0.277923 * 0.00000 1.000000 740 Si c 0.495123 * 0.674694 * 0.282551 * 0.00000 1.000000 741 Si c 0.061500 * 0.438474 * 0.501762 * 0.00000 1.000000 742 Si c 0.708688 * 0.421471 * 0.578840 * 0.00000 1.000000 743 Si c 0.297720 * 0.492553 * 0.685285 * 0.00000 1.000000 744 Si c 0.831555 * 0.239444 * 0.920822 * 0.00000 1.000000 745 Si c 0.251345 * 0.787923 * 0.888489 * 0.00000 1.000000 746 Si c 0.121092 * 0.770118 * 0.382049 * 0.00000 1.000000 747 Si c 0.039421 * 0.019450 * 0.848904 * 0.00000 1.000000 748 Si c 0.215319 * 0.316954 * 0.089109 * 0.00000 1.000000 749 Si c 0.196341 * 0.621134 * 0.385890 * 0.00000 1.000000 750 Si c 0.362615 * 0.949740 * 0.241838 * 0.00000 1.000000 751 Si c 0.663612 * 0.698719 * 0.340497 * 0.00000 1.000000 752 Si c 0.330319 * 0.056623 * 0.004748 * 0.00000 1.000000 753 Si c 0.813588 * 0.088069 * 0.573636 * 0.00000 1.000000 754 Si c 0.129598 * 0.735804 * 0.856554 * 0.00000 1.000000 755 Si c 0.565662 * 0.115262 * 0.199973 * 0.00000 1.000000 756 Si c 0.255463 * 0.684027 * 0.156281 * 0.00000 1.000000 757 Si c 0.821243 * 0.608843 * 0.975621 * 0.00000 1.000000 758 Si c 0.133911 * 0.731611 * 0.458341 * 0.00000 1.000000 759 Si c 0.921561 * 0.345738 * 0.959195 * 0.00000 1.000000 760 Si c 0.318398 * 0.320883 * 0.338088 * 0.00000 1.000000 761 Si c 0.004241 * 0.642513 * 0.442604 * 0.00000 1.000000 762 Si c 0.101162 * 0.624560 * 0.524309 * 0.00000 1.000000 763 Si c 0.395648 * 0.711806 * 0.522406 * 0.00000 1.000000 764 Si c 0.268344 * 0.063440 * 0.137950 * 0.00000 1.000000 765 Si c 0.088658 * 0.539046 * 0.071098 * 0.00000 1.000000 766 Si c 0.132462 * 0.641478 * 0.147437 * 0.00000 1.000000 767 Si c 0.690928 * 0.679633 * 0.706060 * 0.00000 1.000000 768 Si c 0.523283 * 0.652274 * 0.937697 * 0.00000 1.000000 769 Si c 0.672968 * 0.834367 * 0.753322 * 0.00000 1.000000 770 Si c 0.613289 * 0.595157 * 0.239314 * 0.00000 1.000000 771 Si c 0.746638 * 0.317097 * 0.669233 * 0.00000 1.000000 772 Si c 0.854237 * 0.473660 * 0.599073 * 0.00000 1.000000 773 Si c 0.312325 * 0.843541 * 0.866572 * 0.00000 1.000000 774 Si c 0.507549 * 0.072939 * 0.674675 * 0.00000 1.000000 775 Si c 0.713833 * 0.100593 * 0.057407 * 0.00000 1.000000 776 Si c 0.378210 * 0.259924 * 0.356824 * 0.00000 1.000000 777 Si c 0.747809 * 0.196965 * 0.768822 * 0.00000 1.000000 778 Si c 0.566812 * 0.106221 * 0.467112 * 0.00000 1.000000 779 Si c 0.478446 * 0.428170 * 0.412593 * 0.00000 1.000000 780 Si c 0.696380 * 0.330444 * 0.318383 * 0.00000 1.000000 781 Si c 0.267361 * 0.982637 * 0.587713 * 0.00000 1.000000 782 Si c 0.170086 * 0.277976 * 0.358190 * 0.00000 1.000000 783 Si c 0.886272 * 0.966967 * 0.095852 * 0.00000 1.000000 784 Si c 0.132078 * 0.214947 * 0.019517 * 0.00000 1.000000 785 Si c 0.149212 * 0.204921 * 0.796916 * 0.00000 1.000000 786 Si c 0.488017 * 0.853098 * 0.650232 * 0.00000 1.000000 787 Si c 0.259595 * 0.253937 * 0.242159 * 0.00000 1.000000 788 Si c 0.346143 * 0.493403 * 0.225270 * 0.00000 1.000000 789 Si c 0.179167 * 0.081820 * 0.835977 * 0.00000 1.000000 790 Si c 0.985505 * 0.082626 * 0.728520 * 0.00000 1.000000 791 Si c 0.796459 * 0.555129 * 0.364242 * 0.00000 1.000000 792 Si c 0.771494 * 0.485950 * 0.317628 * 0.00000 1.000000 793 Si c 0.226919 * 0.434022 * 0.856040 * 0.00000 1.000000 794 Si c 0.864396 * 0.442745 * 0.223632 * 0.00000 1.000000 795 Si c 0.218185 * 0.954069 * 0.689936 * 0.00000 1.000000 796 Si c 0.985891 * 0.902160 * 0.085897 * 0.00000 1.000000 797 Si c 0.902368 * 0.546208 * 0.445901 * 0.00000 1.000000 798 Si c 0.921153 * 0.489383 * 0.794646 * 0.00000 1.000000 799 Si c 0.545937 * 0.914460 * 0.075218 * 0.00000 1.000000 800 Si c 0.160456 * 0.516878 * 0.198749 * 0.00000 1.000000 801 Si c 0.367590 * 0.224339 * 0.870869 * 0.00000 1.000000 802 Si c 0.391120 * 0.282717 * 0.152836 * 0.00000 1.000000 803 Si c 0.947936 * 0.232482 * 0.594107 * 0.00000 1.000000 804 Si c 0.725354 * 0.753488 * 0.855449 * 0.00000 1.000000 805 Si c 0.341136 * 0.830154 * 0.467754 * 0.00000 1.000000 806 Si c 0.767319 * 0.854347 * 0.214500 * 0.00000 1.000000 807 Si c 0.055233 * 0.326759 * 0.944399 * 0.00000 1.000000 808 Si c 0.386692 * 0.126965 * 0.641431 * 0.00000 1.000000 809 Si c 0.761450 * 0.132369 * 0.520751 * 0.00000 1.000000 810 Si c 0.756603 * 0.724998 * 0.970408 * 0.00000 1.000000 811 Si c 0.994580 * 0.225865 * 0.180805 * 0.00000 1.000000 812 Si c 0.302630 * 0.615424 * 0.779105 * 0.00000 1.000000 813 Si c 0.576142 * 0.214757 * 0.289984 * 0.00000 1.000000 814 Si c 0.599000 * 0.425554 * 0.975015 * 0.00000 1.000000 815 Si c 0.292817 * 0.531201 * 0.916699 * 0.00000 1.000000 816 Si c 0.271452 * 0.894181 * 0.810124 * 0.00000 1.000000 817 Si c 0.957105 * 0.280801 * 0.903543 * 0.00000 1.000000 818 Si c 0.525364 * 0.393218 * 0.010515 * 0.00000 1.000000 819 Si c 0.421568 * 0.115446 * 0.441520 * 0.00000 1.000000 820 Si c 0.390639 * 0.450757 * 0.528258 * 0.00000 1.000000 821 Si c 0.069611 * 0.650771 * 0.681122 * 0.00000 1.000000 822 Si c 0.495491 * 0.759904 * 0.277786 * 0.00000 1.000000 823 Si c 0.018018 * 0.404208 * 0.717126 * 0.00000 1.000000 824 Si c 0.019706 * 0.131333 * 0.323360 * 0.00000 1.000000 825 Si c 0.372161 * 0.529076 * 0.032809 * 0.00000 1.000000 826 Si c 0.993347 * 0.854095 * 0.318143 * 0.00000 1.000000 827 Si c 0.219807 * 0.200319 * 0.576615 * 0.00000 1.000000 828 Si c 0.030258 * 0.032539 * 0.108647 * 0.00000 1.000000 829 Si c 0.234088 * 0.204356 * 0.787177 * 0.00000 1.000000 830 Si c 0.315993 * 0.359531 * 0.421062 * 0.00000 1.000000 831 Si c 0.959980 * 0.392264 * 0.125750 * 0.00000 1.000000 832 Si c 0.707574 * 0.404781 * 0.201360 * 0.00000 1.000000 833 Si c 0.075455 * 0.195517 * 0.307745 * 0.00000 1.000000 834 Si c 0.559850 * 0.004719 * 0.553477 * 0.00000 1.000000 835 Si c 0.148502 * 0.041508 * 0.767453 * 0.00000 1.000000 836 Si c 0.931859 * 0.439086 * 0.061190 * 0.00000 1.000000 837 Si c 0.306193 * 0.891158 * 0.207298 * 0.00000 1.000000 838 Si c 0.093778 * 0.163473 * 0.746103 * 0.00000 1.000000 839 Si c 0.292284 * 0.895907 * 0.582201 * 0.00000 1.000000 840 Si c 0.796570 * 0.965064 * 0.714490 * 0.00000 1.000000 841 Si c 0.806269 * 0.837846 * 0.773424 * 0.00000 1.000000 842 Si c 0.369061 * 0.557100 * 0.785022 * 0.00000 1.000000 843 Si c 0.154150 * 0.712081 * 0.046491 * 0.00000 1.000000 844 Si c 0.452779 * 0.371219 * 0.750145 * 0.00000 1.000000 845 Si c 0.891752 * 0.562678 * 0.959614 * 0.00000 1.000000 846 Si c 0.480225 * 0.892964 * 0.894480 * 0.00000 1.000000 847 Si c 0.081053 * 0.015859 * 0.395573 * 0.00000 1.000000 848 Si c 0.871024 * 0.556548 * 0.822250 * 0.00000 1.000000 849 Si c 0.212725 * 0.843098 * 0.464669 * 0.00000 1.000000 850 Si c 0.688337 * 0.289295 * 0.453797 * 0.00000 1.000000 851 Si c 0.631921 * 0.770502 * 0.067039 * 0.00000 1.000000 852 Si c 0.673166 * 0.452249 * 0.505413 * 0.00000 1.000000 853 Si c 0.604271 * 0.380445 * 0.900425 * 0.00000 1.000000 854 Si c 0.543087 * 0.482313 * 0.208094 * 0.00000 1.000000 855 Si c 0.423902 * 0.088261 * 0.708308 * 0.00000 1.000000 856 Si c 0.410532 * 0.817753 * 0.627258 * 0.00000 1.000000 857 Si c 0.063099 * 0.298259 * 0.514416 * 0.00000 1.000000 858 Si c 0.844696 * 0.022240 * 0.826785 * 0.00000 1.000000 859 Si c 0.245795 * 0.765063 * 0.554476 * 0.00000 1.000000 860 Si c 0.324600 * 0.161610 * 0.180372 * 0.00000 1.000000 861 Si c 0.378683 * 0.884203 * 0.579168 * 0.00000 1.000000 862 Si c 0.118062 * 0.191877 * 0.230574 * 0.00000 1.000000 863 Si c 0.517849 * 0.052078 * 0.839906 * 0.00000 1.000000 864 Si c 0.720149 * 0.358612 * 0.738145 * 0.00000 1.000000 865 Si c 0.921738 * 0.507497 * 0.233803 * 0.00000 1.000000 866 Si c 0.983418 * 0.951838 * 0.642587 * 0.00000 1.000000 867 Si c 0.243274 * 0.294153 * 0.010771 * 0.00000 1.000000 868 Si c 0.398784 * 0.197001 * 0.159501 * 0.00000 1.000000 869 Si c 0.822240 * 0.012223 * 0.990135 * 0.00000 1.000000 870 Si c 0.859531 * 0.624626 * 0.617080 * 0.00000 1.000000 871 Si c 0.754484 * 0.168832 * 0.025005 * 0.00000 1.000000 872 Si c 0.184610 * 0.309427 * 0.434626 * 0.00000 1.000000 873 Si c 0.900663 * 0.358276 * 0.775258 * 0.00000 1.000000 874 Si c 0.502339 * 0.594962 * 0.606174 * 0.00000 1.000000 875 Si c 0.112483 * 0.593391 * 0.374954 * 0.00000 1.000000 876 Si c 0.153995 * 0.556949 * 0.608709 * 0.00000 1.000000 877 Si c 0.784846 * 0.496146 * 0.041315 * 0.00000 1.000000 878 Si c 0.111847 * 0.033111 * 0.525710 * 0.00000 1.000000 879 Si c 0.112901 * 0.237471 * 0.102618 * 0.00000 1.000000 880 Si c 0.949758 * 0.992505 * 0.340524 * 0.00000 1.000000 881 Si c 0.248711 * 0.420649 * 0.577892 * 0.00000 1.000000 882 Si c 0.544887 * 0.666627 * 0.154522 * 0.00000 1.000000 883 Si c 0.828799 * 0.331059 * 0.662206 * 0.00000 1.000000 884 Si c 0.500008 * 0.206323 * 0.074766 * 0.00000 1.000000 885 Si c 0.190067 * 0.973886 * 0.419549 * 0.00000 1.000000 886 Si c 0.104762 * 0.233102 * 0.875130 * 0.00000 1.000000 887 Si c 0.009518 * 0.996763 * 0.280447 * 0.00000 1.000000 888 Si c 0.072551 * 0.879860 * 0.326051 * 0.00000 1.000000 889 Si c 0.678363 * 0.618142 * 0.357511 * 0.00000 1.000000 890 Si c 0.880290 * 0.579073 * 0.178324 * 0.00000 1.000000 891 Si c 0.046665 * 0.553599 * 0.947796 * 0.00000 1.000000 892 Si c 0.440725 * 0.602151 * 0.762008 * 0.00000 1.000000 893 Si c 0.489374 * 0.789686 * 0.429674 * 0.00000 1.000000 894 Si c 0.930992 * 0.932251 * 0.021572 * 0.00000 1.000000 895 Si c 0.438613 * 0.978375 * 0.988990 * 0.00000 1.000000 896 Si c 0.104855 * 0.509894 * 0.328744 * 0.00000 1.000000 897 Si c 0.699944 * 0.944129 * 0.522576 * 0.00000 1.000000 898 Si c 0.102927 * 0.322619 * 0.329504 * 0.00000 1.000000 899 Si c 0.828198 * 0.155458 * 0.781062 * 0.00000 1.000000 900 Si c 0.912484 * 0.954072 * 0.481210 * 0.00000 1.000000 901 Si c 0.635491 * 0.253893 * 0.838561 * 0.00000 1.000000 902 Si c 0.687052 * 0.819281 * 0.399482 * 0.00000 1.000000 903 Si c 0.614310 * 0.937902 * 0.526952 * 0.00000 1.000000 904 Si c 0.962839 * 0.213760 * 0.035928 * 0.00000 1.000000 905 Si c 0.645318 * 0.523384 * 0.544087 * 0.00000 1.000000 906 Si c 0.514186 * 0.314388 * 0.981148 * 0.00000 1.000000 907 Si c 0.620543 * 0.975029 * 0.662718 * 0.00000 1.000000 908 Si c 0.869242 * 0.995143 * 0.749818 * 0.00000 1.000000 909 Si c 0.018835 * 0.103003 * 0.598722 * 0.00000 1.000000 910 Si c 0.408728 * 0.961125 * 0.602993 * 0.00000 1.000000 911 Si c 0.373345 * 0.948778 * 0.107313 * 0.00000 1.000000 912 Si c 0.965522 * 0.286341 * 0.366204 * 0.00000 1.000000 913 Si c 0.214229 * 0.087480 * 0.388962 * 0.00000 1.000000 914 Si c 0.730108 * 0.286361 * 0.532143 * 0.00000 1.000000 915 Si c 0.800184 * 0.954542 * 0.853937 * 0.00000 1.000000 916 Si c 0.239292 * 0.410853 * 0.195364 * 0.00000 1.000000 917 Si c 0.887984 * 0.796183 * 0.121372 * 0.00000 1.000000 918 Si c 0.797449 * 0.727850 * 0.045189 * 0.00000 1.000000 919 Si c 0.943163 * 0.358547 * 0.636070 * 0.00000 1.000000 920 Si c 0.199828 * 0.280298 * 0.551138 * 0.00000 1.000000 921 Si c 0.410617 * 0.440737 * 0.855249 * 0.00000 1.000000 922 Si c 0.319637 * 0.754951 * 0.505062 * 0.00000 1.000000 923 Si c 0.493520 * 0.189728 * 0.820875 * 0.00000 1.000000 924 Si c 0.632205 * 0.301241 * 0.910265 * 0.00000 1.000000 925 Si c 0.621070 * 0.881578 * 0.188332 * 0.00000 1.000000 926 Si c 0.943839 * 0.543739 * 0.312466 * 0.00000 1.000000 927 Si c 0.199260 * 0.676171 * 0.452925 * 0.00000 1.000000 928 Si c 0.421146 * 0.005050 * 0.527064 * 0.00000 1.000000 929 Si c 0.591599 * 0.435654 * 0.335325 * 0.00000 1.000000 930 Si c 0.491977 * 0.042876 * 0.966689 * 0.00000 1.000000 931 Si c 0.638202 * 0.696489 * 0.639620 * 0.00000 1.000000 932 Si c 0.717370 * 0.041477 * 0.335144 * 0.00000 1.000000 933 Si c 0.128391 * 0.476903 * 0.628798 * 0.00000 1.000000 934 Si c 0.717856 * 0.156458 * 0.188288 * 0.00000 1.000000 935 Si c 0.073815 * 0.964864 * 0.323132 * 0.00000 1.000000 936 Si c 0.754016 * 0.570697 * 0.730792 * 0.00000 1.000000 937 Si c 0.554982 * 0.236207 * 0.137025 * 0.00000 1.000000 938 Si c 0.534557 * 0.378695 * 0.096983 * 0.00000 1.000000 939 Si c 0.807294 * 0.428944 * 0.468020 * 0.00000 1.000000 940 Si c 0.534027 * 0.427358 * 0.528786 * 0.00000 1.000000 941 Si c 0.296994 * 0.804011 * 0.201427 * 0.00000 1.000000 942 Si c 0.569715 * 0.623726 * 0.554591 * 0.00000 1.000000 943 Si c 0.209679 * 0.799767 * 0.205054 * 0.00000 1.000000 944 Si c 0.460981 * 0.285563 * 0.726464 * 0.00000 1.000000 945 Si c 0.441005 * 0.075665 * 0.085854 * 0.00000 1.000000 946 Si c 0.936076 * 0.154767 * 0.342297 * 0.00000 1.000000 947 Si c 0.557377 * 0.017969 * 0.915198 * 0.00000 1.000000 948 Si c 0.451516 * 0.300878 * 0.340316 * 0.00000 1.000000 949 Si c 0.557242 * 0.805734 * 0.687727 * 0.00000 1.000000 950 Si c 0.773843 * 0.111967 * 0.906142 * 0.00000 1.000000 951 Si c 0.907097 * 0.745251 * 0.312875 * 0.00000 1.000000 952 Si c 0.373776 * 0.777689 * 0.336434 * 0.00000 1.000000 953 Si c 0.316045 * 0.345171 * 0.793896 * 0.00000 1.000000 954 Si c 0.636845 * 0.280970 * 0.272750 * 0.00000 1.000000 955 Si c 0.360885 * 0.105086 * 0.376217 * 0.00000 1.000000 956 Si c 0.851821 * 0.291467 * 0.465475 * 0.00000 1.000000 957 Si c 0.743396 * 0.533642 * 0.903938 * 0.00000 1.000000 958 Si c 0.480407 * 0.783786 * 0.977123 * 0.00000 1.000000 959 Si c 0.479193 * 0.883068 * 0.312667 * 0.00000 1.000000 960 Si c 0.545595 * 0.577191 * 0.361093 * 0.00000 1.000000 961 Si c 0.346516 * 0.485243 * 0.359157 * 0.00000 1.000000 962 Si c 0.757999 * 0.618287 * 0.323384 * 0.00000 1.000000 963 Si c 0.964934 * 0.046249 * 0.408140 * 0.00000 1.000000 964 Si c 0.223346 * 0.981322 * 0.244998 * 0.00000 1.000000 965 Si c 0.308639 * 0.527738 * 0.425446 * 0.00000 1.000000 966 Si c 0.281307 * 0.755145 * 0.961580 * 0.00000 1.000000 967 Si c 0.271105 * 0.336244 * 0.542223 * 0.00000 1.000000 968 Si c 0.662244 * 0.407388 * 0.033931 * 0.00000 1.000000 969 Si c 0.140853 * 0.279990 * 0.746945 * 0.00000 1.000000 970 Si c 0.423849 * 0.476380 * 0.675142 * 0.00000 1.000000 971 Si c 0.951684 * 0.769748 * 0.704684 * 0.00000 1.000000 972 Si c 0.010192 * 0.293271 * 0.234399 * 0.00000 1.000000 973 Si c 0.664006 * 0.413330 * 0.849479 * 0.00000 1.000000 974 Si c 0.165246 * 0.833964 * 0.634504 * 0.00000 1.000000 975 Si c 0.406152 * 0.366268 * 0.533793 * 0.00000 1.000000 976 Si c 0.920020 * 0.038195 * 0.864916 * 0.00000 1.000000 977 Si c 0.750191 * 0.854666 * 0.443358 * 0.00000 1.000000 978 Si c 0.924826 * 0.451083 * 0.542841 * 0.00000 1.000000 979 Si c 0.617971 * 0.988519 * 0.405015 * 0.00000 1.000000 980 Si c 0.029388 * 0.026465 * 0.022885 * 0.00000 1.000000 981 Si c 0.535633 * 0.424295 * 0.740474 * 0.00000 1.000000 982 Si c 0.822291 * 0.952035 * 0.315321 * 0.00000 1.000000 983 Si c 0.550317 * 0.125059 * 0.808163 * 0.00000 1.000000 984 Si c 0.867217 * 0.483097 * 0.933813 * 0.00000 1.000000 985 Si c 0.461123 * 0.628940 * 0.679014 * 0.00000 1.000000 986 Si c 0.932606 * 0.173790 * 0.212513 * 0.00000 1.000000 987 Si c 0.537318 * 0.211937 * 0.629834 * 0.00000 1.000000 988 Si c 0.416192 * 0.718355 * 0.164819 * 0.00000 1.000000 989 Si c 0.123440 * 0.121480 * 0.106002 * 0.00000 1.000000 990 Si c 0.308418 * 0.627429 * 0.196936 * 0.00000 1.000000 991 Si c 0.568291 * 0.091390 * 0.551803 * 0.00000 1.000000 992 Si c 0.141505 * 0.857339 * 0.830403 * 0.00000 1.000000 993 Si c 0.639789 * 0.610537 * 0.611777 * 0.00000 1.000000 994 Si c 0.471066 * 0.919677 * 0.228874 * 0.00000 1.000000 995 Si c 0.802907 * 0.480182 * 0.177442 * 0.00000 1.000000 996 Si c 0.813581 * 0.676746 * 0.925143 * 0.00000 1.000000 997 Si c 0.697585 * 0.915772 * 0.754595 * 0.00000 1.000000 998 Si c 0.442942 * 0.197871 * 0.457083 * 0.00000 1.000000 999 Si c 0.516001 * 0.074423 * 0.041073 * 0.00000 1.000000 1000 Si c 0.653030 * 0.345995 * 0.174594 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c Si c Still-Weber 2 15.3 2.10 11.6 0.00 0.000 3.771 -------------------------------------------------------------------------------- General Three-body potentials : Stillinger-Weber form: -------------------------------------------------------------------------------- Atom Types Force Cst Theta Rhos Cutoffs 1 2 3 (eV) (Angs) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c Si c Si c 45.53 109.470 2.514 2.514 0.000 0.000 0.000 3.771 3.771 7.542 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -4394.61300405 eV Three-body potentials = 287.68375582 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -4106.92924823 eV -------------------------------------------------------------------------------- Total lattice energy = -396255.8923 kJ/(mole unit cells) -------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 131.0218 68.6435 70.6337 2.8021 -0.1210 -0.2859 2 68.6435 130.4038 67.7393 0.5149 0.0307 0.2283 3 70.6337 67.7393 130.9323 -0.1823 -0.2023 -0.1051 4 2.8021 0.5149 -0.1823 30.5116 -0.3051 0.0697 5 -0.1210 0.0307 -0.2023 -0.3051 30.8933 1.2302 6 -0.2859 0.2283 -0.1051 0.0697 1.2302 31.3586 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.012215 -0.004105 -0.004467 -0.001079 0.000007 0.000128 2 -0.004105 0.011868 -0.003925 0.000153 -0.000047 -0.000135 3 -0.004467 -0.003925 0.012079 0.000549 0.000070 0.000024 4 -0.001079 0.000153 0.000549 0.032878 0.000328 -0.000095 5 0.000007 -0.000047 0.000070 0.000328 0.032424 -0.001272 6 0.000128 -0.000135 0.000024 -0.000095 -0.001272 0.031942 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 89.55233 89.59899 89.57566 Shear Modulus (GPa) = 30.84091 30.90879 30.87485 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 3.74138 3.74550 3.74344 Velocity P-wave (km/s) = 7.70127 7.70531 7.70329 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.01116666 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 81.86969 84.25857 82.78817 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.34590 0.36980 Poissons Ratio (y) = 0.33610 0.32498 Poissons Ratio (z) = 0.36570 0.33075 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.00000 0.00000 0.00000 y 0.00000 1.00000 0.00000 z 0.00000 0.00000 1.00000 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.00000 2 = 1.00000 3 = 1.00000 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) : -0.00 0.00 0.00 31.57 34.27 39.46 40.68 42.19 43.23 43.38 44.04 44.20 45.29 45.91 46.13 46.41 47.01 50.29 52.58 53.28 53.87 55.28 56.59 57.95 58.57 58.99 59.83 60.32 61.22 61.37 61.78 62.19 62.58 62.83 63.41 63.70 63.92 64.36 64.75 64.84 65.63 65.94 66.31 67.38 67.52 69.08 69.72 70.68 70.83 71.99 73.01 73.40 73.47 74.34 74.55 75.11 75.25 75.48 75.69 76.34 76.62 77.02 77.79 77.84 78.57 79.06 79.94 80.16 80.42 80.74 81.12 81.28 82.20 82.74 82.94 83.95 84.27 84.59 84.73 84.91 85.60 85.87 86.29 86.60 86.74 87.06 87.43 87.73 87.91 88.08 88.41 89.19 89.35 89.67 90.11 90.24 90.79 90.92 91.14 91.49 91.57 91.75 92.27 92.40 92.84 92.89 93.16 93.25 93.66 93.79 94.19 94.50 94.56 94.73 94.92 95.32 95.57 95.88 96.12 96.51 96.62 96.78 96.89 97.22 97.69 97.82 98.08 98.35 98.60 98.68 99.15 99.33 99.51 99.61 99.72 99.81 100.14 100.53 100.83 100.86 101.12 101.33 101.51 101.80 102.22 102.50 102.60 102.71 102.95 103.15 103.35 103.62 103.95 104.00 104.31 104.45 104.68 105.00 105.08 105.20 105.32 105.79 105.99 106.11 106.21 106.57 106.61 107.04 107.18 107.27 107.68 108.02 108.11 108.25 108.41 108.46 108.91 109.19 109.27 109.86 109.93 110.18 110.37 110.48 110.68 110.76 110.86 111.24 111.57 111.63 111.72 111.88 112.10 112.40 112.61 112.78 112.85 112.99 113.25 113.50 113.60 113.94 114.27 114.42 114.65 114.77 114.92 115.17 115.34 115.49 115.64 115.83 116.11 116.30 116.51 116.68 116.88 117.18 117.31 117.52 117.71 117.87 118.01 118.36 118.48 118.51 118.82 118.88 119.24 119.29 119.73 120.00 120.10 120.27 120.38 120.65 120.89 121.06 121.19 121.49 121.60 121.72 122.10 122.17 122.18 122.43 122.53 122.81 123.00 123.16 123.35 123.41 123.71 123.73 124.01 124.02 124.14 124.33 124.44 124.62 124.71 124.90 125.03 125.32 125.45 125.68 125.91 125.98 126.13 126.27 126.34 126.62 126.68 126.87 126.92 127.10 127.42 127.48 127.65 127.75 127.87 127.93 128.26 128.39 128.61 128.78 128.90 129.01 129.23 129.29 129.45 129.64 129.65 129.89 130.03 130.14 130.29 130.47 130.96 131.03 131.06 131.19 131.29 131.43 131.44 131.57 131.75 131.94 132.15 132.17 132.27 132.43 132.63 132.66 132.82 132.94 133.15 133.30 133.43 133.64 133.93 133.96 134.08 134.15 134.36 134.43 134.61 134.90 135.08 135.21 135.22 135.32 135.48 135.66 135.72 136.04 136.15 136.30 136.39 136.46 136.68 136.76 136.96 137.00 137.14 137.38 137.50 137.57 137.78 137.93 138.06 138.06 138.30 138.40 138.47 138.56 138.82 138.85 138.98 139.15 139.26 139.36 139.39 139.72 139.78 139.92 140.13 140.26 140.28 140.40 140.55 140.73 141.05 141.08 141.13 141.33 141.38 141.53 141.65 141.69 141.79 141.96 142.17 142.39 142.57 142.70 142.83 142.87 142.96 143.24 143.35 143.41 143.46 143.60 143.73 143.89 143.98 144.10 144.35 144.42 144.56 144.61 144.69 144.95 145.33 145.41 145.48 145.60 145.64 145.74 145.90 145.97 146.11 146.15 146.41 146.54 146.67 146.78 146.83 147.05 147.13 147.29 147.34 147.52 147.57 147.73 147.87 148.04 148.09 148.24 148.34 148.47 148.65 148.72 148.86 148.99 149.13 149.34 149.43 149.59 149.71 149.73 149.84 149.93 150.19 150.45 150.59 150.68 150.73 150.91 151.01 151.23 151.27 151.39 151.59 151.74 151.87 152.01 152.19 152.32 152.48 152.55 152.58 152.79 152.97 153.10 153.23 153.23 153.36 153.56 153.63 153.81 153.97 154.04 154.21 154.28 154.40 154.57 154.58 154.67 154.85 155.01 155.15 155.19 155.37 155.40 155.48 155.57 155.72 155.79 156.02 156.17 156.28 156.35 156.54 156.74 156.78 156.85 156.99 157.18 157.26 157.38 157.53 157.67 157.72 157.88 158.11 158.26 158.28 158.37 158.43 158.58 158.79 158.79 158.94 159.06 159.17 159.25 159.47 159.50 159.67 159.74 159.87 159.99 160.16 160.31 160.39 160.45 160.62 160.63 160.79 161.07 161.11 161.25 161.32 161.36 161.52 161.65 161.75 162.00 162.01 162.13 162.20 162.39 162.51 162.56 162.79 162.84 162.94 163.06 163.35 163.46 163.53 163.74 163.80 163.90 163.96 164.15 164.36 164.48 164.60 164.79 164.81 164.93 165.08 165.14 165.29 165.41 165.48 165.57 165.63 165.92 166.03 166.28 166.31 166.49 166.54 166.68 166.88 166.89 167.00 167.08 167.30 167.33 167.54 167.74 167.80 167.95 168.02 168.10 168.18 168.40 168.48 168.65 168.74 168.83 168.95 169.01 169.20 169.24 169.43 169.60 169.71 169.86 170.02 170.05 170.19 170.33 170.37 170.49 170.65 170.72 170.85 171.10 171.18 171.24 171.28 171.42 171.58 171.64 171.88 171.93 171.97 172.12 172.35 172.43 172.62 172.77 172.86 172.98 173.15 173.24 173.33 173.42 173.50 173.72 173.73 173.91 174.01 174.11 174.27 174.41 174.53 174.61 174.76 174.91 175.07 175.12 175.24 175.32 175.41 175.49 175.74 175.83 175.87 176.09 176.25 176.30 176.46 176.58 176.78 176.84 176.97 177.10 177.31 177.33 177.52 177.59 177.66 177.83 177.94 178.21 178.22 178.46 178.54 178.59 178.74 178.93 179.00 179.06 179.16 179.30 179.39 179.58 179.59 179.69 179.93 180.13 180.20 180.28 180.56 180.77 180.79 180.86 180.91 181.06 181.28 181.30 181.53 181.59 181.81 182.02 182.09 182.14 182.21 182.44 182.57 182.72 182.77 182.99 183.15 183.27 183.32 183.44 183.55 183.61 183.75 183.82 184.04 184.29 184.36 184.40 184.50 184.59 184.69 184.89 184.96 185.09 185.40 185.53 185.61 185.76 185.93 185.96 186.05 186.30 186.36 186.50 186.54 186.59 186.68 186.87 186.96 187.14 187.22 187.39 187.68 187.78 187.80 188.05 188.19 188.20 188.38 188.62 188.70 188.86 188.97 189.20 189.29 189.40 189.45 189.48 189.60 189.77 190.00 190.06 190.12 190.51 190.66 190.79 190.89 190.96 191.04 191.16 191.31 191.52 191.54 191.70 191.84 191.95 192.03 192.14 192.39 192.44 192.67 192.69 192.84 192.89 192.99 193.12 193.27 193.42 193.53 193.63 193.79 193.94 194.14 194.26 194.35 194.39 194.83 194.90 195.05 195.15 195.31 195.34 195.48 195.66 195.80 195.87 196.09 196.11 196.34 196.46 196.59 196.70 196.83 196.99 197.04 197.21 197.33 197.43 197.65 197.86 197.87 197.91 198.19 198.27 198.41 198.48 198.50 198.62 198.79 198.95 199.07 199.23 199.42 199.61 199.82 199.92 200.01 200.08 200.09 200.41 200.52 200.59 200.74 200.97 201.04 201.24 201.33 201.40 201.57 201.72 201.84 202.00 202.25 202.32 202.47 202.49 202.61 202.80 202.98 203.15 203.20 203.43 203.55 203.63 203.82 203.93 204.20 204.39 204.49 204.61 204.69 204.80 205.05 205.18 205.39 205.51 205.66 205.81 205.92 205.96 205.98 206.18 206.30 206.39 206.50 206.65 206.74 206.91 207.08 207.34 207.42 207.59 207.64 207.93 207.98 208.09 208.14 208.33 208.46 208.60 208.85 209.01 209.13 209.24 209.28 209.43 209.66 209.88 209.93 210.12 210.24 210.37 210.43 210.68 210.72 211.01 211.18 211.24 211.28 211.53 211.54 211.62 211.76 211.83 212.08 212.19 212.38 212.51 212.77 212.86 212.96 213.32 213.39 213.52 213.55 213.70 213.89 214.03 214.14 214.18 214.34 214.45 214.53 214.60 214.70 215.09 215.42 215.43 215.64 215.66 215.80 215.92 216.05 216.22 216.42 216.52 216.65 216.79 216.96 217.09 217.27 217.43 217.58 217.67 217.76 217.85 218.11 218.20 218.30 218.42 218.58 218.68 219.01 219.19 219.38 219.42 219.59 220.03 220.16 220.34 220.40 220.57 220.75 220.92 221.08 221.36 221.46 221.58 221.81 222.01 222.18 222.29 222.45 222.48 222.66 222.87 223.00 223.20 223.39 223.58 223.82 223.87 224.15 224.27 224.43 224.56 224.71 225.12 225.17 225.54 225.72 225.80 225.94 226.08 226.30 226.52 226.56 226.84 226.99 227.10 227.23 227.36 227.53 227.87 227.98 228.29 228.45 228.70 228.77 228.94 229.36 229.62 229.84 229.86 230.23 230.62 230.81 230.98 231.24 231.44 231.46 231.69 232.08 232.36 232.46 232.88 233.09 233.27 233.51 233.63 233.90 233.97 234.02 234.28 234.57 235.00 235.18 235.55 235.89 236.26 236.52 236.65 236.91 237.14 237.60 238.23 238.44 238.87 239.07 239.71 240.23 240.42 240.57 241.17 241.81 242.25 243.18 243.65 244.00 244.61 245.10 245.76 246.04 246.54 246.80 247.73 248.25 248.66 249.13 250.53 250.59 251.05 251.63 251.80 252.71 253.01 253.56 254.05 254.72 254.77 255.26 255.72 256.11 256.74 257.25 257.49 258.01 258.55 259.03 259.54 259.90 260.55 260.74 261.29 261.59 261.81 262.39 262.54 263.22 263.58 263.77 264.39 264.77 264.81 265.10 265.74 265.92 266.26 266.93 267.37 267.98 268.23 268.41 268.61 269.20 269.71 270.16 270.49 270.88 271.19 271.63 271.82 272.60 272.64 272.77 272.92 273.36 273.67 274.20 274.61 274.79 274.91 275.68 275.80 276.33 276.99 277.38 277.55 277.61 278.10 278.33 278.52 278.97 279.10 279.95 280.11 280.31 280.81 281.13 281.52 282.06 282.22 282.61 282.77 282.89 283.43 283.97 284.30 284.62 285.06 285.52 285.99 286.44 286.85 287.12 287.14 287.40 287.64 288.47 289.04 289.28 289.35 289.88 289.97 290.75 291.01 291.26 291.81 292.12 292.49 292.96 293.21 293.60 294.00 294.53 294.55 294.97 295.10 295.58 296.02 296.14 296.29 296.71 297.14 297.64 298.45 298.70 298.78 299.32 299.57 300.13 300.32 300.51 300.53 300.76 301.30 301.49 301.71 302.19 302.37 302.94 303.05 303.24 303.43 303.84 304.24 304.62 304.67 304.97 305.08 305.57 305.64 305.88 306.26 306.43 306.92 307.31 307.54 308.10 308.22 308.65 308.92 309.00 309.26 309.53 309.69 310.40 310.45 311.01 311.35 311.46 311.48 312.03 312.15 312.44 312.53 312.70 312.91 313.03 313.54 313.63 313.96 314.11 314.44 314.53 315.06 315.23 315.65 315.71 316.19 316.40 316.59 316.87 317.13 317.32 317.66 317.72 318.22 318.33 318.60 318.76 319.34 319.53 319.65 319.82 320.04 320.34 320.80 320.93 321.22 321.62 321.72 321.90 322.20 322.42 322.84 322.93 323.36 323.85 324.05 324.29 324.46 324.69 324.93 325.05 325.10 325.48 325.71 326.08 326.27 326.47 326.68 326.81 327.30 327.60 328.14 328.37 328.63 328.94 329.02 329.17 329.51 329.69 329.89 330.17 330.56 330.58 330.89 331.25 331.58 331.63 332.14 332.22 332.52 332.75 332.97 333.29 333.44 333.66 333.74 334.22 334.60 334.77 335.05 335.18 335.68 335.78 335.96 336.16 336.46 336.75 336.86 336.99 337.38 337.72 337.99 338.52 338.56 338.82 338.93 339.13 339.37 339.76 339.86 340.30 340.57 340.76 340.88 340.98 341.44 341.45 341.94 342.16 342.25 342.30 342.69 342.81 343.05 343.53 343.65 343.84 344.23 344.32 344.63 344.79 345.12 345.54 345.65 345.91 346.18 346.33 346.45 346.66 346.96 347.08 347.25 347.44 347.93 348.03 348.40 348.79 348.90 349.37 349.47 349.61 349.80 350.08 350.24 350.68 350.72 351.01 351.51 351.85 352.19 352.48 352.73 353.14 353.50 353.66 353.88 354.02 354.15 354.41 354.58 354.78 355.03 355.28 355.59 355.65 356.07 356.37 356.61 356.92 357.01 357.28 357.56 357.96 358.12 358.31 358.59 358.90 359.27 359.49 359.74 359.81 360.48 360.56 360.61 360.71 360.97 361.16 361.59 361.91 361.95 362.16 362.40 362.79 363.17 363.30 363.65 363.82 364.09 364.33 364.60 364.68 364.82 365.00 365.47 365.63 366.09 366.53 366.83 366.89 367.09 367.38 367.74 367.88 368.14 368.40 368.48 368.86 368.89 369.04 369.68 369.91 370.07 370.31 370.38 370.70 371.12 371.24 371.66 371.85 372.02 372.39 372.64 372.99 373.21 373.70 373.89 374.21 374.44 374.77 374.88 374.95 375.08 375.55 375.75 375.99 376.25 376.35 376.85 377.02 377.14 377.36 377.51 378.01 378.12 378.25 378.68 378.98 379.20 379.39 379.51 379.95 380.03 380.11 380.68 380.85 380.96 381.25 381.49 381.68 381.85 382.28 382.34 382.59 382.95 383.56 383.67 383.71 384.16 384.24 384.49 384.65 385.06 385.28 385.62 385.87 385.95 385.99 386.42 386.64 386.88 387.16 387.42 387.62 387.79 387.91 388.43 388.58 388.82 389.14 389.44 389.60 389.96 390.15 390.39 390.67 390.95 391.20 391.69 391.73 391.99 392.28 392.38 392.74 392.92 393.26 393.45 393.66 393.80 394.07 394.19 394.50 394.63 395.02 395.11 395.43 395.81 395.95 396.34 396.43 396.62 396.78 396.95 397.30 397.44 397.66 397.87 398.04 398.08 398.41 398.77 398.98 399.26 399.41 399.86 399.92 400.20 400.45 400.75 400.84 401.12 401.41 401.98 402.10 402.34 402.59 402.83 402.85 403.11 403.48 403.61 404.03 404.05 404.23 404.38 404.66 404.79 405.24 405.53 405.60 405.71 406.14 406.35 406.41 406.90 407.29 407.46 407.67 407.77 407.90 408.17 408.27 408.51 408.68 408.80 409.20 409.56 409.75 409.88 409.96 410.38 410.53 410.62 411.09 411.12 411.26 411.84 412.01 412.12 412.25 412.41 412.47 412.75 412.99 413.31 413.77 413.85 414.03 414.06 414.33 414.41 414.56 414.64 415.03 415.27 415.51 415.67 415.98 416.13 416.19 416.48 416.64 416.79 417.16 417.36 417.58 417.86 418.02 418.10 418.41 418.60 418.82 418.83 419.28 419.50 419.67 419.74 420.01 420.20 420.34 420.67 420.86 421.17 421.38 421.47 421.57 421.77 421.83 422.17 422.28 422.30 422.50 422.95 423.15 423.27 423.41 423.71 423.74 423.93 424.07 424.33 424.73 425.02 425.11 425.20 425.55 425.73 425.90 425.97 426.21 426.40 426.81 426.85 427.07 427.33 427.49 427.70 427.83 428.01 428.07 428.22 428.64 428.84 429.09 429.19 429.27 429.49 429.81 430.03 430.20 430.25 430.49 430.75 430.99 431.13 431.49 431.63 431.86 431.97 432.03 432.20 432.52 432.58 432.71 432.96 433.20 433.27 433.52 433.61 433.84 434.09 434.29 434.37 434.60 434.84 435.13 435.25 435.52 435.77 435.92 436.08 436.24 436.38 436.70 436.80 437.26 437.30 437.44 437.54 437.67 437.95 438.02 438.31 438.43 438.57 438.67 438.89 439.00 439.25 439.42 439.61 439.77 439.96 440.04 440.31 440.53 440.77 441.05 441.15 441.36 441.48 441.64 441.73 441.78 442.03 442.31 442.43 442.50 442.78 442.85 443.16 443.32 443.50 443.65 443.96 444.08 444.38 444.56 444.72 444.94 445.05 445.12 445.33 445.38 445.72 445.86 445.98 446.06 446.41 446.53 446.90 446.98 447.20 447.41 447.62 447.75 447.80 448.08 448.31 448.47 448.59 448.71 448.98 449.09 449.35 449.64 449.81 449.88 450.02 450.20 450.31 450.61 450.70 450.95 451.08 451.17 451.24 451.46 451.98 452.05 452.13 452.22 452.50 452.69 452.87 453.07 453.16 453.19 453.47 453.55 453.77 454.11 454.24 454.36 454.57 454.77 454.81 455.08 455.19 455.32 455.55 455.71 455.87 456.07 456.18 456.21 456.49 456.56 456.82 456.91 457.19 457.41 457.47 457.55 457.66 457.89 458.16 458.23 458.43 458.52 458.65 458.89 458.98 459.11 459.24 459.49 459.53 459.80 459.90 460.19 460.23 460.42 460.58 460.72 461.00 461.09 461.35 461.41 461.52 461.57 461.71 462.00 462.16 462.25 462.50 462.57 462.69 462.85 463.01 463.36 463.49 463.92 463.97 464.12 464.22 464.33 464.58 464.72 464.81 464.86 465.03 465.22 465.39 465.49 465.80 466.13 466.18 466.35 466.58 466.72 467.06 467.09 467.22 467.42 467.48 467.70 467.84 468.05 468.11 468.33 468.56 468.70 468.73 469.01 469.25 469.31 469.46 469.75 469.98 470.10 470.22 470.37 470.59 470.70 470.84 470.89 471.10 471.16 471.35 471.51 471.59 471.70 471.79 472.17 472.25 472.50 472.53 472.76 472.98 473.03 473.22 473.27 473.37 473.52 473.55 473.68 473.90 473.99 474.26 474.32 474.41 474.68 474.91 474.93 475.05 475.08 475.25 475.55 475.65 475.81 475.94 476.00 476.29 476.35 476.60 476.78 476.93 476.98 477.19 477.43 477.51 477.66 477.77 477.78 477.87 478.00 478.25 478.34 478.62 478.76 478.83 478.91 478.97 479.04 479.17 479.50 