example10.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:29.41 21st December 2016 --- > Job Started at 09:00.41 29th July 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 187a187,238 > ******************************************************************************** > * 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: 0.028 > > > **** Optimisation achieved **** > > > Final energy = -62.07946728 eV > Final Gnorm = 0.00022063 189,191c240,514 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > 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 -0.001432 -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 -0.001432 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 -0.03110 0.03094 0.00011 29.06367 -0.00528 0.00010 > y -0.02165 0.02181 -0.00011 -0.00548 29.06367 -0.00010 > z 0.00005 -0.00009 -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 = 0.0586 seconds > > > Peak dynamic memory used = 0.85 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0086 > Calculation of real space energy and derivatives 0.0432 > Calculation of three-body energy and derivatives 0.0006 > Calculation of four-body energy and derivatives 0.0010 > Calculation of molecules and connectivity 0.0002 > -------------------------------------------------------------------------------- > Total CPU time 0.0586 > -------------------------------------------------------------------------------- 194c517 < Program terminated by processor 0 in methodok --- > Job Finished at 09:00.41 29th July 2013 example11.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 12d11 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:29.53 21st December 2016 --- > Job Started at 09:00.41 29th July 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 239a239,3222 > ******************************************************************************** > * 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: 0.012 > > > **** 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 = 0.0167 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: 0.023 > ** Hessian calculated ** > Cycle: 1 Energy: -349.369817 Gnorm: 0.276513 CPU: 0.031 > Cycle: 2 Energy: -349.481771 Gnorm: 0.105449 CPU: 0.042 > Cycle: 3 Energy: -349.507484 Gnorm: 0.056482 CPU: 0.051 > ** Hessian has required structure > Cycle: 4 Energy: -349.508345 Gnorm: 0.044360 CPU: 0.061 > ** Hessian has required structure > Cycle: 5 Energy: -349.509824 Gnorm: 0.058426 CPU: 0.071 > ** Hessian has required structure > Cycle: 6 Energy: -349.511149 Gnorm: 0.044835 CPU: 0.080 > ** Hessian has required structure > Cycle: 7 Energy: -349.511850 Gnorm: 0.034518 CPU: 0.090 > ** Hessian has required structure > Cycle: 8 Energy: -349.512242 Gnorm: 0.041438 CPU: 0.100 > ** Hessian has required structure > Cycle: 9 Energy: -349.513213 Gnorm: 0.039727 CPU: 0.109 > ** Hessian has required structure > Cycle: 10 Energy: -349.514632 Gnorm: 0.059102 CPU: 0.119 > ** Hessian has wrong structure > ** Imaginary eigenvectors = 1 > Cycle: 11 Energy: -349.520665 Gnorm: 0.059126 CPU: 0.150 > ** Hessian has wrong structure > ** Imaginary eigenvectors = 1 > ** Hessian has wrong structure > ** Imaginary eigenvectors = 1 > Cycle: 12 Energy: -349.526181 Gnorm: 0.063040 CPU: 0.188 > ** Hessian has required structure > ** Hessian has required structure > Cycle: 13 Energy: -349.555793 Gnorm: 0.092342 CPU: 0.204 > ** Hessian has required structure > Cycle: 14 Energy: -349.575002 Gnorm: 0.108577 CPU: 0.214 > ** Hessian has required structure > Cycle: 15 Energy: -349.602602 Gnorm: 0.094944 CPU: 0.226 > ** Hessian has required structure > Cycle: 16 Energy: -349.628053 Gnorm: 0.069779 CPU: 0.237 > ** Hessian has required structure > Cycle: 17 Energy: -349.631885 Gnorm: 0.024430 CPU: 0.247 > ** Hessian has required structure > Cycle: 18 Energy: -349.632863 Gnorm: 0.018828 CPU: 0.257 > ** Hessian has required structure > Cycle: 19 Energy: -349.633165 Gnorm: 0.004666 CPU: 0.266 > ** Hessian has required structure > Cycle: 20 Energy: -349.633194 Gnorm: 0.001619 CPU: 0.276 > ** 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 = 0.2894 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: 0.295 > ** Hessian calculated ** > Cycle: 1 Energy: -349.564229 Gnorm: 0.202324 CPU: 0.306 > ** Hessian calculated ** > Cycle: 2 Energy: -349.630389 Gnorm: 0.015333 CPU: 0.321 > ** Hessian has required structure > Cycle: 3 Energy: -349.630454 Gnorm: 0.013986 CPU: 0.331 > ** Hessian has required structure > Cycle: 4 Energy: -349.630557 Gnorm: 0.010506 CPU: 0.340 > ** Hessian has required structure > Cycle: 5 Energy: -349.630585 Gnorm: 0.007290 CPU: 0.350 > ** Hessian has required structure > Cycle: 6 Energy: -349.630610 Gnorm: 0.006751 CPU: 0.360 > ** Hessian has required structure > Cycle: 7 Energy: -349.630631 Gnorm: 0.006546 CPU: 0.369 > ** Hessian has required structure > Cycle: 8 Energy: -349.630660 Gnorm: 0.006164 CPU: 0.379 > ** Hessian has required structure > Cycle: 9 Energy: -349.630673 Gnorm: 0.004859 CPU: 0.389 > ** Hessian has required structure > Cycle: 10 Energy: -349.630692 Gnorm: 0.006134 CPU: 0.399 > ** Hessian has required structure > Cycle: 11 Energy: -349.630709 Gnorm: 0.006038 CPU: 0.408 > ** Hessian has required structure > Cycle: 12 Energy: -349.630856 Gnorm: 0.000093 CPU: 0.421 > ** 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 = 0.4349 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: 0.441 > ** Hessian calculated ** > Cycle: 1 Energy: -349.472309 Gnorm: 0.103040 CPU: 0.451 > Cycle: 2 Energy: -349.482256 Gnorm: 0.039305 CPU: 0.460 > ** Hessian has wrong structure > ** Imaginary eigenvectors = 1 > Cycle: 3 Energy: -349.482572 Gnorm: 0.026301 CPU: 0.486 > ** Hessian has wrong structure > ** Imaginary eigenvectors = 1 > Cycle: 4 Energy: -349.482425 Gnorm: 0.026506 CPU: 0.517 > ** Hessian has required structure > Cycle: 5 Energy: -349.490024 Gnorm: 0.017283 CPU: 0.531 > ** Hessian has required structure > Cycle: 6 Energy: -349.491982 Gnorm: 0.009032 CPU: 0.540 > ** Hessian has required structure > Cycle: 7 Energy: -349.492265 Gnorm: 0.004228 CPU: 0.550 > ** Hessian has required structure > Cycle: 8 Energy: -349.492364 Gnorm: 0.001585 CPU: 0.562 > ** 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 = 0.5792 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: 0.585 > ** Hessian calculated ** > Cycle: 1 Energy: -349.172979 Gnorm: 0.106147 CPU: 0.594 > ** Hessian calculated ** > Cycle: 2 Energy: -349.211251 Gnorm: 0.062144 CPU: 0.607 > ** Hessian has required structure > Cycle: 3 Energy: -349.212606 Gnorm: 0.055811 CPU: 0.619 > ** Hessian has required structure > Cycle: 4 Energy: -349.215368 Gnorm: 0.059155 CPU: 0.629 > ** Hessian has required structure > Cycle: 5 Energy: -349.217756 Gnorm: 0.078219 CPU: 0.639 > ** Hessian has required structure > Cycle: 6 Energy: -349.220039 Gnorm: 0.054119 CPU: 0.648 > ** Hessian has required structure > Cycle: 7 Energy: -349.221138 Gnorm: 0.051032 CPU: 0.658 > ** Hessian has required structure > Cycle: 8 Energy: -349.222084 Gnorm: 0.052562 CPU: 0.668 > ** Hessian has required structure > Cycle: 9 Energy: -349.222993 Gnorm: 0.062020 CPU: 0.678 > ** Hessian has required structure > Cycle: 10 Energy: -349.224229 Gnorm: 0.059024 CPU: 0.687 > ** Hessian has required structure > Cycle: 11 Energy: -349.224707 Gnorm: 0.048091 CPU: 0.697 > ** Hessian has required structure > Cycle: 12 Energy: -349.249866 Gnorm: 0.067038 CPU: 0.712 > ** Hessian has required structure > Cycle: 13 Energy: -349.264011 Gnorm: 0.140789 CPU: 0.726 > ** Hessian has required structure > Cycle: 14 Energy: -349.274596 Gnorm: 0.177662 CPU: 0.735 > ** Hessian has required structure > Cycle: 15 Energy: -349.286107 Gnorm: 0.186846 CPU: 0.746 > ** Hessian has required structure > Cycle: 16 Energy: -349.354439 Gnorm: 0.230944 CPU: 0.759 > ** Hessian has required structure > Cycle: 17 Energy: -349.424022 Gnorm: 0.221932 CPU: 0.771 > ** Hessian has required structure > Cycle: 18 Energy: -349.453703 Gnorm: 0.182136 CPU: 0.780 > ** Hessian has required structure > Cycle: 19 Energy: -349.481625 Gnorm: 0.080399 CPU: 0.790 > ** Hessian has required structure > Cycle: 20 Energy: -349.489406 Gnorm: 0.052342 CPU: 0.800 > ** Hessian has required structure > Cycle: 21 Energy: -349.492392 Gnorm: 0.028626 CPU: 0.810 > ** Hessian has required structure > Cycle: 22 Energy: -349.496174 Gnorm: 0.009636 CPU: 0.825 > ** Hessian has required structure > Cycle: 23 Energy: -349.496342 Gnorm: 0.001576 CPU: 0.835 > ** Hessian has required structure > Cycle: 24 Energy: -349.496365 Gnorm: 0.000275 CPU: 0.844 > ** 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 = 0.8576 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: 0.863 > ** Hessian calculated ** > Cycle: 1 Energy: -349.349544 Gnorm: 0.174030 CPU: 0.874 > ** Hessian calculated ** > Cycle: 2 Energy: -349.411161 Gnorm: 0.021636 CPU: 0.889 > ** Hessian has required structure > Cycle: 3 Energy: -349.411301 Gnorm: 0.020246 CPU: 0.900 > ** Hessian has required structure > Cycle: 4 Energy: -349.411461 Gnorm: 0.016712 CPU: 0.910 > ** Hessian has required structure > Cycle: 5 Energy: -349.411541 Gnorm: 0.014266 CPU: 0.920 > ** Hessian has required structure > Cycle: 6 Energy: -349.411628 Gnorm: 0.012385 CPU: 0.929 > ** Hessian has required structure > Cycle: 7 Energy: -349.411690 Gnorm: 0.012232 CPU: 0.939 > ** Hessian has required structure > Cycle: 8 Energy: -349.411825 Gnorm: 0.013863 CPU: 0.948 > ** Hessian has required structure > Cycle: 9 Energy: -349.411886 Gnorm: 0.010585 CPU: 0.958 > ** Hessian has required structure > Cycle: 10 Energy: -349.411976 Gnorm: 0.013940 CPU: 0.967 > ** Hessian has required structure > Cycle: 11 Energy: -349.412087 Gnorm: 0.015014 CPU: 0.977 > ** Hessian has required structure > Cycle: 12 Energy: -349.414635 Gnorm: 0.007588 CPU: 0.990 > ** Hessian has required structure > Cycle: 13 Energy: -349.414753 Gnorm: 0.000739 CPU: 1.000 > ** Hessian has required structure > Cycle: 14 Energy: -349.414763 Gnorm: 0.000164 CPU: 1.010 > ** 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 = 1.0232 seconds > > > ################################################################################ > # Output for point 6 # > ################################################################################ > > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 114.16820911 eV > Three-body potentials = 0.09581854 eV > Monopole - monopole (real) = -95.13271709 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: 1.029 > ** Hessian calculated ** > Cycle: 1 Energy: -349.553744 Gnorm: 0.155679 CPU: 1.040 > Cycle: 2 Energy: -349.589381 Gnorm: 0.044225 CPU: 1.050 > ** Hessian has required structure > Cycle: 3 Energy: -349.590122 Gnorm: 0.047127 CPU: 1.062 > ** Hessian has required structure > Cycle: 4 Energy: -349.591100 Gnorm: 0.044197 CPU: 1.072 > ** Hessian has required structure > Cycle: 5 Energy: -349.591647 Gnorm: 0.036150 CPU: 1.081 > ** Hessian has required structure > Cycle: 6 Energy: -349.592020 Gnorm: 0.028304 CPU: 1.091 > ** Hessian has required structure > Cycle: 7 Energy: -349.592398 Gnorm: 0.033038 CPU: 1.101 > ** Hessian has required structure > Cycle: 8 Energy: -349.592886 Gnorm: 0.036887 CPU: 1.110 > ** Hessian has required structure > Cycle: 9 Energy: -349.593263 Gnorm: 0.029099 CPU: 1.120 > ** Hessian has required structure > Cycle: 10 Energy: -349.593616 Gnorm: 0.028862 CPU: 1.129 > ** Hessian has required structure > Cycle: 11 Energy: -349.598757 Gnorm: 0.003974 CPU: 1.146 > ** Hessian has required structure > Cycle: 12 Energy: -349.598811 Gnorm: 0.000419 CPU: 1.156 > ** 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 = 1.1694 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: 1.175 > ** Hessian calculated ** > Cycle: 1 Energy: -349.650477 Gnorm: 0.082390 CPU: 1.186 > ** Hessian has required structure > Cycle: 2 Energy: -349.652373 Gnorm: 0.056404 CPU: 1.197 > ** Hessian has required structure > Cycle: 3 Energy: -349.655007 Gnorm: 0.069802 CPU: 1.207 > ** Hessian has required structure > Cycle: 4 Energy: -349.656498 Gnorm: 0.052281 CPU: 1.217 > ** Hessian has required structure > Cycle: 5 Energy: -349.658454 Gnorm: 0.058676 CPU: 1.226 > ** Hessian has required structure > Cycle: 6 Energy: -349.659360 Gnorm: 0.041148 CPU: 1.236 > ** Hessian has required structure > Cycle: 7 Energy: -349.660371 Gnorm: 0.045085 CPU: 1.245 > ** Hessian has required structure > Cycle: 8 Energy: -349.660948 Gnorm: 0.038582 CPU: 1.255 > ** Hessian has required structure > Cycle: 9 Energy: -349.661896 Gnorm: 0.035283 CPU: 1.264 > ** Hessian has required structure > Cycle: 10 Energy: -349.662160 Gnorm: 0.024278 CPU: 1.274 > ** Hessian has required structure > Cycle: 11 Energy: -349.663705 Gnorm: 0.000473 CPU: 1.288 > ** 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 = 1.3009 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: 1.307 > ** Hessian calculated ** > Cycle: 1 Energy: -349.439651 Gnorm: 0.102813 CPU: 1.318 > Cycle: 2 Energy: -349.456166 Gnorm: 0.049395 CPU: 1.328 > ** Hessian has required structure > Cycle: 3 Energy: -349.456938 Gnorm: 0.036422 CPU: 1.338 > ** Hessian has required structure > Cycle: 4 Energy: -349.457741 Gnorm: 0.035522 CPU: 1.347 > ** Hessian has required structure > Cycle: 5 Energy: -349.458682 Gnorm: 0.047257 CPU: 1.357 > ** Hessian has required structure > Cycle: 6 Energy: -349.459754 Gnorm: 0.043308 CPU: 1.366 > ** Hessian has required structure > Cycle: 7 Energy: -349.460306 Gnorm: 0.028785 CPU: 1.376 > ** Hessian has required structure > Cycle: 8 Energy: -349.460781 Gnorm: 0.028112 CPU: 1.386 > ** Hessian has required structure > Cycle: 9 Energy: -349.461080 Gnorm: 0.026664 CPU: 1.396 > ** Hessian has required structure > Cycle: 10 Energy: -349.461302 Gnorm: 0.029022 CPU: 1.405 > ** Hessian has required structure > Cycle: 11 Energy: -349.465974 Gnorm: 0.008701 CPU: 1.421 > ** Hessian has required structure > Cycle: 12 Energy: -349.466107 Gnorm: 0.000926 CPU: 1.430 > ** Hessian has required structure > Cycle: 13 Energy: -349.466118 Gnorm: 0.000198 CPU: 1.440 > ** 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 = 1.4531 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: 1.459 > ** Hessian calculated ** > Cycle: 1 Energy: -349.256029 Gnorm: 0.282185 CPU: 1.467 > Cycle: 2 Energy: -349.401652 Gnorm: 0.127130 CPU: 1.476 > Cycle: 3 Energy: -349.432046 Gnorm: 0.065810 CPU: 1.485 > ** Hessian has required structure > Cycle: 4 Energy: -349.433478 Gnorm: 0.058023 CPU: 1.495 > ** Hessian has required structure > Cycle: 5 Energy: -349.435293 Gnorm: 0.056720 CPU: 1.505 > ** Hessian has required structure > Cycle: 6 Energy: -349.436166 Gnorm: 0.047222 CPU: 1.515 > ** Hessian has required structure > Cycle: 7 Energy: -349.437136 Gnorm: 0.041355 CPU: 1.526 > ** Hessian has required structure > Cycle: 8 Energy: -349.437854 Gnorm: 0.032188 CPU: 1.536 > ** Hessian has required structure > Cycle: 9 Energy: -349.438323 Gnorm: 0.030642 CPU: 1.546 > ** Hessian has required structure > Cycle: 10 Energy: -349.438643 Gnorm: 0.027007 CPU: 1.556 > ** Hessian has required structure > Cycle: 11 Energy: -349.453621 Gnorm: 0.025937 CPU: 1.570 > ** Hessian has required structure > Cycle: 12 Energy: -349.456125 Gnorm: 0.020447 CPU: 1.579 > ** Hessian has required structure > Cycle: 13 Energy: -349.456820 Gnorm: 0.008197 CPU: 1.589 > ** Hessian has required structure > Cycle: 14 Energy: -349.457053 Gnorm: 0.002986 CPU: 1.601 > ** Hessian has required structure > Cycle: 15 Energy: -349.457067 Gnorm: 0.000610 CPU: 1.610 > ** 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 = 1.6236 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: 1.629 > ** Hessian calculated ** > Cycle: 1 Energy: -349.500299 Gnorm: 0.333842 CPU: 1.638 > Cycle: 2 Energy: -349.544137 Gnorm: 0.170453 CPU: 1.647 > Cycle: 3 Energy: -349.554930 Gnorm: 0.123764 CPU: 1.656 > Cycle: 4 Energy: -349.561058 Gnorm: 0.097970 CPU: 1.665 > ** Hessian has required structure > Cycle: 5 Energy: -349.565346 Gnorm: 0.124043 CPU: 1.675 > ** Hessian has required structure > Cycle: 6 Energy: -349.573055 Gnorm: 0.120169 CPU: 1.684 > ** Hessian has required structure > Cycle: 7 Energy: -349.577976 Gnorm: 0.098477 CPU: 1.694 > ** Hessian has required structure > Cycle: 8 Energy: -349.580727 Gnorm: 0.124889 CPU: 1.704 > ** Hessian has required structure > Cycle: 9 Energy: -349.588386 Gnorm: 0.083511 CPU: 1.714 > ** Hessian has required structure > Cycle: 10 Energy: -349.589772 Gnorm: 0.089259 CPU: 1.723 > ** Hessian has required structure > Cycle: 11 Energy: -349.661621 Gnorm: 0.106115 CPU: 1.741 > ** Hessian has required structure > Cycle: 12 Energy: -349.682478 Gnorm: 0.182739 CPU: 1.750 > ** Hessian has required structure > Cycle: 13 Energy: -349.710214 Gnorm: 0.184375 CPU: 1.760 > ** Hessian has required structure > Cycle: 14 Energy: -349.755683 Gnorm: 0.225110 CPU: 1.771 > ** Hessian has required structure > Cycle: 15 Energy: -349.825274 Gnorm: 0.143872 CPU: 1.781 > ** Hessian has required structure > Cycle: 16 Energy: -349.842435 Gnorm: 0.146834 CPU: 1.790 > ** Hessian has required structure > Cycle: 17 