479.55 479.65 479.92 480.04 480.17 480.37 480.51 480.56 480.71 480.81 480.98 481.02 481.16 481.39 481.46 481.61 481.69 481.84 481.95 482.02 482.26 482.28 482.34 482.50 482.70 482.75 482.89 483.03 483.14 483.24 483.33 483.56 483.66 483.73 483.86 483.96 484.05 484.21 484.33 484.54 484.59 484.88 484.93 484.95 485.14 485.32 485.49 485.65 485.72 485.83 485.94 486.01 486.20 486.36 486.59 486.64 486.73 486.90 486.96 487.13 487.21 487.30 487.40 487.56 487.59 487.74 487.84 487.88 488.03 488.11 488.21 488.27 488.48 488.52 488.60 488.84 489.02 489.09 489.24 489.32 489.47 489.54 489.68 489.73 489.78 489.97 490.27 490.35 490.41 490.45 490.51 490.73 490.99 491.03 491.08 491.25 491.29 491.41 491.49 491.66 491.86 491.90 492.04 492.08 492.22 492.27 492.38 492.45 492.58 492.78 492.87 492.95 493.10 493.21 493.26 493.31 493.40 493.62 493.76 493.83 493.89 493.93 494.00 494.13 494.21 494.35 494.52 494.62 494.71 494.79 494.93 495.11 495.12 495.20 495.40 495.47 495.53 495.55 495.66 495.83 496.03 496.08 496.15 496.24 496.38 496.51 496.54 496.65 496.71 496.85 496.96 496.98 497.24 497.27 497.35 497.41 497.58 497.66 497.87 497.97 498.02 498.05 498.24 498.31 498.41 498.50 498.54 498.62 498.79 498.85 498.98 499.10 499.18 499.26 499.40 499.43 499.48 499.58 499.77 499.86 499.98 500.06 500.15 500.23 500.30 500.43 500.55 500.65 500.77 500.86 501.10 501.14 501.22 501.37 501.44 501.50 501.54 501.69 501.83 501.99 502.10 502.20 502.30 502.35 502.44 502.54 502.63 502.71 502.78 502.84 502.92 503.12 503.24 503.35 503.38 503.54 503.59 503.80 503.85 503.97 504.11 504.17 504.22 504.38 504.53 504.55 504.62 504.79 504.83 504.89 505.03 505.15 505.32 505.36 505.40 505.42 505.46 505.47 505.66 505.77 505.88 505.97 506.04 506.10 506.22 506.26 506.38 506.55 506.68 506.76 506.82 506.95 506.99 507.06 507.21 507.34 507.43 507.46 507.57 507.63 507.75 507.86 507.92 507.98 508.01 508.11 508.17 508.34 508.36 508.42 508.53 508.66 508.79 508.88 509.02 509.06 509.15 509.22 509.34 509.41 509.57 509.65 509.72 509.79 509.87 509.99 510.06 510.11 510.26 510.36 510.39 510.43 510.55 510.70 510.81 510.97 510.98 511.09 511.12 511.24 511.30 511.44 511.49 511.59 511.65 511.78 511.83 511.85 512.06 512.17 512.20 512.31 512.37 512.50 512.53 512.61 512.68 512.78 512.85 512.93 512.99 513.09 513.15 513.25 513.31 513.40 513.47 513.55 513.61 513.71 513.87 513.95 514.05 514.10 514.19 514.32 514.42 514.49 514.63 514.73 514.84 514.87 514.95 515.02 515.05 515.10 515.20 515.32 515.37 515.41 515.54 515.61 515.72 515.77 515.85 515.89 516.02 516.10 516.25 516.30 516.39 516.50 516.55 516.70 516.74 516.81 516.84 516.96 516.97 517.06 517.16 517.20 517.34 517.46 517.53 517.57 517.61 517.77 517.80 517.86 517.89 517.97 518.04 518.16 518.19 518.33 518.41 518.46 518.49 518.63 518.67 518.69 518.81 518.88 519.05 519.10 519.18 519.35 519.48 519.53 519.57 519.62 519.69 519.76 519.87 519.92 520.01 520.11 520.21 520.32 520.40 520.52 520.53 520.59 520.68 520.71 520.83 520.92 520.99 521.12 521.29 521.32 521.41 521.47 521.52 521.58 521.76 521.82 521.92 521.92 521.96 522.14 522.15 522.21 522.30 522.38 522.42 522.51 522.56 522.64 522.65 522.74 522.84 522.93 523.04 523.13 523.21 523.37 523.41 523.54 523.57 523.64 523.74 523.90 523.93 523.96 524.09 524.16 524.17 524.27 524.35 524.46 524.48 524.67 524.74 524.80 524.84 524.97 525.05 525.12 525.19 525.20 525.28 525.33 525.40 525.52 525.64 525.69 525.76 525.83 525.94 526.05 526.09 526.23 526.28 526.37 526.45 526.53 526.60 526.63 526.76 526.80 526.89 527.04 527.10 527.17 527.21 527.31 527.34 527.45 527.47 527.59 527.65 527.69 527.79 527.91 528.00 528.07 528.13 528.17 528.18 528.24 528.39 528.54 528.62 528.71 528.75 528.81 528.88 528.99 529.01 529.17 529.18 529.29 529.40 529.50 529.60 529.65 529.75 529.85 529.91 529.92 529.97 530.09 530.21 530.34 530.39 530.50 530.55 530.61 530.67 530.85 530.91 530.98 531.04 531.13 531.22 531.26 531.34 531.40 531.44 531.61 531.68 531.74 531.82 531.97 532.03 532.05 532.17 532.22 532.35 532.38 532.46 532.49 532.57 532.61 532.73 532.83 532.90 532.97 533.12 533.15 533.19 533.33 533.36 533.44 533.56 533.73 533.76 533.85 533.92 534.09 534.12 534.20 534.27 534.36 534.40 534.46 534.58 534.62 534.68 534.90 534.98 535.05 535.06 535.20 535.23 535.39 535.44 535.56 535.64 535.68 535.75 535.83 535.96 536.08 536.16 536.25 536.32 536.38 536.42 536.48 536.64 536.73 536.84 536.92 537.02 537.14 537.17 537.25 537.36 537.36 537.48 537.53 537.64 537.74 537.87 537.93 538.00 538.08 538.14 538.28 538.43 538.49 538.60 538.72 538.77 538.86 538.94 539.00 539.12 539.18 539.31 539.36 539.42 539.44 539.52 539.61 539.78 539.87 540.02 540.13 540.18 540.33 540.35 540.40 540.48 540.52 540.65 540.75 540.91 540.99 541.06 541.13 541.32 541.34 541.36 541.59 541.65 541.77 541.83 541.94 541.99 542.06 542.15 542.20 542.41 542.44 542.60 542.67 542.86 542.96 543.05 543.07 543.19 543.29 543.39 543.51 543.60 543.66 543.80 543.90 543.95 544.11 544.24 544.30 544.46 544.48 544.62 544.68 544.75 544.87 544.98 545.09 545.23 545.29 545.50 545.51 545.61 545.67 545.73 545.78 545.86 545.92 546.00 546.20 546.28 546.33 546.38 546.60 546.65 546.78 546.83 547.12 547.17 547.36 547.40 547.53 547.59 547.62 547.75 547.82 547.91 548.07 548.14 548.27 548.36 548.42 548.56 548.65 548.74 548.79 548.89 548.96 549.19 549.25 549.43 549.50 549.61 549.71 549.81 549.89 549.97 550.10 550.25 550.29 550.36 550.56 550.60 550.76 550.85 550.94 550.98 551.08 551.20 551.30 551.38 551.61 551.68 551.95 552.06 552.18 552.36 552.39 552.49 552.56 552.69 552.73 552.90 553.02 553.16 553.48 553.53 553.59 553.68 553.87 553.93 554.09 554.25 554.30 554.31 554.54 554.66 554.75 554.85 555.12 555.22 555.41 555.50 555.61 555.77 555.89 555.92 556.02 556.27 556.38 556.53 556.63 556.67 556.84 557.07 557.20 557.34 557.48 557.59 557.69 557.82 557.92 558.09 558.22 558.32 558.38 558.51 558.73 558.79 559.00 559.04 559.40 559.69 559.78 559.86 559.92 560.55 560.85 561.12 561.32 561.52 561.79 561.80 561.88 562.28 562.71 562.75 563.02 563.24 563.35 563.50 563.85 564.00 564.24 564.36 564.75 564.90 565.04 565.26 565.65 565.74 565.92 566.01 566.22 566.36 566.64 566.93 567.27 567.46 567.64 567.97 568.08 569.36 569.47 569.71 570.19 570.53 571.09 571.56 571.62 572.00 572.14 573.11 573.22 573.54 573.99 574.55 574.83 575.10 575.24 577.18 577.33 577.92 578.17 578.35 578.86 579.20 579.54 580.03 580.77 581.31 581.53 581.68 581.93 582.81 583.10 583.21 583.63 584.40 586.40 586.57 586.98 587.50 588.15 588.67 589.81 591.53 591.57 592.27 593.55 593.67 593.94 594.69 595.32 596.12 596.79 597.25 597.68 598.28 598.90 599.97 603.88 606.73 615.94 619.73 621.64 621.75 622.62 625.60 630.49 630.94 Thermal conductivity: Lorentzian broadening factor = 1.051921 cm-1 = 0.130422 meV Frequency cutoff for AF term = 61.582000 cm-1 = 7.635237 meV Transverse speed of sound = 3741.382863 m/s Longitudinal speed of sound = 7701.271103 m/s Estimated B for propagation = 32.538828 s/km**2 = 1.154524 10**14 rads**2/s -------------------------------------------------------------------------------- Mode : Frequency Mode diffusivity Thermal conductivity : (cm-1) (cm**2/s) (W/m.K) -------------------------------------------------------------------------------- 31 61.7823 0.0259313938 0.0016787781 32 62.1944 0.0421650326 0.0027294643 33 62.5803 0.0366752218 0.0023738742 34 62.8344 0.0431239949 0.0027911131 35 63.4075 0.0417058173 0.0026989507 36 63.7020 0.0281092839 0.0018189342 37 63.9186 0.0284732440 0.0018423884 38 64.3584 0.0245784584 0.0015902009 39 64.7521 0.0332451852 0.0021507199 40 64.8430 0.0245542387 0.0015884435 41 65.6273 0.0205052752 0.0013262514 42 65.9393 0.0206571346 0.0013359685 43 66.3074 0.0286510986 0.0018527933 44 67.3768 0.0162524202 0.0010507150 45 67.5198 0.0200863134 0.0012985273 46 69.0787 0.0073812708 0.0004769854 47 69.7187 0.0066551920 0.0004299923 48 70.6782 0.0075388497 0.0004869600 49 70.8314 0.0106987084 0.0006910374 50 71.9904 0.0107282980 0.0006927292 51 73.0091 0.0080822764 0.0005217274 52 73.4047 0.0067807774 0.0004376645 53 73.4721 0.0124677191 0.0008047122 54 74.3439 0.0180143415 0.0011624250 55 74.5539 0.0207675503 0.0013400032 56 75.1134 0.0318826406 0.0020568626 57 75.2504 0.0313994864 0.0020256128 58 75.4763 0.0226239509 0.0014593991 59 75.6913 0.0127315052 0.0008212178 60 76.3419 0.0088856316 0.0005730398 61 76.6170 0.0115730672 0.0007462941 62 77.0157 0.0147518424 0.0009511673 63 77.7879 0.0226361019 0.0014591938 64 77.8428 0.0166078554 0.0010705768 65 78.5716 0.0208965026 0.0013467382 66 79.0553 0.0169624694 0.0010930382 67 79.9369 0.0123446033 0.0007952561 68 80.1569 0.0131957943 0.0008500337 69 80.4199 0.0115387320 0.0007432307 70 80.7376 0.0107276990 0.0006909229 71 81.1189 0.0079359703 0.0005110599 72 81.2770 0.0096996006 0.0006246034 73 82.2031 0.0100647777 0.0006479313 74 82.7427 0.0092867556 0.0005977435 75 82.9408 0.0102369771 0.0006588633 76 83.9453 0.0095072662 0.0006117023 77 84.2674 0.0106669087 0.0006862432 78 84.5882 0.0123386067 0.0007937077 79 84.7274 0.0069002786 0.0004438554 80 84.9064 0.0150682377 0.0009691973 81 85.6007 0.0118845908 0.0007642504 82 85.8680 0.0125540401 0.0008072293 83 86.2916 0.0104620294 0.0006726185 84 86.5969 0.0095485082 0.0006138250 85 86.7361 0.0167921598 0.0010794327 86 87.0571 0.0151468269 0.0009735637 87 87.4304 0.0186862064 0.0012009081 88 87.7281 0.0130002610 0.0008354057 89 87.9134 0.0152684735 0.0009811016 90 88.0806 0.0175339822 0.0011266123 91 88.4112 0.0137654556 0.0008843743 92 89.1861 0.0103929957 0.0006675319 93 89.3451 0.0136678375 0.0008778242 94 89.6671 0.0184454174 0.0011845363 95 90.1075 0.0129509336 0.0008315632 96 90.2392 0.0098226455 0.0006306711 97 90.7944 0.0244616149 0.0015702767 98 90.9209 0.0251522022 0.0016145371 99 91.1366 0.0161250124 0.0010349979 100 91.4903 0.0176567014 0.0011331708 101 91.5701 0.0209504072 0.0013445165 102 91.7543 0.0104373278 0.0006697843 103 92.2714 0.0174513285 0.0011196833 104 92.4030 0.0104748615 0.0006720396 105 92.8362 0.0145199810 0.0009314210 106 92.8893 0.0172866454 0.0011088748 107 93.1637 0.0104125582 0.0006678622 108 93.2456 0.0113205108 0.0007260772 109 93.6627 0.0218374761 0.0014004078 110 93.7887 0.0123871986 0.0007943384 111 94.1942 0.0187932301 0.0012049546 112 94.4959 0.0105204532 0.0006744604 113 94.5643 0.0207590656 0.0013308193 114 94.7281 0.0131243208 0.0008413223 115 94.9244 0.0107165417 0.0006869250 116 95.3248 0.0128082764 0.0008208847 117 95.5725 0.0131524195 0.0008428648 118 95.8765 0.0125367204 0.0008033188 119 96.1184 0.0097171317 0.0006225920 120 96.5074 0.0067212329 0.0004305784 121 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917 210.4293 0.0051591250 0.0003092899 918 210.6806 0.0068812219 0.0004124474 919 210.7243 0.0084374788 0.0005057089 920 211.0068 0.0061608384 0.0003691732 921 211.1788 0.0077560812 0.0004647007 922 211.2389 0.0069952592 0.0004190965 923 211.2787 0.0070234942 0.0004207747 924 211.5319 0.0074556392 0.0004465743 925 211.5417 0.0072292988 0.0004330136 926 211.6234 0.0078704759 0.0004713875 927 211.7614 0.0108303363 0.0006485915 928 211.8338 0.0069732167 0.0004175777 929 212.0769 0.0068847861 0.0004122022 930 212.1902 0.0088659390 0.0005307686 931 212.3787 0.0054767474 0.0003278217 932 212.5135 0.0086769555 0.0005193205 933 212.7743 0.0078766701 0.0004713245 934 212.8567 0.0097799481 0.0005851742 935 212.9629 0.0083389300 0.0004989097 936 213.3250 0.0059169806 0.0003539040 937 213.3889 0.0082351735 0.0004925335 938 213.5159 0.0082694328 0.0004945320 939 213.5516 0.0092330606 0.0005521434 940 213.6977 0.0073306795 0.0004383281 941 213.8871 0.0100910314 0.0006032876 942 214.0306 0.0097245193 0.0005813086 943 214.1391 0.0073881680 0.0004416084 944 214.1846 0.0084849781 0.0005071487 945 214.3407 0.0089188361 0.0005330134 946 214.4526 0.0097268944 0.0005812525 947 214.5262 0.0070899447 0.0004236504 948 214.6033 0.0060169302 0.0003595115 949 214.6952 0.0069156876 0.0004131815 950 215.0891 0.0089018004 0.0005316733 951 215.4224 0.0068810950 0.0004108726 952 215.4279 0.0087707446 0.0005237019 953 215.6433 0.0067900345 0.0004053626 954 215.6619 0.0059532507 0.0003554016 955 215.7960 0.0091273781 0.0005448336 956 215.9161 0.0085349529 0.0005094207 957 216.0500 0.0107133953 0.0006393744 958 216.2159 0.0070912638 0.0004231488 959 216.4185 0.0075561324 0.0004508139 960 216.5176 0.0109558884 0.0006535974 961 216.6465 0.0106530735 0.0006354655 962 216.7936 0.0092185644 0.0005498297 963 216.9570 0.0085471099 0.0005097136 964 217.0884 0.0075121011 0.0004479419 965 217.2671 0.0084512069 0.0005038666 966 217.4281 0.0075331552 0.0004490725 967 217.5776 0.0059294897 0.0003534302 968 217.6676 0.0048719890 0.0002903760 969 217.7560 0.0059924701 0.0003571320 970 217.8492 0.0059224014 0.0003529292 971 218.1097 0.0065234005 0.0003886609 972 218.1986 0.0070115250 0.0004177126 973 218.2995 0.0066523115 0.0003962796 974 218.4195 0.0063854751 0.0003803465 975 218.5805 0.0065598841 0.0003906834 976 218.6769 0.0054760324 0.0003261071 977 219.0148 0.0058804511 0.0003500935 978 219.1900 0.0063241514 0.0003764548 979 219.3768 0.0083011293 0.0004940613 980 219.4174 0.0084851204 0.0005049950 981 219.5887 0.0068171178 0.0004056658 982 220.0338 0.0051723304 0.0003076762 983 220.1647 0.0066817564 0.0003974213 984 220.3450 0.0061803467 0.0003675433 985 220.3983 0.0082228828 0.0004889906 986 220.5711 0.0082146414 0.0004884305 987 220.7546 0.0066350698 0.0003944514 988 220.9204 0.0069169017 0.0004111495 989 221.0799 0.0089400641 0.0005313383 990 221.3582 0.0049594505 0.0002946887 991 221.4553 0.0087168137 0.0005179078 992 221.5768 0.0063575418 0.0003776939 993 221.8124 0.0063522135 0.0003773032 994 222.0114 0.0088064623 0.0005229915 995 222.1750 0.0097368532 0.0005781658 996 222.2922 0.0079794018 0.0004737635 997 222.4450 0.0056530803 0.0003355992 998 222.4835 0.0068059324 0.0004040260 999 222.6574 0.0073471400 0.0004360907 1000 222.8695 0.0072716047 0.0004315305 1001 222.9963 0.0069619992 0.0004131132 1002 223.1990 0.0072958072 0.0004328471 1003 223.3880 0.0069168501 0.0004102992 1004 223.5752 0.0074760095 0.0004433980 1005 223.8208 0.0093174075 0.0005524961 1006 223.8656 0.0061167789 0.0003626941 1007 224.1534 0.0073453373 0.0004354358 1008 224.2702 0.0085685965 0.0005079013 1009 224.4267 0.0080862440 0.0004792467 1010 224.5631 0.0087918062 0.0005210032 1011 224.7066 0.0120765840 0.0007155726 1012 225.1238 0.0085821707 0.0005083390 1013 225.1718 0.0074964093 0.0004440092 1014 225.5448 0.0065741465 0.0003892609 1015 225.7191 0.0084685965 0.0005013587 1016 225.8006 0.0075597165 0.0004475201 1017 225.9356 0.0092296328 0.0005463133 1018 226.0797 0.0064886341 0.0003840232 1019 226.2989 0.0070952001 0.0004198438 1020 226.5167 0.0060405903 0.0003573732 1021 226.5589 0.0092123673 0.0005450022 1022 226.8401 0.0090022995 0.0005324470 1023 226.9852 0.0108074576 0.0006391351 1024 227.1039 0.0063552496 0.0003758008 1025 227.2332 0.0103431614 0.0006115479 1026 227.3589 0.0082734338 0.0004891210 1027 227.5338 0.0114574556 0.0006772574 1028 227.8722 0.0105766278 0.0006250100 1029 227.9822 0.0125833215 0.0007435225 1030 228.2871 0.0113093772 0.0006680731 1031 228.4514 0.0081169563 0.0004794212 1032 228.6965 0.0096160616 0.0005678450 1033 228.7654 0.0150048124 0.0008860075 1034 228.9380 0.0080959416 0.0004779800 1035 229.3563 0.0131356966 0.0007752451 1036 229.6194 0.0087861137 0.0005184229 1037 229.8351 0.0081419013 0.0004803218 1038 229.8585 0.0136036437 0.0008025146 1039 230.2313 0.0122752437 0.0007239155 1040 230.6176 0.0104934173 0.0006186278 1041 230.8137 0.0118255368 0.0006970429 1042 230.9822 0.0187114532 0.0011027642 1043 231.2360 0.0112038897 0.0006601585 1044 231.4358 0.0165798564 0.0009767530 1045 231.4574 0.0221450204 0.0013045837 1046 231.6856 0.0140497225 0.0008275179 1047 232.0809 0.0169188057 0.0009961615 1048 232.3579 0.0172788168 0.0010171129 1049 232.4581 0.0189573829 0.0011158235 1050 232.8843 0.0177931519 0.0010469074 1051 233.0918 0.0179946253 0.0010585693 1052 233.2704 0.0133416683 0.0007847272 1053 233.5105 0.0095872115 0.0005637798 1054 233.6315 0.0203320113 0.0011955051 1055 233.9023 0.0103720856 0.0006097249 1056 233.9660 0.0089223951 0.0005244752 1057 234.0195 0.0151679989 0.0008915617 1058 234.2785 0.0117162531 0.0006885143 1059 234.5703 0.0183022762 0.0010752705 1060 235.0001 0.0196381476 0.0011533167 1061 235.1809 0.0142465887 0.0008365457 1062 235.5518 0.0130233259 0.0007644663 1063 235.8858 0.0107135713 0.0006286984 1064 236.2585 0.0160120531 0.0009393159 1065 236.5241 0.0137880916 0.0008086608 1066 236.6523 0.0083944240 0.0004922704 1067 236.9114 0.0111182669 0.0006518534 1068 237.1376 0.0098542484 0.0005776289 1069 237.5988 0.0114202905 0.0006691510 1070 238.2341 0.0083749934 0.0004904391 1071 238.4395 0.0095333448 0.0005581696 1072 238.8696 0.0106060101 0.0006207341 1073 239.0746 0.0089774673 0.0005253244 1074 239.7057 0.0066583469 0.0003893982 1075 240.2257 0.0044148389 0.0002580710 1076 240.4219 0.0041373700 0.0002418086 1077 240.5692 0.0042479599 0.0002482391 1078 241.1694 0.0043372977 0.0002533223 1079 241.8118 0.0030711981 0.0001792707 1080 242.2456 0.0027693704 0.0001615889 1081 243.1774 0.0037896988 0.0002209362 1082 243.6459 0.0025927599 0.0001510911 1083 243.9987 0.0019702476 0.0001147776 1084 244.6100 0.0017572069 0.0001023096 1085 245.0982 0.0019365899 0.0001127033 1086 245.7613 0.0027882605 0.0001621688 1087 246.0396 0.0022846626 0.0001328448 1088 246.5376 0.0024576809 0.0001428395 1089 246.8016 0.0021834858 0.0001268724 1090 247.7314 0.0021441742 0.0001244810 1091 248.2507 0.0027932509 0.0001620852 1092 248.6560 0.0022283528 0.0001292568 1093 249.1266 0.0028971934 0.0001679796 1094 250.5342 0.0049362887 0.0002858299 1095 250.5937 0.0026723967 0.0001547333 1096 251.0487 0.0060128353 0.0003479979 1097 251.6261 0.0045322753 0.0002621667 1098 251.7966 0.0086870290 0.0005024153 1099 252.7119 0.0077625722 0.0004485614 1100 253.0086 0.0102059977 0.0005895895 1101 253.5590 0.0094163102 0.0005436864 1102 254.0460 0.0241091927 0.0013913919 1103 254.7238 0.0140184827 0.0008085142 1104 254.7742 0.0306648576 0.0017685068 1105 255.2581 0.0187037265 0.0010781853 1106 255.7221 0.0234357868 0.0013503682 1107 256.1096 0.0221719899 0.0012770745 1108 256.7363 0.0232047129 0.0013357547 1109 257.2534 0.0145940420 0.0008396732 1110 257.4913 0.0139999091 0.0008053051 1111 258.0150 0.0130234310 0.0007487580 1112 258.5495 0.0174775011 0.0010043179 1113 259.0269 0.0164985429 0.0009476258 1114 259.5444 0.0156265347 0.0008970902 1115 259.9042 0.0190341092 0.0010923310 1116 260.5530 0.0153855837 0.0008823922 1117 260.7406 0.0133707150 0.0007666956 1118 261.2894 0.0111971087 0.0006417143 1119 261.5868 0.0153812763 0.0008812559 1120 261.8058 0.0150387594 0.0008614472 1121 262.3850 0.0205386099 0.0011758214 1122 262.5427 0.0208929642 0.0011959230 1123 263.2228 0.0209658718 0.0011992951 1124 263.5839 0.0209167653 0.0011960610 1125 263.7743 0.0263043969 0.0015038541 1126 264.3937 0.0274422254 0.0015679470 1127 264.7668 0.0313427968 0.0017901511 1128 264.8068 0.0338263080 0.0019319210 1129 265.1006 0.0398315244 0.0022742356 1130 265.7438 0.0218395075 0.0012461620 1131 265.9192 0.0187673281 0.0010706772 1132 266.2555 0.0213678029 0.0012186272 1133 266.9265 0.0200316426 0.0011416621 1134 267.3667 0.0308868134 0.0017595576 1135 267.9753 0.0207355155 0.0011805412 1136 268.2252 0.0270331948 0.0015387041 1137 268.4110 0.0252254747 0.0014355432 1138 268.6118 0.0260190102 0.0014804043 1139 269.2017 0.0210063865 0.0011944936 1140 269.7065 0.0174535832 0.0009919658 1141 270.1603 0.0161939323 0.0009199537 1142 270.4923 0.0176672681 0.0010033158 1143 270.8779 0.0151133693 0.0008579470 1144 271.1915 0.0181170413 0.0010281317 1145 271.6299 0.0200693390 0.0011384183 1146 271.8221 0.0253033244 0.0014350326 1147 272.5985 0.0186961598 0.0010594839 1148 272.6419 0.0302670799 0.0017151153 1149 272.7666 0.0188590272 0.0010685306 1150 272.9196 0.0264544110 0.0014986430 1151 273.3619 0.0183326567 0.0010380778 1152 273.6697 0.0193616263 0.0010959987 1153 274.1956 0.0301911141 0.0017081032 1154 274.6062 0.0226697583 0.0012820338 1155 274.7905 0.0208220666 0.0011773199 1156 274.9136 0.0218861114 0.0012373271 1157 275.6805 0.0128987816 0.0007286566 1158 275.7984 0.0195160071 0.0011023324 1159 276.3289 0.0148566597 0.0008386984 1160 276.9947 0.0138806132 0.0007830603 1161 277.3820 0.0265283017 0.0014959682 1162 277.5496 0.0279926946 0.0015782740 1163 277.6118 0.0220393748 0.0012425361 1164 278.0978 0.0169475229 0.0009549871 1165 278.3314 0.0172402180 0.0009712453 1166 278.5163 0.0254406449 0.0014329500 1167 278.9711 0.0161864160 0.0009112732 1168 279.0974 0.0269786052 0.0015186593 1169 279.9474 0.0195830571 0.0011013800 1170 280.1113 0.0300138522 0.0016877349 1171 280.3070 0.0147198927 0.0008275580 1172 280.8147 0.0163270972 0.0009174291 1173 281.1286 0.0154733853 0.0008691731 1174 281.5217 0.0169648524 0.0009525598 1175 282.0579 0.0224911871 0.0012621482 1176 282.2152 0.0199690937 0.0011204297 1177 282.6137 0.0207225356 0.0011622170 1178 282.7692 0.0162358316 0.0009104327 1179 282.8948 0.0159119563 0.0008921534 1180 283.4279 0.0169939253 0.0009522823 1181 283.9684 0.0207764284 0.0011635770 1182 284.2978 0.0170963044 0.0009571396 1183 284.6235 0.0126188226 0.0007062236 1184 285.0625 0.0154836967 0.0008661558 1185 285.5156 0.0170339953 0.0009524214 1186 285.9895 0.0130529184 0.0007294601 1187 286.4412 0.0141266136 0.0007890839 1188 286.8509 0.0192004084 0.0010720276 1189 287.1215 0.0181974731 0.0010157369 1190 287.1416 0.0207046694 0.0011556574 1191 287.4047 0.0172774597 0.0009640924 1192 287.6434 0.0132041096 0.0007366092 1193 288.4671 0.0137395027 0.0007658011 1194 289.0373 0.0178747262 0.0009956774 1195 289.2767 0.0218156634 0.0012148872 1196 289.3522 0.0152838978 0.0008510722 1197 289.8809 0.0117714779 0.0006551129 1198 289.9656 0.0137266900 0.0007638559 1199 290.7531 0.0153104991 0.0008512674 1200 291.0126 0.0085534596 0.0004754410 1201 291.2639 0.0155007900 0.0008613718 1202 291.8098 0.0111349953 0.0006184010 1203 292.1211 0.0118409325 0.0006573845 1204 292.4937 0.0120020521 0.0006660600 1205 292.9621 0.0152804714 0.0008475660 1206 293.2113 0.0138435713 0.0007676568 1207 293.6035 0.0108415270 0.0006009300 1208 294.0003 0.0133812367 0.0007413815 1209 294.5257 0.0104235329 0.0005771799 1210 294.5498 0.0159214916 0.0008815939 1211 294.9660 0.0128014857 0.0007085124 1212 295.1028 0.0188938662 0.0010455452 1213 295.5849 0.0094983422 0.0005253398 1214 296.0175 0.0121209688 0.0006700753 1215 296.1378 0.0163386027 0.0009031166 1216 296.2852 0.0091567205 0.0005060559 1217 296.7116 0.0093527601 0.0005166478 1218 297.1430 0.0087888758 0.0004852681 1219 297.6397 0.0043266623 0.0002387610 1220 298.4479 0.0079827913 0.0004401262 1221 298.6974 0.0077041194 0.0004246445 1222 298.7812 0.0101582274 0.0005598608 1223 299.3164 0.0069414865 0.0003823463 1224 299.5708 0.0093285685 0.0005136848 1225 300.1251 0.0171839337 0.0009456636 1226 300.3235 0.0132142542 0.0007270442 1227 300.5064 0.0123621812 0.0006800249 1228 300.5258 0.0120685872 0.0006638604 1229 300.7585 0.0103645762 0.0005699795 1230 301.3026 0.0128860779 0.0007082145 1231 301.4939 0.0124782758 0.0006856552 1232 301.7078 0.0082549376 0.0004534832 1233 302.1894 0.0130055310 0.0007140710 1234 302.3662 0.0095326500 0.0005232883 1235 302.9449 0.0137184879 0.0007525784 1236 303.0481 0.0066069138 0.0003624047 1237 303.2374 0.0134414485 0.0007371382 1238 303.4338 0.0119727889 0.0006564510 1239 303.8389 0.0135864858 0.0007445883 1240 304.2419 0.0140811836 0.0007713494 1241 304.6241 0.0158409173 0.0008673716 1242 304.6690 0.0110868344 0.0006070303 1243 304.9737 0.0138790176 0.0007596476 1244 305.0849 0.0109939990 0.0006016647 1245 305.5737 0.0090638022 0.0004957575 1246 305.6385 0.0092356212 0.0005051183 1247 305.8785 0.0090807897 0.0004965153 1248 306.2607 0.0083214325 0.0004547985 1249 306.4315 0.0082721298 0.0004520163 1250 306.9173 0.0091583260 0.0005001650 1251 307.3135 0.0076066988 0.0004152387 1252 307.5386 0.0099852623 0.0005449415 1253 308.1024 0.0071922229 0.0003922605 1254 308.2175 0.0079039653 0.0004310220 1255 308.6458 0.0097212518 0.0005298639 1256 308.9213 0.0080815728 0.0004403533 1257 309.0023 0.0128176694 0.0006983518 1258 309.2628 0.0101845762 0.0005547263 1259 309.5319 0.0138111899 0.0007520264 1260 309.6943 0.0074744828 0.0004069137 1261 310.3964 0.0088947228 0.0004838423 1262 310.4541 0.0095565018 0.0005198064 1263 311.0110 0.0116811079 0.0006349635 1264 311.3513 0.0102885167 0.0005590458 1265 311.4626 0.0102687763 0.0005579017 1266 311.4840 0.0126567570 0.0006876235 1267 312.0335 0.0130705741 0.0007096559 1268 312.1521 0.0082095787 0.0004456712 1269 312.4422 0.0138400440 0.0007510792 1270 312.5328 0.0098264323 0.0005332104 1271 312.6960 0.0128505353 0.0006971754 1272 312.9067 0.0091873123 0.0004983145 1273 313.0325 0.0101814963 0.0005521581 1274 313.5420 0.0081015744 0.0004391016 1275 313.6341 0.0120356541 0.0006522572 1276 313.9611 0.0104993207 0.0005687818 1277 314.1118 0.0094299291 0.0005107601 1278 314.4405 0.0125256154 0.0006781750 1279 314.5347 0.0082114190 0.0004445426 1280 315.0619 0.0091754758 0.0004964293 1281 315.2326 0.0102656740 0.0005553029 1282 315.6495 0.0085111859 0.0004601734 1283 315.7076 0.0120871870 0.0006534725 1284 316.1896 0.0093674777 0.0005061513 1285 316.4047 0.0061892966 0.0003343412 1286 316.5873 0.0093321788 0.0005040096 1287 316.8718 0.0059232417 0.0003197943 1288 317.1283 0.0069165613 0.0003733112 1289 317.3190 0.0059573667 0.0003214683 1290 317.6607 0.0071395379 0.0003851057 1291 317.7211 0.0071718194 0.0003868195 1292 318.2193 0.0075369320 0.0004062745 1293 318.3283 0.0097100842 0.0005233501 1294 318.6032 0.0092457971 0.0004981652 1295 318.7630 0.0077298796 0.0004164089 1296 319.3436 0.0074774484 0.0004025351 1297 319.5350 0.0076565734 0.0004120849 1298 319.6521 0.0096961745 0.0005217863 1299 319.8217 0.0086661976 0.0004662662 1300 320.0419 0.0096363549 0.0005183287 1301 320.3378 0.0076006309 0.0004086864 1302 320.8043 0.0084987472 0.0004567260 1303 320.9314 0.0089557102 0.0004812110 1304 321.2185 0.0105693133 0.0005677204 1305 321.6230 0.0067763302 0.0003638095 1306 321.7234 0.0054538167 0.0002927711 1307 321.8957 0.0066792764 0.0003584827 1308 322.2027 0.0078044343 0.0004187182 1309 322.4217 0.0060675897 0.0003254494 1310 322.8379 0.0074689666 0.0004004172 1311 322.9278 0.0073245590 0.0003926334 1312 323.3630 0.0074562065 0.0003994831 1313 323.8456 0.0081982570 0.0004389872 1314 324.0543 0.0098906396 0.0005294762 1315 324.2936 0.0065441340 0.0003502273 1316 324.4567 0.0086370000 0.0004621426 1317 324.6895 0.0072809536 0.0003894757 1318 324.9270 0.0055728699 0.0002980214 1319 325.0526 0.0081426771 0.0004353820 1320 325.1026 0.0076366864 0.0004083026 1321 325.4793 0.0078240158 0.0004181294 1322 325.7126 0.0069077218 0.0003690576 1323 326.0833 0.0079381063 0.0004239190 1324 326.2746 0.0085858945 0.0004584074 1325 326.4666 0.0068594422 0.0003661463 1326 326.6799 0.0049621314 0.0002648028 1327 326.8133 0.0050937729 0.0002717842 1328 327.2968 0.0052385931 0.0002793484 1329 327.5965 0.0060668435 0.0003233980 1330 328.1369 0.0053342100 0.0002841588 1331 328.3666 0.0047711032 0.0002540909 1332 328.6316 0.0042874891 0.0002282622 1333 328.9392 0.0060593995 0.0003224771 1334 329.0193 0.0065115493 0.0003465066 1335 329.1739 0.0075028289 0.0003991818 1336 329.5150 0.0081793932 0.0004349979 1337 329.6922 0.0063357104 0.0003368743 1338 329.8878 0.0048640492 0.0002585636 1339 330.1654 0.0054794626 0.0002911796 1340 330.5602 0.0059334663 0.0003151540 1341 330.5813 0.0062041132 0.0003295209 1342 330.8890 0.0052300874 0.0002776831 1343 331.2505 0.0059339072 0.0003149125 1344 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425.7301 0.0030483406 0.0001420526 1745 425.9039 0.0037071085 0.0001727053 1746 425.9734 0.0029831814 0.0001389645 1747 426.2051 0.0031904995 0.0001485692 1748 426.4040 0.0040018680 0.0001862948 1749 426.8091 0.0042698569 0.0001986469 1750 426.8466 0.0037738851 0.0001755627 1751 427.0690 0.0035130648 0.0001633735 1752 427.3314 0.0022297352 0.0001036511 1753 427.4885 0.0029827027 0.0001386201 1754 427.6973 0.0032944466 0.0001530592 1755 427.8302 0.0034451239 0.0001600270 1756 428.0126 0.0028842670 0.0001339375 1757 428.0699 0.0035750283 0.0001659999 1758 428.2232 0.0040899582 0.0001898651 1759 428.6430 0.0034925543 0.0001620276 1760 428.8386 0.0035502471 0.0001646546 1761 429.0852 0.0034361077 0.0001593005 1762 429.1906 0.0041916768 0.0001942977 1763 429.2706 0.0032287673 0.0001496453 1764 429.4950 0.0045723319 0.0002118430 1765 429.8082 0.0033369536 0.0001545315 1766 430.0258 0.0039286061 0.0001818693 1767 430.2005 0.0035623194 0.0001648681 1768 430.2545 0.0033145887 0.0001533901 1769 430.4946 0.0028403662 0.0001313957 1770 430.7541 0.0033913091 0.0001568195 1771 430.9917 0.0027174422 0.0001256127 1772 431.1340 0.0049794753 0.0002301237 1773 431.4945 0.0039624372 0.0001830198 1774 431.6343 0.0040401410 0.0001865685 1775 431.8613 0.0043293362 0.0001998529 1776 431.9696 0.0039687691 0.0001831775 1777 432.0295 0.0034681436 0.0001600564 1778 432.1987 0.0040945785 0.0001889172 1779 432.5222 0.0039629878 0.0001827542 1780 432.5809 0.0032491168 0.0001498202 1781 432.7129 0.0033450904 0.0001542141 1782 432.9636 0.0037327525 0.0001720190 1783 433.2020 0.0027259592 0.0001255758 1784 433.2720 0.0031081468 0.0001431663 1785 433.5220 0.0030138700 0.0001387699 1786 433.6140 0.0027779556 0.0001278892 1787 433.8419 0.0031535587 0.0001451295 1788 434.0939 0.0040673020 0.0001871075 1789 434.2930 0.0028682888 0.0001319086 1790 434.3675 0.0039826332 0.0001831345 1791 434.6002 0.0034697723 0.0001594937 1792 434.8378 0.0027018375 0.0001241484 1793 435.1306 0.0027741797 0.0001274144 1794 435.2453 0.0031903357 0.0001465017 1795 435.5157 0.0032273080 0.0001481370 1796 435.7742 0.0034130078 0.0001565977 1797 435.9226 0.0032200529 0.0001477102 1798 436.0813 0.0031510673 0.0001445099 1799 436.2365 0.0032261303 0.0001479165 1800 436.3843 0.0038422127 0.0001761229 1801 436.6986 0.0028336134 0.0001298260 1802 436.7959 0.0036389108 0.0001666965 1803 437.2563 0.0038079839 0.0001743160 1804 437.3029 0.0036155976 0.0001654972 1805 437.4426 0.0042094500 0.0001926375 1806 437.5398 0.0033538093 0.0001534574 1807 437.6748 0.0036616359 0.0001675069 1808 437.9537 0.0032341219 0.0001478850 1809 438.0221 0.0036198518 0.0001655054 1810 438.3112 0.0038281727 0.0001749508 1811 438.4330 0.0029665852 0.0001355496 1812 438.5694 0.0030460675 0.0001391516 1813 438.6694 0.0042047467 0.0001920526 1814 438.8944 0.0032271952 0.0001473507 1815 438.9964 0.0039528934 0.0001804565 1816 439.2472 0.0034540176 0.0001576199 1817 439.4166 0.0039890718 0.0001819879 1818 439.6078 0.0031935537 0.0001456513 1819 439.7701 0.0036597394 0.0001668705 1820 439.9618 0.0029261854 0.0001333829 1821 440.0418 0.0020847624 0.0000950168 1822 440.3129 0.0029731685 0.0001354497 1823 440.5339 0.0035718683 0.0001626682 1824 440.7735 0.0041096107 0.0001870872 1825 441.0530 0.0037053417 0.0001686088 1826 441.1540 0.0032426921 0.0001475328 1827 441.3554 0.0039763149 0.0001808530 1828 441.4760 0.0035059072 0.0001594273 1829 441.6430 0.0032309433 0.0001468849 1830 441.7279 0.0022573194 0.0001026083 1831 441.7827 0.0041544192 0.0001888262 1832 442.0291 0.0037275934 0.0001693602 1833 442.3132 0.0038322732 0.0001740381 1834 442.4312 0.0023668945 0.0001074696 1835 442.4965 0.0025621864 0.0001163249 1836 442.7834 0.0029389182 0.0001333683 1837 442.8505 0.0028869152 0.0001309945 1838 443.1587 0.0035314536 0.0001601624 1839 443.3235 0.0029376132 0.0001331951 1840 443.4998 0.0024328737 0.0001102788 1841 443.6549 0.0033642762 0.0001524605 1842 443.9577 0.0025858006 0.0001171257 1843 444.0811 0.0025289131 0.0001145265 1844 444.3792 0.0026513986 0.0001200167 1845 444.5561 0.0026740972 0.0001210102 1846 444.7195 0.0020906990 0.0000945853 1847 444.9417 0.0034675799 0.0001568214 1848 445.0458 0.0028694763 0.0001297507 1849 445.1213 0.0027917437 0.0001262206 1850 445.3281 0.0025990138 0.0001174683 1851 445.3816 0.0029203338 0.0001319799 1852 445.7163 0.0030067546 0.0001358132 1853 445.8617 0.0030863478 0.0001393761 1854 445.9752 0.0026550202 0.0001198762 1855 446.0558 0.0032005628 0.0001444893 1856 446.4064 0.0023183584 0.0001046038 1857 446.5273 0.0025073087 0.0001131074 1858 446.9044 0.0021890601 0.0000986915 1859 446.9755 0.0021001085 0.0000946704 1860 447.1963 0.0024161670 0.0001088796 1861 447.4132 0.0022556719 0.0001016121 1862 447.6181 0.0025872366 0.0001165100 1863 447.7480 0.0031104196 0.0001400413 1864 447.8023 0.0022408767 0.0001008829 1865 448.0805 0.0025984536 0.0001169288 1866 448.3063 0.0025884056 0.0001164346 1867 448.4709 0.0030172061 0.0001356876 1868 448.5863 0.0030314661 0.0001363037 1869 448.7135 0.0032828359 0.0001475760 1870 448.9794 0.0029067809 0.0001306153 1871 449.0852 0.0038937673 0.0001749356 1872 449.3530 0.0030001953 0.0001347322 1873 449.6377 0.0028582079 0.0001282973 1874 449.8057 0.0027233880 0.0001222127 1875 449.8840 0.0028906329 0.0001297015 1876 450.0162 0.0030026166 0.0001346976 1877 450.2045 0.0026467564 0.0001186978 1878 450.3057 0.0024492802 0.0001098239 1879 450.6128 0.0023355341 0.0001046719 1880 450.7043 0.0030185769 0.0001352641 1881 450.9517 0.0031960096 0.0001431580 1882 451.0758 0.0022682899 0.0001015826 1883 451.1683 0.0023317297 0.0001044082 1884 451.2403 0.0026934661 0.0001205917 1885 451.4617 0.0030742299 0.0001375903 1886 451.9788 0.0030340337 0.0001356783 1887 452.0456 0.0029009730 0.0001297140 1888 452.1253 0.0033056251 0.0001477886 1889 452.2238 0.0030351532 0.0001356747 1890 452.5000 0.0035100204 0.0001568320 1891 452.6869 0.0028221052 0.0001260571 1892 452.8741 0.0032980134 0.0001472704 1893 453.0651 0.0023908386 0.0001067283 1894 453.1572 0.0031299104 0.0001397001 1895 453.1939 0.0025655791 0.0001145050 1896 453.4697 0.0023401022 0.0001043952 1897 453.5540 0.0031844409 0.0001420429 1898 453.7705 0.0020033595 0.0000893292 1899 454.1094 0.0033539005 0.0001494675 1900 454.2383 0.0024988405 0.0001113383 1901 454.3596 0.0030891639 0.0001376137 1902 454.5750 0.0026977927 0.0001201373 1903 454.7726 0.0026803735 0.0001193234 1904 454.8148 0.0029414739 0.0001309380 1905 455.0845 0.0031699426 0.0001410466 1906 455.1862 0.0030863086 0.0001373026 1907 455.3236 0.0026762910 0.0001190354 1908 455.5502 0.0035021754 0.0001557117 1909 455.7091 0.0033783234 0.0001501663 1910 455.8660 0.0028910289 0.0001284734 1911 456.0653 0.0022390879 0.0000994699 1912 456.1797 0.0024188148 0.0001074341 1913 456.2144 0.0030534452 0.0001356143 1914 456.4947 0.0024432191 0.0001084626 1915 456.5580 0.0023420890 0.0001039624 1916 456.8159 0.0024553685 0.0001089451 1917 456.9125 0.0020147628 0.0000893813 1918 457.1861 0.0026963378 0.0001195649 1919 457.4057 0.0028826286 0.0001277800 1920 457.4716 0.0023132907 0.0001025316 1921 457.5508 0.0025277508 0.0001120227 1922 457.6616 0.0027500710 0.0001218533 1923 457.8931 0.0029969093 0.0001327405 1924 458.1580 0.0021818894 0.0000965995 1925 458.2326 0.0024193518 0.0001070998 1926 458.4289 0.0027022585 0.0001195852 1927 458.5206 0.0024435405 0.0001081198 1928 458.6477 0.0038454276 0.0001701140 1929 458.8879 0.0031447396 0.0001390625 1930 458.9815 0.0034334954 0.0001518083 1931 459.1061 0.0025600709 0.0001131677 1932 459.2366 0.0030520660 0.0001348876 1933 459.4859 0.0023152292 0.0001022811 1934 459.5281 0.0022336201 0.0000986690 1935 459.8032 0.0025134065 0.0001109785 1936 459.8969 0.0021470982 0.0000947898 1937 460.1932 0.0025497954 0.0001125135 1938 460.2306 0.0027733085 0.0001223688 1939 460.4152 0.0029794430 0.0001314246 1940 460.5789 0.0019687496 0.0000868192 1941 460.7188 0.0028129981 0.0001240209 1942 461.0025 0.0021524541 0.0000948545 1943 461.0892 0.0020284790 0.0000893784 1944 461.3458 0.0025926532 0.0001141889 1945 461.4149 0.0024671596 0.0001086494 1946 461.5209 0.0022084454 0.0000972392 1947 461.5713 0.0024638555 0.0001084761 1948 461.7080 0.0024143121 0.0001062711 1949 461.9962 0.0025176755 0.0001107684 1950 462.1583 0.0024615085 0.0001082685 1951 462.2527 0.0026465144 0.0001163878 1952 462.4973 0.0028558278 0.0001255425 1953 462.5703 0.0021076746 0.0000926425 1954 462.6917 0.0019408770 0.0000852939 1955 462.8536 0.0022205753 0.0000975596 1956 463.0060 0.0018089332 0.0000794545 1957 463.3632 0.0022779177 0.0000999951 1958 463.4922 0.0025134250 0.0001103099 1959 463.9201 0.0022476777 0.0000985772 1960 463.9663 0.0026357302 0.0001155874 1961 464.1155 0.0022436954 0.0000983709 1962 464.2249 0.0023554209 0.0001032507 1963 464.3332 0.0021939082 0.0000961535 1964 464.5791 0.0027108099 0.0001187599 1965 464.7167 0.0030802614 0.0001349149 1966 464.8105 0.0028279882 0.0001238462 1967 464.8631 0.0021175260 0.0000927248 1968 465.0325 0.0021109509 0.0000924111 1969 465.2169 0.0016428943 0.0000718991 1970 465.3858 0.0032705166 0.0001430899 1971 465.4920 0.0020138068 0.0000880915 1972 465.7994 0.0020549085 0.0000898438 1973 466.1290 0.0015757617 0.0000688573 1974 466.1790 0.0019962498 0.0000872244 1975 466.3523 0.0021841750 0.0000954083 1976 466.5794 0.0019834165 0.0000866063 1977 466.7249 0.0022330732 0.0000974841 1978 467.0575 0.0019204821 0.0000837919 1979 467.0920 0.0021135029 0.0000922082 1980 467.2157 0.0020601398 0.0000898617 1981 467.4161 0.0014115257 0.0000615492 1982 467.4829 0.0017382730 0.0000757885 1983 467.6951 0.0017126311 0.0000746443 1984 467.8427 0.0018038845 0.0000786023 1985 468.0542 0.0020611774 0.0000897820 1986 468.1099 0.0016876599 0.0000735053 1987 468.3327 0.0027032296 0.0001176945 1988 468.5566 0.0018916966 0.0000823309 1989 468.7008 0.0020644534 0.0000898282 1990 468.7273 0.0017517030 0.0000762165 1991 469.0080 0.0019097832 0.0000830558 1992 469.2482 0.0016862961 0.0000733071 1993 469.3076 0.0019865244 0.0000863502 1994 469.4642 0.0018227784 0.0000792119 1995 469.7461 0.0017439090 0.0000757489 1996 469.9769 0.0017294530 0.0000750921 1997 470.0969 0.0023040278 0.0001000199 1998 470.2218 0.0019739102 0.0000856714 1999 470.3730 0.0017713546 0.0000768607 2000 470.5880 0.0020383834 0.0000884157 2001 470.6997 0.0024987918 0.0001083659 2002 470.8380 0.0018998997 0.0000823745 2003 470.8897 0.0016286329 0.0000706070 2004 471.0991 0.0022156604 0.0000960232 2005 471.1578 0.0024162907 0.0001047080 2006 471.3527 0.0020405000 0.0000883946 2007 471.5076 0.0020371832 0.0000882281 2008 471.5886 0.0018081341 0.0000782977 2009 471.6951 0.0020146408 0.0000872245 2010 471.7931 0.0017698167 0.0000766122 2011 472.1712 0.0019864356 0.0000859349 2012 472.2508 0.0017065869 0.0000738186 2013 472.4988 0.0020607795 0.0000891023 2014 472.5258 0.0026900985 0.0001163070 2015 472.7553 0.0024182922 0.0001045152 2016 472.9752 0.0023697591 0.0001023800 2017 473.0349 0.0017068652 0.0000737338 2018 473.2191 0.0022314399 0.0000963649 2019 473.2707 0.0022924607 0.0000989915 2020 473.3698 0.0021763577 0.0000939624 2021 473.5189 0.0017528420 0.0000756586 2022 473.5544 0.0017262690 0.0000745072 2023 473.6753 0.0019663480 0.0000848520 2024 473.8979 0.0023488181 0.0001013185 2025 473.9910 0.0016894488 0.0000728646 2026 474.2624 0.0014364540 0.0000619249 2027 474.3173 0.0016476023 0.0000710209 2028 474.4056 0.0020475189 0.0000882465 2029 474.6750 0.0020339844 0.0000876235 2030 474.9094 0.0019310988 0.0000831585 2031 474.9306 0.0013959405 0.0000601109 2032 475.0509 0.0018379213 0.0000791271 2033 475.0783 0.0016632181 0.0000716024 2034 475.2455 0.0015838066 0.0000681646 2035 475.5452 0.0020259992 0.0000871519 2036 475.6529 0.0021853021 0.0000939876 2037 475.8100 0.0022610899 0.0000972214 2038 475.9423 0.0019195996 0.0000825198 2039 476.0042 0.0019364979 0.0000832375 2040 476.2852 0.0018705825 0.0000803662 2041 476.3457 0.0020725218 0.0000890331 2042 476.6027 0.0020358954 0.0000874218 2043 476.7756 0.0018306771 0.0000785868 2044 476.9340 0.0018403911 0.0000789827 2045 476.9775 0.0017347159 0.0000744420 2046 477.1858 0.0015634102 0.0000670672 2047 477.4336 0.0018440804 0.0000790743 2048 477.5108 0.0019123222 0.0000819898 2049 477.6592 0.0020307526 0.0000870457 2050 477.7678 0.0018788158 0.0000805183 2051 477.7809 0.0013462952 0.0000576954 2052 477.8688 0.0016679378 0.0000714688 2053 477.9977 0.0015978853 0.0000684522 2054 478.2507 0.0016161641 0.0000692057 2055 478.3414 0.0019551711 0.0000837094 2056 478.6238 0.0016411360 0.0000702307 2057 478.7616 0.0018788945 0.0000803865 2058 478.8294 0.0019371069 0.0000828676 2059 478.9081 0.0016942715 0.0000724697 2060 478.9708 0.0020706398 0.0000885588 2061 479.0407 0.0016027719 0.0000685405 2062 479.1723 0.0018545905 0.0000792916 2063 479.4984 0.0017630711 0.0000753371 2064 479.5457 0.0018873336 0.0000806405 2065 479.6454 0.0016737721 0.0000715035 2066 479.9206 0.0019209872 0.0000820263 2067 480.0435 0.0023033606 0.0000983331 2068 480.1731 0.0018150785 0.0000774708 2069 480.3744 0.0020921421 0.0000892658 2070 480.5130 0.0021292681 0.0000908285 2071 480.5601 0.0012211137 0.0000520851 2072 480.7150 0.0019368976 0.0000825942 2073 480.8127 0.0020885520 0.0000890464 2074 480.9766 0.0014995637 0.0000639168 2075 481.0215 0.0019055114 0.0000812136 2076 481.1579 0.0019151952 0.0000816074 2077 481.3929 0.0018302336 0.0000779560 2078 481.4598 0.0020402309 0.0000868906 2079 481.6107 0.0018906473 0.0000804994 2080 481.6909 0.0017782323 0.0000757027 2081 481.8437 0.0015951706 0.0000678918 2082 481.9522 0.0022633768 0.0000963134 2083 482.0250 0.0016657302 0.0000708730 2084 482.2606 0.0018710172 0.0000795756 2085 482.2762 0.0019891895 0.0000845992 2086 482.3437 0.0015637374 0.0000664973 2087 482.4957 0.0016210773 0.0000689178 2088 482.7019 0.0018256380 0.0000775872 2089 482.7532 0.0017599342 0.0000747884 2090 482.8858 0.0018817579 0.0000799472 2091 483.0302 0.0019384801 0.0000823368 2092 483.1435 0.0019124347 0.0000812148 2093 483.2420 0.0015755336 0.0000668965 2094 483.3305 0.0016950655 0.0000719609 2095 483.5554 0.0015377872 0.0000652589 2096 483.6563 0.0018466636 0.0000783531 2097 483.7264 0.0015074507 0.0000639528 2098 483.8577 0.0015936856 0.0000675962 2099 483.9556 0.0014191870 0.0000601847 2100 484.0525 0.0015313049 0.0000649287 2101 484.2148 0.0015253492 0.0000646582 2102 484.3298 0.0014366907 0.0000608881 2103 484.5418 0.0017116924 0.0000725166 2104 484.5851 0.0015200621 0.0000643934 2105 484.8770 0.0016278242 0.0000689240 2106 484.9257 0.0019116758 0.0000809359 2107 484.9484 0.0011130165 0.0000471207 2108 485.1371 0.0014342015 0.0000606988 2109 485.3171 0.0018364504 0.0000776990 2110 485.4924 0.0015999777 0.0000676736 2111 485.6538 0.0021085196 0.0000891586 2112 485.7169 0.0015660342 0.0000662125 2113 485.8330 0.0016859659 0.0000712691 2114 485.9394 0.0014171298 0.0000598939 2115 486.0143 0.0016214524 0.0000685207 2116 486.2030 0.0014542501 0.0000614350 2117 486.3591 0.0015972390 0.0000674576 2118 486.5873 0.0017388178 0.0000734082 2119 486.6367 0.0013327238 0.0000562593 2120 486.7343 0.0017928929 0.0000756721 2121 486.8981 0.0016142823 0.0000681143 2122 486.9650 0.0016769341 0.0000707498 2123 487.1338 0.0017004409 0.0000717208 2124 487.2089 0.0017014186 0.0000717528 2125 487.3022 0.0018563934 0.0000782759 2126 487.4033 0.0015025132 0.0000633433 2127 487.5592 0.0015369618 0.0000647782 2128 487.5939 0.0015999867 0.0000674305 2129 487.7367 0.0018663894 0.0000786386 2130 487.8370 0.0015310164 0.0000644969 2131 487.8837 0.0016393563 0.0000690553 2132 488.0269 0.0013384646 0.0000563669 2133 488.1125 0.0016062038 0.0000676322 2134 488.2093 0.0014668917 0.0000617559 2135 488.2744 0.0017224272 0.0000725058 2136 488.4786 0.0019482449 0.0000819828 2137 488.5242 0.0016346329 0.0000687805 2138 488.6022 0.0018426803 0.0000775242 2139 488.8357 0.0013310108 0.0000559750 2140 489.0189 0.0019856674 0.0000834799 2141 489.0884 0.0016472112 0.0000692425 2142 489.2357 0.0018473052 0.0000776340 2143 489.3159 0.0017353257 0.0000729179 2144 489.4698 0.0017047205 0.0000716129 2145 489.5437 0.0013811792 0.0000580140 2146 489.6772 0.0015474487 0.0000649829 2147 489.7330 0.0018531004 0.0000778108 2148 489.7849 0.0018564389 0.0000779440 2149 489.9667 0.0018611959 0.0000781192 2150 490.2688 0.0021151912 0.0000887338 2151 490.3510 0.0017399071 0.0000729800 2152 490.4077 0.0014668921 0.0000615224 2153 490.4500 0.0017297671 0.0000725423 2154 490.5082 0.0016363913 0.0000686194 2155 490.7268 0.0018439651 0.0000772945 2156 490.9857 0.0018025766 0.0000755258 2157 491.0268 0.0017586063 0.0000736782 2158 491.0840 0.0018178332 0.0000761521 2159 491.2529 0.0018972277 0.0000794548 2160 491.2937 0.0016428915 0.0000687985 2161 491.4124 0.0017507564 0.0000733005 2162 491.4911 0.0020415804 0.0000854650 2163 491.6639 0.0019842130 0.0000830387 2164 491.8635 0.0017490827 0.0000731733 2165 491.9011 0.0019368006 0.0000810212 2166 492.0370 0.0015892772 0.0000664678 2167 492.0764 0.0017688228 0.0000739718 2168 492.2165 0.0018589908 0.0000777238 2169 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565.6499 0.0001315135 0.0000048042 2920 565.7440 0.0001393087 0.0000050880 2921 565.9223 0.0002076629 0.0000075819 2922 566.0082 0.0001930863 0.0000070486 2923 566.2248 0.0001303893 0.0000047578 2924 566.3579 0.0002215552 0.0000080823 2925 566.6375 0.0001867499 0.0000068089 2926 566.9295 0.0002137080 0.0000077874 2927 567.2660 0.0002093910 0.0000076251 2928 567.4588 0.0001482002 0.0000053948 2929 567.6383 0.0000995191 0.0000036214 2930 567.9689 0.0000903826 0.0000032868 2931 568.0828 0.0001087844 0.0000039551 2932 569.3581 0.0001967434 0.0000071354 2933 569.4709 0.0001372678 0.0000049772 2934 569.7069 0.0001071233 0.0000038824 2935 570.1940 0.0001911242 0.0000069203 2936 570.5256 0.0001039257 0.0000037605 2937 571.0942 0.0001079691 0.0000039025 2938 571.5591 0.0001531912 0.0000055320 2939 571.6204 0.0001382951 0.0000049935 2940 572.0036 0.0000727509 0.0000026249 2941 572.1406 0.0001750764 0.0000063151 2942 573.1148 0.0000811868 0.0000029229 2943 573.2226 0.0001212663 0.0000043649 2944 573.5382 0.0000466359 0.0000016776 2945 573.9882 0.0000126942 0.0000004562 2946 574.5474 0.0001514185 0.0000054360 2947 574.8314 0.0000550857 0.0000019765 2948 575.1014 0.0000309743 0.0000011108 2949 575.2400 0.0001160380 0.0000041602 2950 577.1765 0.0000234717 0.0000008383 2951 577.3329 0.0000209296 0.0000007473 2952 577.9177 0.0000351211 0.0000012525 2953 578.1717 0.0000285968 0.0000010193 2954 578.3458 0.0000309592 0.0000011032 2955 578.8609 0.0000419603 0.0000014936 2956 579.2009 0.0001501426 0.0000053409 2957 579.5414 0.0000554908 0.0000019726 2958 580.0300 0.0001896941 0.0000067368 2959 580.7652 0.0000805429 0.0000028562 2960 581.3150 0.0001670351 0.0000059170 2961 581.5260 0.0001363156 0.0000048268 2962 581.6847 0.0000128290 0.0000004541 2963 581.9327 0.0001864213 0.0000065956 2964 582.8092 0.0000716279 0.0000025298 2965 583.0994 0.0000054031 0.0000001907 2966 583.2104 0.0000566671 0.0000019998 2967 583.6311 0.0000434442 0.0000015319 2968 584.4027 0.0000838077 0.0000029506 2969 586.3980 0.0000720957 0.0000025282 2970 586.5702 0.0000168680 0.0000005913 2971 586.9759 0.0000676221 0.0000023686 2972 587.4997 0.0000663854 0.0000023228 2973 588.1474 0.0000535395 0.0000018709 2974 588.6736 0.0000083598 0.0000002918 2975 589.8122 0.0000345904 0.0000012047 2976 591.5334 0.0000760858 0.0000026408 2977 591.5707 0.0000014398 0.0000000500 2978 592.2660 0.0000378727 0.0000013125 2979 593.5482 0.0000609334 0.0000021063 2980 593.6701 0.0000236143 0.0000008161 2981 593.9430 0.0000777513 0.0000026855 2982 594.6927 0.0001254346 0.0000043259 2983 595.3207 0.0001567928 0.0000054005 2984 596.1195 0.0000800381 0.0000027524 2985 596.7884 0.0000637081 0.0000021878 2986 597.2516 0.0000400552 0.0000013743 2987 597.6770 0.0000026569 0.0000000911 2988 598.2841 0.0000865601 0.0000029636 2989 598.8973 0.0000346750 0.0000011857 2990 599.9654 0.0000078442 0.0000002676 2991 603.8760 0.0000076108 0.0000002576 2992 606.7315 0.0000000027 0.0000000001 2993 615.9407 0.0000000013 0.0000000000 2994 619.7280 0.0000000115 0.0000000004 2995 621.6362 0.0000000323 0.0000000011 2996 621.7475 0.0000001112 0.0000000036 2997 622.6246 0.0000001321 0.0000000043 2998 625.5959 0.0000000010 0.0000000000 2999 630.4897 0.0000000009 0.0000000000 3000 630.9423 0.0000000007 0.0000000000 -------------------------------------------------------------------------------- Thermal conductivity (Allen-Feldman) = 0.880624 W/(m.K) Thermal conductivity (propagation) = 0.207458 W/(m.K) -------------------------------------------------------------------------------- Thermal conductivity (total) = 1.088082 W/(m.K) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 300.000 K -------------------------------------------------------------------------------- Zero point energy = 64.416004 eV Entropy = 0.196111 eV/K = 18921.737652 J/(mol.K) Helmholtz free-energy = -4068.267883 eV = -392525.627204 kJmol-1 Free energy (equipartition) = -4078.670712 eV - T*S (equipartition) = -49.219933 eV Uvib (equipartition) = 77.478469 eV Mean kinetic energy = 48.786150 eV Heat capacity - const volume = 0.201218 eV/K = 19414.481550 J/(mol.K) -------------------------------------------------------------------------------- Phonon density of states : Lorentzian broadening factor = 5.0000 -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 |*************** 0.011 9.98310 | 0.000 19.96621 | 0.000 29.94931 | 0.000 39.93242 |* 0.001 49.91552 |** 0.001 59.89863 |********** 0.007 69.88173 |****** 0.005 79.86484 |************ 0.009 89.84794 |************* 0.009 99.83105 |*************************** 0.019 109.81415 |********************** 0.015 119.79726 |********************* 0.015 129.78036 |******************************** 0.023 139.76347 |************************************ 0.025 149.74657 |******************************************* 0.031 159.72968 |****************************************** 0.029 169.71278 |************************************** 0.027 179.69589 |*************************************** 0.027 189.67899 |************************************* 0.026 199.66210 |******************************** 0.023 209.64520 |****************************** 0.021 219.62831 |************************ 0.017 229.61141 |********************** 0.016 239.59452 |********** 0.007 249.57762 |*** 0.002 259.56073 |************ 0.009 269.54383 |********* 0.007 279.52694 |******* 0.005 289.51004 |************** 0.010 299.49315 |*************** 0.011 309.47625 |******************* 0.014 319.45936 |*********************** 0.016 329.44246 |******************** 0.014 339.42557 |****************** 0.013 349.40867 |************************* 0.018 359.39178 |******************** 0.014 369.37488 |*********** 0.008 379.35799 |************************ 0.017 389.34109 |****************** 0.013 399.32420 |********************* 0.015 409.30730 |***************** 0.012 419.29041 |********************* 0.015 429.27351 |***************************** 0.021 439.25662 |************************** 0.019 449.23972 |*********************** 0.016 459.22283 |******************************* 0.022 469.20593 |***************************** 0.021 479.18904 |*********************************** 0.025 489.17214 |***************************************** 0.029 499.15525 |*************************************************** 0.036 509.13835 |****************************************************** 0.038 519.12145 |****************************************************** 0.038 529.10456 |************************************************************ 0.042 539.08766 |********************************************************* 0.040 549.07077 |***************************************** 0.029 559.05387 |****************************** 0.021 569.03698 |****** 0.005 579.02008 |************ 0.009 589.00319 |*** 0.003 598.98629 |******** 0.006 608.96940 | 0.000 618.95250 | 0.000 628.93561 | 0.000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.000051 0.000685 -0.002528 0.000000 3 Si c 0.002675 0.002250 0.000686 0.000000 4 Si c 0.002051 -0.000006 -0.001686 0.000000 5 Si c 0.002760 -0.000434 0.001814 0.000000 6 Si c 0.001974 -0.000326 0.000461 0.000000 7 Si c 0.002044 0.000081 0.002849 0.000000 8 Si c 0.001539 -0.001936 -0.001270 0.000000 9 Si c 0.000713 0.000170 -0.002727 0.000000 10 Si c 0.000237 0.001000 0.000287 0.000000 11 Si c 0.000516 0.000605 -0.003245 0.000000 12 Si c 0.001617 -0.001295 -0.000048 0.000000 13 Si c 0.001843 -0.000491 0.001424 0.000000 14 Si c 0.000530 0.000824 0.001291 0.000000 15 Si c 0.003191 0.002656 0.000534 0.000000 16 Si c 0.001382 0.000477 -0.000793 0.000000 17 Si c 0.000580 -0.001148 -0.000077 0.000000 18 Si c -0.000382 -0.000672 0.001067 0.000000 19 Si c 0.001757 -0.000094 0.001108 0.000000 20 Si c -0.000064 -0.000397 0.001524 0.000000 21 Si c 0.000128 -0.000838 0.000869 0.000000 22 Si c -0.002182 0.001479 -0.001118 0.000000 23 Si c 0.001013 0.000520 -0.001313 0.000000 24 Si c 0.000051 0.000281 0.000339 0.000000 25 Si c 0.001095 0.002272 0.001269 0.000000 26 Si c 0.001166 -0.002864 0.000522 0.000000 27 Si c 0.000651 0.000202 0.000675 0.000000 28 Si c 0.001110 0.000408 -0.001223 0.000000 29 Si c 0.004010 0.002980 0.000452 0.000000 30 Si c 0.000473 0.001187 -0.001111 0.000000 31 Si c 0.000158 0.000100 0.000226 0.000000 32 Si c 0.001060 -0.000321 -0.001024 0.000000 33 Si c 0.002145 0.000764 0.000468 0.000000 34 Si c 0.001320 -0.000929 -0.000228 0.000000 35 Si c 0.001350 0.003737 -0.000366 0.000000 36 Si c -0.000101 0.003993 -0.000196 0.000000 37 Si c 0.000474 0.000569 -0.002496 0.000000 38 Si c -0.000126 -0.000573 0.000281 0.000000 39 Si c 0.000981 -0.004142 0.000602 0.000000 40 Si c 0.001687 -0.000636 -0.000449 0.000000 41 Si c 0.001414 0.000786 0.000709 0.000000 42 Si c -0.000576 -0.002108 -0.001148 0.000000 43 Si c 0.002342 0.001330 0.001245 0.000000 44 Si c 0.000525 -0.000380 -0.000807 0.000000 45 Si c 0.001020 0.000410 -0.001560 0.000000 46 Si c 0.000920 0.001334 0.000630 0.000000 47 Si c 0.001800 0.000296 -0.001301 0.000000 48 Si c 0.001000 -0.001101 0.000335 0.000000 49 Si c 0.004739 -0.000234 0.000417 0.000000 50 Si c 0.002503 0.000488 -0.001755 0.000000 51 Si c 0.001430 -0.000270 0.000378 0.000000 52 Si c -0.000865 0.001227 -0.001661 0.000000 53 Si c 0.000843 -0.000598 0.000643 0.000000 54 Si c -0.000221 -0.001279 0.000197 0.000000 55 Si c 0.003578 -0.000770 0.000784 0.000000 56 Si c 0.001139 0.001551 -0.000190 0.000000 57 Si c 0.000663 0.002387 -0.001033 0.000000 58 Si c -0.002042 -0.000066 0.000291 0.000000 59 Si c 0.001240 -0.001727 0.000476 0.000000 60 Si c 0.001294 0.000929 0.000283 0.000000 61 Si c 0.001421 0.002315 0.000669 0.000000 62 Si c 0.001671 -0.001189 -0.000360 0.000000 63 Si c -0.000023 0.000090 -0.000087 0.000000 64 Si c 0.001335 0.000979 -0.000490 0.000000 65 Si c -0.000173 -0.001037 -0.000443 0.000000 66 Si c 0.000579 0.000066 -0.000248 0.000000 67 Si c -0.001217 -0.000954 -0.001575 0.000000 68 Si c -0.000209 -0.001127 -0.002172 0.000000 69 Si c 0.001145 -0.000209 0.000683 0.000000 70 Si c 0.000022 -0.000072 0.000874 0.000000 71 Si c 0.002301 -0.000540 -0.000941 0.000000 72 Si c 0.001704 -0.000675 -0.002982 0.000000 73 Si c 0.002033 0.001726 -0.002379 0.000000 74 Si c -0.000348 0.000234 -0.000479 0.000000 75 Si c 0.000008 0.000352 0.000359 0.000000 76 Si c -0.000161 0.000625 -0.000425 0.000000 77 Si c 0.001575 0.001920 0.001090 0.000000 78 Si c -0.000180 -0.000379 0.000378 0.000000 79 Si c 0.000552 0.000566 -0.000021 0.000000 80 Si c -0.000132 0.000782 -0.000572 0.000000 81 Si c 0.001415 0.002047 0.000366 0.000000 82 Si c 0.001868 -0.001453 -0.000591 0.000000 83 Si c 0.001853 -0.000846 -0.000932 0.000000 84 Si c 0.001908 -0.000116 -0.001639 0.000000 85 Si c 0.002450 -0.001542 -0.000083 0.000000 86 Si c 0.002219 0.001385 -0.000033 0.000000 87 Si c 0.002896 0.002321 -0.000599 0.000000 88 Si c 0.000932 0.001717 0.000107 0.000000 89 Si c 0.002878 -0.000396 0.001725 0.000000 90 Si c -0.000223 0.000987 0.000077 0.000000 91 Si c 0.000763 -0.001189 -0.000965 0.000000 92 Si c -0.001323 -0.002581 0.001408 0.000000 93 Si c 0.001953 0.000930 0.000590 0.000000 94 Si c -0.001435 0.001970 0.000202 0.000000 95 Si c 0.002370 0.000122 -0.001784 0.000000 96 Si c 0.000977 0.000036 -0.001039 0.000000 97 Si c 0.000628 -0.000005 -0.001522 0.000000 98 Si c 0.000616 0.000735 -0.000409 0.000000 99 Si c -0.000500 -0.000677 -0.004208 0.000000 100 Si c 0.001460 -0.001293 0.001133 0.000000 101 Si c 0.001051 0.000988 -0.002151 0.000000 102 Si c 0.002688 -0.000508 -0.000920 0.000000 103 Si c 0.002113 0.000614 0.000030 0.000000 104 Si c 0.000899 0.001755 -0.000037 0.000000 105 Si c -0.001816 0.000741 -0.000160 0.000000 106 Si c 0.003818 0.001126 0.000778 0.000000 107 Si c -0.001857 -0.000048 -0.001546 0.000000 108 Si c 0.001653 0.001105 -0.000860 0.000000 109 Si c -0.000396 0.001275 -0.000889 0.000000 110 Si c 0.000562 0.000924 -0.002233 0.000000 111 Si c 0.000947 0.001433 -0.001054 0.000000 112 Si c 0.002476 0.001531 -0.002941 0.000000 113 Si c 0.000018 -0.000567 -0.003319 0.000000 114 Si c 0.002696 0.000205 -0.000254 0.000000 115 Si c 0.000148 0.001837 -0.000933 0.000000 116 Si c 0.001690 -0.000283 -0.000941 0.000000 117 Si c 0.001000 -0.000071 -0.000787 0.000000 118 Si c 0.001931 -0.000972 -0.001896 0.000000 119 Si c 0.001216 0.000247 0.000352 0.000000 120 Si c 0.002073 -0.000503 0.000452 0.000000 121 Si c -0.000080 -0.001534 -0.002118 0.000000 122 Si c -0.000666 0.000731 0.001235 0.000000 123 Si c 0.002467 -0.000916 -0.000492 0.000000 124 Si c -0.000523 0.000828 -0.001091 0.000000 125 Si c 0.001376 0.001570 -0.000709 0.000000 126 Si c 0.002458 -0.000402 0.000562 0.000000 127 Si c 0.001388 0.000216 -0.000588 0.000000 128 Si c 0.002388 0.000924 -0.000767 0.000000 129 Si c 0.000238 -0.001866 -0.000710 0.000000 130 Si c 0.000271 0.000359 -0.000312 0.000000 131 Si c 0.001936 0.000565 -0.001915 0.000000 132 Si c -0.000111 -0.000601 -0.001320 0.000000 133 Si c 0.001211 0.000631 0.001926 0.000000 134 Si c -0.000161 0.000117 0.000659 0.000000 135 Si c 0.000615 0.000824 0.000863 0.000000 136 Si c 0.001830 0.000594 0.000518 0.000000 137 Si c 0.000258 0.001428 -0.001687 0.000000 138 Si c 0.001163 0.000811 -0.001202 0.000000 139 Si c 0.000124 0.000851 -0.000391 0.000000 140 Si c 0.000428 -0.000447 0.001150 0.000000 141 Si c 0.001298 -0.000243 0.000591 0.000000 142 Si c 0.000934 -0.001048 -0.003996 0.000000 143 Si c 0.000282 -0.000555 -0.000423 0.000000 144 Si c 0.002667 0.000356 0.000699 0.000000 145 Si c 0.000719 0.000759 -0.001783 0.000000 146 Si c 0.001283 -0.000381 0.000969 0.000000 147 Si c -0.000619 0.000379 0.000900 0.000000 148 Si c 0.001595 0.000080 0.000948 0.000000 149 Si c 0.000918 0.000832 -0.000215 0.000000 150 Si c 0.001627 -0.000185 -0.001748 0.000000 151 Si c 0.000729 0.001604 -0.000140 0.000000 152 Si c 0.001579 0.000043 0.000221 0.000000 153 Si c 0.001402 0.001820 -0.000687 0.000000 154 Si c 0.000087 -0.001255 -0.000235 0.000000 155 Si c 0.000542 -0.000118 -0.001206 0.000000 156 Si c 0.002997 -0.001241 -0.000852 0.000000 157 Si c 0.001658 -0.000990 -0.001108 0.000000 158 Si c 0.001974 -0.000281 -0.000361 0.000000 159 Si c 0.000171 -0.000021 -0.001902 0.000000 160 Si c -0.000300 0.000157 0.000982 0.000000 161 Si c 0.000592 0.000379 -0.001486 0.000000 162 Si c 0.002171 0.000421 0.001748 0.000000 163 Si c 0.001347 0.000964 -0.001472 0.000000 164 Si c 0.000560 -0.000588 -0.000087 0.000000 165 Si c 0.000719 0.000054 -0.001568 0.000000 166 Si c 0.000623 0.000430 -0.000126 0.000000 167 Si c 0.000711 0.000457 0.002347 0.000000 168 Si c 0.000577 0.001052 0.001201 0.000000 169 Si c 0.001942 -0.001122 -0.001166 0.000000 170 Si c -0.000109 -0.000897 -0.001300 0.000000 171 Si c -0.000367 0.001067 0.000191 0.000000 172 Si c 0.000819 0.002411 -0.000438 0.000000 173 Si c 0.000795 -0.000317 -0.000882 0.000000 174 Si c 0.000107 0.000828 -0.001186 0.000000 175 Si c -0.000642 -0.001543 -0.000063 0.000000 176 Si c 0.001088 0.001527 0.001704 0.000000 177 Si c 0.000736 -0.000318 -0.001027 0.000000 178 Si c 0.000368 -0.001740 -0.000376 0.000000 179 Si c -0.000734 -0.001192 -0.001314 0.000000 180 Si c -0.000299 -0.000359 0.001026 0.000000 181 Si c 0.001006 -0.003054 0.000354 0.000000 182 Si c 0.001949 -0.000749 -0.000457 0.000000 183 Si c 0.000926 0.002016 0.000680 0.000000 184 Si c -0.000245 -0.000131 -0.000062 0.000000 185 Si c 0.003180 0.001377 -0.002116 0.000000 186 Si c 0.001149 0.000700 0.000920 0.000000 187 Si c 0.000991 0.000214 -0.001192 0.000000 188 Si c 0.001627 0.002385 -0.000887 0.000000 189 Si c 0.005004 -0.000762 -0.001712 0.000000 190 Si c 0.001187 0.000106 -0.001152 0.000000 191 Si c 0.001872 0.000276 -0.002515 0.000000 192 Si c 0.001079 -0.000409 -0.001357 0.000000 193 Si c 0.002216 0.000216 -0.001104 0.000000 194 Si c 0.000109 0.001195 -0.001620 0.000000 195 Si c 0.001534 0.001416 -0.000846 0.000000 196 Si c -0.000463 0.001621 0.001520 0.000000 197 Si c 0.000474 -0.001089 -0.000772 0.000000 198 Si c 0.000655 -0.001453 0.000122 0.000000 199 Si c 0.001354 -0.001038 -0.000989 0.000000 200 Si c 0.000459 -0.001226 0.001489 0.000000 201 Si c 0.002204 0.001830 0.000671 0.000000 202 Si c 0.001375 0.000858 0.000076 0.000000 203 Si c 0.000739 -0.002204 -0.000536 0.000000 204 Si c -0.001026 -0.000142 -0.000129 0.000000 205 Si c 0.001472 0.000506 -0.000922 0.000000 206 Si c 0.001542 -0.000766 0.000691 0.000000 207 Si c 0.000051 0.001506 -0.000689 0.000000 208 Si c 0.001609 -0.001909 -0.002781 0.000000 209 Si c -0.000651 0.000304 0.001735 0.000000 210 Si c 0.003467 0.001445 0.000269 0.000000 211 Si c 0.001778 -0.001127 -0.001513 0.000000 212 Si c 0.001117 0.001238 0.001552 0.000000 213 Si c 0.001493 -0.000738 -0.000647 0.000000 214 Si c 0.002401 -0.000595 0.000669 0.000000 215 Si c 0.000013 -0.001917 0.000928 0.000000 216 Si c -0.000342 -0.001457 -0.001168 0.000000 217 Si c 0.001627 -0.001534 -0.000339 0.000000 218 Si c 0.003211 0.000169 -0.000015 0.000000 219 Si c 0.002864 0.002834 -0.001368 0.000000 220 Si c 0.000398 -0.001390 -0.000318 0.000000 221 Si c 0.002020 -0.001124 -0.002698 0.000000 222 Si c 0.000536 -0.000949 0.001344 0.000000 223 Si c -0.000085 -0.000394 -0.000935 0.000000 224 Si c 0.000045 -0.001302 -0.002770 0.000000 225 Si c -0.000362 -0.000438 0.001568 0.000000 226 Si c -0.000343 -0.001170 -0.000368 0.000000 227 Si c 0.001199 0.001503 0.000299 0.000000 228 Si c 0.001266 0.001304 0.000620 0.000000 229 Si c 0.002501 0.000549 0.000800 0.000000 230 Si c 0.000315 0.001860 -0.001680 0.000000 231 Si c 0.000906 0.001644 0.000088 0.000000 232 Si c -0.000946 -0.000808 -0.000334 0.000000 233 Si c 0.002362 0.001127 0.000092 0.000000 234 Si c 0.002642 0.000026 -0.001411 0.000000 235 Si c -0.001143 -0.002467 -0.001467 0.000000 236 Si c -0.000019 0.001814 -0.000178 0.000000 237 Si c -0.000239 -0.001528 0.000896 0.000000 238 Si c 0.003088 -0.000320 0.000684 0.000000 239 Si c 0.001411 0.000188 0.000309 0.000000 240 Si c 0.001748 0.002404 0.000228 0.000000 241 Si c -0.000939 0.000037 -0.000122 0.000000 242 Si c 0.001570 0.000772 -0.000769 0.000000 243 Si c 0.000623 0.000347 0.000069 0.000000 244 Si c 0.000951 0.000680 0.001519 0.000000 245 Si c 0.000076 -0.001956 -0.001064 0.000000 246 Si c 0.000092 0.002361 -0.000985 0.000000 247 Si c 0.001129 -0.000111 0.001650 0.000000 248 Si c -0.000031 -0.001799 -0.000770 0.000000 249 Si c 0.001472 0.000598 0.001436 0.000000 250 Si c 0.002835 0.000258 -0.000047 0.000000 251 Si c -0.000102 0.001980 0.000007 0.000000 252 Si c 0.002653 0.001590 -0.001338 0.000000 253 Si c 0.000027 -0.000519 -0.001489 0.000000 254 Si c -0.000477 0.000666 0.000774 0.000000 255 Si c 0.002647 0.002435 -0.000750 0.000000 256 Si c 0.001455 0.000027 -0.000853 0.000000 257 Si c 0.001968 0.000931 -0.001965 0.000000 258 Si c 0.001522 0.000806 0.000031 0.000000 259 Si c -0.000177 -0.003026 0.001181 0.000000 260 Si c 0.000196 0.001446 -0.000396 0.000000 261 Si c 0.000410 -0.000827 -0.001170 0.000000 262 Si c 0.000632 -0.001333 -0.002103 0.000000 263 Si c 0.000564 0.000356 0.000277 0.000000 264 Si c 0.001742 0.000542 -0.000227 0.000000 265 Si c 0.001862 0.001437 -0.000248 0.000000 266 Si c 0.001341 0.002131 0.000487 0.000000 267 Si c -0.001930 0.000821 -0.000172 0.000000 268 Si c -0.000025 -0.001378 -0.000516 0.000000 269 Si c 0.000507 0.001319 -0.001457 0.000000 270 Si c 0.000604 -0.000702 -0.001081 0.000000 271 Si c 0.001166 0.000176 0.001026 0.000000 272 Si c -0.000882 -0.001297 -0.001334 0.000000 273 Si c 0.003758 0.000845 -0.001740 0.000000 274 Si c 0.002275 0.001039 -0.001044 0.000000 275 Si c 0.000377 -0.000513 0.000191 0.000000 276 Si c 0.000751 0.002274 -0.001360 0.000000 277 Si c -0.002637 -0.000811 0.000326 0.000000 278 Si c 0.002491 -0.001830 -0.000102 0.000000 279 Si c 0.002141 -0.001212 0.000726 0.000000 280 Si c 0.001516 0.000718 -0.000175 0.000000 281 Si c 0.000022 -0.000285 -0.000779 0.000000 282 Si c 0.002708 0.001004 0.000541 0.000000 283 Si c 0.001904 -0.000019 0.000468 0.000000 284 Si c 0.002597 -0.001154 0.000466 0.000000 285 Si c 0.001280 -0.001207 -0.001471 0.000000 286 Si c 0.001599 0.001917 0.001131 0.000000 287 Si c 0.001335 0.001111 0.000723 0.000000 288 Si c -0.000177 -0.000762 0.001324 0.000000 289 Si c -0.000381 -0.000023 -0.000508 0.000000 290 Si c 0.000490 -0.000569 0.000413 0.000000 291 Si c 0.001414 -0.001102 -0.000733 0.000000 292 Si c 0.001520 -0.000141 -0.001977 0.000000 293 Si c 0.001593 0.001254 0.001129 0.000000 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Si c 0.001360 0.000125 -0.000884 0.000000 576 Si c 0.002770 -0.001869 -0.000568 0.000000 577 Si c -0.000474 0.000259 -0.000931 0.000000 578 Si c 0.000538 0.001441 -0.001794 0.000000 579 Si c -0.002009 -0.001300 0.000278 0.000000 580 Si c -0.000821 0.001166 0.001001 0.000000 581 Si c 0.001660 -0.000525 0.001845 0.000000 582 Si c 0.000964 -0.000075 -0.000618 0.000000 583 Si c 0.001159 0.001102 0.000686 0.000000 584 Si c 0.000329 0.003150 0.000142 0.000000 585 Si c -0.000381 0.000622 -0.001275 0.000000 586 Si c 0.004043 -0.001257 0.000767 0.000000 587 Si c -0.000197 0.000114 -0.000262 0.000000 588 Si c 0.000726 -0.000913 -0.003438 0.000000 589 Si c 0.002214 0.001748 -0.001915 0.000000 590 Si c 0.001799 0.002061 0.000962 0.000000 591 Si c 0.001182 -0.000237 0.001129 0.000000 592 Si c 0.001442 0.000430 0.003346 0.000000 593 Si c 0.000117 0.000230 -0.001457 0.000000 594 Si c 0.001375 0.000286 -0.000549 0.000000 595 Si c 0.000892 -0.000392 -0.001696 0.000000 596 Si c -0.000946 0.002024 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0.000000 640 Si c -0.000273 -0.000323 0.001459 0.000000 641 Si c -0.000025 0.003185 -0.000417 0.000000 642 Si c 0.000530 0.000367 -0.000032 0.000000 643 Si c 0.002046 0.001287 -0.000737 0.000000 644 Si c 0.001462 0.000820 -0.001355 0.000000 645 Si c -0.001381 -0.001491 -0.001161 0.000000 646 Si c 0.000319 0.000661 -0.000618 0.000000 647 Si c 0.001430 -0.000134 -0.000498 0.000000 648 Si c -0.001415 -0.001598 0.001986 0.000000 649 Si c -0.000034 -0.000355 -0.000225 0.000000 650 Si c 0.001318 0.001635 -0.001315 0.000000 651 Si c 0.002880 0.001420 -0.000820 0.000000 652 Si c 0.001698 0.002326 -0.001550 0.000000 653 Si c 0.001241 0.001542 -0.000868 0.000000 654 Si c 0.002564 -0.000512 0.000848 0.000000 655 Si c 0.000917 0.001036 -0.002038 0.000000 656 Si c 0.002235 0.000317 0.000514 0.000000 657 Si c 0.004017 0.001057 -0.000605 0.000000 658 Si c 0.002487 0.001272 -0.001976 0.000000 659 Si c 0.001271 0.000129 -0.001510 0.000000 660 Si c 0.000824 0.002894 -0.001352 0.000000 661 Si c 0.001729 0.001599 -0.000832 0.000000 662 Si c -0.001568 -0.000397 0.001260 0.000000 663 Si c 0.001855 -0.001317 -0.000629 0.000000 664 Si c 0.000397 -0.000065 -0.000535 0.000000 665 Si c -0.000173 0.001242 -0.001404 0.000000 666 Si c -0.001546 -0.002300 0.002361 0.000000 667 Si c 0.002551 0.000096 0.001759 0.000000 668 Si c 0.001487 -0.001850 -0.001573 0.000000 669 Si c 0.002012 0.001099 0.000568 0.000000 670 Si c 0.002325 0.001808 -0.000515 0.000000 671 Si c -0.000097 -0.002340 -0.001544 0.000000 672 Si c 0.002349 0.001184 -0.001072 0.000000 673 Si c -0.000342 0.000060 -0.001041 0.000000 674 Si c 0.000224 -0.001227 0.000140 0.000000 675 Si c -0.000278 -0.000699 0.000343 0.000000 676 Si c 0.000781 0.000734 0.001251 0.000000 677 Si c 0.000861 -0.000875 -0.000641 0.000000 678 Si c -0.000635 0.001419 0.003973 0.000000 679 Si c -0.001148 -0.000094 -0.000905 0.000000 680 Si c 0.000769 0.002147 0.000103 0.000000 681 Si c -0.000095 -0.000154 -0.002122 0.000000 682 Si c 0.001298 -0.001366 -0.000844 0.000000 683 Si c 0.002503 0.001232 -0.000696 0.000000 684 Si c 0.001445 -0.001189 -0.000173 0.000000 685 Si c 0.000711 -0.002125 0.001107 0.000000 686 Si c 0.000684 -0.002088 -0.001314 0.000000 687 Si c -0.000456 0.000479 -0.001583 0.000000 688 Si c 0.000747 0.000266 -0.000052 0.000000 689 Si c 0.002094 -0.000052 -0.000623 0.000000 690 Si c 0.002234 0.000005 -0.000705 0.000000 691 Si c 0.002517 0.001272 0.000468 0.000000 692 Si c 0.001273 -0.000616 0.000839 0.000000 693 Si c 0.002973 0.000363 -0.002147 0.000000 694 Si c 0.000449 -0.000171 -0.001474 0.000000 695 Si c 0.000860 -0.001773 -0.001017 0.000000 696 Si c 0.000275 0.000996 -0.000520 0.000000 697 Si c 0.000578 0.000889 -0.000477 0.000000 698 Si c -0.000847 -0.001035 0.000688 0.000000 699 Si c 0.001867 0.001153 0.000480 0.000000 700 Si c 0.000614 0.000773 -0.000095 0.000000 701 Si c -0.000615 -0.001102 0.000325 0.000000 702 Si c 0.002495 0.001009 -0.001308 0.000000 703 Si c -0.002734 -0.001475 0.000342 0.000000 704 Si c 0.001791 0.000688 -0.000247 0.000000 705 Si c -0.000649 -0.001322 -0.001124 0.000000 706 Si c 0.000731 0.000535 -0.001396 0.000000 707 Si c 0.001191 0.000391 -0.000969 0.000000 708 Si c -0.000227 0.000355 0.002092 0.000000 709 Si c 0.001548 0.000331 -0.000739 0.000000 710 Si c -0.001358 0.001430 -0.000155 0.000000 711 Si c -0.000095 0.000500 0.001301 0.000000 712 Si c 0.001987 -0.000392 -0.000239 0.000000 713 Si c 0.000922 0.000583 0.002153 0.000000 714 Si c -0.001051 0.000867 -0.001386 0.000000 715 Si c 0.000689 0.002882 -0.002037 0.000000 716 Si c -0.000594 0.000778 -0.000836 0.000000 717 Si c 0.000935 0.000620 0.000155 0.000000 718 Si c -0.000080 -0.002575 -0.001121 0.000000 719 Si c 0.001962 -0.001872 0.001575 0.000000 720 Si c -0.000948 -0.001479 0.001453 0.000000 721 Si c 0.001111 0.001124 -0.000924 0.000000 722 Si c -0.002238 0.001662 -0.003076 0.000000 723 Si c 0.001026 -0.000446 0.000233 0.000000 724 Si c 0.000979 0.000976 0.000731 0.000000 725 Si c 0.001502 -0.000248 -0.000647 0.000000 726 Si c 0.002454 -0.000580 0.000214 0.000000 727 Si c 0.000264 0.001606 0.000930 0.000000 728 Si c 0.000488 0.000032 -0.000223 0.000000 729 Si c 0.000776 -0.000415 -0.000959 0.000000 730 Si c 0.000868 -0.000085 0.000433 0.000000 731 Si c 0.000880 -0.000803 -0.000291 0.000000 732 Si c 0.002070 0.001215 0.000551 0.000000 733 Si c -0.001799 0.002233 0.000100 0.000000 734 Si c 0.000299 -0.000237 -0.000808 0.000000 735 Si c 0.001258 -0.000339 -0.000601 0.000000 736 Si c 0.000793 0.001283 0.000820 0.000000 737 Si c 0.000731 -0.000109 0.001444 0.000000 738 Si c -0.000119 -0.002567 -0.002197 0.000000 739 Si c 0.000405 0.001406 -0.002357 0.000000 740 Si c 0.001350 -0.000113 -0.001366 0.000000 741 Si c -0.000659 0.000655 -0.000822 0.000000 742 Si c 0.007133 0.002019 0.002499 0.000000 743 Si c -0.001057 -0.000614 0.000625 0.000000 744 Si c 0.001796 -0.000599 0.001072 0.000000 745 Si c 0.002119 0.000600 0.000718 0.000000 746 Si c 0.000426 0.000635 -0.000414 0.000000 747 Si c 0.001339 0.001063 -0.001013 0.000000 748 Si c 0.000522 0.001388 0.000769 0.000000 749 Si c 0.000635 -0.001370 0.002549 0.000000 750 Si c 0.000429 -0.000812 -0.001897 0.000000 751 Si c 0.001679 -0.001101 0.000089 0.000000 752 Si c 0.001967 0.000678 -0.000654 0.000000 753 Si c 0.001003 0.000015 -0.000958 0.000000 754 Si c 0.000527 -0.000428 -0.001348 0.000000 755 Si c 0.000336 -0.001706 0.002100 0.000000 756 Si c -0.000126 0.001457 0.000239 0.000000 757 Si c 0.001924 0.001316 -0.000822 0.000000 758 Si c 0.000791 -0.001654 -0.000109 0.000000 759 Si c -0.000896 0.001970 0.000300 0.000000 760 Si c 0.001740 0.002789 -0.000897 0.000000 761 Si c 0.000911 0.000344 -0.000102 0.000000 762 Si c 0.001921 0.000421 -0.000024 0.000000 763 Si c 0.002457 0.000664 -0.001410 0.000000 764 Si c -0.000197 -0.000044 -0.001868 0.000000 765 Si c 0.001602 -0.000037 -0.000501 0.000000 766 Si c -0.000654 0.000913 0.000479 0.000000 767 Si c 0.000959 0.002251 -0.000444 0.000000 768 Si c 0.001120 0.001415 -0.001201 0.000000 769 Si c 0.000750 -0.001898 -0.000117 0.000000 770 Si c -0.000205 0.001486 -0.000989 0.000000 771 Si c 0.002287 0.000134 -0.000017 0.000000 772 Si c -0.005008 -0.004216 -0.003606 0.000000 773 Si c 0.002513 0.000784 0.000799 0.000000 774 Si c -0.000065 0.002390 0.001968 0.000000 775 Si c -0.001239 0.000527 -0.000583 0.000000 776 Si c 0.001914 0.002326 -0.001096 0.000000 777 Si c 0.000325 0.000659 -0.000167 0.000000 778 Si c 0.001376 0.002146 -0.000253 0.000000 779 Si c 0.001774 -0.001106 -0.000856 0.000000 780 Si c 0.002897 -0.000263 -0.001788 0.000000 781 Si c 0.000669 0.000247 -0.002285 0.000000 782 Si c 0.000231 -0.000751 0.001563 0.000000 783 Si c -0.001193 0.000206 0.000297 0.000000 784 Si c -0.000534 0.001314 0.000388 0.000000 785 Si c 0.002389 0.000126 0.001091 0.000000 786 Si c -0.000753 0.001806 0.000991 0.000000 787 Si c 0.001894 0.000561 0.000007 0.000000 788 Si c 0.001117 0.000388 0.000559 0.000000 789 Si c 0.004408 -0.002049 -0.004266 0.000000 790 Si c 0.001631 -0.000740 -0.002416 0.000000 791 Si c 0.001991 -0.000541 0.000642 0.000000 792 Si c 0.001439 -0.000530 0.000155 0.000000 793 Si c -0.000328 0.000528 0.000447 0.000000 794 Si c -0.000003 0.000989 -0.000390 0.000000 795 Si c 0.001202 -0.003428 -0.000617 0.000000 796 Si c 0.002483 -0.001830 0.000929 0.000000 797 Si c 0.001823 0.000848 -0.002705 0.000000 798 Si c 0.000645 0.000567 0.000134 0.000000 799 Si c -0.000360 0.001797 -0.003339 0.000000 800 Si c 0.001359 -0.000318 -0.000496 0.000000 801 Si c 0.001301 0.000677 0.000040 0.000000 802 Si c 0.001294 -0.001432 -0.000339 0.000000 803 Si c -0.000725 -0.000627 -0.000147 0.000000 804 Si c 0.000767 -0.000976 -0.000315 0.000000 805 Si c 0.002087 -0.002063 -0.001783 0.000000 806 Si c 0.001384 0.001646 -0.001223 0.000000 807 Si c -0.000006 0.000870 -0.000618 0.000000 808 Si c 0.001698 -0.000600 -0.000479 0.000000 809 Si c 0.001718 0.000428 -0.001124 0.000000 810 Si c 0.003449 -0.000221 0.000765 0.000000 811 Si c 0.000881 -0.000666 -0.000798 0.000000 812 Si c -0.001822 -0.000651 -0.001582 0.000000 813 Si c 0.000593 0.000498 -0.000023 0.000000 814 Si c 0.000669 0.001356 -0.000455 0.000000 815 Si c 0.001603 -0.001747 -0.000181 0.000000 816 Si c 0.000926 0.000508 0.002718 0.000000 817 Si c 0.002792 0.000398 0.001615 0.000000 818 Si c -0.000908 -0.001833 -0.000568 0.000000 819 Si c 0.001674 -0.000018 -0.000409 0.000000 820 Si c 0.000320 -0.000715 -0.000908 0.000000 821 Si c 0.001991 0.001932 0.000632 0.000000 822 Si c 0.000158 0.000964 -0.000415 0.000000 823 Si c 0.000290 -0.000949 -0.002003 0.000000 824 Si c -0.000398 -0.000217 -0.000873 0.000000 825 Si c 0.001121 0.000980 -0.000547 0.000000 826 Si c 0.001851 0.000806 0.000661 0.000000 827 Si c -0.001444 0.000833 -0.001552 0.000000 828 Si c 0.002375 -0.000473 -0.000769 0.000000 829 Si c 0.001085 -0.001449 -0.001999 0.000000 830 Si c 0.000048 0.002407 -0.000210 0.000000 831 Si c 0.002294 0.000052 0.000392 0.000000 832 Si c 0.000927 0.003207 0.000802 0.000000 833 Si c 0.002397 -0.002475 -0.000378 0.000000 834 Si c 0.002029 0.002364 -0.001221 0.000000 835 Si c 0.003064 0.001742 0.001274 0.000000 836 Si c -0.000495 0.000780 -0.001464 0.000000 837 Si c -0.000532 0.001778 -0.000905 0.000000 838 Si c 0.003265 -0.000894 -0.000422 0.000000 839 Si c 0.003781 -0.001348 0.000072 0.000000 840 Si c -0.000169 -0.000861 0.000776 0.000000 841 Si c 0.000491 -0.000988 0.001200 0.000000 842 Si c 0.001052 0.001666 0.000164 0.000000 843 Si c 0.000235 -0.000199 -0.001055 0.000000 844 Si c 0.003322 -0.000019 0.000622 0.000000 845 Si c 0.001006 -0.000334 0.000584 0.000000 846 Si c -0.000336 0.001930 -0.001894 0.000000 847 Si c 0.001310 -0.000714 0.001255 0.000000 848 Si c 0.000639 -0.000475 0.000255 0.000000 849 Si c -0.000116 0.000632 -0.001313 0.000000 850 Si c 0.000841 -0.000965 -0.001696 0.000000 851 Si c 0.001746 0.000187 0.000643 0.000000 852 Si c 0.001102 -0.001685 -0.003100 0.000000 853 Si c 0.001160 -0.000720 -0.000508 0.000000 854 Si c -0.001027 0.000121 -0.001401 0.000000 855 Si c 0.002082 0.000640 0.000061 0.000000 856 Si c 0.002101 0.001029 -0.001938 0.000000 857 Si c 0.000890 -0.001026 0.000889 0.000000 858 Si c 0.000424 -0.000536 -0.000773 0.000000 859 Si c 0.002270 0.000700 -0.002109 0.000000 860 Si c 0.001299 -0.000689 -0.000555 0.000000 861 Si c 0.000672 -0.000337 -0.001871 0.000000 862 Si c 0.001157 -0.000864 -0.000555 0.000000 863 Si c 0.000267 0.001905 -0.001692 0.000000 864 Si c 0.003374 -0.001779 -0.001182 0.000000 865 Si c 0.001586 -0.000027 -0.001290 0.000000 866 Si c 0.000709 -0.000399 -0.001809 0.000000 867 Si c 0.000646 -0.000888 0.000162 0.000000 868 Si c 0.000616 0.000577 0.001755 0.000000 869 Si c 0.001507 0.000269 -0.000157 0.000000 870 Si c 0.000976 0.002716 -0.000709 0.000000 871 Si c 0.001424 0.002274 -0.000597 0.000000 872 Si c 0.000007 0.000039 0.000641 0.000000 873 Si c 0.000873 -0.000051 -0.001403 0.000000 874 Si c 0.002480 -0.001169 -0.000439 0.000000 875 Si c -0.001093 -0.001173 0.001307 0.000000 876 Si c 0.001447 -0.000088 -0.000078 0.000000 877 Si c -0.001845 0.002027 0.001997 0.000000 878 Si c 0.001524 -0.000329 0.000044 0.000000 879 Si c 0.000038 -0.000775 -0.000497 0.000000 880 Si c 0.001489 0.000961 -0.000822 0.000000 881 Si c 0.001110 0.000865 0.000749 0.000000 882 Si c 0.001079 -0.001709 -0.000180 0.000000 883 Si c -0.003687 0.000151 -0.001667 0.000000 884 Si c 0.001125 0.000772 0.001011 0.000000 885 Si c -0.000142 0.002452 -0.001254 0.000000 886 Si c 0.000081 0.000832 -0.000919 0.000000 887 Si c 0.000537 0.000947 0.001076 0.000000 888 Si c 0.002934 0.001506 0.000692 0.000000 889 Si c -0.000947 0.000910 0.000528 0.000000 890 Si c 0.001036 -0.001014 -0.001866 0.000000 891 Si c 0.001194 -0.000244 -0.001045 0.000000 892 Si c 0.000733 0.000293 -0.000251 0.000000 893 Si c 0.001835 0.001179 -0.001510 0.000000 894 Si c 0.000723 0.000389 -0.000648 0.000000 895 Si c 0.001013 0.002310 -0.000693 0.000000 896 Si c 0.001161 -0.001996 -0.000046 0.000000 897 Si c 0.000951 0.001097 0.000789 0.000000 898 Si c 0.000238 -0.000313 0.000935 0.000000 899 Si c 0.002509 -0.000427 -0.000278 0.000000 900 Si c -0.000263 -0.001329 0.001321 0.000000 901 Si c 0.001271 0.001225 0.001772 0.000000 902 Si c 0.001521 0.001300 -0.001569 0.000000 903 Si c 0.000920 0.001768 0.000407 0.000000 904 Si c 0.000757 -0.000163 0.000157 0.000000 905 Si c 0.000364 0.000797 0.002575 0.000000 906 Si c 0.000459 -0.000330 -0.001707 0.000000 907 Si c 0.001517 0.000145 0.001322 0.000000 908 Si c 0.000425 0.000555 -0.000162 0.000000 909 Si c 0.001118 -0.000924 -0.001407 0.000000 910 Si c 0.001530 -0.000364 -0.001746 0.000000 911 Si c -0.000555 -0.000959 -0.001415 0.000000 912 Si c 0.001031 0.001000 0.001640 0.000000 913 Si c 0.001826 -0.000696 0.003595 0.000000 914 Si c 0.001119 0.001695 0.002343 0.000000 915 Si c 0.000371 -0.000819 -0.000674 0.000000 916 Si c -0.000819 -0.000562 -0.002063 0.000000 917 Si c -0.000124 0.000207 -0.000157 0.000000 918 Si c 0.001770 0.000090 -0.000440 0.000000 919 Si c 0.003082 0.000725 0.001994 0.000000 920 Si c 0.000568 0.001202 -0.001265 0.000000 921 Si c 0.000065 -0.000222 0.000711 0.000000 922 Si c 0.002743 0.000708 -0.002856 0.000000 923 Si c 0.001162 0.001692 -0.000899 0.000000 924 Si c 0.002324 -0.000467 -0.000689 0.000000 925 Si c 0.002033 0.000963 0.001916 0.000000 926 Si c -0.000426 0.000738 -0.001246 0.000000 927 Si c 0.000990 -0.000390 -0.001060 0.000000 928 Si c -0.000986 0.001176 0.000000 0.000000 929 Si c 0.001296 -0.000252 -0.000218 0.000000 930 Si c 0.000596 -0.000252 -0.000759 0.000000 931 Si c 0.001496 0.001341 0.000017 0.000000 932 Si c 0.001613 0.000537 -0.000753 0.000000 933 Si c 0.003440 0.002549 0.001301 0.000000 934 Si c 0.000845 0.002035 0.000073 0.000000 935 Si c 0.003436 0.001087 0.001662 0.000000 936 Si c 0.000329 -0.002545 -0.000413 0.000000 937 Si c 0.000861 -0.000159 -0.000402 0.000000 938 Si c 0.001310 -0.000923 0.001232 0.000000 939 Si c 0.001789 0.001144 -0.002147 0.000000 940 Si c 0.002344 0.000577 0.000369 0.000000 941 Si c 0.001072 0.000596 -0.000103 0.000000 942 Si c 0.002156 0.001953 -0.000372 0.000000 943 Si c -0.000830 -0.000915 -0.001557 0.000000 944 Si c 0.000858 -0.000976 0.000469 0.000000 945 Si c 0.002654 -0.000090 0.000726 0.000000 946 Si c -0.000286 -0.001626 -0.000864 0.000000 947 Si c -0.000320 0.001132 0.000324 0.000000 948 Si c 0.001101 0.000174 -0.000962 0.000000 949 Si c 0.000234 0.000353 -0.002759 0.000000 950 Si c 0.002270 -0.000126 -0.000610 0.000000 951 Si c 0.003437 0.000149 -0.000129 0.000000 952 Si c 0.000871 -0.000765 -0.000023 0.000000 953 Si c 0.000989 -0.001361 -0.000881 0.000000 954 Si c 0.001729 0.002059 -0.000769 0.000000 955 Si c 0.002263 -0.000088 0.000265 0.000000 956 Si c 0.002912 0.001048 -0.001680 0.000000 957 Si c 0.001414 0.000647 -0.000830 0.000000 958 Si c 0.001624 -0.000149 0.004146 0.000000 959 Si c -0.000644 -0.000580 0.001884 0.000000 960 Si c 0.001889 -0.001202 0.000162 0.000000 961 Si c 0.001164 0.000816 -0.000004 0.000000 962 Si c 0.001675 -0.001164 0.000464 0.000000 963 Si c 0.000587 -0.000162 0.001630 0.000000 964 Si c 0.001211 0.001052 -0.000349 0.000000 965 Si c -0.001490 -0.000975 0.000093 0.000000 966 Si c 0.001810 -0.000339 0.000810 0.000000 967 Si c -0.000034 0.002244 0.000016 0.000000 968 Si c 0.000490 -0.000214 0.000401 0.000000 969 Si c 0.002371 0.000222 -0.000819 0.000000 970 Si c 0.004140 0.001206 0.000240 0.000000 971 Si c 0.002288 0.000583 0.000315 0.000000 972 Si c -0.000615 -0.000335 0.001075 0.000000 973 Si c 0.002444 0.000530 0.000245 0.000000 974 Si c 0.001517 0.000044 -0.000567 0.000000 975 Si c 0.001200 0.000579 -0.001445 0.000000 976 Si c 0.001909 -0.001301 0.001109 0.000000 977 Si c 0.001420 0.001162 0.000110 0.000000 978 Si c 0.002611 0.000571 -0.000530 0.000000 979 Si c 0.001118 0.000669 -0.001104 0.000000 980 Si c 0.000569 -0.000581 0.000398 0.000000 981 Si c -0.001922 0.002382 0.001037 0.000000 982 Si c 0.000504 0.001179 -0.000255 0.000000 983 Si c 0.000214 0.000018 -0.000514 0.000000 984 Si c -0.001584 -0.000137 -0.000449 0.000000 985 Si c 0.000089 0.002490 0.000782 0.000000 986 Si c -0.001866 0.000462 -0.000960 0.000000 987 Si c 0.000372 -0.000489 -0.000384 0.000000 988 Si c -0.000270 0.001285 -0.000253 0.000000 989 Si c 0.000617 0.000597 0.000116 0.000000 990 Si c 0.001312 0.001898 0.001037 0.000000 991 Si c -0.003191 -0.001483 0.000887 0.000000 992 Si c -0.000543 0.002106 -0.000349 0.000000 993 Si c 0.002705 0.000496 -0.000546 0.000000 994 Si c 0.001497 -0.000197 -0.000658 0.000000 995 Si c 0.001194 0.000959 -0.000658 0.000000 996 Si c 0.001990 -0.001327 0.000300 0.000000 997 Si c 0.000020 -0.000872 -0.000503 0.000000 998 Si c 0.002764 -0.000797 -0.001665 0.000000 999 Si c -0.000149 -0.001259 0.000413 0.000000 1000 Si c 0.001748 -0.001506 -0.000414 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.007133 0.008857 0.007325 0.000000 -------------------------------------------------------------------------------- Time to end of properties = 20.8505 seconds Peak dynamic memory used = 148.26 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.3108 Calculation of three-body energy and derivatives 1.2436 Calculation of phonons 17.4275 Calculation of scattering 0.0000 -------------------------------------------------------------------------------- Total CPU time 20.8505 -------------------------------------------------------------------------------- Dump file written as example52.res Job Finished at 15:30.57 21st December 2016 ******************************************* gulp < ./example53.gin | tee ./example53.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * intensity - calculate phonon eigenvectors and estimate IR intensities * * raman - calculate Raman susceptibility * ******************************************************************************** Job Started at 15:30.57 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.213100 * 0.86902 1.000000 3 O s 0.431813 * 0.264902 * 0.204106 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 104.20124050 eV Three-body potentials = 0.05967375 eV Monopole - monopole (real) = -111.26563177 eV Monopole - monopole (recip)= -379.17637423 eV Monopole - monopole (total)= -490.44200600 eV -------------------------------------------------------------------------------- Total lattice energy = -386.18109175 eV -------------------------------------------------------------------------------- Total lattice energy = -37260.5720 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 9 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Dumpfile to be written after every cycle Start of bulk optimisation : Cycle: 0 Energy: -386.181092 Gnorm: 0.750280 CPU: 0.007 ** Hessian calculated ** Cycle: 1 Energy: -386.222886 Gnorm: 0.313181 CPU: 0.009 Cycle: 2 Energy: -386.224259 Gnorm: 0.115989 CPU: 0.012 Cycle: 3 Energy: -386.224931 Gnorm: 0.030540 CPU: 0.014 Cycle: 4 Energy: -386.224950 Gnorm: 0.002409 CPU: 0.016 **** Optimisation achieved **** Final energy = -386.22495657 eV Final Gnorm = 0.00053893 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 106.76170366 eV Three-body potentials = 0.04851715 eV Monopole - monopole (real) = -108.17585088 eV Monopole - monopole (recip)= -384.85932651 eV Monopole - monopole (total)= -493.03517739 eV -------------------------------------------------------------------------------- Total lattice energy = -386.22495657 eV -------------------------------------------------------------------------------- Total lattice energy = -37264.8043 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.463669 0.000000 0.333333 0.000000 2 O c 0.408171 0.278693 0.224865 0.000000 3 O s 0.428090 0.276072 0.212984 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.832773 0.000000 0.000000 -2.416386 4.185304 0.000000 0.000000 0.000000 5.343315 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.832773 Angstrom dE/de1(xx) -0.000594 eV/strain b 4.832773 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.343315 Angstrom dE/de3(zz) -0.000086 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 108.077223 Angs**3 Density of cell = 2.769780 g/cm**3 Non-primitive cell volume = 108.077223 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c -0.001267 0.000000 0.000000 0.000000 2 O c 0.001101 -0.003202 0.002618 0.000000 3 O s 0.000180 0.001363 -0.001161 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.001267 0.003202 0.002618 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Si x 3.1475 0.0000 0.0000 y 0.0000 3.5551 0.3361 z 0.0000 -0.1951 3.4514 ------------------------------------------------------------------------------- 2 O x -1.4064 0.3783 -0.2517 y 0.3741 -1.9449 0.5311 z -0.1659 0.5898 -1.7257 ------------------------------------------------------------------------------- Core and shell Raman susceptibility tensors (Ang**-1): ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Si core x -0.1150 0.0000 0.0000 X y 0.0000 0.3286 -1.0550 z 0.0000 -1.0550 -0.3576 x -0.0000 0.3452 -0.9288 Y y 0.3452 -0.0000 0.0000 z -0.9288 0.0000 0.0000 x 0.0000 -0.9507 -0.4130 Z y -0.9507 0.0000 0.0000 z -0.4130 0.0000 0.0000 ------------------------------------------------------------------------------- 2 Si core x -0.3677 0.0534 -0.8590 X y 0.0534 0.2609 0.4328 z -0.8590 0.4328 0.1788 x 0.0391 0.2526 0.5591 Y y 0.2526 0.1459 0.8590 z 0.5591 0.8590 -0.3097 x -0.8233 0.4754 0.2065 Z y 0.4754 0.8233 -0.3577 z 0.2065 -0.3577 0.0000 ------------------------------------------------------------------------------- 3 Si core x -0.3677 -0.0534 0.8590 X y -0.0534 0.2609 0.4328 z 0.8590 0.4328 0.1788 x -0.0391 0.2526 0.5591 Y y 0.2526 -0.1459 -0.8590 z 0.5591 -0.8590 0.3097 x 0.8233 0.4754 0.2065 Z y 0.4754 -0.8233 0.3577 z 0.2065 0.3577 0.0000 ------------------------------------------------------------------------------- 4 O core x 0.0931 -0.0296 -0.0275 X y -0.0296 0.0553 0.0127 z -0.0275 0.0127 0.0694 x -0.0012 -0.0107 -0.0017 Y y -0.0107 -0.0499 0.0210 z -0.0017 0.0210 -0.0229 x -0.0600 0.0263 -0.0044 Z y 0.0263 -0.0266 0.0167 z -0.0044 0.0167 -0.0617 ------------------------------------------------------------------------------- 5 O core x 0.0212 0.0144 0.0136 X y 0.0144 -0.0511 0.0255 z 0.0136 0.0255 -0.0148 x 0.0574 0.0065 0.0111 Y y 0.0065 0.0967 -0.0201 z 0.0111 -0.0201 0.0716 x -0.0122 0.0013 -0.0123 Z y 0.0013 -0.0744 -0.0121 z -0.0123 -0.0121 -0.0617 ------------------------------------------------------------------------------- 6 O core x -0.0698 0.0073 0.0042 X y 0.0073 -0.0486 -0.0166 z 0.0042 -0.0166 -0.0546 x -0.0640 -0.0402 -0.0309 Y y -0.0402 -0.0389 -0.0106 z -0.0309 -0.0106 -0.0486 x -0.0577 -0.0276 0.0166 Z y -0.0276 -0.0289 -0.0046 z 0.0166 -0.0046 -0.0617 ------------------------------------------------------------------------------- 7 O core x 0.0931 0.0296 0.0275 X y 0.0296 0.0553 0.0127 z 0.0275 0.0127 0.0694 x 0.0012 -0.0107 -0.0017 Y y -0.0107 0.0499 -0.0210 z -0.0017 -0.0210 0.0229 x 0.0600 0.0263 -0.0044 Z y 0.0263 0.0266 -0.0167 z -0.0044 -0.0167 0.0617 ------------------------------------------------------------------------------- 8 O core x 0.0212 -0.0144 -0.0136 X y -0.0144 -0.0511 0.0255 z -0.0136 0.0255 -0.0148 x -0.0574 0.0065 0.0111 Y y 0.0065 -0.0967 0.0201 z 0.0111 0.0201 -0.0716 x 0.0122 0.0013 -0.0123 Z y 0.0013 0.0744 0.0121 z -0.0123 0.0121 0.0617 ------------------------------------------------------------------------------- 9 O core x -0.0698 -0.0073 -0.0042 X y -0.0073 -0.0486 -0.0166 z -0.0042 -0.0166 -0.0546 x 0.0640 -0.0402 -0.0309 Y y -0.0402 0.0389 0.0106 z -0.0309 0.0106 0.0486 x 0.0577 -0.0276 0.0166 Z y -0.0276 0.0289 0.0046 z 0.0166 0.0046 0.0617 ------------------------------------------------------------------------------- 10 O shel x -0.5258 0.1857 0.0723 X y 0.1857 -0.4946 0.0799 z 0.0723 0.0799 -0.1894 x 0.0812 -0.2695 0.0311 Y y -0.2695 0.0908 0.1857 z 0.0311 0.1857 0.0011 x 0.1432 0.0336 -0.0866 Z y 0.0336 0.1080 0.0384 z -0.0866 0.0384 0.3864 ------------------------------------------------------------------------------- 11 O shel x 0.2963 -0.0806 0.2054 X y -0.0806 0.0649 0.0457 z 0.2054 0.0457 0.0937 x -0.2233 -0.1381 -0.0030 Y y -0.1381 -0.7464 0.0525 z -0.0030 0.0525 -0.1646 x 0.1459 -0.0320 0.0100 Z y -0.0320 0.1053 -0.0943 z 0.0100 -0.0943 0.3864 ------------------------------------------------------------------------------- 12 O shel x 0.6103 0.1663 0.1092 X y 0.1663 0.0489 -0.0525 z 0.1092 -0.0525 0.0957 x 0.4135 0.0268 -0.1012 Y y 0.0268 0.3842 0.1487 z -0.1012 0.1487 0.1635 x 0.0877 -0.0015 0.0766 Z y -0.0015 0.1635 0.0558 z 0.0766 0.0558 0.3864 ------------------------------------------------------------------------------- 13 O shel x -0.5258 -0.1857 -0.0723 X y -0.1857 -0.4946 0.0799 z -0.0723 0.0799 -0.1894 x -0.0812 -0.2695 0.0311 Y y -0.2695 -0.0908 -0.1857 z 0.0311 -0.1857 -0.0011 x -0.1432 0.0336 -0.0866 Z y 0.0336 -0.1080 -0.0384 z -0.0866 -0.0384 -0.3864 ------------------------------------------------------------------------------- 14 O shel x 0.2963 0.0806 -0.2054 X y 0.0806 0.0650 0.0457 z -0.2054 0.0457 0.0937 x 0.2233 -0.1381 -0.0030 Y y -0.1381 0.7463 -0.0525 z -0.0030 -0.0525 0.1646 x -0.1459 -0.0320 0.0100 Z y -0.0320 -0.1053 0.0942 z 0.0100 0.0942 -0.3864 ------------------------------------------------------------------------------- 15 O shel x 0.6102 -0.1663 -0.1093 X y -0.1663 0.0489 -0.0525 z -0.1093 -0.0525 0.0957 x -0.4135 0.0268 -0.1012 Y y 0.0268 -0.3842 -0.1487 z -0.1012 -0.1487 -0.1635 x -0.0877 -0.0015 0.0766 Z y -0.0015 -0.1635 -0.0558 z 0.0766 -0.0558 -0.3864 ------------------------------------------------------------------------------- Atomic Raman susceptibility tensors (Ang**-1): ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Si core x -0.1150 0.0000 0.0000 X y 0.0000 0.3286 -1.0550 z 0.0000 -1.0550 -0.3576 x -0.0000 0.3452 -0.9288 Y y 0.3452 -0.0000 0.0000 z -0.9288 0.0000 0.0000 x 0.0000 -0.9507 -0.4130 Z y -0.9507 0.0000 0.0000 z -0.4130 0.0000 0.0000 ------------------------------------------------------------------------------- 2 Si core x -0.3677 0.0534 -0.8590 X y 0.0534 0.2609 0.4328 z -0.8590 0.4328 0.1788 x 0.0391 0.2526 0.5591 Y y 0.2526 0.1459 0.8590 z 0.5591 0.8590 -0.3097 x -0.8233 0.4754 0.2065 Z y 0.4754 0.8233 -0.3577 z 0.2065 -0.3577 0.0000 ------------------------------------------------------------------------------- 3 Si core x -0.3677 -0.0534 0.8590 X y -0.0534 0.2609 0.4328 z 0.8590 0.4328 0.1788 x -0.0391 0.2526 0.5591 Y y 0.2526 -0.1459 -0.8590 z 0.5591 -0.8590 0.3097 x 0.8233 0.4754 0.2065 Z y 0.4754 -0.8233 0.3577 z 0.2065 0.3577 0.0000 ------------------------------------------------------------------------------- 4 O core x -0.4327 0.1561 0.0447 X y 0.1561 -0.4393 0.0925 z 0.0447 0.0925 -0.1200 x 0.0800 -0.2802 0.0294 Y y -0.2802 0.0409 0.2067 z 0.0294 0.2067 -0.0218 x 0.0832 0.0598 -0.0910 Z y 0.0598 0.0814 0.0551 z -0.0910 0.0551 0.3247 ------------------------------------------------------------------------------- 5 O core x 0.3175 -0.0662 0.2190 X y -0.0662 0.0138 0.0712 z 0.2190 0.0712 0.0789 x -0.1659 -0.1316 0.0081 Y y -0.1316 -0.6497 0.0324 z 0.0081 0.0324 -0.0930 x 0.1336 -0.0307 -0.0022 Z y -0.0307 0.0309 -0.1064 z -0.0022 -0.1064 0.3247 ------------------------------------------------------------------------------- 6 O core x 0.5404 0.1736 0.1134 X y 0.1736 0.0002 -0.0691 z 0.1134 -0.0691 0.0411 x 0.3494 -0.0134 -0.1322 Y y -0.0134 0.3453 0.1380 z -0.1322 0.1380 0.1148 x 0.0300 -0.0291 0.0932 Z y -0.0291 0.1345 0.0512 z 0.0932 0.0512 0.3247 ------------------------------------------------------------------------------- 7 O core x -0.4327 -0.1561 -0.0447 X y -0.1561 -0.4393 0.0925 z -0.0447 0.0925 -0.1200 x -0.0800 -0.2802 0.0294 Y y -0.2802 -0.0409 -0.2067 z 0.0294 -0.2067 0.0218 x -0.0832 0.0598 -0.0910 Z y 0.0598 -0.0814 -0.0551 z -0.0910 -0.0551 -0.3247 ------------------------------------------------------------------------------- 8 O core x 0.3175 0.0662 -0.2190 X y 0.0662 0.0138 0.0712 z -0.2190 0.0712 0.0789 x 0.1659 -0.1316 0.0081 Y y -0.1316 0.6497 -0.0324 z 0.0081 -0.0324 0.0930 x -0.1336 -0.0307 -0.0022 Z y -0.0307 -0.0309 0.1064 z -0.0022 0.1064 -0.3247 ------------------------------------------------------------------------------- 9 O core x 0.5404 -0.1736 -0.1134 X y -0.1736 0.0002 -0.0691 z -0.1134 -0.0691 0.0411 x -0.3494 -0.0134 -0.1322 Y y -0.0134 -0.3453 -0.1380 z -0.1322 -0.1380 -0.1148 x -0.0300 -0.0291 0.0932 Z y -0.0291 -0.1345 -0.0513 z 0.0932 -0.0513 -0.3247 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 94.7112 18.5517 19.7658 -14.4598 0.0002 0.0000 2 18.5517 94.7112 19.7658 14.4598 -0.0002 -0.0000 3 19.7658 19.7658 116.2855 -0.0000 0.0000 -0.0000 4 -14.4598 14.4598 -0.0000 50.0491 0.0000 -0.0002 5 0.0002 -0.0002 0.0000 0.0000 50.0491 -14.4598 6 0.0000 -0.0000 -0.0000 -0.0002 -14.4598 38.0797 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.012067 -0.002681 -0.001595 0.004261 -0.000000 -0.000000 2 -0.002681 0.012067 -0.001595 -0.004261 0.000000 0.000000 3 -0.001595 -0.001595 0.009142 -0.000000 0.000000 0.000000 4 0.004261 -0.004261 -0.000000 0.022442 -0.000000 0.000000 5 -0.000000 0.000000 0.000000 -0.000000 0.022442 0.008522 6 -0.000000 0.000000 0.000000 0.000000 0.008522 0.029497 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 46.44237 46.87496 46.65866 Shear Modulus (GPa) = 39.50100 44.14389 41.82245 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 3.77643 3.99220 3.88581 Velocity P-wave (km/s) = 5.98187 6.17851 6.08098 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.02153206 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 82.87002 82.87002 109.38675 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.22220 0.17451 Poissons Ratio (y) = 0.22220 0.17451 Poissons Ratio (z) = 0.13221 0.13221 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 2.69182 -2.69182 -0.00000 -1.41366 0.00007 0.00001 y 0.00001 -0.00001 -0.00000 0.00007 1.41366 -2.69182 z -0.00004 -0.00004 0.00010 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 3.36763 -3.36763 -0.00000 -0.87865 0.00013 0.00006 y 0.00003 -0.00003 -0.00000 0.00013 0.87865 -6.73526 z -0.00005 -0.00005 0.00011 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 4.75221 -0.00000 -0.00000 y -0.00000 4.75221 0.00000 z -0.00000 0.00000 5.02516 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.11948 -0.00000 0.00000 y -0.00000 2.11948 -0.00000 z 0.00000 -0.00000 