Energy: -349.884059 Gnorm: 0.108296 CPU: 1.800 > ** Hessian has required structure > Cycle: 18 Energy: -349.908475 Gnorm: 0.087510 CPU: 1.812 > ** Hessian has required structure > Cycle: 19 Energy: -349.915927 Gnorm: 0.041756 CPU: 1.821 > ** Hessian has required structure > Cycle: 20 Energy: -349.917934 Gnorm: 0.015923 CPU: 1.833 > ** Hessian has required structure > Cycle: 21 Energy: -349.918189 Gnorm: 0.000061 CPU: 1.846 > ** Hessian has required structure > > > **** Optimisation achieved **** > > > Final energy = -349.91818880 eV > Final Gnorm = 0.00000089 > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 109.56130634 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 = 1.8592 seconds > > > Peak dynamic memory used = 0.54 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.7160 > Calculation of real space energy and derivatives 0.9203 > Calculation of three-body energy and derivatives 0.0742 > Calculation of matrix inversion 0.0007 > Global summation overhead 0.0009 > -------------------------------------------------------------------------------- > Total CPU time 1.8592 > -------------------------------------------------------------------------------- > 241,243c3224 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example11.grs 246c3227 < Program terminated by processor 0 in methodok --- > Job Finished at 09:00.43 29th July 2013 example12.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 16c15 < Job Started at 16:30.05 21st December 2016 --- > Job Started at 09:00.43 29th July 2013 18c17 < Number of CPUs = 16 --- > Number of CPUs = 1 20c19 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 209a209,495 > ******************************************************************************** > * 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: 0.019 > ** Hessian calculated ** > Cycle: 1 Energy: -1543.790174 Gnorm: 0.865351 CPU: 0.037 > Cycle: 2 Energy: -1543.801013 Gnorm: 0.712149 CPU: 0.052 > Cycle: 3 Energy: -1543.805071 Gnorm: 0.214961 CPU: 0.070 > Cycle: 4 Energy: -1543.805258 Gnorm: 0.094421 CPU: 0.088 > Cycle: 5 Energy: -1543.805283 Gnorm: 0.022215 CPU: 0.103 > Cycle: 6 Energy: -1543.805284 Gnorm: 0.002212 CPU: 0.118 > > > **** Optimisation achieved **** > > > Final energy = -1543.80528441 eV > Final Gnorm = 0.00014233 > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 420.75621319 eV > Three-body potentials = 0.18647177 eV > Monopole - monopole (real) = -1063.17978930 eV > Monopole - monopole (recip)= -901.56818008 eV > Monopole - monopole (total)= -1964.74796938 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) 0.000175 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 -0.000232 -0.000529 -0.001968 0.000000 > 2 O1 c -0.000650 0.000000 0.000000 0.000000 > 3 O2 c -0.000121 0.000000 0.000000 0.000000 > 4 O3 c 0.000219 0.000000 0.000039 0.000000 > 5 O4 c -0.000392 0.000000 0.000036 0.000000 > 6 O1 s 0.000119 0.000000 0.000000 0.000000 > 7 O2 s 0.000618 0.000000 0.000000 0.000000 > 8 O3 s 0.000471 0.000000 -0.000217 0.000000 > 9 O4 s 0.000505 0.000000 0.000240 0.000000 > -------------------------------------------------------------------------------- > Maximum abs 0.000650 0.000529 0.001968 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 = 0.2220 seconds > > > ******************************************************************************** > * Output for configuration 2 : quartz * > ******************************************************************************** 211,213c497,753 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > > 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: 0.224 > ** Hessian calculated ** > Cycle: 1 Energy: -386.461390 Gnorm: 0.261481 CPU: 0.228 > Cycle: 2 Energy: -386.462328 Gnorm: 0.111231 CPU: 0.231 > Cycle: 3 Energy: -386.462851 Gnorm: 0.025946 CPU: 0.234 > > > **** 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 = 0.2457 seconds > > > Peak dynamic memory used = 1.29 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0141 > Calculation of reciprocal space energy using symmetry 0.0159 > Calculation of real space energy and derivatives 0.0746 > Calculation of real space energy using symmetry 0.1208 > Calculation of three-body energy and derivatives 0.0064 > Symmetry generation of equivalent positions 0.0017 > -------------------------------------------------------------------------------- > Total CPU time 0.2458 > -------------------------------------------------------------------------------- 216c756 < Program terminated by processor 0 in methodok --- > Job Finished at 09:00.43 29th July 2013 example13.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:30.17 21st December 2016 --- > Job Started at 16:40.54 29th July 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 133a133,406 > ******************************************************************************** > * 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: 0.013 > ** Hessian calculated ** > Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.028 > Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.040 > Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.052 > > > **** Optimisation achieved **** > > > Final energy = -315.17328097 eV > Final Gnorm = 0.00009270 > > 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 = 0.0876 seconds > > > Peak dynamic memory used = 0.59 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0015 > Calculation of reciprocal space energy using symmetry 0.0024 > Calculation of real space energy and derivatives 0.0214 > Calculation of real space energy using symmetry 0.0566 > Symmetry generation of equivalent positions 0.0004 > -------------------------------------------------------------------------------- > Total CPU time 0.0876 > -------------------------------------------------------------------------------- > 135,137c408 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example13.grs 140c411 < Program terminated by processor 0 in methodok --- > Job Finished at 16:40.54 29th July 2013 example14.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:30.29 21st December 2016 --- > Job Started at 09:00.43 29th July 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 183c182 < Cycle: 0 Sum sqs: 16.992668 Gnorm: 887.289227 CPU: 0.911 --- > Cycle: 0 Sum sqs: 17.022899 Gnorm: 963.347307 CPU: 0.064 185,189c184,186 < Cycle: 1 Sum sqs: 3.601201 Gnorm: 15528.775732 CPU: 1.300 < Cycle: 2 Sum sqs: 2.959253 Gnorm: 11.353770 CPU: 1.775 < Cycle: 3 Sum sqs: 2.959222 Gnorm: 49.529798 CPU: 2.120 < Cycle: 4 Sum sqs: 2.959215 Gnorm: 63.189109 CPU: 2.337 < Cycle: 5 Sum sqs: 2.959209 Gnorm: 66.683438 CPU: 2.547 --- > Cycle: 1 Sum sqs: 3.609340 Gnorm: 8.977112 CPU: 0.213 > Cycle: 2 Sum sqs: 3.608067 Gnorm: 1.098781 CPU: 0.400 > Cycle: 3 Sum sqs: 3.608062 Gnorm: 0.978362 CPU: 0.592 195,202c192 < Final sum of squares = 2.959209 < < Final gradient norm = 66.683438 < < < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! WARNING : Not all configurations optimised successfully in relaxed fit < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Final sum of squares = 3.608062 203a194 > Final gradient norm = 0.978362 211c202 < 1 1283.037674 1317.167788 Buckingham A --- > 1 1283.037674 1319.589622 Buckingham A 220c211 < 1 -66.683438 Buckingham A --- > 1 0.978362 Buckingham A 229,241c220,232 < 1 Elastic Const 86.83000 88.99933 0.04706 2.498 < 2 Elastic Const 104.98000 107.39236 0.05819 2.298 < 3 Elastic Const 58.26000 47.22192 1.21839 -18.946 < 4 Elastic Const 39.87000 37.74036 0.04535 -5.341 < 5 Static Di C 4.52000 4.41074 0.01194 -2.417 < 6 Static Di C 4.64000 4.69477 0.00300 1.180 < 7 High Freq DiC 2.40000 2.04555 0.12563 -14.769 < 8 Structure 4.91473 4.91231 0.00586 -0.049 < 9 Structure 5.40657 5.42525 0.34876 0.345 < 10 Structure 0.46820 0.46705 0.01313 -0.245 < 11 Structure 0.41310 0.41042 0.07161 -0.648 < 12 Structure 0.26610 0.27329 0.51683 2.702 < 13 Structure 0.21310 0.22012 0.49345 3.296 --- > 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 3.949 249,261c240,252 < 1 Elastic Const 86.83000 94.72340 88.99933 < 2 Elastic Const 104.98000 116.32297 107.39236 < 3 Elastic Const 58.26000 50.06695 47.22192 < 4 Elastic Const 39.87000 38.08441 37.74036 < 5 Static Di C 4.52000 4.75356 4.41074 < 6 Static Di C 4.64000 5.02656 4.69477 < 7 High Freq DiC 2.40000 2.11970 2.04555 < 8 Structure 4.91473 4.83253 4.91231 < 9 Structure 5.40657 5.34325 5.42525 < 10 Structure 0.46820 0.46368 0.46705 < 11 Structure 0.41310 0.40817 0.41042 < 12 Structure 0.26610 0.27869 0.27329 < 13 Structure 0.21310 0.22486 0.22012 --- > 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 291c282 < Total time to end of fitting = 2.5780 seconds --- > Total time to end of fitting = 0.6135 seconds 301c292 < Interatomic potentials = 107.19180192 eV --- > Interatomic potentials = 107.40400874 eV 307c298 < Total lattice energy = -383.19053033 eV --- > Total lattice energy = -382.97832351 eV 309c300 < Total lattice energy = -36972.0286 kJ/(mole unit cells) --- > Total lattice energy = -36951.5539 kJ/(mole unit cells) 312c303 < Peak dynamic memory used = 0.57 MB --- > Peak dynamic memory used = 0.56 MB 320,324c311,315 < Calculation of reciprocal space energy and derivatives 0.1340 < Calculation of reciprocal space energy using symmetry 0.5151 < Calculation of real space energy and derivatives 0.3684 < Calculation of real space energy using symmetry 0.3746 < Calculation of three-body energy and derivatives 0.5626 --- > Calculation of reciprocal space energy and derivatives 0.0148 > Calculation of reciprocal space energy using symmetry 0.0539 > Calculation of real space energy and derivatives 0.0990 > Calculation of real space energy using symmetry 0.3971 > Calculation of three-body energy and derivatives 0.0338 326,328c317,319 < Sum of squares for fitting 1.7603 < Symmetry generation of equivalent positions 0.0233 < Global summation overhead 0.9582 --- > Sum of squares for fitting 0.4921 > Symmetry generation of equivalent positions 0.0019 > Global summation overhead 0.0004 330c321 < Total CPU time 2.5790 --- > Total CPU time 0.6144 337,340c328 < < **** GULP has completed with 1 warning - beware! **** < < Job Finished at 16:30.31 21st December 2016 --- > Job Finished at 09:00.44 29th July 2013 example15.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:31.02 21st December 2016 --- > Job Started at 09:00.44 29th July 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 3721c3720 < Peak dynamic memory used = 0.65 MB --- > Peak dynamic memory used = 0.62 MB 3729,3736c3728,3730 < Calculation of reciprocal space energy and derivatives 1.3976 < Calculation of real space energy and derivatives 21.2064 < Calculation of matrix inversion 0.0343 < Molecular dynamics - update of geometry 0.3455 < Molecular dynamics - predictor 0.0518 < Molecular dynamics - corrector 0.0575 < Molecular dynamics - velocity correction 0.0266 < Global summation overhead 1.6201 --- > Calculation of reciprocal space energy and derivatives 24.4830 > Calculation of real space energy and derivatives 428.9564 > Global summation overhead 0.0505 3738c3732 < Total CPU time 33.5868 --- > Total CPU time 454.7658 3746c3740 < Job Finished at 16:31.35 21st December 2016 --- > Job Finished at 09:08.19 29th July 2013 example16.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 19c18 < Job Started at 16:31.47 21st December 2016 --- > Job Started at 09:08.19 29th July 2013 21c20 < Number of CPUs = 16 --- > Number of CPUs = 1 23c22 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 1246c1245 < Peak dynamic memory used = 0.53 MB --- > Peak dynamic memory used = 0.51 MB 1254,1257c1253,1255 < Calculation of reciprocal space energy and derivatives 0.3232 < Calculation of real space energy and derivatives 0.5839 < Calculation of three-body energy and derivatives 0.0067 < Calculation of matrix inversion 0.0034 --- > Calculation of reciprocal space energy and derivatives 1.1724 > Calculation of real space energy and derivatives 13.0422 > Calculation of three-body energy and derivatives 0.0323 1259,1263c1257 < Molecular dynamics - update of geometry 0.0409 < Molecular dynamics - predictor 0.0006 < Molecular dynamics - corrector 0.0237 < Molecular dynamics - velocity correction 0.0103 < Global summation overhead 0.6880 --- > Global summation overhead 0.0081 1265c1259 < Total CPU time 1.5696 --- > Total CPU time 14.3497 1272c1266 < Job Finished at 16:31.49 21st December 2016 --- > Job Finished at 09:08.33 29th July 2013 example17.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 17c16 < Job Started at 16:32.01 21st December 2016 --- > Job Started at 09:08.33 29th July 2013 19c18 < Number of CPUs = 16 --- > Number of CPUs = 1 21c20 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 132a132,383 > ******************************************************************************** > * 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: 3.392 > ** Hessian calculated ** > Cycle: 1 Energy: -17.711271 Gnorm: 0.046250 CPU: 3.394 > Cycle: 2 Energy: -17.711271 Gnorm: 0.046250 CPU: 3.396 > Cycle: 3 Energy: -17.711271 Gnorm: 0.046250 CPU: 3.397 > ** Hessian calculated ** > Cycle: 4 Energy: -17.712812 Gnorm: 0.000437 CPU: 10.687 > > > **** 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 : > > K direction for n-a correction at gamma = 1.00000 1.00000 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) [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 = 29.1346 seconds > > > Peak dynamic memory used = 0.70 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of real space energy and derivatives 0.0094 > Calculation of many-body energy and derivatives 29.1204 > Calculation of phonons 3.8325 > Calculation of scattering 0.0000 > -------------------------------------------------------------------------------- > Total CPU time 29.1346 > -------------------------------------------------------------------------------- > 134,136c385 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example17.grs 139c388 < Program terminated by processor 0 in methodok --- > Job Finished at 09:09.02 29th July 2013 example18.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 16c15 < Job Started at 16:32.13 21st December 2016 --- > Job Started at 10:52.51 8th October 2013 18c17 < Number of CPUs = 16 --- > Number of CPUs = 1 20c19 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 265,269c264,268 < Kinetic energy (eV) = 2.390805 2.390038 < Potential energy (eV) = -1310.937131 -1312.492770 < Total energy (eV) = -1308.546326 -1310.102732 < Temperature (K) = 293.588501 293.494249 < Pressure (GPa) = 0.928733 0.742570 --- > Kinetic energy (eV) = 3.949797 3.169534 > Potential energy (eV) = -1200.026803 -1257.037606 > Total energy (eV) = -1196.077006 -1253.868072 > Temperature (K) = 485.031153 389.215575 > Pressure (GPa) = 32.852013 16.704210 272,276c271,275 < Kinetic energy (eV) = 2.297330 2.359135 < Potential energy (eV) = -1311.777212 -1312.254250 < Total energy (eV) = -1309.479881 -1309.895115 < Temperature (K) = 282.109898 289.699466 < Pressure (GPa) = 1.882758 1.122633 --- > Kinetic energy (eV) = 2.744886 3.027985 > Potential energy (eV) = -1317.406120 -1277.160444 > Total energy (eV) = -1314.661233 -1274.132459 > Temperature (K) = 337.069329 371.833493 > Pressure (GPa) = 5.089354 12.832591 279,957c278,282 < Kinetic energy (eV) = 2.357309 2.358679 < Potential energy (eV) = -1309.358192 -1311.530236 < Total energy (eV) = -1307.000883 -1309.171557 < Temperature (K) = 289.475212 289.643402 < Pressure (GPa) = 2.870647 1.559636 < ** Time : 0.02500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.405115 2.367966 < Potential energy (eV) = -1308.927226 -1311.009634 < Total energy (eV) = -1306.522111 -1308.641668 < Temperature (K) = 295.345760 290.783874 < Pressure (GPa) = 3.480497 1.943808 < ** Time : 0.03000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.421003 2.376805 < Potential energy (eV) = -1308.431198 -1310.579894 < Total energy (eV) = -1306.010195 -1308.203089 < Temperature (K) = 297.296758 291.869355 < Pressure (GPa) = 3.376952 2.182666 < ** Time : 0.03500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.471092 2.390275 < Potential energy (eV) = -1309.033957 -1310.359046 < Total energy (eV) = -1306.562865 -1307.968771 < Temperature (K) = 303.447606 293.523391 < Pressure (GPa) = 2.958795 2.293541 < ** Time : 0.04000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.510302 2.405278 < Potential energy (eV) = -1309.922613 -1310.304492 < Total energy (eV) = -1307.412311 -1307.899214 < Temperature (K) = 308.262602 295.365792 < Pressure (GPa) = 2.584478 2.329908 < ** Time : 0.04500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.502059 2.416032 < Potential energy (eV) = -1310.694269 -1310.347801 < Total energy (eV) = -1308.192210 -1307.931769 < Temperature (K) = 307.250326 296.686296 < Pressure (GPa) = 2.236989 2.319584 < ** Time : 0.05000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.512986 2.425727 < Potential energy (eV) = -1311.435407 -1310.456561 < Total energy (eV) = -1308.922421 -1308.030834 < Temperature (K) = 308.592199 297.876886 < Pressure (GPa) = 2.012753 2.288901 < ** Time : 0.05500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.496396 2.432152 < Potential energy (eV) = -1312.139332 -1310.609540 < Total energy (eV) = -1309.642936 -1308.177389 < Temperature (K) = 306.554934 298.665799 < Pressure (GPa) = 1.832273 2.247389 < ** Time : 0.06000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.461177 2.434570 < Potential energy (eV) = -1312.455587 -1310.763378 < Total energy (eV) = -1309.994409 -1308.328807 < Temperature (K) = 302.230119 298.962826 < Pressure (GPa) = 1.653623 2.197909 < ** Time : 0.06500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.414409 2.433019 < Potential energy (eV) = -1311.169750 -1310.794637 < Total energy (eV) = -1308.755341 -1308.361617 < Temperature (K) = 296.486977 298.772376 < Pressure (GPa) = 1.438872 2.139521 < ** Time : 0.07000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.415713 2.431783 < Potential energy (eV) = -1312.074763 -1310.886075 < Total energy (eV) = -1309.659050 -1308.454291 < Temperature (K) = 296.647168 298.620576 < Pressure (GPa) = 1.360091 2.083848 < ** Time : 0.07500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.445597 2.432704 < Potential energy (eV) = -1312.112200 -1310.967816 < Total energy (eV) = -1309.666603 -1308.535112 < Temperature (K) = 300.316889 298.733663 < Pressure (GPa) = 1.579550 2.050228 < ** Time : 0.08000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.409156 2.431232 < Potential energy (eV) = -1311.489795 -1311.000440 < Total energy (eV) = -1309.080639 -1308.569207 < Temperature (K) = 295.842005 298.552934 < Pressure (GPa) = 1.798026 2.034465 < ** Time : 0.08500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.449302 2.432295 < Potential energy (eV) = -1308.653799 -1310.862402 < Total energy (eV) = -1306.204496 -1308.430107 < Temperature (K) = 300.771889 298.683461 < Pressure (GPa) = 1.912941 2.027317 < ** Time : 0.09000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.435746 2.432487 < Potential energy (eV) = -1310.415567 -1310.837578 < Total energy (eV) = -1307.979821 -1308.405091 < Temperature (K) = 299.107233 298.707004 < Pressure (GPa) = 2.238433 2.039045 < ** Time : 0.09500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.599381 2.441271 < Potential energy (eV) = -1303.641952 -1310.458861 < Total energy (eV) = -1301.042571 -1308.017590 < Temperature (K) = 319.201440 299.785659 < Pressure (GPa) = 1.534792 2.012506 < ** Time : 0.10000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.508006 2.444608 < Potential energy (eV) = -1310.372950 -1310.454565 < Total energy (eV) = -1307.864945 -1308.009958 < Temperature (K) = 307.980617 300.195407 < Pressure (GPa) = 2.063815 2.015071 < ** Time : 0.10500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.461054 2.445391 < Potential energy (eV) = -1310.955944 -1310.478441 < Total energy (eV) = -1308.494890 -1308.033050 < Temperature (K) = 302.214941 300.291575 < Pressure (GPa) = 1.988698 2.013815 < ** Time : 0.11000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.443709 2.445314 < Potential energy (eV) = -1311.617501 -1310.530216 < Total energy (eV) = -1309.173793 -1308.084902 < Temperature (K) = 300.085019 300.282186 < Pressure (GPa) = 1.993058 2.012872 < ** Time : 0.11500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.420289 2.444226 < Potential energy (eV) = -1311.264453 -1310.562139 < Total energy (eV) = -1308.844164 -1308.117913 < Temperature (K) = 297.209113 300.148574 < Pressure (GPa) = 1.937120 2.009578 < ** Time : 0.12000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.470535 2.445323 < Potential energy (eV) = -1309.891096 -1310.534179 < Total energy (eV) = -1307.420561 -1308.088857 < Temperature (K) = 303.379260 300.283186 < Pressure (GPa) = 1.875847 2.004006 < ** Time : 0.12500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.441445 2.445167 < Potential energy (eV) = -1310.770121 -1310.543617 < Total energy (eV) = -1308.328675 -1308.098449 < Temperature (K) = 299.807066 300.264141 < Pressure (GPa) = 1.958874 2.002201 < ** Time : 0.13000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.541007 2.448854 < Potential energy (eV) = -1303.551058 -1310.274672 < Total energy (eV) = -1301.010050 -1307.825819 < Temperature (K) = 312.033183 300.716797 < Pressure (GPa) = 1.537005 1.984309 < ** Time : 0.13500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.408276 2.447351 < Potential energy (eV) = -1310.305443 -1310.275812 < Total energy (eV) = -1307.897167 -1307.828461 < Temperature (K) = 295.733889 300.532245 < Pressure (GPa) = 1.681002 1.973075 < ** Time : 0.14000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.418507 2.446321 < Potential energy (eV) = -1311.098500 -1310.305194 < Total energy (eV) = -1308.679993 -1307.858873 < Temperature (K) = 296.990317 300.405747 < Pressure (GPa) = 1.869919 1.969391 < ** Time : 0.14500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.391503 2.444430 < Potential energy (eV) = -1311.062416 -1310.331305 < Total energy (eV) = -1308.670913 -1307.886874 < Temperature (K) = 293.674204 300.173625 < Pressure (GPa) = 1.793019 1.963309 < ** Time : 0.15000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.438974 2.444248 < Potential energy (eV) = -1311.311370 -1310.363974 < Total energy (eV) = -1308.872396 -1307.919725 < Temperature (K) = 299.503588 300.151290 < Pressure (GPa) = 1.816818 1.958426 < ** Time : 0.15500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.493544 2.445839 < Potential energy (eV) = -1305.238108 -1310.198623 < Total energy (eV) = -1302.744564 -1307.752784 < Temperature (K) = 306.204751 300.346563 < Pressure (GPa) = 1.084723 1.930242 < ** Time : 0.16000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.421367 2.445074 < Potential energy (eV) = -1311.516606 -1310.239810 < Total energy (eV) = -1309.095239 -1307.794736 < Temperature (K) = 297.341463 300.252654 < Pressure (GPa) = 1.805841 1.926355 < ** Time : 0.16500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.424303 2.444445 < Potential energy (eV) = -1311.987963 -1310.292784 < Total energy (eV) = -1309.563659 -1307.848340 < Temperature (K) = 297.702012 300.175362 < Pressure (GPa) = 1.966386 1.927568 < ** Time : 0.17000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.439535 2.444300 < Potential energy (eV) = -1311.820165 -1310.337707 < Total energy (eV) = -1309.380629 -1307.893407 < Temperature (K) = 299.572517 300.157631 < Pressure (GPa) = 2.112558 1.933009 < ** Time : 0.17500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.473851 2.445144 < Potential energy (eV) = -1310.226525 -1310.334531 < Total energy (eV) = -1307.752674 -1307.889386 < Temperature (K) = 303.786406 300.261310 < Pressure (GPa) = 2.229803 1.941488 < ** Time : 0.18000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.435004 2.444863 < Potential energy (eV) = -1311.731561 -1310.373337 < Total energy (eV) = -1309.296557 -1307.928474 < Temperature (K) = 299.016046 300.226720 < Pressure (GPa) = 2.100746 1.945912 < ** Time : 0.18500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.485751 2.445968 < Potential energy (eV) = -1311.356068 -1310.399897 < Total energy (eV) = -1308.870318 -1307.953930 < Temperature (K) = 305.247722 300.362422 < Pressure (GPa) = 1.946940 1.945940 < ** Time : 0.19000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.475800 2.446753 < Potential energy (eV) = -1311.010424 -1310.415964 < Total energy (eV) = -1308.534623 -1307.969211 < Temperature (K) = 304.025823 300.458828 < Pressure (GPa) = 1.823516 1.942718 < ** Time : 0.19500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.454378 2.446948 < Potential energy (eV) = -1311.930026 -1310.454786 < Total energy (eV) = -1309.475648 -1308.007838 < Temperature (K) = 301.395192 300.482837 < Pressure (GPa) = 1.814994 1.939443 < ** Time : 0.20000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.426143 2.446428 < Potential energy (eV) = -1310.870942 -1310.465190 < Total energy (eV) = -1308.444798 -1308.018762 < Temperature (K) = 297.927991 300.418966 < Pressure (GPa) = 1.758699 1.934925 < ** Time : 0.20500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.428724 2.445996 < Potential energy (eV) = -1310.390392 -1310.463366 < Total energy (eV) = -1307.961668 -1308.017369 < Temperature (K) = 298.244875 300.365939 < Pressure (GPa) = 1.836099 1.932514 < ** Time : 0.21000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.402954 2.444972 < Potential energy (eV) = -1311.146308 -1310.479626 < Total energy (eV) = -1308.743354 -1308.034654 < Temperature (K) = 295.080378 300.240093 < Pressure (GPa) = 1.969749 1.933401 < ** Time : 0.21500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.557399 2.447586 < Potential energy (eV) = -1299.003850 -1310.212748 < Total energy (eV) = -1296.446451 -1307.765161 < Temperature (K) = 314.046068 300.561162 < Pressure (GPa) = 1.934513 1.933427 < ** Time : 0.22000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.416277 2.446875 < Potential energy (eV) = -1309.967089 -1310.207164 < Total energy (eV) = -1307.550812 -1307.760290 < Temperature (K) = 296.716432 300.473782 < Pressure (GPa) = 2.166070 1.938714 < ** Time : 0.22500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.471825 2.447429 < Potential energy (eV) = -1311.307032 -1310.231606 < Total energy (eV) = -1308.835207 -1307.784177 < Temperature (K) = 303.537672 300.541868 < Pressure (GPa) = 2.019872 1.940518 < ** Time : 0.23000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.537375 2.449384 < Potential energy (eV) = -1298.542829 -1309.977502 < Total energy (eV) = -1296.005454 -1307.528118 < Temperature (K) = 311.587145 300.781983 < Pressure (GPa) = 1.121910 1.922722 < ** Time : 0.23500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.370295 2.447702 < Potential energy (eV) = -1302.400750 -1309.816295 < Total energy (eV) = -1300.030455 -1307.368593 < Temperature (K) = 291.069854 300.575342 < Pressure (GPa) = 0.657134 1.895794 < ** Time : 0.24000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.427085 2.447272 < Potential energy (eV) = -1310.536537 -1309.831300 < Total energy (eV) = -1308.109452 -1307.384027 < Temperature (K) = 298.043572 300.522597 < Pressure (GPa) = 1.557721 1.888751 < ** Time : 0.24500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.434920 2.447020 < Potential energy (eV) = -1311.571655 -1309.866817 < Total energy (eV) = -1309.136735 -1307.419797 < Temperature (K) = 299.005716 300.491640 < Pressure (GPa) = 1.678499 1.884460 < ** Time : 0.25000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.456989 2.447219 < Potential energy (eV) = -1311.511334 -1309.899707 < Total energy (eV) = -1309.054346 -1307.452488 < Temperature (K) = 301.715761 300.516122 < Pressure (GPa) = 1.737039 1.881512 < ** Time : 0.25500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.471592 2.447697 < Potential energy (eV) = -1311.242754 -1309.926042 < Total energy (eV) = -1308.771161 -1307.478344 < Temperature (K) = 303.509106 300.574808 < Pressure (GPa) = 1.623227 1.876448 < ** Time : 0.26000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.451094 2.447763 < Potential energy (eV) = -1311.880831 -1309.963634 < Total energy (eV) = -1309.429738 -1307.515871 < Temperature (K) = 300.991887 300.582829 < Pressure (GPa) = 1.807746 1.875126 < ** Time : 0.26500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.448426 2.447775 < Potential energy (eV) = -1311.485177 -1309.992342 < Total energy (eV) = -1309.036751 -1307.544567 < Temperature (K) = 300.664306 300.584366 < Pressure (GPa) = 1.783404 1.873396 < ** Time : 0.27000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.454978 2.447909 < Potential energy (eV) = -1309.149531 -1309.976735 < Total energy (eV) = -1306.694553 -1307.528826 < Temperature (K) = 301.468805 300.600745 < Pressure (GPa) = 1.819588 1.872399 < ** Time : 0.27500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.418825 2.447380 < Potential energy (eV) = -1311.769466 -1310.009330 < Total energy (eV) = -1309.350641 -1307.561950 < Temperature (K) = 297.029348 300.535810 < Pressure (GPa) = 1.921085 1.873284 < ** Time : 0.28000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.476155 2.447894 < Potential energy (eV) = -1297.415200 -1309.784435 < Total energy (eV) = -1294.939045 -1307.336541 < Temperature (K) = 304.069337 300.598909 < Pressure (GPa) = 0.916087 1.856192 < ** Time : 0.28500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.436246 2.447689 < Potential energy (eV) = -1310.601634 -1309.798771 < Total energy (eV) = -1308.165387 -1307.351082 < Temperature (K) = 299.168644 300.573817 < Pressure (GPa) = 2.186864 1.861993 < ** Time : 0.29000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.470228 2.448078 < Potential energy (eV) = -1310.784768 -1309.815771 < Total energy (eV) = -1308.314540 -1307.367693 < Temperature (K) = 303.341549 300.621536 < Pressure (GPa) = 2.377175 1.870875 < ** Time : 0.29500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.477288 2.448573 < Potential energy (eV) = -1310.752698 -1309.831651 < Total energy (eV) = -1308.275409 -1307.383078 < Temperature (K) = 304.208527 300.682333 < Pressure (GPa) = 2.095853 1.874689 < ** Time : 0.30000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.467223 2.448884 < Potential energy (eV) = -1311.809078 -1309.864608 < Total energy (eV) = -1309.341855 -1307.415725 < Temperature (K) = 302.972581 300.720503 < Pressure (GPa) = 1.924495 1.875519 < ** Time : 0.30500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.484636 2.449470 < Potential energy (eV) = -1311.294367 -1309.888047 < Total energy (eV) = -1308.809731 -1307.438577 < Temperature (K) = 305.110858 300.792476 < Pressure (GPa) = 1.679128 1.872299 < ** Time : 0.31000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.381008 2.448366 < Potential energy (eV) = -1310.483417 -1309.897650 < Total energy (eV) = -1308.102409 -1307.449284 < Temperature (K) = 292.385442 300.656879 < Pressure (GPa) = 1.537664 1.866902 < ** Time : 0.31500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.400384 2.447604 < Potential energy (eV) = -1307.447944 -1309.858766 < Total energy (eV) = -1305.047560 -1307.411162 < Temperature (K) = 294.764746 300.563353 < Pressure (GPa) = 0.891599 1.851421 < ** Time : 0.32000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.412313 2.447053 < Potential energy (eV) = -1308.151888 -1309.832096 < Total energy (eV) = -1305.739575 -1307.385043 < Temperature (K) = 296.229624 300.495639 < Pressure (GPa) = 1.511920 1.846116 < ** Time : 0.32500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.446298 2.447041 < Potential energy (eV) = -1311.464458 -1309.857209 < Total energy (eV) = -1309.018160 -1307.410168 < Temperature (K) = 300.402912 300.494212 < Pressure (GPa) = 1.778454 1.845075 < ** Time : 0.33000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.450310 2.447091 < Potential energy (eV) = -1311.753798 -1309.885945 < Total energy (eV) = -1309.303488 -1307.438855 < Temperature (K) = 300.895687 300.500295 < Pressure (GPa) = 1.873979 1.845513 < ** Time : 0.33500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.431503 2.446858 < Potential energy (eV) = -1311.698206 -1309.912994 < Total energy (eV) = -1309.266704 -1307.466136 < Temperature (K) = 298.586129 300.471725 < Pressure (GPa) = 1.903352 1.846376 < ** Time : 0.34000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.431710 2.446635 < Potential energy (eV) = -1311.170253 -1309.931483 < Total energy (eV) = -1308.738543 -1307.484848 < Temperature (K) = 298.611610 300.444371 < Pressure (GPa) = 1.943082 1.847799 < ** Time : 0.34500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.367010 2.445481 < Potential energy (eV) = -1310.823287 -1309.944408 < Total energy (eV) = -1308.456277 -1307.498926 < Temperature (K) = 290.666507 300.302663 < Pressure (GPa) = 1.696572 1.845607 < ** Time : 0.35000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.478104 2.445947 < Potential energy (eV) = -1308.779914 -1309.927772 < Total energy (eV) = -1306.301810 -1307.481825 < Temperature (K) = 304.308771 300.359893 < Pressure (GPa) = 1.783800 1.844724 < ** Time : 0.35500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.481559 2.446449 < Potential energy (eV) = -1310.979655 -1309.942587 < Total energy (eV) = -1308.498095 -1307.496138 < Temperature (K) = 304.733039 300.421486 < Pressure (GPa) = 1.804814 1.844162 < ** Time : 0.36000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.431378 2.446239 < Potential energy (eV) = -1311.685994 -1309.966801 < Total energy (eV) = -1309.254616 -1307.520562 < Temperature (K) = 298.570745 300.395782 < Pressure (GPa) = 1.942744 1.845531 < ** Time : 0.36500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.433356 2.446063 < Potential energy (eV) = -1311.590625 -1309.989045 < Total energy (eV) = -1309.157269 -1307.542982 < Temperature (K) = 298.813715 300.374109 < Pressure (GPa) = 2.046771 1.848288 < ** Time : 0.37000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.430379 2.445851 < Potential energy (eV) = -1298.429393 -1309.832834 < Total energy (eV) = -1295.999014 -1307.386983 < Temperature (K) = 298.448123 300.348083 < Pressure (GPa) = 0.423825 1.829038 < ** Time : 0.37500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.548689 2.447222 < Potential energy (eV) = -1309.462289 -1309.827893 < Total energy (eV) = -1306.913600 -1307.380671 < Temperature (K) = 312.976434 300.516461 < Pressure (GPa) = 1.641514 1.826538 < ** Time : 0.38000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.453154 2.447300 < Potential energy (eV) = -1311.506448 -1309.849980 < Total energy (eV) = -1309.053294 -1307.402679 < Temperature (K) = 301.244876 300.526045 < Pressure (GPa) = 1.901829 1.827529 < ** Time : 0.38500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.462505 2.447498 < Potential energy (eV) = -1310.930888 -1309.864017 < Total energy (eV) = -1308.468382 -1307.416520 < Temperature (K) = 302.393215 300.550294 < Pressure (GPa) = 1.832967 1.827599 < ** Time : 0.39000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.424020 2.447197 < Potential energy (eV) = -1309.366161 -1309.857635 < Total energy (eV) = -1306.942140 -1307.410438 < Temperature (K) = 297.667288 300.513332 < Pressure (GPa) = 1.654670 1.825382 < ** Time : 0.39500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.486780 2.447698 < Potential energy (eV) = -1310.937844 -1309.871308 < Total energy (eV) = -1308.451064 -1307.423610 < Temperature (K) = 305.374120 300.574861 < Pressure (GPa) = 1.830844 1.825451 < ** Time : 0.40000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.509184 2.448466 < Potential energy (eV) = -1298.571217 -1309.730057 < Total energy (eV) = -1296.062034 -1307.281591 < Temperature (K) = 308.125263 300.669241 < Pressure (GPa) = 1.422726 1.820417 < ** Time : 0.40500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.446512 2.448442 < Potential energy (eV) = -1312.022369 -1309.758357 < Total energy (eV) = -1309.575856 -1307.309915 < Temperature (K) = 300.429280 300.666279 < Pressure (GPa) = 1.749306 1.819539 < ** Time : 0.41000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.425771 2.448166 < Potential energy (eV) = -1312.013382 -1309.785857 < Total energy (eV) = -1309.587610 -1307.337692 < Temperature (K) = 297.882309 300.632328 < Pressure (GPa) = 1.754947 1.818752 < ** Time : 0.41500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.366517 2.447182 < Potential energy (eV) = -1310.630999 -1309.796040 < Total energy (eV) = -1308.264482 -1307.348858 < Temperature (K) = 290.605896 300.511528 < Pressure (GPa) = 1.752946 1.817959 < ** Time : 0.42000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.402847 2.446654 < Potential energy (eV) = -1311.169773 -1309.812394 < Total energy (eV) = -1308.766926 -1307.365740 < Temperature (K) = 295.067186 300.446714 < Pressure (GPa) = 1.757752 1.817242 < ** Time : 0.42500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.536871 2.447716 < Potential energy (eV) = -1303.917793 -1309.743046 < Total energy (eV) = -1301.380923 -1307.295330 < Temperature (K) = 311.525236 300.577050 < Pressure (GPa) = 1.208286 1.810078 < ** Time : 0.43000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.487972 2.448184 < Potential energy (eV) = -1308.097890 -1309.723916 < Total energy (eV) = -1305.609917 -1307.275732 < Temperature (K) = 305.520533 300.634532 < Pressure (GPa) = 1.764689 1.809550 < ** Time : 0.43500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.461354 2.448335 < Potential energy (eV) = -1306.746763 -1309.689696 < Total energy (eV) = -1304.285409 -1307.241361 < Temperature (K) = 302.251815 300.653121 < Pressure (GPa) = 1.337386 1.804123 < ** Time : 0.44000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.599681 2.450055 < Potential energy (eV) = -1308.094595 -1309.671570 < Total energy (eV) = -1305.494914 -1307.221515 < Temperature (K) = 319.238294 300.864317 < Pressure (GPa) = 1.547003 1.801201 < ** Time : 0.44500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.430982 2.449841 < Potential energy (eV) = -1311.310670 -1309.689986 < Total energy (eV) = -1308.879687 -1307.240146 < Temperature (K) = 298.522200 300.838001 < Pressure (GPa) = 1.767234 1.800819 < ** Time : 0.45000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.402296 2.449312 < Potential energy (eV) = -1310.841425 -1309.702780 < Total energy (eV) = -1308.439129 -1307.253468 < Temperature (K) = 294.999574 300.773129 < Pressure (GPa) = 1.593237 1.798513 < ** Time : 0.45500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.459899 2.449429 < Potential energy (eV) = -1309.763798 -1309.703451 < Total energy (eV) = -1307.303899 -1307.254022 < Temperature (K) = 302.073124 300.787415 < Pressure (GPa) = 1.584923 1.796166 < ** Time : 0.46000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.409208 2.448992 < Potential energy (eV) = -1309.950176 -1309.706132 < Total energy (eV) = -1307.540968 -1307.257141 < Temperature (K) = 295.848338 300.733729 < Pressure (GPa) = 1.553198 1.793525 < ** Time : 0.46500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.403985 2.448508 < Potential energy (eV) = -1310.533086 -1309.715024 < Total energy (eV) = -1308.129101 -1307.266517 < Temperature (K) = 295.206937 300.674301 < Pressure (GPa) = 1.794821 1.793539 < ** Time : 0.47000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.480607 2.448849 < Potential energy (eV) = -1311.299091 -1309.731876 < Total energy (eV) = -1308.818484 -1307.283027 < Temperature (K) = 304.616049 300.716235 < Pressure (GPa) = 1.880661 1.794466 < ** Time : 0.47500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.509336 2.449486 < Potential energy (eV) = -1305.194705 -1309.684117 < Total energy (eV) = -1302.685368 -1307.234631 < Temperature (K) = 308.144024 300.794422 < Pressure (GPa) = 1.868846 1.795249 < ** Time : 0.48000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.473521 2.449736 < Potential energy (eV) = -1307.908109 -1309.665616 < Total energy (eV) = -1305.434588 -1307.215880 < Temperature (K) = 303.745929 300.825167 < Pressure (GPa) = 1.557188 1.792769 < ** Time : 0.48500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.617722 2.451468 < Potential energy (eV) = -1302.289110 -1309.589570 < Total energy (eV) = -1299.671389 -1307.138102 < Temperature (K) = 321.453611 301.037831 < Pressure (GPa) = 1.324543 1.787942 < ** Time : 0.49000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.445252 2.451405 < Potential energy (eV) = -1311.359916 -1309.607635 < Total energy (eV) = -1308.914664 -1307.156230 < Temperature (K) = 300.274494 301.030042 < Pressure (GPa) = 2.089145 1.791015 < ** Time : 0.49500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.429761 2.451186 < Potential energy (eV) = -1311.423942 -1309.625981 < Total energy (eV) = -1308.994181 -1307.174795 < Temperature (K) = 298.372184 301.003195 < Pressure (GPa) = 2.072204 1.793855 < ** Time : 0.50000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.429301 2.450967 < Potential energy (eV) = -1311.018104 -1309.639902 < Total energy (eV) = -1308.588804 -1307.188935 < Temperature (K) = 298.315695 300.976320 < Pressure (GPa) = 2.199615 1.797913 < < Average number of iterations to optimise shell positions : 3.99 --- > Kinetic energy (eV) = 2.374034 2.864497 > Potential energy (eV) = -1310.680248 -1285.540395 > Total energy (eV) = -1308.306214 -1282.675898 > Temperature (K) = 291.528999 351.757370 > Pressure (GPa) = 1.911910 10.102421 959d283 < Molecular dynamics production : 961,1660c285,287 < ** Time : 0.00500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.485429 2.485429 < Potential energy (eV) = -1310.835638 -1310.835638 < Total energy (eV) = -1308.350209 -1308.350209 < Temperature (K) = 305.208180 305.208180 < Pressure (GPa) = 2.196244 2.196244 < ** Time : 0.01000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.458329 2.471879 < Potential energy (eV) = -1311.618742 -1311.227190 < Total energy (eV) = -1309.160413 -1308.755311 < Temperature (K) = 301.880309 303.544245 < Pressure (GPa) = 2.153100 2.174672 < ** Time : 0.01500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.568554 2.504104 < Potential energy (eV) = -1310.885448 -1311.113276 < Total energy (eV) = -1308.316894 -1308.609172 < Temperature (K) = 315.415840 307.501443 < Pressure (GPa) = 1.882885 2.077409 < ** Time : 0.02000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.358520 2.467708 < Potential energy (eV) = -1312.051416 -1311.347811 < Total energy (eV) = -1309.692896 -1308.880103 < Temperature (K) = 289.623904 303.032059 < Pressure (GPa) = 1.824753 