2.14288 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.17996 2 = 2.17996 3 = 2.24169 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.45584 2 = 1.45584 3 = 1.46386 ------------------------------------------------------------------------------- Phonon Calculation : Directions for Raman intensities: Type = Fractional In = 1.00000 0.00000 0.00000 Out = 0.00000 0.00000 1.00000 Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) and Eigenvectors : Frequency 0.0000 0.0000 0.0000 146.5854 146.5854 231.6449 IR Intensity 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 in X 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 in Y 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 in Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Raman Intsty 0.0000 0.0000 0.0000 0.0409 0.0136 0.0000 1 x 0.385122 -0.084334 0.019766 -0.049408 0.085578 -0.261790 1 y 0.081441 0.383222 0.048269 0.104343 0.060242 -0.000000 1 z 0.029501 0.043014 -0.391282 -0.028339 -0.016362 0.000000 2 x 0.385122 -0.084334 0.019766 0.115068 -0.009383 0.130896 2 y 0.081441 0.383222 0.048269 0.009382 -0.104234 -0.226717 2 z 0.029501 0.043014 -0.391282 0.028340 -0.016362 0.000000 3 x 0.385122 -0.084334 0.019766 -0.049409 -0.104343 0.130895 3 y 0.081441 0.383222 0.048269 -0.085578 0.060243 0.226717 3 z 0.029501 0.043014 -0.391282 -0.000000 0.032724 0.000000 4 x 0.290658 -0.063648 0.014918 -0.161068 0.197783 -0.058457 4 y 0.061465 0.289224 0.036429 0.071635 0.350853 0.291810 4 z 0.022265 0.032463 -0.295307 0.123283 0.334913 0.209353 5 x 0.290658 -0.063648 0.014918 0.339535 0.217387 -0.223486 5 y 0.061465 0.289224 0.036429 0.091240 -0.149749 -0.196530 5 z 0.022265 0.032463 -0.295307 -0.351685 -0.060690 0.209353 6 x 0.290658 -0.063648 0.014918 0.106211 -0.225949 0.281943 6 y 0.061465 0.289224 0.036429 -0.352097 0.083574 -0.095280 6 z 0.022265 0.032463 -0.295307 0.228401 -0.274223 0.209353 7 x 0.290658 -0.063648 0.014918 -0.090750 0.238382 -0.058458 7 y 0.061465 0.289224 0.036429 0.339666 -0.113391 -0.291811 7 z 0.022265 0.032463 -0.295307 0.351686 -0.060692 -0.209354 8 x 0.290658 -0.063648 0.014918 -0.358033 -0.185350 -0.223487 8 y 0.061465 0.289224 0.036429 -0.084066 0.153892 0.196531 8 z 0.022265 0.032463 -0.295307 -0.228404 -0.274223 -0.209354 9 x 0.290658 -0.063648 0.014918 0.142572 -0.204958 0.281945 9 y 0.061465 0.289224 0.036429 -0.103674 -0.346712 0.095280 9 z 0.022265 0.032463 -0.295307 -0.123282 0.334915 -0.209354 Frequency 271.5111 271.5111 326.8966 339.7305 398.1175 398.1175 IR Intensity 0.0252 0.0252 0.2330 0.0000 0.0714 0.0714 in X 0.0063 0.0189 0.0000 0.0000 0.0179 0.0535 in Y 0.0189 0.0063 0.0000 0.0000 0.0535 0.0179 in Z 0.0000 0.0000 0.2330 0.0000 0.0000 0.0000 Raman Intsty 0.0506 0.0169 0.0000 0.0000 1.5081 0.5028 1 x 0.007613 0.013186 0.000014 0.396741 0.061616 -0.106713 1 y -0.135094 0.077994 -0.062577 0.000003 -0.275257 -0.158930 1 z 0.168111 -0.097057 0.187575 -0.000006 -0.182551 -0.105404 2 x -0.120800 -0.060955 0.054186 -0.198373 -0.269191 0.084266 2 y -0.060953 -0.050418 0.031300 0.343587 -0.084279 0.171877 2 z -0.168109 -0.097060 0.187575 -0.000006 0.182558 -0.105392 3 x 0.007615 -0.135093 -0.054200 -0.198368 0.061605 0.275264 3 y 0.013185 0.077996 0.031276 -0.343589 0.106719 -0.158919 3 z -0.000002 0.194116 0.187575 -0.000006 -0.000007 0.210795 4 x 0.347621 -0.313196 -0.206828 0.187820 0.301652 -0.045617 4 y 0.195344 -0.043031 -0.298149 0.055864 -0.109874 0.067492 4 z 0.165635 0.125829 -0.124261 0.222650 -0.251909 0.282576 5 x 0.339383 0.200100 0.361619 -0.142289 0.058703 -0.030393 5 y -0.317952 -0.051269 -0.030044 0.134725 -0.094650 0.310442 5 z 0.026154 -0.206358 -0.124261 0.222650 -0.118763 -0.359448 6 x -0.101026 -0.063682 -0.154791 -0.045530 0.193362 0.172396 6 y -0.054170 -0.491678 0.328193 -0.190589 0.108138 0.175783 6 z -0.191789 0.080529 -0.124261 0.222650 0.370672 0.076872 7 x -0.445049 0.144440 0.206839 0.187805 -0.111304 -0.284056 7 y 0.134940 -0.147653 -0.298152 -0.055844 0.003524 -0.128899 7 z -0.026150 -0.206357 -0.124276 -0.222643 0.118789 -0.359441 8 x 0.003591 0.393963 -0.361627 -0.142265 -0.003027 -0.066038 8 y -0.114583 0.300987 -0.030052 -0.134722 0.221541 -0.237177 8 z 0.191786 0.080532 -0.124276 -0.222643 -0.370680 0.076846 9 x -0.004636 -0.119333 0.154787 -0.045541 -0.245974 -0.081276 9 y 0.398713 0.292760 0.328204 0.190566 0.206304 0.005771 9 z -0.165636 0.125825 -0.124276 -0.222643 0.251891 0.282595 Frequency 440.4129 440.4129 467.7397 508.9876 718.7582 718.7582 IR Intensity 0.5133 0.5133 0.0000 0.4491 0.0121 0.0121 in X 0.3850 0.1283 0.0000 0.0000 0.0091 0.0030 in Y 0.1283 0.3850 0.0000 0.0000 0.0030 0.0091 in Z 0.0000 0.0000 0.0000 0.4491 0.0000 0.0000 Raman Intsty 0.0148 0.0445 0.0000 0.0000 0.0056 0.0168 1 x 0.190385 0.109918 -0.173791 -0.000001 0.097925 -0.056537 1 y -0.141535 0.245154 0.000001 -0.132049 0.103102 0.178578 1 z -0.083896 0.145320 -0.000001 0.220415 -0.299586 -0.518905 2 x 0.217771 0.157346 0.086895 0.114358 -0.040326 0.182922 2 y -0.094107 0.217768 -0.150507 0.066024 -0.136356 0.040327 2 z -0.083902 -0.145316 -0.000001 0.220415 -0.299592 0.518902 3 x 0.245153 0.109915 0.086896 -0.114357 -0.178578 -0.056537 3 y -0.141538 0.190387 0.150507 0.066025 0.103102 -0.097925 3 z 0.167799 -0.000004 -0.000001 0.220415 0.599178 0.000004 4 x -0.249794 -0.021941 0.340263 0.325109 0.194045 -0.011199 4 y -0.147787 -0.207585 0.103710 -0.081478 -0.146957 0.214113 4 z 0.161761 -0.317881 -0.158204 -0.146027 -0.044121 -0.137868 5 x -0.291631 0.123632 -0.259946 -0.091993 -0.170859 0.063720 5 y -0.002214 -0.165747 0.242821 0.322292 -0.221877 -0.150790 5 z 0.194413 0.299030 -0.158204 -0.146027 -0.097336 0.107144 6 x -0.144643 0.087078 -0.080316 -0.233117 -0.053289 -0.289756 6 y -0.038768 -0.312736 -0.346531 -0.240814 0.131599 -0.033221 6 z -0.356174 0.018852 -0.158204 -0.146027 0.141457 0.030724 7 x -0.143901 -0.205354 0.340269 -0.325105 0.106721 -0.162447 7 y 0.253667 0.024190 -0.103709 -0.081480 0.258905 -0.020212 7 z 0.194406 -0.299030 0.158205 -0.146023 -0.097336 -0.107141 8 x -0.038753 -0.314374 -0.259949 0.091989 -0.140612 0.116107 8 y 0.144647 -0.080958 -0.242827 0.322289 -0.019649 -0.267545 8 z -0.356171 -0.018845 0.158205 -0.146023 0.141455 -0.030725 9 x 0.003087 -0.168803 -0.080320 0.233116 0.224290 0.191027 9 y 0.290218 -0.122799 0.346536 -0.240809 -0.094569 0.097357 9 z 0.161765 0.317876 0.158205 -0.146023 -0.044119 0.137866 Frequency 816.3525 823.8701 823.8701 888.3889 888.4996 888.4996 IR Intensity 0.5366 0.2932 0.2932 0.0000 1.4521 1.4521 in X 0.0000 0.0733 0.2199 0.0000 1.0890 0.3630 in Y 0.0000 0.2199 0.0733 0.0000 0.3630 1.0890 in Z 0.5366 0.0000 0.0000 0.0000 0.0000 0.0000 Raman Intsty 0.0000 1.9810 0.6603 0.0000 0.0995 0.2982 1 x -0.000006 -0.320607 0.555350 0.277835 0.100002 0.057720 1 y -0.500364 0.250329 0.144529 -0.000019 -0.193006 0.334262 1 z -0.197637 0.135948 0.078487 0.000000 -0.061653 0.106779 2 x 0.433331 0.377114 0.152501 -0.138902 0.217116 0.260622 2 y 0.250176 -0.152520 -0.553192 0.240621 0.009896 0.217148 2 z -0.197637 -0.135946 0.078491 0.000001 -0.061646 -0.106782 3 x -0.433325 -0.320624 -0.250319 -0.138933 0.334277 0.057747 3 y 0.250187 -0.555340 0.144546 -0.240603 -0.192979 0.099986 3 z -0.197637 -0.000002 -0.156978 0.000000 0.123300 0.000004 4 x 0.006897 0.196884 -0.119688 -0.110435 -0.107069 0.114388 4 y -0.069023 -0.003586 0.068692 0.260078 0.324716 -0.155104 4 z 0.130940 -0.125744 0.001540 -0.219631 -0.269531 0.133730 5 x 0.056327 0.047361 -0.082742 -0.170016 0.047043 -0.235740 5 y 0.040484 0.033361 0.218215 -0.225678 -0.025412 -0.309216 5 z 0.130940 0.061538 -0.109667 -0.219630 0.018952 -0.300286 6 x -0.063224 0.154119 0.028276 0.280452 -0.333233 -0.194140 6 y 0.028538 0.144379 0.111457 -0.034399 0.016188 0.071060 6 z 0.130940 0.064206 0.108128 -0.219631 0.250580 0.166555 7 x -0.006891 0.005201 -0.230359 -0.110427 0.045536 -0.149903 7 y -0.069009 0.057690 -0.037473 -0.260068 -0.028020 -0.358762 7 z 0.130929 -0.061543 -0.109647 0.219630 0.018941 0.300290 8 x -0.056319 0.047963 -0.082379 -0.170012 -0.180644 0.158605 8 y 0.040472 0.205670 -0.080236 0.225667 0.280488 -0.132581 8 z 0.130929 -0.064186 0.108121 0.219630 0.250589 -0.166548 9 x 0.063209 -0.101573 -0.119336 0.280440 -0.334730 -0.191527 9 y 0.028537 0.168713 0.069300 0.034401 -0.069644 0.021505 9 z 0.130929 0.125729 0.001526 0.219630 -0.269529 -0.133742 Frequency 903.4689 1017.0432 1017.0432 IR Intensity 1.3149 0.0404 0.0404 in X 0.0000 0.0101 0.0303 in Y 0.0000 0.0303 0.0101 in Z 1.3149 0.0000 0.0000 Raman Intsty 0.0000 0.0127 0.0042 1 x 0.000007 -0.001985 0.003442 1 y 0.248227 0.108793 0.062812 1 z -0.233846 -0.342563 -0.197776 2 x -0.214974 0.095212 -0.052676 2 y -0.124108 0.052675 -0.034385 2 z -0.233846 0.342560 -0.197780 3 x 0.214967 -0.001986 -0.108792 3 y -0.124119 -0.003441 0.062813 3 z -0.233846 0.000003 0.395556 4 x 0.134699 0.144612 -0.040442 4 y -0.257619 -0.313680 0.167465 4 z 0.154917 0.271102 -0.157213 5 x 0.155755 0.008413 0.235046 5 y 0.245462 -0.038193 0.303665 5 z 0.154917 0.000600 0.313387 6 x -0.290454 0.315092 0.215254 6 y 0.012157 -0.057984 -0.003014 6 z 0.154917 -0.271701 -0.156174 7 x -0.134703 -0.037282 -0.145459 7 y -0.257632 -0.011810 -0.355391 7 z 0.154929 -0.000600 0.313391 8 x -0.155764 -0.207765 0.110238 8 y 0.245472 0.243887 -0.184909 8 z 0.154929 0.271705 -0.156176 9 x 0.290467 -0.343964 -0.165252 9 y 0.012160 -0.031604 -0.048710 9 z 0.154929 -0.271105 -0.157215 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.861250 eV -------------------------------------------------------------------------------- Time to end of optimisation = 0.0306 seconds Peak dynamic memory used = 0.73 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0010 Calculation of reciprocal space energy using symmetry 0.0011 Calculation of real space energy and derivatives 0.0051 Calculation of real space energy using symmetry 0.0092 Calculation of three-body energy and derivatives 0.0009 Calculation of phonons 0.0033 Calculation of scattering 0.0000 Calculation of matrix inversion 0.0002 Symmetry generation of equivalent positions 0.0001 -------------------------------------------------------------------------------- Total CPU time 0.0306 -------------------------------------------------------------------------------- Dump file written as example53.res Job Finished at 15:30.57 21st December 2016 ******************************************* gulp < ./example54.gin | tee ./example54.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * noelectro - do not include electrostatic terms despite charges present * * distance - calculate distances * * lbfgs - use limited memory BFGS update * ******************************************************************************** Job Started at 15:30.57 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = C2H4 Number of irreducible atoms/shells = 6 Total number atoms/shells = 6 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.0000 0.0000 0.0000 0.00000 1.000000 2 C c 1.4000 * 0.0000 * 0.0000 * 0.00000 1.000000 3 H c -0.7000 * 0.7000 * 0.0000 * 0.00000 1.000000 4 H c -0.7000 * -0.7000 * 0.0000 * 0.00000 1.000000 5 H c 2.1000 * 0.7000 * 0.0000 * 0.00000 1.000000 6 H c 2.1000 * -0.7000 * 0.0000 * 0.00000 1.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 C core C core 1 1.4000 H core 2 0.9899 -------------------------------------------------------------------------------- 2 C core C core 1 1.4000 H core 2 0.9899 -------------------------------------------------------------------------------- 3 H core C core 1 0.9899 H core 1 1.4000 -------------------------------------------------------------------------------- 4 H core C core 1 0.9899 H core 1 1.4000 -------------------------------------------------------------------------------- 5 H core C core 1 0.9899 H core 1 1.4000 -------------------------------------------------------------------------------- 6 H core C core 1 0.9899 H core 1 1.4000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.000000 0.770 0.000 1.530 H Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms ReaxFF forcefield to be used ReaxFF Coulomb cutoff = 10.0000 Ang ReaxFF VDW cutoff = 10.0000 Ang ReaxFF H-bond cutoff = 7.5000 Ang ReaxFF pairwise bond order threshold = 0.00100000000000 ReaxFF angle/torsion bond order threshold = 0.00100000000000 ReaxFF bond order double product threshold = 0.00000100000000 ReaxFF bond order triple product threshold = 0.00000000100000 ReaxFF hydrogen-bond bond order threshold = 0.01000000000000 ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV ReaxFF force field = -22.44152137 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -22.44152137 eV -------------------------------------------------------------------------------- Total lattice energy = -2165.2638 kJ/mol -------------------------------------------------------------------------------- Number of variables = 15 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Maximum LM gradient tolerance = 0.900000000 Symmetry not applied to optimisation Limited Memory BFGS to be used of order 10 BFGS hessian update to be used Start of cluster optimisation : Cycle: 0 Energy: -22.441521 Gnorm: 1.378616 CPU: 0.007 Cycle: 1 Energy: -24.967742 Gnorm: 0.786818 CPU: 0.008 Cycle: 2 Energy: -25.890160 Gnorm: 0.268612 CPU: 0.008 Cycle: 3 Energy: -26.085415 Gnorm: 0.200685 CPU: 0.008 Cycle: 4 Energy: -26.393591 Gnorm: 0.217267 CPU: 0.008 Cycle: 5 Energy: -26.443941 Gnorm: 0.177891 CPU: 0.008 Cycle: 6 Energy: -26.479845 Gnorm: 0.067925 CPU: 0.009 Cycle: 7 Energy: -26.492501 Gnorm: 0.020137 CPU: 0.009 Cycle: 8 Energy: -26.493506 Gnorm: 0.009087 CPU: 0.009 Cycle: 9 Energy: -26.494006 Gnorm: 0.007113 CPU: 0.009 Cycle: 10 Energy: -26.494260 Gnorm: 0.004084 CPU: 0.009 Cycle: 11 Energy: -26.494291 Gnorm: 0.000253 CPU: 0.009 **** Optimisation achieved **** Final energy = -26.49429070 eV Final Gnorm = 0.00001052 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV ReaxFF force field = -26.49429070 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -26.49429070 eV -------------------------------------------------------------------------------- Total lattice energy = -2556.2941 kJ/mol -------------------------------------------------------------------------------- Final cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 C c 0.000000 0.000000 0.000000 0.000000 2 C c 1.345872 -0.000000 0.000000 0.000000 3 H c -0.579604 0.951812 0.000000 0.000000 4 H c -0.579604 -0.951812 0.000000 0.000000 5 H c 1.925471 0.951817 0.000000 0.000000 6 H c 1.925471 -0.951817 0.000000 0.000000 -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 C c 0.000000 0.000000 0.000000 0.000000 2 C c 0.000076 -0.000000 0.000000 0.000000 3 H c -0.000031 -0.000006 0.000000 0.000000 4 H c -0.000031 0.000006 0.000000 0.000000 5 H c 0.000005 0.000092 0.000000 0.000000 6 H c 0.000005 -0.000092 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000076 0.000092 0.000000 0.000000 -------------------------------------------------------------------------------- Final charges from ReaxFF : -------------------------------------------------------------------------------- Atom no. Atomic No. Charge -------------------------------------------------------------------------------- 1 6 -0.2107079 2 6 -0.2107074 3 1 0.1053538 4 1 0.1053538 5 1 0.1053538 6 1 0.1053538 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 C core C core 1 1.3459 H core 2 1.1144 -------------------------------------------------------------------------------- 2 C core C core 1 1.3459 H core 2 1.1144 -------------------------------------------------------------------------------- 3 H core C core 1 1.1144 H core 1 1.9036 -------------------------------------------------------------------------------- 4 H core C core 1 1.1144 H core 1 1.9036 -------------------------------------------------------------------------------- 5 H core C core 1 1.1144 H core 1 1.9036 -------------------------------------------------------------------------------- 6 H core C core 1 1.1144 H core 1 1.9036 -------------------------------------------------------------------------------- Time to end of optimisation = 0.0097 seconds Peak dynamic memory used = 0.48 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reaxFF energy and derivatives 0.0023 Electronegativity equalisation 0.0019 -------------------------------------------------------------------------------- Total CPU time 0.0097 -------------------------------------------------------------------------------- Job Finished at 15:30.57 21st December 2016 ******************************************* gulp < ./example55.gin | tee ./example55.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * compare - compare initial and final structures * ******************************************************************************** Job Started at 15:30.57 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Cu Number of irreducible atoms/shells = 1 Total number atoms/shells = 1 Dimensionality = 3 : Bulk Symmetry : Crystal family : Cubic Crystal class (Groth - 1921) : Cubic Hexakisoctahedral Space group (centrosymmetric) : F M 3 M Patterson group : F m -3 m Cartesian lattice vectors (Angstroms) : 0.000000 1.705000 1.705000 1.705000 0.000000 1.705000 1.705000 1.705000 0.000000 Primitive cell parameters : Full cell parameters : a = 2.4112 alpha = 60.0000 a = 3.4100 alpha = 90.0000 b = 2.4112 beta = 60.0000 b = 3.4100 beta = 90.0000 c = 2.4112 gamma = 60.0000 c = 3.4100 gamma = 90.0000 Initial volumes (Angstroms**3): Primitive cell = 9.912955 Full cell = 39.651821 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Cu c 0.000000 0.000000 0.000000 0.00000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 Strain 1 Strain 3 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Cu Core 29 63.55 0.000000 1.520 0.000 1.540 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 8.000000 Angstroms Taper potentials to zero over 8.0000 Angstroms using M-D-F General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Cu c Cu c Many-body 0.100 0.00 0.00 0.00 0.000 4.000 Cu c Cu c Baskes 3.54 0.940 0.00 0.000 8.000 5.15 2.55 12.0 1.00 0.500E-01 0.00 0.00 -------------------------------------------------------------------------------- Modified Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional/Order A B C n -------------------------------------------------------------------------------- Cu c Baskes 0 1.000 3.830 2.555 0 1 1.000 2.200 2.555 0 2 1.000 6.000 2.555 0 3 1.000 2.200 2.555 0 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Cu c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Baskes -------------------------------------------------------------------------------- Atom Ec A rho0 -------------------------------------------------------------------------------- Cu c 3.540000 0.940000 12.0000 MEAM type = exponential : 24 term MEAM order/coefficients = 4 1.0000 2.7200 3.0400 1.9500 -------------------------------------------------------------------------------- Modified Embedded Atom Model screening parameters -------------------------------------------------------------------------------- Atom 1 Atom 2 Atom 3 C_min C_max -------------------------------------------------------------------------------- Cu c Cu c Cu c 1.210000 2.800000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -4.24271743 eV Many-body potentials = 0.88958776 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -3.35312967 eV Non-primitive unit cell = -13.41251869 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -323.5258 kJ/(mole unit cells) Non-primitive unit cell = -1294.1030 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 1 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -3.353130 Gnorm: 6.994511 CPU: 0.011 Cycle: 1 Energy: -3.503098 Gnorm: 2.849277 CPU: 0.025 Cycle: 2 Energy: -3.539835 Gnorm: 0.177086 CPU: 0.031 Cycle: 3 Energy: -3.540000 Gnorm: 0.000468 CPU: 0.037 **** Optimisation achieved **** Final energy = -3.54000000 eV Final Gnorm = 0.00000000 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -3.54000000 eV Many-body potentials = -0.00000000 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -3.54000000 eV Non-primitive unit cell = -14.16000000 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -341.5559 kJ/(mole unit cells) Non-primitive unit cell = -1366.2235 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Cu c 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 0.000000 1.806658 1.806658 1.806658 0.000000 1.806658 1.806658 1.806658 0.000000 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 2.555000 Angstrom dE/de1(xx) 0.000000 eV/strain b 2.555000 Angstrom dE/de2(yy) 0.000000 eV/strain c 2.555000 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 60.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 60.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 60.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 11.793907 Angs**3 Density of cell = 8.947750 g/cm**3 Non-primitive lattice parameters : a = 3.613316 b = 3.613316 c = 3.613316 alpha= 90.000000 beta= 90.000000 gamma= 90.000000 Non-primitive cell volume = 47.175630 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Cu c 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Comparison of initial and final structures : -------------------------------------------------------------------------------- Parameter Initial value Final value Difference Units Percent -------------------------------------------------------------------------------- Volume 39.651821 47.175630 7.523809 Angs**3 18.97 a 3.410000 3.613316 0.203316 Angstroms 5.96 b 3.410000 3.613316 0.203316 Angstroms 5.96 c 3.410000 3.613316 0.203316 Angstroms 5.96 alpha 90.000000 90.000000 0.000000 Degrees 0.00 beta 90.000000 90.000000 0.000000 Degrees 0.00 gamma 90.000000 90.000000 0.000000 Degrees 0.00 1 x 0.000000 0.000000 0.000000 Fractional 0.00 1 y 0.000000 0.000000 0.000000 Fractional 0.00 1 z 0.000000 0.000000 0.000000 Fractional 0.00 -------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 176.1399 124.9094 124.9094 0.0000 -0.0000 0.0000 2 124.9094 176.1399 124.9094 0.0000 -0.0000 0.0000 3 124.9094 124.9094 176.1399 0.0000 -0.0000 0.0000 4 0.0000 0.0000 0.0000 81.7691 0.0000 0.0000 5 -0.0000 -0.0000 -0.0000 0.0000 81.7691 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 81.7691 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.013796 -0.005724 -0.005724 0.000000 0.000000 -0.000000 2 -0.005724 0.013796 -0.005724 -0.000000 0.000000 0.000000 3 -0.005724 -0.005724 0.013796 -0.000000 -0.000000 0.000000 4 0.000000 -0.000000 -0.000000 0.012230 -0.000000 -0.000000 5 0.000000 0.000000 -0.000000 -0.000000 0.012230 -0.000000 6 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.012230 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 141.98622 141.98622 141.98622 Shear Modulus (GPa) = 43.56648 59.30757 51.43703 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 2.20658 2.57453 2.39762 Velocity P-wave (km/s) = 4.72867 4.97051 4.85110 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00704294 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 72.48675 72.48675 72.48675 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.41491 0.41491 Poissons Ratio (y) = 0.41491 0.41491 Poissons Ratio (z) = 0.41491 0.41491 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.00000 0.00000 0.00000 y 0.00000 1.00000 0.00000 z 0.00000 0.00000 1.00000 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.00000 2 = 1.00000 3 = 1.00000 ------------------------------------------------------------------------------- Time to end of optimisation = 0.1212 seconds Peak dynamic memory used = 0.55 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0716 Calculation of real space energy using symmetry 0.0312 Calculation of many-body energy and derivatives 0.0112 Symmetry generation of equivalent positions 0.0024 -------------------------------------------------------------------------------- Total CPU time 0.1212 -------------------------------------------------------------------------------- Job Finished at 15:30.57 21st December 2016 ******************************************* gulp < ./example56.gin | tee ./example56.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conp - constant pressure calculation * ******************************************************************************** Job Started at 15:30.57 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = PbO Number of irreducible atoms/shells = 2 Total number atoms/shells = 2 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Pb c 0.0000 0.0000 0.0000 0.00000 1.000000 2 O c 0.8000 * 0.1000 * 0.0000 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Pb Core 82 207.20 0.000000 1.540 0.000 2.300 O Core 8 16.00 0.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Pb c ZBL 0.000 10.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 236.30391545 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 236.30391545 eV -------------------------------------------------------------------------------- Total lattice energy = 22799.7156 kJ/mol -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Pb c 0.000000 0.000000 0.000000 0.000000 2 O c -1061.741313 -132.717664 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 1061.741313 132.717664 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of gradients = 0.0038 seconds Peak dynamic memory used = 0.46 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Total CPU time 0.0038 -------------------------------------------------------------------------------- Job Finished at 15:30.57 21st December 2016 ******************************************* gulp < ./example5.gin | tee ./example5.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * phonon - calculate phonons for final geometry * * nofrequency - suppress frequency output after phonon calculation * ******************************************************************************** Job Started at 15:30.57 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.212000 0.000000 0.000000 0.000000 4.212000 0.000000 0.000000 0.000000 4.212000 Cell parameters (Angstroms/Degrees): a = 4.2120 alpha = 90.0000 b = 4.2120 beta = 90.0000 c = 4.2120 gamma = 90.0000 Initial cell volume = 74.724856 Angs**3 Shrinking factors = 4 4 4 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 0.500000 0.500000 2.00000 1.000000 3 Mg c 0.500000 0.000000 0.500000 2.00000 1.000000 4 Mg c 0.500000 0.500000 0.000000 2.00000 1.000000 5 O c 0.500000 0.500000 0.500000 0.86902 1.000000 6 O c 0.500000 0.000000 0.000000 0.86902 1.000000 7 O c 0.000000 0.500000 0.000000 0.86902 1.000000 8 O c 0.000000 0.000000 0.500000 0.86902 1.000000 9 O s 0.500000 0.500000 0.500000 -2.86902 1.000000 10 O s 0.500000 0.000000 0.000000 -2.86902 1.000000 11 O s 0.000000 0.500000 0.000000 -2.86902 1.000000 12 O s 0.000000 0.000000 0.500000 -2.86902 1.000000 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.000000 0.000000 0.000000 0.0161 2 0.017241 0.017241 0.017241 0.0161 3 0.034483 0.034483 0.034483 0.0161 4 0.051724 0.051724 0.051724 0.0161 5 0.068966 0.068966 0.068966 0.0161 6 0.086207 0.086207 0.086207 0.0161 7 0.103448 0.103448 0.103448 0.0161 8 0.120690 0.120690 0.120690 0.0161 9 0.137931 0.137931 0.137931 0.0161 10 0.155172 0.155172 0.155172 0.0161 11 0.172414 0.172414 0.172414 0.0161 12 0.189655 0.189655 0.189655 0.0161 13 0.206897 0.206897 0.206897 0.0161 14 0.224138 0.224138 0.224138 0.0161 15 0.241379 0.241379 0.241379 0.0161 16 0.258621 0.258621 0.258621 0.0161 17 0.275862 0.275862 0.275862 0.0161 18 0.293103 0.293103 0.293103 0.0161 19 0.310345 0.310345 0.310345 0.0161 20 0.327586 0.327586 0.327586 0.0161 21 0.344828 0.344828 0.344828 0.0161 22 0.362069 0.362069 0.362069 0.0161 23 0.379310 0.379310 0.379310 0.0161 24 0.396552 0.396552 0.396552 0.0161 25 0.413793 0.413793 0.413793 0.0161 26 0.431034 0.431034 0.431034 0.0161 27 0.448276 0.448276 0.448276 0.0161 28 0.465517 0.465517 0.465517 0.0161 29 0.482759 0.482759 0.482759 0.0161 30 0.500000 0.500000 0.500000 0.0161 31 0.125000 0.125000 0.125000 0.0161 32 0.125000 0.125000 0.375000 0.0161 33 0.125000 0.125000 0.625000 0.0161 34 0.125000 0.125000 0.875000 0.0161 35 0.125000 0.375000 0.125000 0.0161 36 0.125000 0.375000 0.375000 0.0161 37 0.125000 0.375000 0.625000 0.0161 38 0.125000 0.375000 0.875000 0.0161 39 0.125000 0.625000 0.125000 0.0161 40 0.125000 0.625000 0.375000 0.0161 41 0.125000 0.625000 0.625000 0.0161 42 0.125000 0.625000 0.875000 0.0161 43 0.125000 0.875000 0.125000 0.0161 44 0.125000 0.875000 0.375000 0.0161 45 0.125000 0.875000 0.625000 0.0161 46 0.125000 0.875000 0.875000 0.0161 47 0.375000 0.125000 0.125000 0.0161 48 0.375000 0.125000 0.375000 0.0161 49 0.375000 0.125000 0.625000 0.0161 50 0.375000 0.125000 0.875000 0.0161 51 0.375000 0.375000 0.125000 0.0161 52 0.375000 0.375000 0.375000 0.0161 53 0.375000 0.375000 0.625000 0.0161 54 0.375000 0.375000 0.875000 0.0161 55 0.375000 0.625000 0.125000 0.0161 56 0.375000 0.625000 0.375000 0.0161 57 0.375000 0.625000 0.625000 0.0161 58 0.375000 0.625000 0.875000 0.0161 59 0.375000 0.875000 0.125000 0.0161 60 0.375000 0.875000 0.375000 0.0161 61 0.375000 0.875000 0.625000 0.0161 62 0.375000 0.875000 0.875000 0.0161 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.130E+04 0.300 0.00 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 26.88207570 eV Monopole - monopole (real) = -57.34563089 eV Monopole - monopole (recip)= -133.83771537 eV Monopole - monopole (total)= -191.18334626 eV -------------------------------------------------------------------------------- Total lattice energy = -164.30127056 eV -------------------------------------------------------------------------------- Total lattice energy = -15852.5610 kJ/(mole unit cells) -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Mg x 1.9975 0.0000 -0.0000 y 0.0000 1.9975 -0.0000 z -0.0000 -0.0000 1.9975 ------------------------------------------------------------------------------- 2 Mg x 1.9975 0.0000 -0.0000 y 0.0000 1.9975 -0.0000 z -0.0000 -0.0000 1.9975 ------------------------------------------------------------------------------- 3 Mg x 1.9975 0.0000 -0.0000 y 0.0000 1.9975 -0.0000 z -0.0000 -0.0000 1.9975 ------------------------------------------------------------------------------- 4 Mg x 1.9975 0.0000 -0.0000 y 0.0000 1.9975 -0.0000 z -0.0000 -0.0000 1.9975 ------------------------------------------------------------------------------- 5 O x -1.9975 -0.0000 0.0000 y -0.0000 -1.9975 0.0000 z 0.0000 0.0000 -1.9975 ------------------------------------------------------------------------------- 6 O x -1.9975 -0.0000 0.0000 y -0.0000 -1.9975 0.0000 z 0.0000 0.0000 -1.9975 ------------------------------------------------------------------------------- 7 O x -1.9975 -0.0000 -0.0000 y -0.0000 -1.9975 0.0000 z -0.0000 0.0000 -1.9975 ------------------------------------------------------------------------------- 8 O x -1.9975 -0.0000 0.0000 y -0.0000 -1.9975 0.0000 z 0.0000 0.0000 -1.9975 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 372.0647 162.8690 162.8690 -0.0000 -0.0000 0.0000 2 162.8690 372.0647 162.8690 -0.0000 -0.0000 0.0000 3 162.8690 162.8690 372.0647 -0.0000 0.0000 0.0000 4 -0.0000 -0.0000 -0.0000 162.8714 0.0000 0.0000 5 -0.0000 -0.0000 0.0000 0.0000 162.8714 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 162.8714 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003664 -0.001116 -0.001116 -0.000000 0.000000 -0.000000 2 -0.001116 0.003664 -0.001116 0.000000 0.000000 -0.000000 3 -0.001116 -0.001116 0.003664 0.000000 -0.000000 -0.000000 4 -0.000000 0.000000 0.000000 0.006140 -0.000000 -0.000000 5 0.000000 0.000000 -0.000000 -0.000000 0.006140 -0.000000 6 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.006140 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 232.60090 232.60090 232.60090 Shear Modulus (GPa) = 133.19021 139.56197 136.37609 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.09683 6.24096 6.16932 Velocity P-wave (km/s) = 10.69940 10.80964 10.75466 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00429921 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 272.88857 272.88857 272.88857 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.30447 0.30447 Poissons Ratio (y) = 0.30447 0.30447 Poissons Ratio (z) = 0.30447 0.30447 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 y -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 9.00732 0.00000 -0.00000 y 0.00000 9.00732 -0.00000 z -0.00000 -0.00000 9.00732 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.19129 0.00000 -0.00000 y 0.00000 2.19129 -0.00000 z -0.00000 -0.00000 2.19129 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.00122 2 = 3.00122 3 = 3.00122 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.48030 2 = 1.48030 3 = 1.48030 ------------------------------------------------------------------------------- Phonon Calculation : K direction for n-a correction at gamma = 1.00000 1.00000 1.00000 Number of k points for this configuration = 62 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.629754 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 12.53637 | 0.000 25.07274 | 0.000 37.60911 | 0.000 50.14549 | 0.000 62.68186 | 0.000 75.21823 | 0.000 87.75460 |********** 0.010 100.29097 | 0.000 112.82734 | 0.000 125.36372 | 0.000 137.90009 | 0.000 150.43646 | 0.000 162.97283 | 0.000 175.50920 | 0.000 188.04557 |*********************************** 0.036 200.58195 | 0.000 213.11832 |*************** 0.016 225.65469 | 0.000 238.19106 | 0.000 250.72743 |********** 0.010 263.26380 |****************************** 0.031 275.80018 |*************** 0.016 288.33655 |********************************************* 0.047 300.87292 |****************************** 0.031 313.40929 |****************************** 0.031 325.94566 | 0.000 338.48203 |************************************************************ 0.062 351.01841 |*************** 0.016 363.55478 |**************************************** 0.042 376.09115 |************************************************************ 0.062 388.62752 |************************* 0.026 401.16389 |********************************************* 0.047 413.70026 |************************************************************ 0.062 426.23664 |************************************************************ 0.062 438.77301 |********************************************* 0.047 451.30938 |*************** 0.016 463.84575 |********************************************* 0.047 476.38212 |********************************************* 0.047 488.91849 |****************************** 0.031 501.45487 | 0.000 513.99124 |***** 0.005 526.52761 | 0.000 539.06398 |*************** 0.016 551.60035 |****************************** 0.031 564.13672 | 0.000 576.67310 |*************** 0.016 589.20947 |****************************** 0.031 601.74584 | 0.000 614.28221 | 0.000 626.81858 | 0.000 639.35495 | 0.000 651.89133 |********************************************* 0.047 664.42770 |*************** 0.016 676.96407 | 0.000 689.50044 | 0.000 702.03681 | 0.000 714.57318 | 0.000 727.10956 |******************** 0.021 739.64593 | 0.000 752.18230 |*************** 0.016 764.71867 | 0.000 777.25504 | 0.000 789.79141 |***** 0.005 -------------------------------------------------------------------------------- Phonon density of states written as example5.dens Phonon dispersion curves : -------------------------------------------------------------------------------- Section number = 1 -------------------------------------------------------------------------------- Frequency (cm-1) Phonon dispersion -------------------------------------------------------------------------------- 787.64 | * * * * * * * * * * * * * 754.82 | * * * * * * 722.00 | * * * * 689.18 | * * * * 656.37 | * * * * * * * * 623.55 | * * * * * * 590.73 | * * * * * * * * * * * * * * * * * * * * * * 557.91 | * * * * * * * 525.09 | * * * * 492.27 | * * * * * 459.46 | * * * * * * * * * * * * * * * * 426.64 | * * * * * * * * * * * * * * * * * 393.82 | * * * * * * * * * * * * * * * * * * * * * 361.00 | * * * * * * * * * * * * * * * * * 328.18 | * * * * * * * * * * * * * * * * * 295.36 | * * * * * * * * * * * * * * * * * * * * * 262.55 | * * * * * * * * * * * * * * * 229.73 | * * * * * * 196.91 | * * * * 164.09 | * * * * 131.27 | * * * * * 98.45 | * * * 65.64 | * * * * 32.82 | * * * 0.00 | * * -------------------------------------------------------------------------------- Phonon dispersion written as example5.disp Time to end of properties = 0.1379 seconds Peak dynamic memory used = 0.56 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0326 Calculation of real space energy and derivatives 0.0941 Calculation of phonons 0.1272 Calculation of scattering 0.0000 -------------------------------------------------------------------------------- Total CPU time 0.1380 -------------------------------------------------------------------------------- Job Finished at 15:30.57 21st December 2016 ******************************************* gulp < ./example6.gin | tee ./example6.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * defect - perform defect calculation after bulk run * * regi_before - output region 1 at start of defect calculation * ******************************************************************************** * Example of defect impurity calc : Li substituted into MgO * ******************************************************************************** Job Started at 15:30.57 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OMg Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 3 : Bulk Symmetry : Crystal family : Cubic Crystal class (Groth - 1921) : Cubic Hexakisoctahedral Space group (centrosymmetric) : F M 3 M Patterson group : F m -3 m Cartesian lattice vectors (Angstroms) : 0.000000 2.106000 2.106000 2.106000 0.000000 2.106000 2.106000 2.106000 0.000000 Primitive cell parameters : Full cell parameters : a = 2.9783 alpha = 60.0000 a = 4.2120 alpha = 90.0000 b = 2.9783 beta = 60.0000 b = 4.2120 beta = 90.0000 c = 2.9783 gamma = 60.0000 c = 4.2120 gamma = 90.0000 Initial volumes (Angstroms**3): Primitive cell = 18.681214 Full cell = 74.724856 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.500000 0.500000 0.500000 0.86902 1.000000 2 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 3 O s 0.500000 0.500000 0.500000 -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 Strain 1 Strain 3 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Li Core 3 6.94 1.000000 0.680 0.000 1.800 O Core 8 16.00 0.869020 0.730 0.000 1.360 Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 8.000 Li c O s Buckingham 816. 0.261 0.00 0.00 0.000 8.000 O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 10.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 7.01578450 eV Monopole - monopole (real) = -4.34238722 eV Monopole - monopole (recip)= -43.45344934 eV Monopole - monopole (total)= -47.79583656 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -40.78005207 eV Non-primitive unit cell = -163.12020827 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -3934.6516 kJ/(mole unit cells) Non-primitive unit cell = -15738.6066 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 1 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -40.780052 Gnorm: 3.180029 CPU: 0.006 ** Hessian calculated ** Cycle: 1 Energy: -40.798930 Gnorm: 0.023749 CPU: 0.007 **** Optimisation achieved **** Final energy = -40.79893139 eV Final Gnorm = 0.00000308 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 6.42580798 eV Monopole - monopole (real) = -4.29050142 eV Monopole - monopole (recip)= -42.93423795 eV Monopole - monopole (total)= -47.22473937 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -40.79893139 eV Non-primitive unit cell = -163.19572558 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -3936.4732 kJ/(mole unit cells) Non-primitive unit cell = -15745.8928 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 O c 0.500000 0.500000 0.500000 0.000000 2 Mg c 0.000000 0.000000 0.000000 0.000000 3 O s 0.500000 0.500000 0.500000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 0.000000 2.131468 2.131468 2.131468 0.000000 2.131468 2.131468 2.131468 0.000000 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 3.014351 Angstrom dE/de1(xx) 0.000003 eV/strain b 3.014351 Angstrom dE/de2(yy) 0.000000 eV/strain c 3.014351 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 60.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 60.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 60.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 19.367189 Angs**3 Density of cell = 3.456227 g/cm**3 Non-primitive lattice parameters : a = 4.262936 b = 4.262936 c = 4.262936 alpha= 90.000000 beta= 90.000000 gamma= 90.000000 Non-primitive cell volume = 77.468756 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 O c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 0.000000 0.000000 0.000000 3 O s 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 O x -2.0405 -0.0000 0.0000 y -0.0000 -2.0405 -0.0000 z 0.0000 -0.0000 -2.0405 ------------------------------------------------------------------------------- 2 Mg x 2.0405 0.0000 -0.0000 y 0.0000 2.0405 0.0000 z -0.0000 0.0000 2.0405 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 342.5547 180.2137 180.2137 -0.0000 0.0000 0.0000 2 180.2137 342.5547 180.2137 0.0000 0.0000 -0.0000 3 180.2137 180.2137 342.5547 0.0000 -0.0000 -0.0000 4 -0.0000 0.0000 0.0000 180.2137 -0.0000 0.0000 5 0.0000 0.0000 -0.0000 -0.0000 180.2137 -0.0000 6 0.0000 -0.0000 -0.0000 0.0000 -0.0000 180.2137 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.004581 -0.001579 -0.001579 0.000000 -0.000000 -0.000000 2 -0.001579 0.004581 -0.001579 -0.000000 -0.000000 0.000000 3 -0.001579 -0.001579 0.004581 -0.000000 0.000000 0.000000 4 0.000000 -0.000000 -0.000000 0.005549 0.000000 -0.000000 5 -0.000000 -0.000000 0.000000 0.000000 0.005549 0.000000 6 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.005549 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 234.32737 234.32737 234.32737 Shear Modulus (GPa) = 121.10527 140.59643 130.85085 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 5.91944 6.37802 6.15300 Velocity P-wave (km/s) = 10.70132 11.04706 10.87556 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00426753 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 218.30473 218.30473 218.30473 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.34473 0.34473 Poissons Ratio (y) = 0.34473 0.34473 Poissons Ratio (z) = 0.34473 0.34473 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 y -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 z -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 y -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 z -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 10.87129 0.00000 -0.00000 y 0.00000 10.87129 0.00000 z -0.00000 0.00000 10.87129 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.16136 -0.00000 -0.00000 y -0.00000 2.16136 0.00000 z -0.00000 0.00000 2.16136 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.29716 2 = 3.29716 3 = 3.29716 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.47016 2 = 1.47016 3 = 1.47016 ------------------------------------------------------------------------------- Time to end of optimisation = 0.0096 seconds ******************************************************************************** * Defect calculation for configuration 1 : * ******************************************************************************** Total number of defects = 1 Total charge on defect = -1.00 Defect centre is at atom Mg Region 1 radius = 4.0000 Number of ions = 41 Number of symmetry inequivalent region 1 ions = 6 Region 2 radius = 10.0000 Number of ions = 656 Number of symmetry inequivalent region 2a ions = 29 Region 2a mode = 4 : screened electrostatics due to region 1 neglect correction to region 1 forces from 2a region 2a displacements based on defects only Region 2a ions will only interact with defects in region 1 Impurities: -------------------------------------------------------------------------------- Specification type Symbol/Number x y z -------------------------------------------------------------------------------- Symbol/Symbol Li Mg -------------------------------------------------------------------------------- Region 1 (Absolute coordinates) : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Li c 0.0000 0.0000 0.0000 1.00000 1.00000 2 O c -2.1315 0.0000 0.0000 0.86902 1.00000 3 O c 0.0000 2.1315 0.0000 0.86902 1.00000 4 O c 0.0000 0.0000 2.1315 0.86902 1.00000 5 O c 0.0000 0.0000 -2.1315 0.86902 1.00000 6 O c 0.0000 -2.1315 0.0000 0.86902 1.00000 7 O c 2.1315 0.0000 0.0000 0.86902 1.00000 8 Mg c 2.1315 2.1315 0.0000 2.00000 1.00000 9 Mg c -2.1315 -2.1315 0.0000 2.00000 1.00000 10 Mg c 2.1315 0.0000 2.1315 2.00000 1.00000 11 Mg c 0.0000 -2.1315 2.1315 2.00000 1.00000 12 Mg c -2.1315 0.0000 -2.1315 2.00000 1.00000 13 Mg c 0.0000 2.1315 -2.1315 2.00000 1.00000 14 Mg c 0.0000 2.1315 2.1315 2.00000 1.00000 15 Mg c -2.1315 0.0000 2.1315 2.00000 1.00000 16 Mg c -2.1315 2.1315 0.0000 2.00000 1.00000 17 Mg c 0.0000 -2.1315 -2.1315 2.00000 1.00000 18 Mg c 2.1315 0.0000 -2.1315 2.00000 1.00000 19 Mg c 2.1315 -2.1315 0.0000 2.00000 1.00000 20 O c 2.1315 2.1315 2.1315 0.86902 1.00000 21 O c -2.1315 -2.1315 2.1315 0.86902 1.00000 22 O c -2.1315 2.1315 -2.1315 0.86902 1.00000 23 O c -2.1315 2.1315 2.1315 0.86902 1.00000 24 O c -2.1315 -2.1315 -2.1315 0.86902 1.00000 25 O c 2.1315 2.1315 -2.1315 0.86902 1.00000 26 O c 2.1315 -2.1315 2.1315 0.86902 1.00000 27 O c 2.1315 -2.1315 -2.1315 0.86902 1.00000 28 O s -2.1315 0.0000 0.0000 -2.86902 1.00000 29 O s 0.0000 2.1315 0.0000 -2.86902 1.00000 30 O s 0.0000 0.0000 2.1315 -2.86902 1.00000 31 O s 0.0000 0.0000 -2.1315 -2.86902 1.00000 32 O s 0.0000 -2.1315 0.0000 -2.86902 1.00000 33 O s 2.1315 0.0000 0.0000 -2.86902 1.00000 34 O s 2.1315 2.1315 2.1315 -2.86902 1.00000 35 O s -2.1315 -2.1315 2.1315 -2.86902 1.00000 36 O s -2.1315 2.1315 -2.1315 -2.86902 1.00000 37 O s -2.1315 2.1315 2.1315 -2.86902 1.00000 38 O s -2.1315 -2.1315 -2.1315 -2.86902 1.00000 39 O s 2.1315 2.1315 -2.1315 -2.86902 1.00000 40 O s 2.1315 -2.1315 2.1315 -2.86902 1.00000 41 O s 2.1315 -2.1315 -2.1315 -2.86902 1.00000 -------------------------------------------------------------------------------- Symmetry reduced region 1 (Relative to defect centre) : -------------------------------------------------------------------------------- No. Atomic x y z Radius Multiplicity Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Li c 0.0000 0.0000 0.0000 0.0000 1 Defect 2 O c -2.1315 * 0.0000 0.0000 0.0000 6 3 Mg c 2.1315 * 2.1315 0.0000 0.0000 12 4 O c 2.1315 * 2.1315 2.1315 0.0000 8 5 O s -2.1315 * 0.0000 0.0000 0.0000 6 6 O s 2.1315 * 2.1315 2.1315 0.0000 8 -------------------------------------------------------------------------------- Constraints on symmetry reduced coordinates : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Variable Variable -------------------------------------------------------------------------------- 1 3 x 3 y 1.00000 2 4 x 4 y 1.00000 3 4 x 4 z 1.00000 4 6 x 6 y 1.00000 5 6 x 6 z 1.00000 -------------------------------------------------------------------------------- Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 23.86459456 eV Region 1 - region 2a (unrelaxed) = -5.21854591 eV Region 1 - 2a (relaxed - correction) = -1.96402038 eV Region 1 (Total) = 16.68202827 eV Region 2a = 0.98154186 eV Region 2b = -0.63808627 eV -------------------------------------------------------------------------------- Total defect energy = 17.02548386 eV -------------------------------------------------------------------------------- Largest displacement in region 2 = 0.0167 Angstroms Number of variables = 5 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.0000000 Maximum parameter tolerance = 0.0000100 Maximum function tolerance = 0.0000100 Maximum gradient tolerance = 0.0010000 Symmetry adapted optimisation Symmetry to be used for second derivatives Newton-Raphson optimiser to be used BFGS hessian update to be used Start of defect optimisation : Cycle: 0 Defect Energy: 17.025484 Gnorm: 16.225731 CPU: 0.018 ** Hessian calculated ** Cycle: 1 Defect Energy: 14.895717 Gnorm: 0.720784 CPU: 0.022 Cycle: 2 Defect Energy: 14.895680 Gnorm: 0.508714 CPU: 0.024 Cycle: 3 Defect Energy: 14.896232 Gnorm: 0.356228 CPU: 0.025 Cycle: 4 Defect Energy: 14.896898 Gnorm: 0.249399 CPU: 0.026 Cycle: 5 Defect Energy: 14.897501 Gnorm: 0.174598 CPU: 0.027 Cycle: 6 Defect Energy: 14.897989 Gnorm: 0.122227 CPU: 0.028 Cycle: 7 Defect Energy: 14.898364 Gnorm: 0.085563 CPU: 0.029 Cycle: 8 Defect Energy: 14.898643 Gnorm: 0.059897 CPU: 0.030 Cycle: 9 Defect Energy: 14.898846 Gnorm: 0.041929 CPU: 0.031 Cycle: 10 Defect Energy: 14.898992 Gnorm: 0.029351 CPU: 0.032 ** Hessian calculated ** Cycle: 11 Defect Energy: 14.899096 Gnorm: 0.020545 CPU: 0.035 Cycle: 12 Defect Energy: 14.899169 Gnorm: 0.014382 CPU: 0.036 Cycle: 13 Defect Energy: 14.899222 Gnorm: 0.010067 CPU: 0.037 Cycle: 14 Defect Energy: 14.899258 Gnorm: 0.007047 CPU: 0.038 Cycle: 15 Defect Energy: 14.899284 Gnorm: 0.004933 CPU: 0.039 Cycle: 16 Defect Energy: 14.899302 Gnorm: 0.003453 CPU: 0.040 Cycle: 17 Defect Energy: 14.899315 Gnorm: 0.002417 CPU: 0.041 Cycle: 18 Defect Energy: 14.899324 Gnorm: 0.001692 CPU: 0.042 Cycle: 19 Defect Energy: 14.899330 Gnorm: 0.001184 CPU: 0.043 **** Optimisation achieved **** Final defect energy = 14.89933321 Final defect Gnorm = 0.00091788 Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 21.34370867 eV Region 1 - region 2a (unrelaxed) = -4.98892959 eV Region 1 - 2a (relaxed - correction) = -1.62995126 eV Region 1 (Total) = 14.72482783 eV Region 2a = 0.81259165 eV Region 2b = -0.63808627 eV -------------------------------------------------------------------------------- Total defect energy = 14.89933321 eV -------------------------------------------------------------------------------- Largest displacement in region 2 = 0.0167 Angstroms Final coordinates of region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Charge Label (Angs) (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Li c 0.000000 0.000000 0.000000 0.000000 1.000000 2 O c -2.174952 0.000000 0.000000 0.000000 0.869020 3 O c 0.000000 2.174952 0.000000 0.000000 0.869020 4 O c 0.000000 0.000000 2.174952 0.000000 0.869020 5 O c 0.000000 0.000000 -2.174952 0.000000 0.869020 6 O c 0.000000 -2.174952 0.000000 0.000000 0.869020 7 O c 2.174952 0.000000 0.000000 0.000000 0.869020 8 Mg c 2.086283 2.086283 0.000000 0.000000 2.000000 9 Mg c -2.086283 -2.086283 0.000000 0.000000 2.000000 10 Mg c 2.086283 0.000000 2.086283 0.000000 2.000000 11 Mg c 0.000000 -2.086283 2.086283 0.000000 2.000000 12 Mg c -2.086283 0.000000 -2.086283 0.000000 2.000000 13 Mg c 0.000000 2.086283 -2.086283 0.000000 2.000000 14 Mg c 0.000000 2.086283 2.086283 0.000000 2.000000 15 Mg c -2.086283 0.000000 2.086283 0.000000 2.000000 16 Mg c -2.086283 2.086283 0.000000 0.000000 2.000000 17 Mg c 0.000000 -2.086283 -2.086283 0.000000 2.000000 18 Mg c 2.086283 0.000000 -2.086283 0.000000 2.000000 19 Mg c 2.086283 -2.086283 0.000000 0.000000 2.000000 20 O c 2.146397 2.146397 2.146397 0.000000 0.869020 21 O c -2.146397 -2.146397 2.146397 0.000000 0.869020 22 O c -2.146397 2.146397 -2.146397 0.000000 0.869020 23 O c -2.146397 2.146397 2.146397 0.000000 0.869020 24 O c -2.146397 -2.146397 -2.146397 0.000000 0.869020 25 O c 2.146397 2.146397 -2.146397 0.000000 0.869020 26 O c 2.146397 -2.146397 2.146397 0.000000 0.869020 27 O c 2.146397 -2.146397 -2.146397 0.000000 0.869020 28 O s -2.192746 0.000000 0.000000 0.000000 -2.869020 29 O s 0.000000 2.192746 0.000000 0.000000 -2.869020 30 O s 0.000000 0.000000 2.192746 0.000000 -2.869020 31 O s 0.000000 0.000000 -2.192746 0.000000 -2.869020 32 O s 0.000000 -2.192746 0.000000 0.000000 -2.869020 33 O s 2.192746 0.000000 0.000000 0.000000 -2.869020 34 O s 2.147472 2.147472 2.147472 0.000000 -2.869020 35 O s -2.147472 -2.147472 2.147472 0.000000 -2.869020 36 O s -2.147472 2.147472 -2.147472 0.000000 -2.869020 37 O s -2.147472 2.147472 2.147472 0.000000 -2.869020 38 O s -2.147472 -2.147472 -2.147472 0.000000 -2.869020 39 O s 2.147472 2.147472 -2.147472 0.000000 -2.869020 40 O s 2.147472 -2.147472 2.147472 0.000000 -2.869020 41 O s 2.147472 -2.147472 -2.147472 0.000000 -2.869020 -------------------------------------------------------------------------------- Final coordinates of symmetry reduced region 1 (relative to defect centre): -------------------------------------------------------------------------------- No. Atomic x y z Charge Label (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Li c 0.000000 0.000000 0.000000 1.000000 2 O c -2.174952 0.000000 0.000000 0.869020 3 Mg c 2.086283 2.086283 0.000000 2.000000 4 O c 2.146397 2.146397 2.146397 0.869020 5 O s -2.192746 0.000000 0.000000 -2.869020 6 O s 2.147472 2.147472 2.147472 -2.869020 -------------------------------------------------------------------------------- Final derivatives for region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Li c 0.000000 0.000000 0.000000 0.000000 2 O c -0.000725 0.000000 0.000000 0.000000 3 Mg c 0.001475 0.000000 0.000000 0.000000 4 O c 0.001316 0.000000 0.000000 0.000000 5 O s 0.002031 0.000000 0.000000 0.000000 6 O s -0.003536 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.0452 seconds Peak dynamic memory used = 1.16 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy using symmetry 0.0034 Calculation for region 1 energy and derivatives (2-b) 0.0151 Calculation for region 2a energy 0.0169 Symmetry generation of equivalent positions 0.0017 -------------------------------------------------------------------------------- Total CPU time 0.0452 -------------------------------------------------------------------------------- Job Finished at 15:30.58 21st December 2016 ******************************************* gulp < ./example7a.gin | tee ./example7a.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * transition - transition state search by rfo method * * bulk_noopt - do not optimise during bulk calculation * * property - calculate properties for final geometry * * defect - perform defect calculation after bulk run * * regi_before - output region 1 at start of defect calculation * * nodsym - symmetry not to be used in defect calculation * * rfo - optimisation step to be determined by RFO method * ******************************************************************************** * Example of defect transition state calc : Magnesium vacancy migration * ******************************************************************************** Job Started at 15:30.58 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = O4Mg4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.212000 0.000000 0.000000 0.000000 4.212000 0.000000 0.000000 0.000000 4.212000 Cell parameters (Angstroms/Degrees): a = 4.2120 alpha = 90.0000 b = 4.2120 beta = 90.0000 c = 4.2120 gamma = 90.0000 Initial cell volume = 74.724856 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.500000 0.500000 0.500000 0.86902 1.000000 2 O c 0.500000 0.000000 0.000000 0.86902 1.000000 3 O c 0.000000 0.500000 0.000000 0.86902 1.000000 4 O c 0.000000 0.000000 0.500000 0.86902 1.000000 5 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 6 Mg c 0.000000 0.500000 0.500000 2.00000 1.000000 7 Mg c 0.500000 0.000000 0.500000 2.00000 1.000000 8 Mg c 0.500000 0.500000 0.000000 2.00000 1.000000 9 O s 0.500000 0.500000 0.500000 -2.86902 1.000000 10 O s 0.500000 0.000000 0.000000 -2.86902 1.000000 11 O s 0.000000 0.500000 0.000000 -2.86902 1.000000 12 O s 0.000000 0.000000 0.500000 -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 0.869020 0.730 0.000 1.360 Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 5.000 O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 5.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 28.18454413 eV Monopole - monopole (real) = -57.34563089 eV Monopole - monopole (recip)= -133.83771537 eV Monopole - monopole (total)= -191.18334626 eV -------------------------------------------------------------------------------- Total lattice energy = -162.99880213 eV -------------------------------------------------------------------------------- Total lattice energy = -15726.8927 kJ/(mole unit cells) -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 O x -2.0071 -0.0000 0.0000 y -0.0000 -2.0071 0.0000 z 0.0000 0.0000 -2.0071 ------------------------------------------------------------------------------- 2 O x -2.0071 -0.0000 0.0000 y -0.0000 -2.0071 0.0000 z 0.0000 0.0000 -2.0071 ------------------------------------------------------------------------------- 3 O x -2.0071 -0.0000 -0.0000 y -0.0000 -2.0071 0.0000 z 0.0000 0.0000 -2.0071 ------------------------------------------------------------------------------- 4 O x -2.0071 -0.0000 -0.0000 y -0.0000 -2.0071 -0.0000 z -0.0000 -0.0000 -2.0071 ------------------------------------------------------------------------------- 5 Mg x 2.0071 0.0000 -0.0000 y 0.0000 2.0071 -0.0000 z -0.0000 -0.0000 2.0071 ------------------------------------------------------------------------------- 6 Mg x 2.0071 0.0000 -0.0000 y 0.0000 2.0071 -0.0000 z -0.0000 -0.0000 2.0071 ------------------------------------------------------------------------------- 7 Mg x 2.0071 0.0000 -0.0000 y 0.0000 2.0071 -0.0000 z -0.0000 -0.0000 2.0071 ------------------------------------------------------------------------------- 8 Mg x 2.0071 0.0000 0.0000 y 0.0000 2.0071 0.0000 z 0.0000 0.0000 2.0071 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 401.5289 192.7222 192.7222 0.0000 -0.0000 -0.0000 2 192.7222 401.5289 192.7222 -0.0000 -0.0000 0.0000 3 192.7222 192.7222 401.5289 -0.0000 -0.0000 0.0000 4 0.0000 -0.0000 -0.0000 183.1294 -0.0000 -0.0000 5 -0.0000 -0.0000 -0.0000 -0.0000 183.1294 0.0000 6 -0.0000 0.0000 0.0000 -0.0000 0.0000 183.1294 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003616 -0.001173 -0.001173 -0.000000 0.000000 0.000000 2 -0.001173 0.003616 -0.001173 -0.000000 0.000000 -0.000000 3 -0.001173 -0.001173 0.003616 0.000000 0.000000 -0.000000 4 -0.000000 -0.000000 0.000000 0.005461 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.005461 -0.000000 6 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.005461 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 262.32443 262.32443 262.32443 Shear Modulus (GPa) = 140.69316 151.63897 146.16606 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.26621 6.50539 6.38692 Velocity P-wave (km/s) = 11.20556 11.38585 11.29607 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00381207 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 276.52509 276.52509 276.52509 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.32431 0.32431 Poissons Ratio (y) = 0.32431 0.32431 Poissons Ratio (z) = 0.32431 0.32431 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 y -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 y -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 9.35941 0.00000 -0.00000 y 0.00000 9.35941 -0.00000 z -0.00000 -0.00000 9.35941 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.19527 0.00000 -0.00000 y 0.00000 2.19527 -0.00000 z -0.00000 -0.00000 2.19527 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.05932 2 = 3.05932 3 = 3.05932 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.48165 2 = 1.48165 3 = 1.48165 ------------------------------------------------------------------------------- Time to end of properties = 0.0066 seconds ******************************************************************************** * Defect calculation for configuration 1 : * ******************************************************************************** Total number of defects = 3 Total charge on defect = -2.00 Defect centre is at 0.2500 0.2500 0.0000 Frac Region 1 radius = 4.0000 Number of ions = 53 Region 2 radius = 10.0000 Number of ions = 648 Region 2a mode = 4 : screened electrostatics due to region 1 neglect correction to region 1 forces from 2a region 2a displacements based on defects only Region 2a ions will only interact with defects in region 1 Vacancies: -------------------------------------------------------------------------------- Specification type Symbol/Number x y z -------------------------------------------------------------------------------- Fractional 0.000000 0.000000 0.000000 Fractional 0.500000 0.500000 0.000000 -------------------------------------------------------------------------------- Interstitials: -------------------------------------------------------------------------------- Specification type Symbol/Number x y z -------------------------------------------------------------------------------- Atom/Fractional Mg 0.200000 0.300000 0.000000 -------------------------------------------------------------------------------- Region 1 (Absolute coordinates) : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Mg c 0.8424 * 1.2636 * 0.0000 * 2.00000 1.00000 2 O c 2.1060 * 0.0000 * 0.0000 * 0.86902 1.00000 3 O c 0.0000 * 2.1060 * 0.0000 * 0.86902 1.00000 4 O c 2.1060 * 2.1060 * -2.1060 * 0.86902 1.00000 5 O c 2.1060 * 2.1060 * 2.1060 * 0.86902 1.00000 6 O c 0.0000 * 0.0000 * -2.1060 * 0.86902 1.00000 7 O c 0.0000 * 0.0000 * 2.1060 * 0.86902 1.00000 8 Mg c 0.0000 * 2.1060 * -2.1060 * 2.00000 1.00000 9 Mg c 0.0000 * 2.1060 * 2.1060 * 2.00000 1.00000 10 Mg c 2.1060 * 0.0000 * -2.1060 * 2.00000 1.00000 11 Mg c 2.1060 * 0.0000 * 2.1060 * 2.00000 1.00000 12 O c 2.1060 * 4.2120 * 0.0000 * 0.86902 1.00000 13 O c -2.1060 * 0.0000 * 0.0000 * 0.86902 1.00000 14 O c 0.0000 * -2.1060 * 0.0000 * 0.86902 1.00000 15 O c 4.2120 * 2.1060 * 0.0000 * 0.86902 1.00000 16 Mg c 0.0000 * 4.2120 * 0.0000 * 2.00000 1.00000 17 Mg c 4.2120 * 0.0000 * 0.0000 * 2.00000 1.00000 18 Mg c 2.1060 * -2.1060 * 0.0000 * 2.00000 1.00000 19 Mg c -2.1060 * 2.1060 * 0.0000 * 2.00000 1.00000 20 O c 2.1060 * -2.1060 * -2.1060 * 0.86902 1.00000 21 O c 2.1060 * -2.1060 * 2.1060 * 0.86902 1.00000 22 O c -2.1060 * 2.1060 * -2.1060 * 0.86902 1.00000 23 O c -2.1060 * 2.1060 * 2.1060 * 0.86902 1.00000 24 O c 0.0000 * 4.2120 * -2.1060 * 0.86902 1.00000 25 O c 0.0000 * 4.2120 * 2.1060 * 0.86902 1.00000 26 O c 4.2120 * 0.0000 * -2.1060 * 0.86902 1.00000 27 O c 4.2120 * 0.0000 * 2.1060 * 0.86902 1.00000 28 Mg c 0.0000 * -2.1060 * -2.1060 * 2.00000 1.00000 29 Mg c 0.0000 * -2.1060 * 2.1060 * 2.00000 1.00000 30 Mg c 4.2120 * 2.1060 * -2.1060 * 2.00000 1.00000 31 Mg c 4.2120 * 2.1060 * 2.1060 * 2.00000 1.00000 32 Mg c 2.1060 * 4.2120 * -2.1060 * 2.00000 1.00000 33 Mg c 2.1060 * 4.2120 * 2.1060 * 2.00000 1.00000 34 Mg c -2.1060 * 0.0000 * -2.1060 * 2.00000 1.00000 35 Mg c -2.1060 * 0.0000 * 2.1060 * 2.00000 1.00000 36 O s 2.1060 * 0.0000 * 0.0000 * -2.86902 1.00000 37 O s 0.0000 * 2.1060 * 0.0000 * -2.86902 1.00000 38 O s 2.1060 * 2.1060 * -2.1060 * -2.86902 1.00000 39 O s 2.1060 * 2.1060 * 2.1060 * -2.86902 1.00000 40 O s 0.0000 * 0.0000 * -2.1060 * -2.86902 1.00000 41 O s 0.0000 * 0.0000 * 2.1060 * -2.86902 1.00000 42 O s 2.1060 * 4.2120 * 0.0000 * -2.86902 1.00000 43 O s -2.1060 * 0.0000 * 0.0000 * -2.86902 1.00000 44 O s 0.0000 * -2.1060 * 0.0000 * -2.86902 1.00000 45 O s 4.2120 * 2.1060 * 0.0000 * -2.86902 1.00000 46 O s 2.1060 * -2.1060 * -2.1060 * -2.86902 1.00000 47 O s 2.1060 * -2.1060 * 2.1060 * -2.86902 1.00000 48 O s -2.1060 * 2.1060 * -2.1060 * -2.86902 1.00000 49 O s -2.1060 * 2.1060 * 2.1060 * -2.86902 1.00000 50 O s 0.0000 * 4.2120 * -2.1060 * -2.86902 1.00000 51 O s 0.0000 * 4.2120 * 2.1060 * -2.86902 1.00000 52 O s 4.2120 * 0.0000 * -2.1060 * -2.86902 1.00000 53 O s 4.2120 * 0.0000 * 2.1060 * -2.86902 1.00000 -------------------------------------------------------------------------------- Region 1 (Relative to defect centre) : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Mg c -0.2106 * 0.2106 * 0.0000 * 2.00000 1.00000 2 O c 1.0530 * -1.0530 * 0.0000 * 0.86902 1.00000 3 O c -1.0530 * 1.0530 * 0.0000 * 0.86902 1.00000 4 O c 1.0530 * 1.0530 * -2.1060 * 0.86902 1.00000 5 O c 1.0530 * 1.0530 * 2.1060 * 0.86902 1.00000 6 O c -1.0530 * -1.0530 * -2.1060 * 0.86902 1.00000 7 O c -1.0530 * -1.0530 * 2.1060 * 0.86902 1.00000 8 Mg c -1.0530 * 1.0530 * -2.1060 * 2.00000 1.00000 9 Mg c -1.0530 * 1.0530 * 2.1060 * 2.00000 1.00000 10 Mg c 1.0530 * -1.0530 * -2.1060 * 2.00000 1.00000 11 Mg c 1.0530 * -1.0530 * 2.1060 * 2.00000 1.00000 12 O c 1.0530 * 3.1590 * 0.0000 * 0.86902 1.00000 13 O c -3.1590 * -1.0530 * 0.0000 * 0.86902 1.00000 14 O c -1.0530 * -3.1590 * 0.0000 * 0.86902 1.00000 15 O c 3.1590 * 1.0530 * 0.0000 * 0.86902 1.00000 16 Mg c -1.0530 * 3.1590 * 0.0000 * 2.00000 1.00000 17 Mg c 3.1590 * -1.0530 * 0.0000 * 2.00000 1.00000 18 Mg c 1.0530 * -3.1590 * 0.0000 * 2.00000 1.00000 19 Mg c -3.1590 * 1.0530 * 0.0000 * 2.00000 1.00000 20 O c 1.0530 * -3.1590 * -2.1060 * 0.86902 1.00000 21 O c 1.0530 * -3.1590 * 2.1060 * 0.86902 1.00000 22 O c -3.1590 * 1.0530 * -2.1060 * 0.86902 1.00000 23 O c -3.1590 * 1.0530 * 2.1060 * 0.86902 1.00000 24 O c -1.0530 * 3.1590 * -2.1060 * 0.86902 1.00000 25 O c -1.0530 * 3.1590 * 2.1060 * 0.86902 1.00000 26 O c 3.1590 * -1.0530 * -2.1060 * 0.86902 1.00000 27 O c 3.1590 * -1.0530 * 2.1060 * 0.86902 1.00000 28 Mg c -1.0530 * -3.1590 * -2.1060 * 2.00000 1.00000 29 Mg c -1.0530 * -3.1590 * 2.1060 * 2.00000 1.00000 30 Mg c 3.1590 * 1.0530 * -2.1060 * 2.00000 1.00000 31 Mg c 3.1590 * 1.0530 * 2.1060 * 2.00000 1.00000 32 Mg c 1.0530 * 3.1590 * -2.1060 * 2.00000 1.00000 33 Mg c 1.0530 * 3.1590 * 2.1060 * 2.00000 1.00000 34 Mg c -3.1590 * -1.0530 * -2.1060 * 2.00000 1.00000 35 Mg c -3.1590 * -1.0530 * 2.1060 * 2.00000 1.00000 36 O s 1.0530 * -1.0530 * 0.0000 * -2.86902 1.00000 37 O s -1.0530 * 1.0530 * 0.0000 * -2.86902 1.00000 38 O s 1.0530 * 1.0530 * -2.1060 * -2.86902 1.00000 39 O s 1.0530 * 1.0530 * 2.1060 * -2.86902 1.00000 40 O s -1.0530 * -1.0530 * -2.1060 * -2.86902 1.00000 41 O s -1.0530 * -1.0530 * 2.1060 * -2.86902 1.00000 42 O s 1.0530 * 3.1590 * 0.0000 * -2.86902 1.00000 43 O s -3.1590 * -1.0530 * 0.0000 * -2.86902 1.00000 44 O s -1.0530 * -3.1590 * 0.0000 * -2.86902 1.00000 45 O s 3.1590 * 1.0530 * 0.0000 * -2.86902 1.00000 46 O s 1.0530 * -3.1590 * -2.1060 * -2.86902 1.00000 47 O s 1.0530 * -3.1590 * 2.1060 * -2.86902 1.00000 48 O s -3.1590 * 1.0530 * -2.1060 * -2.86902 1.00000 49 O s -3.1590 * 1.0530 * 2.1060 * -2.86902 1.00000 50 O s -1.0530 * 3.1590 * -2.1060 * -2.86902 1.00000 51 O s -1.0530 * 3.1590 * 2.1060 * -2.86902 1.00000 52 O s 3.1590 * -1.0530 * -2.1060 * -2.86902 1.00000 53 O s 3.1590 * -1.0530 * 2.1060 * -2.86902 1.00000 -------------------------------------------------------------------------------- Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 49.01703588 eV Region 1 - region 2a (unrelaxed) = 0.61256255 eV Region 1 - 2a (relaxed - correction) = -7.17572847 eV Region 1 (Total) = 42.45386995 eV Region 2a = 3.58724709 eV Region 2b = -2.53878863 eV -------------------------------------------------------------------------------- Total defect energy = 43.50232842 eV -------------------------------------------------------------------------------- Largest displacement in region 2 = 0.0517 Angstroms Number of variables = 159 Maximum number of calculations = 1000 Maximum Hessian update interval = 1 Maximum step size = 1.0000000 Maximum parameter tolerance = 0.0000100 Maximum function tolerance = 0.0000100 Maximum gradient tolerance = 0.0010000 Symmetry not applied to optimisation RFO method to be used Transition state search of order 1 Start of defect optimisation : Cycle: 0 Defect Energy: 43.502328 Gnorm: 0.488892 CPU: 0.063 ** Hessian has wrong structure ** Imaginary eigenvectors = 2 Cycle: 1 Defect Energy: 35.955049 Gnorm: 0.238118 CPU: 0.230 ** Hessian has wrong structure ** Imaginary eigenvectors = 2 Cycle: 2 Defect Energy: 31.062266 Gnorm: 0.158269 CPU: 0.440 ** Hessian has required structure Cycle: 3 Defect Energy: 29.260230 Gnorm: 0.115008 CPU: 0.489 ** Hessian has required structure Cycle: 4 Defect Energy: 28.150040 Gnorm: 0.082865 CPU: 0.538 ** Hessian has required structure Cycle: 5 Defect Energy: 27.495947 Gnorm: 0.059237 CPU: 0.586 ** Hessian has required structure Cycle: 6 Defect Energy: 27.137082 Gnorm: 0.042069 CPU: 0.633 ** Hessian has required structure Cycle: 7 Defect Energy: 26.948597 Gnorm: 0.029723 CPU: 0.681 ** Hessian has required structure Cycle: 8 Defect Energy: 26.860002 Gnorm: 0.020930 CPU: 0.728 ** Hessian has required structure Cycle: 9 Defect Energy: 26.821259 Gnorm: 0.014706 CPU: 0.776 ** Hessian has required structure Cycle: 10 Defect Energy: 26.806677 Gnorm: 0.010320 CPU: 0.823 ** Hessian has required structure Cycle: 11 Defect Energy: 26.803025 Gnorm: 0.007236 CPU: 0.871 ** Hessian has required structure Cycle: 12 Defect Energy: 26.803994 Gnorm: 0.005071 CPU: 0.918 ** Hessian has required structure Cycle: 13 Defect Energy: 26.806265 Gnorm: 0.003553 CPU: 0.966 ** Hessian has required structure Cycle: 14 Defect Energy: 26.808707 Gnorm: 0.002488 CPU: 1.013 ** Hessian has required structure Cycle: 15 Defect Energy: 26.810840 Gnorm: 0.001742 CPU: 1.061 ** Hessian has required structure Cycle: 16 Defect Energy: 26.812543 Gnorm: 0.001220 CPU: 1.109 ** Hessian has required structure Cycle: 17 Defect Energy: 26.813838 Gnorm: 0.000854 CPU: 1.156 ** Hessian has required structure Cycle: 18 Defect Energy: 26.814795 Gnorm: 0.000598 CPU: 1.204 ** Hessian has required structure Cycle: 19 Defect Energy: 26.815490 Gnorm: 0.000419 CPU: 1.251 ** Hessian has required structure Cycle: 20 Defect Energy: 26.815988 Gnorm: 0.000293 CPU: 1.299 ** Hessian has required structure Cycle: 21 Defect Energy: 26.816344 Gnorm: 0.000205 CPU: 1.346 ** Hessian has required structure Cycle: 22 Defect Energy: 26.816595 Gnorm: 0.000144 CPU: 1.395 ** Hessian has required structure Cycle: 23 Defect Energy: 26.816772 Gnorm: 0.000101 CPU: 1.442 ** Hessian has required structure Cycle: 24 Defect Energy: 26.816897 Gnorm: 0.000070 CPU: 1.489 ** Hessian has required structure Cycle: 25 Defect Energy: 26.816985 Gnorm: 0.000049 CPU: 1.538 ** Hessian has required structure Cycle: 26 Defect Energy: 26.817047 Gnorm: 0.000034 CPU: 1.585 ** Hessian has required structure Cycle: 27 Defect Energy: 26.817090 Gnorm: 0.000024 CPU: 1.633 ** Hessian has required structure Cycle: 28 Defect Energy: 26.817120 Gnorm: 0.000017 CPU: 1.680 ** Hessian has required structure Cycle: 29 Defect Energy: 26.817142 Gnorm: 0.000012 CPU: 1.728 ** Hessian has required structure Cycle: 30 Defect Energy: 26.817157 Gnorm: 0.000008 CPU: 1.775 ** Hessian has required structure Cycle: 31 Defect Energy: 26.817167 Gnorm: 0.000006 CPU: 1.822 ** Hessian has required structure **** Optimisation achieved **** Final defect energy = 26.81717424 Final defect Gnorm = 0.00000406 Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 29.36233318 eV Region 1 - region 2a (unrelaxed) = 2.66837207 eV Region 1 - 2a (relaxed - correction) = -5.35174978 eV Region 1 (Total) = 26.67895546 eV Region 2a = 2.67553323 eV Region 2b = -2.53731445 eV -------------------------------------------------------------------------------- Total defect energy = 26.81717424 eV -------------------------------------------------------------------------------- Largest displacement in region 2 = 0.0515 Angstroms Final coordinates of region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Charge Label (Angs) (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Mg c 1.052998 1.053002 -0.000029 0.000000 2.000000 2 O c 2.304048 -0.198048 0.000004 0.000000 0.869020 3 O c -0.198052 2.304052 0.000000 0.000000 0.869020 4 O c 2.051240 2.051238 -2.134194 0.000000 0.869020 5 O c 2.051240 2.051242 2.134197 0.000000 0.869020 6 O c 0.054762 0.054760 -2.134194 0.000000 0.869020 7 O c 0.054758 0.054760 2.134197 0.000000 0.869020 8 Mg c -0.027996 2.133996 -2.152302 0.000000 2.000000 9 Mg c -0.027992 2.133992 2.152296 0.000000 2.000000 10 Mg c 2.133997 -0.027997 -2.152309 0.000000 2.000000 11 Mg c 2.133990 -0.027990 2.152302 0.000000 2.000000 12 O c 2.104228 4.341053 -0.000000 0.000000 0.869020 13 O c -2.235053 0.001772 -0.000000 0.000000 0.869020 14 O c 0.001773 -2.235053 0.000000 0.000000 0.869020 15 O c 4.341053 2.104227 0.000000 0.000000 0.869020 16 Mg c 0.037665 4.214226 0.000001 0.000000 2.000000 17 Mg c 4.214225 0.037665 0.000003 0.000000 2.000000 18 Mg c 2.068335 -2.108225 0.000003 0.000000 2.000000 19 Mg c -2.108226 2.068335 0.000001 0.000000 2.000000 20 O c 2.127731 -2.138338 -2.154079 0.000000 0.869020 21 O c 2.127730 -2.138339 2.154079 0.000000 0.869020 22 O c -2.138339 2.127730 -2.154079 0.000000 0.869020 23 O c -2.138339 2.127731 2.154077 0.000000 0.869020 24 O c -0.021730 4.244339 -2.154079 0.000000 0.869020 25 O c -0.021731 4.244339 2.154077 0.000000 0.869020 26 O c 4.244338 -0.021731 -2.154079 0.000000 0.869020 27 O c 4.244339 -0.021730 2.154079 0.000000 0.869020 28 Mg c 0.009947 -2.017460 -1.996574 0.000000 2.000000 29 Mg c 0.009946 -2.017458 1.996575 0.000000 2.000000 30 Mg c 4.123460 2.096053 -1.996574 0.000000 2.000000 31 Mg c 4.123458 2.096054 1.996575 0.000000 2.000000 32 Mg c 2.096054 4.123460 -1.996574 0.000000 2.000000 33 Mg c 2.096053 4.123458 1.996576 0.000000 2.000000 34 Mg c -2.017460 0.009946 -1.996574 0.000000 2.000000 35 Mg c -2.017458 0.009947 1.996576 0.000000 2.000000 36 O s 2.286999 -0.180999 0.000003 0.000000 -2.869020 37 O s -0.181002 2.287002 0.000000 0.000000 -2.869020 38 O s 2.050725 2.050722 -2.155221 0.000000 -2.869020 39 O s 2.050726 2.050728 2.155226 0.000000 -2.869020 40 O s 0.055278 0.055275 -2.155221 0.000000 -2.869020 41 O s 0.055272 0.055274 2.155226 0.000000 -2.869020 42 O s 2.100415 4.371618 -0.000001 0.000000 -2.869020 43 O s -2.265618 0.005585 -0.000001 0.000000 -2.869020 44 O s 0.005586 -2.265618 -0.000000 0.000000 -2.869020 45 O s 4.371618 2.100414 -0.000000 0.000000 -2.869020 46 O s 2.130584 -2.139222 -2.159534 0.000000 -2.869020 47 O s 2.130583 -2.139224 2.159534 0.000000 -2.869020 48 O s -2.139223 2.130583 -2.159534 0.000000 -2.869020 49 O s -2.139224 2.130583 2.159532 0.000000 -2.869020 50 O s -0.024583 4.245223 -2.159534 0.000000 -2.869020 51 O s -0.024583 4.245224 2.159532 0.000000 -2.869020 52 O s 4.245222 -0.024584 -2.159534 0.000000 -2.869020 53 O s 4.245224 -0.024583 2.159534 0.000000 -2.869020 -------------------------------------------------------------------------------- Final coordinates of region 1 relative to defect centre : -------------------------------------------------------------------------------- No. Atomic x y z Charge Label (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Mg c -0.000002 0.000002 -0.000029 2.000000 2 O c 1.251048 -1.251048 0.000004 0.869020 3 O c -1.251052 1.251052 0.000000 0.869020 4 O c 0.998240 0.998238 -2.134194 0.869020 5 O c 0.998240 0.998242 2.134197 0.869020 6 O c -0.998238 -0.998240 -2.134194 0.869020 7 O c -0.998242 -0.998240 2.134197 0.869020 8 Mg c -1.080996 1.080996 -2.152302 2.000000 9 Mg c -1.080992 1.080992 2.152296 2.000000 10 Mg c 1.080997 -1.080997 -2.152309 2.000000 11 Mg c 1.080990 -1.080990 2.152302 2.000000 12 O c 1.051228 3.288053 -0.000000 0.869020 13 O c -3.288053 -1.051228 -0.000000 0.869020 14 O c -1.051227 -3.288053 0.000000 0.869020 15 O c 3.288053 1.051227 0.000000 0.869020 16 Mg c -1.015335 3.161226 0.000001 2.000000 17 Mg c 3.161225 -1.015335 0.000003 2.000000 18 Mg c 1.015335 -3.161225 0.000003 2.000000 19 Mg c -3.161226 1.015335 0.000001 2.000000 20 O c 1.074731 -3.191338 -2.154079 0.869020 21 O c 1.074730 -3.191339 2.154079 0.869020 22 O c -3.191339 1.074730 -2.154079 0.869020 23 O c -3.191339 1.074731 2.154077 0.869020 24 O c -1.074730 3.191339 -2.154079 0.869020 25 O c -1.074731 3.191339 2.154077 0.869020 26 O c 3.191338 -1.074731 -2.154079 0.869020 27 O c 3.191339 -1.074730 2.154079 0.869020 28 Mg c -1.043053 -3.070460 -1.996574 2.000000 29 Mg c -1.043054 -3.070458 1.996575 2.000000 30 Mg c 3.070460 1.043053 -1.996574 2.000000 31 Mg c 3.070458 1.043054 1.996575 2.000000 32 Mg c 1.043054 3.070460 -1.996574 2.000000 33 Mg c 1.043053 3.070458 1.996576 2.000000 34 Mg c -3.070460 -1.043054 -1.996574 2.000000 35 Mg c -3.070458 -1.043053 1.996576 2.000000 36 O s 1.233999 -1.233999 0.000003 -2.869020 37 O s -1.234002 1.234002 0.000000 -2.869020 38 O s 0.997725 0.997722 -2.155221 -2.869020 39 O s 0.997726 0.997728 2.155226 -2.869020 40 O s -0.997722 -0.997725 -2.155221 -2.869020 41 O s -0.997728 -0.997726 2.155226 -2.869020 42 O s 1.047415 3.318618 -0.000001 -2.869020 43 O s -3.318618 -1.047415 -0.000001 -2.869020 44 O s -1.047414 -3.318618 -0.000000 -2.869020 45 O s 3.318618 1.047414 -0.000000 -2.869020 46 O s 1.077584 -3.192222 -2.159534 -2.869020 47 O s 1.077583 -3.192224 2.159534 -2.869020 48 O s -3.192223 1.077583 -2.159534 -2.869020 49 O s -3.192224 1.077583 2.159532 -2.869020 50 O s -1.077583 3.192223 -2.159534 -2.869020 51 O s -1.077583 3.192224 2.159532 -2.869020 52 O s 3.192222 -1.077584 -2.159534 -2.869020 53 O s 3.192224 -1.077583 2.159534 -2.869020 -------------------------------------------------------------------------------- Final derivatives for region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c -0.000057 0.000057 -0.000120 0.000000 2 O c -0.000011 0.000011 0.000019 0.000000 3 O c -0.000015 0.000015 -0.000097 0.000000 4 O c 0.000008 0.000001 -0.000034 0.000000 5 O c -0.000018 -0.000002 0.000017 0.000000 6 O c -0.000001 -0.000008 -0.000034 0.000000 7 O c 0.000002 0.000018 0.000017 0.000000 8 Mg c 0.000035 -0.000035 0.000097 0.000000 9 Mg c -0.000020 0.000020 -0.000061 0.000000 10 Mg c -0.000016 0.000016 -0.000031 0.000000 11 Mg c 0.000028 -0.000028 0.000050 0.000000 12 O c -0.000004 0.000029 0.000007 0.000000 13 O c -0.000029 0.000004 0.000007 0.000000 14 O c 0.000002 -0.000032 0.000007 0.000000 15 O c 0.000032 -0.000002 0.000007 0.000000 16 Mg c -0.000050 0.000027 -0.000027 0.000000 17 Mg c 0.000049 -0.000050 -0.000006 0.000000 18 Mg c 0.000050 -0.000049 -0.000006 0.000000 19 Mg c -0.000027 0.000050 -0.000027 0.000000 20 O c 0.000006 -0.000006 -0.000000 0.000000 21 O c 0.000003 -0.000004 0.000006 0.000000 22 O c -0.000013 0.000003 -0.000003 0.000000 23 O c 0.000003 0.000004 -0.000006 0.000000 24 O c -0.000003 0.000013 -0.000003 0.000000 25 O c -0.000004 -0.000003 -0.000006 0.000000 26 O c 0.000006 -0.000006 -0.000000 0.000000 27 O c 0.000004 -0.000003 0.000006 0.000000 28 Mg c -0.000003 -0.000052 -0.000072 0.000000 29 Mg c -0.000003 -0.000064 0.000061 0.000000 30 Mg c 0.000052 0.000003 -0.000072 0.000000 31 Mg c 0.000064 0.000003 0.000061 0.000000 32 Mg c -0.000008 0.000050 -0.000068 0.000000 33 Mg c -0.000001 0.000068 0.000057 0.000000 34 Mg c -0.000050 0.000008 -0.000068 0.000000 35 Mg c -0.000068 0.000001 0.000057 0.000000 36 O s -0.000086 0.000086 0.000027 0.000000 37 O s 0.000069 -0.000069 0.000156 0.000000 38 O s 0.000066 0.000017 0.000131 0.000000 39 O s 0.000010 0.000010 -0.000134 0.000000 40 O s -0.000017 -0.000066 0.000131 0.000000 41 O s -0.000010 -0.000010 -0.000134 0.000000 42 O s 0.000023 -0.000161 0.000011 0.000000 43 O s 0.000161 -0.000023 0.000011 0.000000 44 O s 0.000001 0.000171 0.000009 0.000000 45 O s -0.000171 -0.000001 0.000009 0.000000 46 O s -0.000029 0.000040 0.000050 0.000000 47 O s -0.000032 0.000044 -0.000038 0.000000 48 O s 0.000022 -0.000031 0.000039 0.000000 49 O s 0.000050 -0.000033 -0.000033 0.000000 50 O s 0.000031 -0.000022 0.000039 0.000000 51 O s 0.000033 -0.000050 -0.000033 0.000000 52 O s -0.000040 0.000029 0.000050 0.000000 53 O s -0.000044 0.000032 -0.000038 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 1.8703 seconds Peak dynamic memory used = 1.28 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0002 Calculation of real space energy and derivatives 0.0011 Calculation for region 1 energy and derivatives (2-b) 0.6358 Calculation for region 2a energy 1.1221 Calculation for region 2b energy 0.0032 -------------------------------------------------------------------------------- Total CPU time 1.8713 -------------------------------------------------------------------------------- Job Finished at 15:30.59 21st December 2016 ******************************************* gulp < ./example7b.gin | tee ./example7b.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * bulk_noopt - do not optimise during bulk calculation * * property - calculate properties for final geometry * * defect - perform defect calculation after bulk run * * regi_before - output region 1 at start of defect calculation * ******************************************************************************** * Example of defect transition state calc : Magnesium vacancy migration * ******************************************************************************** Job Started at 15:31.00 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = O4Mg4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.212000 0.000000 0.000000 0.000000 4.212000 0.000000 0.000000 0.000000 4.212000 Cell parameters (Angstroms/Degrees): a = 4.2120 alpha = 90.0000 b = 4.2120 beta = 90.0000 c = 4.2120 gamma = 90.0000 Initial cell volume = 74.724856 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.500000 0.500000 0.500000 0.86902 1.000000 2 O c 0.500000 0.000000 0.000000 0.86902 1.000000 3 O c 0.000000 0.500000 0.000000 0.86902 1.000000 4 O c 0.000000 0.000000 0.500000 0.86902 1.000000 5 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 6 Mg c 0.000000 0.500000 0.500000 2.00000 1.000000 7 Mg c 0.500000 0.000000 0.500000 2.00000 1.000000 8 Mg c 0.500000 0.500000 0.000000 2.00000 1.000000 9 O s 0.500000 0.500000 0.500000 -2.86902 1.000000 10 O s 0.500000 0.000000 0.000000 -2.86902 1.000000 11 O s 0.000000 0.500000 0.000000 -2.86902 1.000000 12 O s 0.000000 0.000000 0.500000 -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 0.869020 0.730 0.000 1.360 Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 5.000 O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 5.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 28.18454413 eV Monopole - monopole (real) = -57.34563089 eV Monopole - monopole (recip)= -133.83771537 eV Monopole - monopole (total)= -191.18334626 eV -------------------------------------------------------------------------------- Total lattice energy = -162.99880213 eV -------------------------------------------------------------------------------- Total lattice energy = -15726.8927 kJ/(mole unit cells) -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 O x -2.0071 -0.0000 0.0000 y -0.0000 -2.0071 0.0000 z 0.0000 0.0000 -2.0071 ------------------------------------------------------------------------------- 2 O x -2.0071 -0.0000 0.0000 y -0.0000 -2.0071 0.0000 z 0.0000 0.0000 -2.0071 ------------------------------------------------------------------------------- 3 O x -2.0071 -0.0000 -0.0000 y -0.0000 -2.0071 0.0000 z 0.0000 0.0000 -2.0071 ------------------------------------------------------------------------------- 4 O x -2.0071 -0.0000 -0.0000 y -0.0000 -2.0071 -0.0000 z -0.0000 -0.0000 -2.0071 ------------------------------------------------------------------------------- 5 Mg x 2.0071 0.0000 -0.0000 y 0.0000 2.0071 -0.0000 z -0.0000 -0.0000 2.0071 ------------------------------------------------------------------------------- 6 Mg x 2.0071 0.0000 -0.0000 y 0.0000 2.0071 -0.0000 z -0.0000 -0.0000 2.0071 ------------------------------------------------------------------------------- 7 Mg x 2.0071 0.0000 -0.0000 y 0.0000 2.0071 -0.0000 z -0.0000 -0.0000 2.0071 ------------------------------------------------------------------------------- 8 Mg x 2.0071 0.0000 0.0000 y 0.0000 2.0071 0.0000 z 0.0000 0.0000 2.0071 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 401.5289 192.7222 192.7222 0.0000 -0.0000 -0.0000 2 192.7222 401.5289 192.7222 -0.0000 -0.0000 0.0000 3 192.7222 192.7222 401.5289 -0.0000 -0.0000 0.0000 4 0.0000 -0.0000 -0.0000 183.1294 -0.0000 -0.0000 5 -0.0000 -0.0000 -0.0000 -0.0000 183.1294 0.0000 6 -0.0000 0.0000 0.0000 -0.0000 0.0000 183.1294 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003616 -0.001173 -0.001173 -0.000000 0.000000 0.000000 2 -0.001173 0.003616 -0.001173 -0.000000 0.000000 -0.000000 3 -0.001173 -0.001173 0.003616 0.000000 0.000000 -0.000000 4 -0.000000 -0.000000 0.000000 0.005461 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.005461 -0.000000 6 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.005461 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 262.32443 262.32443 262.32443 Shear Modulus (GPa) = 140.69316 151.63897 146.16606 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.26621 6.50539 6.38692 Velocity P-wave (km/s) = 11.20556 11.38585 11.29607 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00381207 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 276.52509 276.52509 276.52509 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.32431 0.32431 Poissons Ratio (y) = 0.32431 0.32431 Poissons Ratio (z) = 0.32431 0.32431 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 y -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 y -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 z -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 9.35941 0.00000 -0.00000 y 0.00000 9.35941 -0.00000 z -0.00000 -0.00000 9.35941 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.19527 0.00000 -0.00000 y 0.00000 2.19527 -0.00000 z -0.00000 -0.00000 2.19527 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.05932 2 = 3.05932 3 = 3.05932 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.48165 2 = 1.48165 3 = 1.48165 ------------------------------------------------------------------------------- Time to end of properties = 0.0064 seconds ******************************************************************************** * Defect calculation for configuration 1 : * ******************************************************************************** Total number of defects = 3 Total charge on defect = -2.00 Defect centre is at 0.2500 0.2500 0.0000 Frac Region 1 radius = 4.0000 Number of ions = 53 Number of symmetry inequivalent region 1 ions = 21 Region 2 radius = 10.0000 Number of ions = 648 Number of symmetry inequivalent region 2a ions = 205 Region 2a mode = 4 : screened electrostatics due to region 1 neglect correction to region 1 forces from 2a region 2a displacements based on defects only Region 2a ions will only interact with defects in region 1 Vacancies: -------------------------------------------------------------------------------- Specification type Symbol/Number x y z -------------------------------------------------------------------------------- Fractional 0.000000 0.000000 0.000000 Fractional 0.500000 0.500000 0.000000 -------------------------------------------------------------------------------- Interstitials: -------------------------------------------------------------------------------- Specification type Symbol/Number x y z -------------------------------------------------------------------------------- Atom/Fractional Mg 0.200000 0.300000 0.000000 -------------------------------------------------------------------------------- Region 1 (Absolute coordinates) : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Mg c 0.8424 1.2636 0.0000 2.00000 1.00000 2 O c 2.1060 0.0000 0.0000 0.86902 1.00000 3 O c 0.0000 2.1060 0.0000 0.86902 1.00000 4 O c 2.1060 2.1060 -2.1060 0.86902 1.00000 5 O c 2.1060 2.1060 2.1060 0.86902 1.00000 6 O c 0.0000 0.0000 -2.1060 0.86902 1.00000 7 O c 0.0000 0.0000 2.1060 0.86902 1.00000 8 Mg c 0.0000 2.1060 -2.1060 2.00000 1.00000 9 Mg c 0.0000 2.1060 2.1060 2.00000 1.00000 10 Mg c 2.1060 0.0000 -2.1060 2.00000 1.00000 11 Mg c 2.1060 0.0000 2.1060 2.00000 1.00000 12 O c 2.1060 4.2120 0.0000 0.86902 1.00000 13 O c -2.1060 0.0000 0.0000 0.86902 1.00000 14 O c 0.0000 -2.1060 0.0000 0.86902 1.00000 15 O c 4.2120 2.1060 0.0000 0.86902 1.00000 16 Mg c 0.0000 4.2120 0.0000 2.00000 1.00000 17 Mg c -2.1060 2.1060 0.0000 2.00000 1.00000 18 Mg c 4.2120 0.0000 0.0000 2.00000 1.00000 19 Mg c 2.1060 -2.1060 0.0000 2.00000 1.00000 20 O c 2.1060 -2.1060 -2.1060 0.86902 1.00000 21 O c 2.1060 -2.1060 2.1060 0.86902 1.00000 22 O c 4.2120 0.0000 -2.1060 0.86902 1.00000 23 O c 4.2120 0.0000 2.1060 0.86902 1.00000 24 O c -2.1060 2.1060 -2.1060 0.86902 1.00000 25 O c -2.1060 2.1060 2.1060 0.86902 1.00000 26 O c 0.0000 4.2120 -2.1060 0.86902 1.00000 27 O c 0.0000 4.2120 2.1060 0.86902 1.00000 28 Mg c 0.0000 -2.1060 -2.1060 2.00000 1.00000 29 Mg c 0.0000 -2.1060 2.1060 2.00000 1.00000 30 Mg c 4.2120 2.1060 -2.1060 2.00000 1.00000 31 Mg c 4.2120 2.1060 2.1060 2.00000 1.00000 32 Mg c 2.1060 4.2120 -2.1060 2.00000 1.00000 33 Mg c 2.1060 4.2120 2.1060 2.00000 1.00000 34 Mg c -2.1060 0.0000 -2.1060 2.00000 1.00000 35 Mg c -2.1060 0.0000 2.1060 2.00000 1.00000 36 O s 2.1060 0.0000 0.0000 -2.86902 1.00000 37 O s 0.0000 2.1060 0.0000 -2.86902 1.00000 38 O s 2.1060 2.1060 -2.1060 -2.86902 1.00000 39 O s 2.1060 2.1060 2.1060 -2.86902 1.00000 40 O s 0.0000 0.0000 -2.1060 -2.86902 1.00000 41 O s 0.0000 0.0000 2.1060 -2.86902 1.00000 42 O s 2.1060 4.2120 0.0000 -2.86902 1.00000 43 O s -2.1060 0.0000 0.0000 -2.86902 1.00000 44 O s 0.0000 -2.1060 0.0000 -2.86902 1.00000 45 O s 4.2120 2.1060 0.0000 -2.86902 1.00000 46 O s 2.1060 -2.1060 -2.1060 -2.86902 1.00000 47 O s 2.1060 -2.1060 2.1060 -2.86902 1.00000 48 O s 4.2120 0.0000 -2.1060 -2.86902 1.00000 49 O s 4.2120 0.0000 2.1060 -2.86902 1.00000 50 O s -2.1060 2.1060 -2.1060 -2.86902 1.00000 51 O s -2.1060 2.1060 2.1060 -2.86902 1.00000 52 O s 0.0000 4.2120 -2.1060 -2.86902 1.00000 53 O s 0.0000 4.2120 2.1060 -2.86902 1.00000 -------------------------------------------------------------------------------- Symmetry reduced region 1 (Relative to defect centre) : -------------------------------------------------------------------------------- No. Atomic x y z Radius Multiplicity Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Mg c -0.2106 * 0.2106 0.0000 0.0000 1 Defect 2 O c 1.0530 * -1.0530 0.0000 0.0000 1 3 O c -1.0530 * 1.0530 0.0000 0.0000 1 4 O c 1.0530 * 1.0530 * -2.1060 * 0.0000 4 5 Mg c -1.0530 * 1.0530 -2.1060 * 0.0000 2 6 Mg c 1.0530 * -1.0530 -2.1060 * 0.0000 2 7 O c 1.0530 * 3.1590 * 0.0000 0.0000 2 8 O c -1.0530 * -3.1590 * 0.0000 0.0000 2 9 Mg c -1.0530 * 3.1590 * 0.0000 0.0000 2 10 Mg c 3.1590 * -1.0530 * 0.0000 0.0000 2 11 O c 1.0530 * -3.1590 * -2.1060 * 0.0000 4 12 O c -3.1590 * 1.0530 * -2.1060 * 0.0000 4 13 Mg c -1.0530 * -3.1590 * -2.1060 * 0.0000 4 14 Mg c 1.0530 * 3.1590 * -2.1060 * 0.0000 4 15 O s 1.0530 * -1.0530 0.0000 0.0000 1 16 O s -1.0530 * 1.0530 0.0000 0.0000 1 17 O s 1.0530 * 1.0530 * -2.1060 * 0.0000 4 18 O s 1.0530 * 3.1590 * 0.0000 0.0000 2 19 O s -1.0530 * -3.1590 * 0.0000 0.0000 2 20 O s 1.0530 * -3.1590 * -2.1060 * 0.0000 4 21 O s -3.1590 * 1.0530 * -2.1060 * 0.0000 4 -------------------------------------------------------------------------------- Constraints on symmetry reduced coordinates : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Variable Variable -------------------------------------------------------------------------------- 1 1 x 1 y -1.00000 2 2 x 2 y -1.00000 3 3 x 3 y -1.00000 4 5 x 5 y -1.00000 5 6 x 6 y -1.00000 6 15 x 15 y -1.00000 7 16 x 16 y -1.00000 -------------------------------------------------------------------------------- Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 49.01703588 eV Region 1 - region 2a (unrelaxed) = 0.61256255 eV Region 1 - 2a (relaxed - correction) = -7.17572847 eV Region 1 (Total) = 42.45386995 eV Region 2a = 3.58724709 eV Region 2b = -2.53878863 eV -------------------------------------------------------------------------------- Total defect energy = 43.50232842 eV -------------------------------------------------------------------------------- Largest displacement in region 2 = 0.0517 Angstroms Number of variables = 45 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.0000000 Maximum parameter tolerance = 0.0000100 Maximum function tolerance = 0.0000100 Maximum gradient tolerance = 0.0010000 Symmetry adapted optimisation Symmetry to be used for second derivatives Newton-Raphson optimiser to be used BFGS hessian update to be used Start of defect optimisation : Cycle: 0 Defect Energy: 43.502328 Gnorm: 2.591630 CPU: 0.031 ** Hessian calculated ** Cycle: 1 Defect Energy: 28.848076 Gnorm: 0.623628 CPU: 0.083 ** Hessian calculated ** Cycle: 2 Defect Energy: 26.942695 Gnorm: 0.126569 CPU: 0.129 Cycle: 3 Defect Energy: 26.829430 Gnorm: 0.037940 CPU: 0.165 Cycle: 4 Defect Energy: 26.823680 Gnorm: 0.027161 CPU: 0.173 Cycle: 5 Defect Energy: 26.820384 Gnorm: 0.019215 CPU: 0.181 Cycle: 6 Defect Energy: 26.818744 Gnorm: 0.013525 CPU: 0.190 Cycle: 7 Defect Energy: 26.817929 Gnorm: 0.009524 CPU: 0.198 Cycle: 8 Defect Energy: 26.817531 Gnorm: 0.006691 CPU: 0.206 Cycle: 9 Defect Energy: 26.817341 Gnorm: 0.004697 CPU: 0.214 Cycle: 10 Defect Energy: 26.817252 Gnorm: 0.003294 CPU: 0.222 Cycle: 11 Defect Energy: 26.817212 Gnorm: 0.002309 CPU: 0.230 ** Hessian calculated ** Cycle: 12 Defect Energy: 26.817195 Gnorm: 0.001617 CPU: 0.248 Cycle: 13 Defect Energy: 26.817189 Gnorm: 0.001133 CPU: 0.256 Cycle: 14 Defect Energy: 26.817187 Gnorm: 0.000793 CPU: 0.264 Cycle: 15 Defect Energy: 26.817187 Gnorm: 0.000555 CPU: 0.272 Cycle: 16 Defect Energy: 26.817188 Gnorm: 0.000389 CPU: 0.280 **** Optimisation achieved **** Final defect energy = 26.81718833 Final defect Gnorm = 0.00027229 Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 29.36249598 eV Region 1 - region 2a (unrelaxed) = 2.66820999 eV Region 1 - 2a (relaxed - correction) = -5.35172278 eV Region 1 (Total) = 26.67898319 eV Region 2a = 2.67551960 eV Region 2b = -2.53731445 eV -------------------------------------------------------------------------------- Total defect energy = 26.81718833 eV -------------------------------------------------------------------------------- Largest displacement in region 2 = 0.0515 Angstroms Final coordinates of region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Charge Label (Angs) (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Mg c 1.052903 1.053097 0.000000 0.000000 2.000000 2 O c 2.303998 -0.197998 0.000000 0.000000 0.869020 3 O c -0.197997 2.303997 0.000000 0.000000 0.869020 4 O c 2.051237 2.051255 -2.134220 0.000000 0.869020 5 O c 2.051237 2.051255 2.134220 0.000000 0.869020 6 O c 0.054745 0.054763 -2.134220 0.000000 0.869020 7 O c 0.054745 0.054763 2.134220 0.000000 0.869020 8 Mg c -0.027989 2.133989 -2.152341 0.000000 2.000000 9 Mg c -0.027989 2.133989 2.152341 0.000000 2.000000 10 Mg c 2.133984 -0.027984 -2.152280 0.000000 2.000000 11 Mg c 2.133984 -0.027984 2.152280 0.000000 2.000000 12 O c 2.104223 4.341051 0.000000 0.000000 0.869020 13 O c -2.235051 0.001777 0.000000 0.000000 0.869020 14 O c 0.001767 -2.235056 0.000000 0.000000 0.869020 15 O c 4.341056 2.104233 0.000000 0.000000 0.869020 16 Mg c 0.037675 4.214211 0.000000 0.000000 2.000000 17 Mg c -2.108211 2.068325 0.000000 0.000000 2.000000 18 Mg c 4.214219 0.037676 0.000000 0.000000 2.000000 19 Mg c 2.068324 -2.108219 0.000000 0.000000 2.000000 20 O c 2.127730 -2.138337 -2.154074 0.000000 0.869020 21 O c 2.127730 -2.138337 2.154074 0.000000 0.869020 22 O c 4.244337 -0.021730 -2.154074 0.000000 0.869020 23 O c 4.244337 -0.021730 2.154074 0.000000 0.869020 24 O c -2.138334 2.127737 -2.154073 0.000000 0.869020 25 O c -2.138334 2.127737 2.154073 0.000000 0.869020 26 O c -0.021737 4.244334 -2.154073 0.000000 0.869020 27 O c -0.021737 4.244334 2.154073 0.000000 0.869020 28 Mg c 0.009948 -2.017456 -1.996576 0.000000 2.000000 29 Mg c 0.009948 -2.017456 1.996576 0.000000 2.000000 30 Mg c 4.123456 2.096052 -1.996576 0.000000 2.000000 31 Mg c 4.123456 2.096052 1.996576 0.000000 2.000000 32 Mg c 2.096058 4.123455 -1.996577 0.000000 2.000000 33 Mg c 2.096058 4.123455 1.996577 0.000000 2.000000 34 Mg c -2.017455 0.009942 -1.996577 0.000000 2.000000 35 Mg c -2.017455 0.009942 1.996577 0.000000 2.000000 36 O s 2.286953 -0.180953 0.000000 0.000000 -2.869020 37 O s -0.180938 2.286938 0.000000 0.000000 -2.869020 38 O s 2.050722 2.050742 -2.155249 0.000000 -2.869020 39 O s 2.050722 2.050742 2.155249 0.000000 -2.869020 40 O s 0.055258 0.055278 -2.155249 0.000000 -2.869020 41 O s 0.055258 0.055278 2.155249 0.000000 -2.869020 42 O s 2.100408 4.371615 0.000000 0.000000 -2.869020 43 O s -2.265615 0.005592 0.000000 0.000000 -2.869020 44 O s 0.005581 -2.265620 0.000000 0.000000 -2.869020 45 O s 4.371620 2.100419 0.000000 0.000000 -2.869020 46 O s 2.130583 -2.139223 -2.159528 0.000000 -2.869020 47 O s 2.130583 -2.139223 2.159528 0.000000 -2.869020 48 O s 4.245223 -0.024583 -2.159528 0.000000 -2.869020 49 O s 4.245223 -0.024583 2.159528 0.000000 -2.869020 50 O s -2.139218 2.130590 -2.159528 0.000000 -2.869020 51 O s -2.139218 2.130590 2.159528 0.000000 -2.869020 52 O s -0.024590 4.245218 -2.159528 0.000000 -2.869020 53 O s -0.024590 4.245218 2.159528 0.000000 -2.869020 -------------------------------------------------------------------------------- Final coordinates of symmetry reduced region 1 (relative to defect centre): -------------------------------------------------------------------------------- No. Atomic x y z Charge Label (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 Mg c -0.000097 0.000097 0.000000 2.000000 2 O c 1.250998 -1.250998 0.000000 0.869020 3 O c -1.250997 1.250997 0.000000 0.869020 4 O c 0.998237 0.998255 -2.134220 0.869020 5 Mg c -1.080989 1.080989 -2.152341 2.000000 6 Mg c 1.080984 -1.080984 -2.152280 2.000000 7 O c 1.051223 3.288051 0.000000 0.869020 8 O c -1.051233 -3.288056 0.000000 0.869020 9 Mg c -1.015325 3.161211 0.000000 2.000000 10 Mg c 3.161219 -1.015324 0.000000 2.000000 11 O c 1.074730 -3.191337 -2.154074 0.869020 12 O c -3.191334 1.074737 -2.154073 0.869020 13 Mg c -1.043052 -3.070456 -1.996576 2.000000 14 Mg c 1.043058 3.070455 -1.996577 2.000000 15 O s 1.233953 -1.233953 0.000000 -2.869020 16 O s -1.233938 1.233938 0.000000 -2.869020 17 O s 0.997722 0.997742 -2.155249 -2.869020 18 O s 1.047408 3.318615 0.000000 -2.869020 19 O s -1.047419 -3.318620 0.000000 -2.869020 20 O s 1.077583 -3.192223 -2.159528 -2.869020 21 O s -3.192218 1.077590 -2.159528 -2.869020 -------------------------------------------------------------------------------- Final derivatives for region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c -0.009823 0.000000 0.000000 0.000000 2 O c 0.000325 0.000000 0.000000 0.000000 3 O c 0.001155 0.000000 0.000000 0.000000 4 O c -0.000056 0.000045 -0.000028 0.000000 5 Mg c -0.000096 0.000000 0.000052 0.000000 6 Mg c 0.000095 0.000000 -0.000107 0.000000 7 O c -0.000014 0.000020 0.000000 0.000000 8 O c -0.000012 -0.000041 0.000000 0.000000 9 Mg c -0.000021 -0.000266 0.000000 0.000000 10 Mg c 0.000787 0.000058 0.000000 0.000000 11 O c -0.000015 0.000010 0.000007 0.000000 12 O c 0.000049 -0.000011 0.000051 0.000000 13 Mg c 0.000005 -0.000068 -0.000132 0.000000 14 Mg c -0.000047 -0.000021 -0.000054 0.000000 15 O s -0.000099 0.000000 0.000000 0.000000 16 O s 0.007158 0.000000 0.000000 0.000000 17 O s 0.000218 -0.000104 -0.000002 0.000000 18 O s 0.000039 -0.000192 0.000000 0.000000 19 O s 0.000038 0.000194 0.000000 0.000000 20 O s -0.000013 0.000004 0.000008 0.000000 21 O s -0.000189 0.000067 -0.000116 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.2885 seconds Peak dynamic memory used = 1.53 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0002 Calculation of real space energy and derivatives 0.0010 Calculation for region 1 energy and derivatives (2-b) 0.1023 Calculation for region 2a energy 0.1752 Calculation for region 2b energy 0.0003 -------------------------------------------------------------------------------- Total CPU time 0.2885 -------------------------------------------------------------------------------- Job Finished at 15:31.00 21st December 2016 ******************************************* gulp < ./example8.gin | tee ./example8.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * bulk_noopt - do not optimise during bulk calculation * * property - calculate properties for final geometry * * defect - perform defect calculation after bulk run * * molecule - molecule option activated, Coulomb subtract within molecule * ******************************************************************************** * Vacancy of SO4 2- in BaSO4 : example of molecular defect calculation * ******************************************************************************** Job Started at 15:31.00 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Ba4S4O16 Number of irreducible atoms/shells = 8 Total number atoms/shells = 40 Dimensionality = 3 : Bulk Symmetry : Crystal family : Orthorhombic Crystal class (Groth - 1921) : Orthorhombic Bipyramidal Space group (centrosymmetric) : P N M A Patterson group : P m m m Cartesian lattice vectors (Angstroms) : 8.849359 0.000000 0.000000 0.000000 5.511278 0.000000 0.000000 0.000000 7.122216 Cell parameters (Angstroms/Degrees): a = 8.8494 alpha = 90.0000 b = 5.5113 beta = 90.0000 c = 7.1222 gamma = 90.0000 Initial cell volume = 347.359573 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ba c 0.184032 0.250000 0.158717 2.00000 1.000000 2 S c 0.442932 0.750000 0.185592 1.56000 1.000000 3 O c 0.597632 0.750000 0.101962 0.56000 1.000000 4 O c 0.318384 0.750000 0.040682 0.56000 1.000000 5 O c 0.424643 0.971129 0.309411 0.56000 1.000000 6 O s 0.598916 0.750000 0.101520 -1.45000 1.000000 7 O s 0.319567 0.750000 0.039854 -1.45000 1.000000 8 O s 0.425158 0.970631 0.308700 -1.45000 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 4 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : S c 5 O c 9 O c 13 O c 17 O c 24 : O s 25 O s 29 O s 33 O s 40 2 0 : S c 6 O c 10 O c 14 O c 18 O c 23 : O s 26 O s 30 O s 34 O s 39 3 0 : S c 7 O c 11 O c 15 O c 19 O c 22 : O s 27 O s 31 O s 35 O s 38 4 0 : S c 8 O c 12 O c 16 O c 20 O c 21 : O s 28 O s 32 O s 36 O s 37 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ba Core 56 137.33 2.000000 0.222 0.000 2.000 S Core 16 32.07 1.560000 1.020 0.000 1.700 O Core 8 16.00 0.560000 0.730 0.000 1.360 O Shell 8 0.00 -1.450000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Ba c O s Buckingham 0.400E+04 0.291 0.00 0.00 0.000 8.000 O c O s Spring (c-s) 15.0 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- S c O s Morse 4.76 2.13 1.53 0.00 0.000 1.800 -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s O s Buckingham 0.150E+06 0.198 28.0 0.00 2.700 16.000 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- S c O s O s 7.750 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.20 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -65.22459756 eV Three-body potentials = 0.07969369 eV Monopole - monopole (real) = 68.70953266 eV Monopole - monopole (recip)= -178.96718781 eV Monopole - monopole (total)= -110.25765515 eV Dispersion (real+recip) = -2.13170807 eV -------------------------------------------------------------------------------- Total lattice energy = -177.53426709 eV -------------------------------------------------------------------------------- Total lattice energy = -17129.3429 kJ/(mole unit cells) -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Ba x 1.9926 0.0000 0.0694 y 0.0000 2.2723 -0.0000 z 0.0497 0.0000 2.0557 ------------------------------------------------------------------------------- 2 S x -1.1861 0.0000 -0.1059 y 0.0000 -0.9757 -0.0000 z -0.0834 -0.0000 -1.0192 ------------------------------------------------------------------------------- 3 O x 0.1211 0.0000 -0.3437 y 0.0000 -0.6598 -0.0000 z -0.2860 -0.0000 -0.4181 ------------------------------------------------------------------------------- 4 O x -0.0945 -0.0000 0.3951 y -0.0000 -0.6203 0.0000 z 0.3677 -0.0000 -0.1456 ------------------------------------------------------------------------------- 5 O x -0.4166 -0.0473 -0.0520 y -0.0441 -0.0083 0.3717 z -0.0213 0.3762 -0.2364 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 103.1678 57.8535 46.8713 0.0000 -0.0000 0.0000 2 57.8535 101.1154 35.2068 -0.0000 -0.0000 0.0000 3 46.8713 35.2068 133.5610 -0.0000 0.0000 0.0000 4 0.0000 -0.0000 -0.0000 12.3686 -0.0000 -0.0000 5 -0.0000 -0.0000 0.0000 -0.0000 38.2853 -0.0000 6 0.0000 -0.0000 0.0000 -0.0000 0.0000 27.8466 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.015582 -0.007720 -0.003433 -0.000000 0.000000 -0.000000 2 -0.007720 0.014714 -0.001169 0.000000 -0.000000 0.000000 3 -0.003433 -0.001169 0.009000 0.000000 -0.000000 0.000000 4 -0.000000 0.000000 0.000000 0.080850 0.000000 0.000000 5 0.000000 -0.000000 -0.000000 0.000000 0.026120 0.000000 6 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.035911 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 68.25485 68.63415 68.44450 Shear Modulus (GPa) = 23.61775 28.89426 26.25600 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 2.30038 2.54441 2.42547 Velocity P-wave (km/s) = 4.72745 4.90001 4.81451 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.01465097 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 64.17762 67.96370 111.10709 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.52466 0.38146 Poissons Ratio (y) = 0.49543 0.12993 Poissons Ratio (z) = 0.22034 0.07948 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 y -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 y -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 z -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 3.88351 0.00000 0.00000 y -0.00000 17.89641 -0.00000 z 0.00000 -0.00000 3.91546 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.72925 0.00000 0.00000 y 0.00000 1.86361 0.00000 z 0.00000 0.00000 1.78736 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.97066 2 = 1.97875 3 = 4.23042 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.31501 2 = 1.33692 3 = 1.36514 ------------------------------------------------------------------------------- Time to end of properties = 0.0347 seconds ******************************************************************************** * Defect calculation for configuration 1 : * ******************************************************************************** Total number of defects = 1 Total charge on defect = 2.00 Defect centre is at the centroid of molecule no. = 1 Region 1 radius = 4.6000 Number of ions = 47 Number of symmetry inequivalent region 1 ions = 28 Region 2 radius = 8.6000 Number of ions = 256 Number of symmetry inequivalent region 2a ions = 145 Region 2a mode = 4 : screened electrostatics due to region 1 neglect correction to region 1 forces from 2a region 2a displacements based on defects only Region 2a ions will only interact with defects in region 1 **** Warning - radius of region 1 + 2a is too small for region 2b energy **** **** to be valid. Ideally r2 should be greater than 17.52 Angstroms **** Vacancies: -------------------------------------------------------------------------------- Specification type Symbol/Number x y z -------------------------------------------------------------------------------- Molecule 1 -------------------------------------------------------------------------------- Symmetry reduced region 1 (Relative to defect centre) : -------------------------------------------------------------------------------- No. Atomic x y z Radius Multiplicity Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 O c -3.0465 * 0.0000 1.4850 * 0.0000 1 2 O c -0.3498 * -2.7556 * -2.0761 * 0.0000 2 3 Ba c -1.1143 * 0.0000 3.3416 * 0.0000 1 4 Ba c -2.2819 * -2.7556 * -0.2195 * 0.0000 2 5 Ba c 2.1428 * -2.7556 * 1.0808 * 0.0000 2 6 O c 2.1214 * -2.7556 * -1.6397 * 0.0000 2 7 O c 3.3317 * 0.0000 1.9214 * 0.0000 1 8 Ba c -1.1143 * 0.0000 -3.7806 * 0.0000 1 9 S c 1.0192 * -2.7556 * -2.6717 * 0.0000 2 10 O c 1.1811 * -1.5369 * -3.5536 * 0.0000 2 11 O c 1.1811 * -1.5369 * 3.5686 * 0.0000 2 12 Ba c 3.3103 * 0.0000 -2.4803 * 0.0000 1 13 O c -2.3033 * -2.7556 * 2.5009 * 0.0000 2 14 O c -0.1526 * -4.2926 * 0.8538 * 0.0000 2 15 O c 4.2720 * -1.2187 * 0.0075 * 0.0000 2 16 O c -3.2436 * -1.5369 * -2.7073 * 0.0000 2 17 S c -4.4155 * 0.0000 0.8894 * 0.0000 1 18 S c 4.4339 * 0.0000 0.8894 * 0.0000 1 19 O s -3.0351 * 0.0000 1.4881 * 0.0000 1 20 O s -0.3611 * -2.7556 * -2.0730 * 0.0000 2 21 O s 2.1109 * -2.7556 * -1.6338 * 0.0000 2 22 O s 3.3422 * 0.0000 1.9273 * 0.0000 1 23 O s 1.1765 * -1.5397 * -3.5485 * 0.0000 2 24 O s 1.1765 * -1.5397 * 3.5737 * 0.0000 2 25 O s -2.3138 * -2.7556 * 2.4950 * 0.0000 2 26 O s -0.1481 * -4.2953 * 0.8487 * 0.0000 2 27 O s 4.2766 * -1.2160 * 0.0126 * 0.0000 2 28 O s -3.2482 * -1.5397 * -2.7124 * 0.0000 2 -------------------------------------------------------------------------------- Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 54.04845692 eV Region 1 - region 2a (unrelaxed) = -14.35998462 eV Three body defect energy = -0.01992342 eV Region 1 - 2a (relaxed - correction) = -3.27609083 eV Region 1 (Total) = 36.39245805 eV Region 2a = 1.63420800 eV Region 2b = -2.66808722 eV -------------------------------------------------------------------------------- Total defect energy = 35.35857884 eV -------------------------------------------------------------------------------- Largest displacement in region 2 = 0.3915 Angstroms Number of variables = 75 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.0000000 Maximum parameter tolerance = 0.0000100 Maximum function tolerance = 0.0000100 Maximum gradient tolerance = 0.0010000 Symmetry adapted optimisation Symmetry to be used for second derivatives Newton-Raphson optimiser to be used BFGS hessian update to be used Start of defect optimisation : Cycle: 0 Defect Energy: 35.358579 Gnorm: 0.255370 CPU: 0.112 ** Hessian calculated ** Cycle: 1 Defect Energy: 32.609412 Gnorm: 0.143857 CPU: 0.189 Cycle: 2 Defect Energy: 31.365325 Gnorm: 0.012073 CPU: 0.249 Cycle: 3 Defect Energy: 31.360972 Gnorm: 0.008205 CPU: 0.263 Cycle: 4 Defect Energy: 31.359459 Gnorm: 0.005634 CPU: 0.277 Cycle: 5 Defect Energy: 31.358841 Gnorm: 0.003932 CPU: 0.291 Cycle: 6 Defect Energy: 31.358673 Gnorm: 0.002733 CPU: 0.305 Cycle: 7 Defect Energy: 31.358614 Gnorm: 0.001915 CPU: 0.318 Cycle: 8 Defect Energy: 31.358646 Gnorm: 0.001336 CPU: 0.332 Cycle: 9 Defect Energy: 31.358673 Gnorm: 0.000937 CPU: 0.346 Cycle: 10 Defect Energy: 31.358714 Gnorm: 0.000654 CPU: 0.360 ** Hessian calculated ** Cycle: 11 Defect Energy: 31.358744 Gnorm: 0.000458 CPU: 0.392 Cycle: 12 Defect Energy: 31.358767 Gnorm: 0.000321 CPU: 0.406 Cycle: 13 Defect Energy: 31.358785 Gnorm: 0.000224 CPU: 0.420 Cycle: 14 Defect Energy: 31.358797 Gnorm: 0.000157 CPU: 0.434 **** Optimisation achieved **** Final defect energy = 31.35880687 Final defect Gnorm = 0.00010998 Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 47.45584576 eV Region 1 - region 2a (unrelaxed) = -12.14359585 eV Three body defect energy = 0.45169253 eV Region 1 - 2a (relaxed - correction) = -4.17616918 eV Region 1 (Total) = 31.58777325 eV Region 2a = 2.44110231 eV Region 2b = -2.67006870 eV -------------------------------------------------------------------------------- Total defect energy = 31.35880687 eV -------------------------------------------------------------------------------- Largest displacement in region 2 = 0.3915 Angstroms Final coordinates of region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Charge Label (Angs) (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 O c 0.898875 4.133459 2.753253 0.000000 0.560000 2 O c 3.530751 1.464063 -0.696024 0.000000 0.560000 3 O c 3.530751 6.802854 -0.696024 0.000000 0.560000 4 Ba c 2.687482 4.133459 4.882994 0.000000 2.000000 5 Ba c 1.493871 1.149158 1.087757 0.000000 2.000000 6 Ba c 1.493871 7.117759 1.087757 0.000000 2.000000 7 Ba c 6.169216 1.142853 2.488383 0.000000 2.000000 8 Ba c 6.169216 7.124064 2.488383 0.000000 2.000000 9 O c 5.931266 1.472821 -0.220524 0.000000 0.560000 10 O c 5.931266 6.794096 -0.220524 0.000000 0.560000 11 O c 7.194958 4.133459 3.250386 0.000000 0.560000 12 Ba c 2.788510 4.133459 -2.617696 0.000000 2.000000 13 S c 4.890684 1.383384 -1.303125 0.000000 1.560000 14 S c 4.890684 6.883533 -1.303125 0.000000 1.560000 15 O c 5.065516 2.630082 -2.137577 0.000000 0.560000 16 O c 5.065516 5.636835 -2.137577 0.000000 0.560000 17 O c 5.030320 2.556810 4.862836 0.000000 0.560000 18 O c 5.030320 5.710107 4.862836 0.000000 0.560000 19 Ba c 7.337251 4.133459 -1.230339 0.000000 2.000000 20 O c 1.594825 1.425928 3.849905 0.000000 0.560000 21 O c 1.594825 6.840989 3.849905 0.000000 0.560000 22 O c 3.762204 -0.133449 2.150598 0.000000 0.560000 23 O c 3.762204 8.400366 2.150598 0.000000 0.560000 24 O c 8.111308 2.931824 1.360081 0.000000 0.560000 25 O c 8.111308 5.335093 1.360081 0.000000 0.560000 26 O c 0.715411 2.579426 -1.353574 0.000000 0.560000 27 O c 0.715411 5.687491 -1.353574 0.000000 0.560000 28 S c -0.501968 4.133459 2.237722 0.000000 1.560000 29 S c 8.326538 4.133459 2.252405 0.000000 1.560000 30 O s 0.931575 4.133459 2.744975 0.000000 -1.450000 31 O s 3.521610 1.485824 -0.673153 0.000000 -1.450000 32 O s 3.521610 6.781093 -0.673153 0.000000 -1.450000 33 O s 5.911819 1.494153 -0.199468 0.000000 -1.450000 34 O s 5.911819 6.772764 -0.199468 0.000000 -1.450000 35 O s 7.187863 4.133459 3.242003 0.000000 -1.450000 36 O s 5.053535 2.640967 -2.112733 0.000000 -1.450000 37 O s 5.053535 5.625950 -2.112733 0.000000 -1.450000 38 O s 5.011365 2.556191 4.846474 0.000000 -1.450000 39 O s 5.011365 5.710726 4.846474 0.000000 -1.450000 40 O s 1.601209 1.437983 3.832185 0.000000 -1.450000 41 O s 1.601209 6.828934 3.832185 0.000000 -1.450000 42 O s 3.768466 -0.111340 2.143282 0.000000 -1.450000 43 O s 3.768466 8.378257 2.143282 0.000000 -1.450000 44 O s 8.092119 2.941441 1.360088 0.000000 -1.450000 45 O s 8.092119 5.325476 1.360088 0.000000 -1.450000 46 O s 0.728690 2.581378 -1.343564 0.000000 -1.450000 47 O s 0.728690 5.685539 -1.343564 0.000000 -1.450000 -------------------------------------------------------------------------------- Final coordinates of symmetry reduced region 1 (relative to defect centre): -------------------------------------------------------------------------------- No. Atomic x y z Charge Label (Angs) (Angs) (Angs) (e) -------------------------------------------------------------------------------- 1 O c -3.011593 0.000000 1.403331 0.560000 2 O c -0.379716 -2.669395 -2.045946 0.560000 3 Ba c -1.222985 0.000000 3.533072 2.000000 4 Ba c -2.416596 -2.984300 -0.262165 2.000000 5 Ba c 2.258749 -2.990606 1.138461 2.000000 6 O c 2.020798 -2.660638 -1.570446 0.560000 7 O c 3.284491 0.000000 1.900464 0.560000 8 Ba c -1.121957 0.000000 -3.967618 2.000000 9 S c 0.980217 -2.750075 -2.653047 1.560000 10 O c 1.155048 -1.503376 -3.487499 0.560000 11 O c 1.119853 -1.576648 3.512914 0.560000 12 Ba c 3.426783 0.000000 -2.580261 2.000000 13 O c -2.315642 -2.707531 2.499983 0.560000 14 O c -0.148264 -4.266908 0.800676 0.560000 15 O c 4.200841 -1.201634 0.010159 0.560000 16 O c -3.195056 -1.554032 -2.703496 0.560000 17 S c -4.412436 0.000000 0.887800 1.560000 18 S c 4.416070 0.000000 0.902484 1.560000 19 O s -2.978893 0.000000 1.395053 -1.450000 20 O s -0.388858 -2.647635 -2.023075 -1.450000 21 O s 2.001351 -2.639306 -1.549390 -1.450000 22 O s 3.277395 0.000000 1.892081 -1.450000 23 O s 1.143067 -1.492491 -3.462655 -1.450000 24 O s 1.100897 -1.577268 3.496552 -1.450000 25 O s -2.309259 -2.695475 2.482263 -1.450000 26 O s -0.142001 -4.244799 0.793360 -1.450000 27 O s 4.181652 -1.192018 0.010166 -1.450000 28 O s -3.181778 -1.552080 -2.693486 -1.450000 -------------------------------------------------------------------------------- Final derivatives for region 1 : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 O c 0.000632 0.000000 -0.000505 0.000000 2 O c 0.000346 0.001112 0.000482 0.000000 3 Ba c -0.000011 0.000000 -0.000673 0.000000 4 Ba c -0.000600 0.000891 0.000187 0.000000 5 Ba c -0.000154 0.001712 -0.000878 0.000000 6 O c -0.000626 0.000704 -0.000064 0.000000 7 O c -0.000579 0.000000 -0.000370 0.000000 8 Ba c 0.000172 0.000000 0.000811 0.000000 9 S c -0.001279 -0.000929 -0.001415 0.000000 10 O c -0.000138 0.000194 0.000818 0.000000 11 O c -0.000324 0.000346 -0.000963 0.000000 12 Ba c -0.001111 0.000000 0.001017 0.000000 13 O c 0.000584 0.000691 -0.000272 0.000000 14 O c -0.000065 0.000571 -0.000053 0.000000 15 O c -0.000703 0.000450 -0.000100 0.000000 16 O c 0.000596 0.000430 0.000469 0.000000 17 S c 0.000538 0.000000 -0.000206 0.000000 18 S c -0.000546 0.000000 0.000257 0.000000 19 O s -0.000753 0.000000 0.001145 0.000000 20 O s -0.001360 -0.001863 -0.000761 0.000000 21 O s 0.003229 -0.001121 0.001068 0.000000 22 O s 0.000940 0.000000 0.000908 0.000000 23 O s 0.000549 0.000369 -0.002246 0.000000 24 O s 0.001158 0.000623 0.001389 0.000000 25 O s -0.001224 -0.001389 0.000795 0.000000 26 O s -0.000103 -0.001368 0.000533 0.000000 27 O s 0.001700 -0.001711 -0.000509 0.000000 28 O s -0.001283 -0.000521 -0.000817 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.4482 seconds Peak dynamic memory used = 1.46 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0043 Calculation of real space energy and derivatives 0.0173 Calculation of molecules and connectivity 0.0014 Calculation for region 1 energy and derivatives (2-b) 0.2885 Calculation for region 1 energy and derivatives (3-b) 0.0027 Calculation for region 2a energy 0.1141 Calculation for region 2b energy 0.0053 Calculation of matrix inversion 0.0002 Symmetry generation of equivalent positions 0.0013 -------------------------------------------------------------------------------- Total CPU time 0.4482 -------------------------------------------------------------------------------- **** GULP has completed with 1 warning - beware! **** Job Finished at 15:31.00 21st December 2016 ******************************************* gulp < ./example9.gin | tee ./example9.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * optimise - perform optimisation run after fitting * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * compare - compare initial and final structures * ******************************************************************************** Job Started at 15:31.00 21st December 2016 Number of CPUs = 1 Host name = sharc-node018.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = MgO Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 3 : Bulk Symmetry : Crystal family : Cubic Crystal class (Groth - 1921) : Cubic Hexakisoctahedral Space group (centrosymmetric) : F M 3 M Patterson group : F m -3 m Cartesian lattice vectors (Angstroms) : 0.000000 2.106000 2.106000 2.106000 0.000000 2.106000 2.106000 2.106000 0.000000 Primitive cell parameters : Full cell parameters : a = 2.9783 alpha = 60.0000 a = 4.2120 alpha = 90.0000 b = 2.9783 beta = 60.0000 b = 4.2120 beta = 90.0000 c = 2.9783 gamma = 60.0000 c = 4.2120 gamma = 90.0000 Initial volumes (Angstroms**3): Primitive cell = 18.681214 Full cell = 74.724856 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 O c 0.500000 0.500000 0.500000 0.80000 1.000000 3 O bs 0.500000 0.500000 0.500000 -2.80000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 Strain 1 Strain 3 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.800000 0.730 0.000 1.360 O BShell 8 0.00 -2.800000 0.730 1.125 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 25.9 0.304 0.00 0.00 0.000 10.000 O c O s Spring (c-s) 45.2 0.00 0.00 0.00 0.000 0.800 O s O s BSM 315. 1.20 0.00 0.00 0.000 0.100 O s O s Buckingham 0.00 0.300 36.0 0.00 0.000 10.000 -------------------------------------------------------------------------------- Number of variables = 3 Number of observables = 7 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Elastic Const 298.000000 0.0100 1 1 1 2 Elastic Const 95.000000 0.0100 1 2 1 3 Elastic Const 152.000000 0.0100 4 4 1 4 Static Di C 9.860000 1.0000 1 1 1 5 High Freq DiC 2.960000 1.0000 1 1 1 6 Derivative 0.000000 1.0000 a 1 7 Derivative 0.000000 1.0000 3 r 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 25.869392 Buckingham A 2 45.228027 Spring k 2 3 315.371060 BSM force const -------------------------------------------------------------------------------- Symmetry constraints used for fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Start of fitting : Cycle: 0 Sum sqs: 236.530457 Gnorm: 4073.287958 CPU: 0.009 ** Hessian calculated ** Cycle: 1 Sum sqs: 16.022208 Gnorm: 272.751348 CPU: 0.015 Cycle: 2 Sum sqs: 2.699450 Gnorm: 130.227961 CPU: 0.019 Cycle: 3 Sum sqs: 2.112935 Gnorm: 3.384739 CPU: 0.023 Cycle: 4 Sum sqs: 1.599788 Gnorm: 44.712753 CPU: 0.028 Cycle: 5 Sum sqs: 1.193012 Gnorm: 49.321530 CPU: 0.032 Cycle: 6 Sum sqs: 0.746543 Gnorm: 1.645041 CPU: 0.036 Cycle: 7 Sum sqs: 0.746188 Gnorm: 0.634719 CPU: 0.041 Cycle: 8 Sum sqs: 0.746168 Gnorm: 0.002566 CPU: 0.045 **** Fit completed successfully **** Final sum of squares = 0.746168 Final gradient norm = 0.002566 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 25.869392 29.894536 Buckingham A 2 45.228027 44.966400 Spring k 2 3 315.371060 313.490569 BSM force const -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 0.002464 Buckingham A 2 0.000148 Spring k 2 3 -0.000699 BSM force const -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Elastic Const 298.00000 298.72825 0.00530 0.244 2 Elastic Const 95.00000 94.68998 0.00096 -0.326 3 Elastic Const 152.00000 160.54127 0.72953 5.619 4 Static Di C 9.86000 9.82319 0.00136 -0.373 5 High Freq DiC 2.96000 2.99347 0.00112 1.131 6 Derivative 0.00000 -0.08836 0.00781 7 Derivative 0.00000 0.00940 0.00009 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Elastic Const 298.00000 200.84766 298.72825 2 Elastic Const 95.00000 108.89805 94.68998 3 Elastic Const 152.00000 178.54417 160.54127 4 Static Di C 9.86000 18.68388 9.82319 5 High Freq DiC 2.96000 3.11692 2.99347 6 Derivative 0.00000 6.65690 -0.08836 7 Derivative 0.00000 -3.31038 0.00940 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 29.9 0.304 0.00 0.00 0.000 10.000 O c O s Spring (c-s) 45.0 0.00 0.00 0.00 0.000 0.800 O s O s BSM 313. 1.20 0.00 0.00 0.000 0.100 O s O s Buckingham 0.00 0.300 36.0 0.00 0.000 10.000 -------------------------------------------------------------------------------- Total time to end of fitting = 0.0456 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 7.70435737 eV Monopole - monopole (real) = -4.34238722 eV Monopole - monopole (recip)= -43.45344934 eV Monopole - monopole (total)= -47.79583656 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -40.09147919 eV Non-primitive unit cell = -160.36591676 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -3868.2149 kJ/(mole unit cells) Non-primitive unit cell = -15472.8596 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 2 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Start of bulk optimisation : Cycle: 0 Energy: -40.091479 Gnorm: 0.044428 CPU: 0.047 ** Hessian calculated ** Cycle: 1 Energy: -40.091500 Gnorm: 0.000069 CPU: 0.048 **** Optimisation achieved **** Final energy = -40.09150017 eV Final Gnorm = 0.00000008 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 7.68070064 eV Monopole - monopole (real) = -4.34023985 eV Monopole - monopole (recip)= -43.43196096 eV Monopole - monopole (total)= -47.77220081 eV -------------------------------------------------------------------------------- Total lattice energy : Primitive unit cell = -40.09150017 eV Non-primitive unit cell = -160.36600069 eV -------------------------------------------------------------------------------- Total lattice energy (in kJmol-1): Primitive unit cell = -3868.2169 kJ/(mole unit cells) Non-primitive unit cell = -15472.8676 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 O c 0.500000 0.500000 0.500000 0.000000 3 O bs 0.500000 0.500000 0.500000 1.124864 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 0.000000 2.107042 2.107042 2.107042 0.000000 2.107042 2.107042 2.107042 0.000000 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 2.979807 Angstrom dE/de1(xx) -0.000000 eV/strain b 2.979807 Angstrom dE/de2(yy) 0.000000 eV/strain c 2.979807 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 60.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 60.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 60.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 18.708956 Angs**3 Density of cell = 3.577826 g/cm**3 Non-primitive lattice parameters : a = 4.214084 b = 4.214084 c = 4.214084 alpha= 90.000000 beta= 90.000000 gamma= 90.000000 Non-primitive cell volume = 74.835824 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 O c 0.000000 0.000000 0.000000 0.000000 3 O bs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Comparison of initial and final structures : -------------------------------------------------------------------------------- Parameter Initial value Final value Difference Units Percent -------------------------------------------------------------------------------- Volume 74.724856 74.835824 0.110967 Angs**3 0.15 a 4.212000 4.214084 0.002084 Angstroms 0.05 b 4.212000 4.214084 0.002084 Angstroms 0.05 c 4.212000 4.214084 0.002084 Angstroms 0.05 alpha 90.000000 90.000000 0.000000 Degrees 0.00 beta 90.000000 90.000000 0.000000 Degrees 0.00 gamma 90.000000 90.000000 0.000000 Degrees 0.00 1 x 0.000000 0.000000 0.000000 Fractional 0.00 1 y 0.000000 0.000000 0.000000 Fractional 0.00 1 z 0.000000 0.000000 0.000000 Fractional 0.00 2 x 0.500000 0.500000 0.000000 Fractional 0.00 2 y 0.500000 0.500000 0.000000 Fractional 0.00 2 z 0.500000 0.500000 0.000000 Fractional 0.00 3 x 0.500000 0.500000 0.000000 Fractional 0.00 3 y 0.500000 0.500000 0.000000 Fractional 0.00 3 z 0.500000 0.500000 0.000000 Fractional 0.00 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Mg x 1.9751 -0.0000 0.0000 y -0.0000 1.9751 -0.0000 z 0.0000 -0.0000 1.9751 ------------------------------------------------------------------------------- 2 O x -1.9751 0.0000 -0.0000 y 0.0000 -1.9751 0.0000 z -0.0000 0.0000 -1.9751 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 297.3423 94.7364 94.7364 -0.0000 0.0000 -0.0000 2 94.7364 297.3423 94.7364 0.0000 0.0000 0.0000 3 94.7364 94.7364 297.3423 -0.0000 0.0000 -0.0000 4 -0.0000 0.0000 -0.0000 160.4673 -0.0000 -0.0000 5 0.0000 0.0000 0.0000 -0.0000 160.4673 -0.0000 6 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 160.4673 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003975 -0.000961 -0.000961 0.000000 -0.000000 0.000000 2 -0.000961 0.003975 -0.000961 -0.000000 0.000000 -0.000000 3 -0.000961 -0.000961 0.003975 0.000000 -0.000000 0.000000 4 0.000000 -0.000000 0.000000 0.006232 0.000000 0.000000 5 -0.000000 0.000000 -0.000000 0.000000 0.006232 0.000000 6 0.000000 -0.000000 0.000000 0.000000 0.000000 0.006232 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 162.27173 162.27173 162.27173 Shear Modulus (GPa) = 130.07909 136.80159 133.44034 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.02968 6.18352 6.10708 Velocity P-wave (km/s) = 9.68663 9.81510 9.75108 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00616250 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 251.56077 251.56077 251.56077 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.24163 0.24163 Poissons Ratio (y) = 0.24163 0.24163 Poissons Ratio (z) = 0.24163 0.24163 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 9.85817 -0.00000 0.00000 y -0.00000 9.85817 -0.00000 z 0.00000 -0.00000 9.85817 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.99110 -0.00000 0.00000 y -0.00000 2.99110 0.00000 z 0.00000 0.00000 2.99110 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.13977 2 = 3.13977 3 = 3.13977 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.72948 2 = 1.72948 3 = 1.72948 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) [NB: Negative implies an imaginary mode]: -0.00 0.00 0.00 393.50 393.50 393.50 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.073181 eV -------------------------------------------------------------------------------- Time to end of optimisation = 0.0502 seconds Peak dynamic memory used = 0.50 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0012 Calculation of real space energy and derivatives 0.0359 Calculation of real space energy using symmetry 0.0026 Calculation of phonons 0.0004 Calculation of scattering 0.0000 Sum of squares for fitting 0.0027 Symmetry generation of equivalent positions 0.0037 -------------------------------------------------------------------------------- Total CPU time 0.0502 -------------------------------------------------------------------------------- Dump file written as example9.grs Job Finished at 15:31.01 21st December 2016