2.014245 < ** Time : 0.02500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.085830 2.591332 < Potential energy (eV) = -1311.417490 -1311.361747 < Total energy (eV) = -1308.331660 -1308.770415 < Temperature (K) = 378.936837 318.213014 < Pressure (GPa) = 1.783358 1.968068 < ** Time : 0.03000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.527643 2.414051 < Potential energy (eV) = -1311.216751 -1311.337581 < Total energy (eV) = -1309.689108 -1308.923530 < Temperature (K) = 187.593090 296.443027 < Pressure (GPa) = 1.465340 1.884280 < ** Time : 0.03500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.921573 2.486554 < Potential energy (eV) = -1312.359321 -1311.483544 < Total energy (eV) = -1309.437748 -1308.996990 < Temperature (K) = 358.766292 305.346351 < Pressure (GPa) = 1.728668 1.862050 < ** Time : 0.04000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.630630 2.504563 < Potential energy (eV) = -1310.258783 -1311.330449 < Total energy (eV) = -1307.628153 -1308.825885 < Temperature (K) = 323.038738 307.557899 < Pressure (GPa) = 1.463129 1.812185 < ** Time : 0.04500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.964284 2.444532 < Potential energy (eV) = -1311.594396 -1311.359776 < Total energy (eV) = -1309.630113 -1308.915244 < Temperature (K) = 241.212083 300.186142 < Pressure (GPa) = 1.705890 1.800374 < ** Time : 0.05000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.585286 2.458608 < Potential energy (eV) = -1311.627639 -1311.386562 < Total energy (eV) = -1309.042353 -1308.927955 < Temperature (K) = 317.470516 301.914579 < Pressure (GPa) = 1.831531 1.803490 < ** Time : 0.05500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.648760 2.475894 < Potential energy (eV) = -1311.175595 -1311.367384 < Total energy (eV) = -1308.526835 -1308.891489 < Temperature (K) = 325.265040 304.037348 < Pressure (GPa) = 2.066751 1.827423 < ** Time : 0.06000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.211033 2.453822 < Potential energy (eV) = -1306.410100 -1310.954277 < Total energy (eV) = -1304.199067 -1308.500454 < Temperature (K) = 271.512647 301.326956 < Pressure (GPa) = 1.478675 1.798360 < ** Time : 0.06500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.521957 2.459063 < Potential energy (eV) = -1309.902669 -1310.873384 < Total energy (eV) = -1307.380712 -1308.414320 < Temperature (K) = 309.693761 301.970557 < Pressure (GPa) = 2.056938 1.818251 < ** Time : 0.07000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.665216 2.473789 < Potential energy (eV) = -1308.691502 -1310.717535 < Total energy (eV) = -1306.026286 -1308.243746 < Temperature (K) = 327.285885 303.778794 < Pressure (GPa) = 1.919423 1.825478 < ** Time : 0.07500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.322896 2.463729 < Potential energy (eV) = -1311.866757 -1310.794150 < Total energy (eV) = -1309.543861 -1308.330421 < Temperature (K) = 285.249338 302.543497 < Pressure (GPa) = 1.958940 1.834375 < ** Time : 0.08000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.415205 2.460696 < Potential energy (eV) = -1311.196175 -1310.819276 < Total energy (eV) = -1308.780970 -1308.358580 < Temperature (K) = 296.584770 302.171077 < Pressure (GPa) = 1.741462 1.828568 < ** Time : 0.08500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.039481 2.435919 < Potential energy (eV) = -1311.510025 -1310.859909 < Total energy (eV) = -1309.470544 -1308.423990 < Temperature (K) = 250.446205 299.128437 < Pressure (GPa) = 1.708250 1.821490 < ** Time : 0.09000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.976719 2.465963 < Potential energy (eV) = -1311.589802 -1310.900458 < Total energy (eV) = -1308.613083 -1308.434495 < Temperature (K) = 365.538179 302.817867 < Pressure (GPa) = 1.994681 1.831112 < ** Time : 0.09500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.940689 2.438317 < Potential energy (eV) = -1311.491354 -1310.931558 < Total energy (eV) = -1309.550665 -1308.493241 < Temperature (K) = 238.314673 299.422962 < Pressure (GPa) = 1.831561 1.831136 < ** Time : 0.10000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.606430 2.446723 < Potential energy (eV) = -1305.183028 -1310.644132 < Total energy (eV) = -1302.576598 -1308.197408 < Temperature (K) = 320.066982 300.455163 < Pressure (GPa) = 1.897897 1.834474 < ** Time : 0.10500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.964603 2.471384 < Potential energy (eV) = -1311.403198 -1310.680278 < Total energy (eV) = -1308.438595 -1308.208894 < Temperature (K) = 364.050266 303.483502 < Pressure (GPa) = 2.114764 1.847821 < ** Time : 0.11000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.721735 2.437309 < Potential energy (eV) = -1311.208043 -1310.704267 < Total energy (eV) = -1309.486308 -1308.266958 < Temperature (K) = 211.427298 299.299129 < Pressure (GPa) = 1.917316 1.850980 < ** Time : 0.11500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.199178 2.470434 < Potential energy (eV) = -1308.536179 -1310.610002 < Total energy (eV) = -1305.337001 -1308.139568 < Temperature (K) = 392.855903 303.366815 < Pressure (GPa) = 2.151631 1.864052 < ** Time : 0.12000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.922753 2.447614 < Potential energy (eV) = -1311.791417 -1310.659228 < Total energy (eV) = -1309.868664 -1308.211614 < Temperature (K) = 236.112214 300.564540 < Pressure (GPa) = 1.914263 1.866144 < ** Time : 0.12500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.280641 2.440935 < Potential energy (eV) = -1311.645810 -1310.698691 < Total energy (eV) = -1309.365169 -1308.257756 < Temperature (K) = 280.060463 299.744377 < Pressure (GPa) = 1.922166 1.868385 < ** Time : 0.13000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.960266 2.460909 < Potential energy (eV) = -1311.642717 -1310.735000 < Total energy (eV) = -1308.682451 -1308.274091 < Temperature (K) = 363.517683 302.197196 < Pressure (GPa) = 1.914980 1.870177 < ** Time : 0.13500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.842728 2.438014 < Potential energy (eV) = -1310.272456 -1310.717869 < Total energy (eV) = -1308.429728 -1308.279855 < Temperature (K) = 226.285159 299.385639 < Pressure (GPa) = 1.537722 1.857864 < ** Time : 0.14000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.950656 2.456322 < Potential energy (eV) = -1311.694678 -1310.752755 < Total energy (eV) = -1308.744022 -1308.296432 < Temperature (K) = 362.337586 301.633923 < Pressure (GPa) = 2.035807 1.864219 < ** Time : 0.14500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.270106 2.449901 < Potential energy (eV) = -1311.222770 -1310.768962 < Total energy (eV) = -1308.952664 -1308.319061 < Temperature (K) = 278.766711 300.845398 < Pressure (GPa) = 2.054991 1.870797 < ** Time : 0.15000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.286333 2.444449 < Potential energy (eV) = -1309.808140 -1310.736935 < Total energy (eV) = -1307.521807 -1308.292486 < Temperature (K) = 280.759441 300.175866 < Pressure (GPa) = 2.238516 1.883054 < ** Time : 0.15500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.537019 2.447435 < Potential energy (eV) = -1309.191721 -1310.687089 < Total energy (eV) = -1306.654702 -1308.239654 < Temperature (K) = 311.543373 300.542560 < Pressure (GPa) = 2.126522 1.890908 < ** Time : 0.16000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.494728 2.448913 < Potential energy (eV) = -1310.969337 -1310.695909 < Total energy (eV) = -1308.474609 -1308.246997 < Temperature (K) = 306.350116 300.724046 < Pressure (GPa) = 2.203047 1.900663 < ** Time : 0.16500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.871989 2.431430 < Potential energy (eV) = -1311.381171 -1310.716675 < Total energy (eV) = -1309.509183 -1308.285245 < Temperature (K) = 229.878360 298.577207 < Pressure (GPa) = 2.074047 1.905917 < ** Time : 0.17000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.794128 2.442098 < Potential energy (eV) = -1311.815344 -1310.748989 < Total energy (eV) = -1309.021216 -1308.306891 < Temperature (K) = 343.116130 299.887176 < Pressure (GPa) = 1.948385 1.907166 < ** Time : 0.17500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.475702 2.443058 < Potential energy (eV) = -1311.567862 -1310.772385 < Total energy (eV) = -1309.092160 -1308.329327 < Temperature (K) = 304.013709 300.005077 < Pressure (GPa) = 1.683164 1.900766 < ** Time : 0.18000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.266223 2.438146 < Potential energy (eV) = -1309.065299 -1310.724966 < Total energy (eV) = -1306.799077 -1308.286820 < Temperature (K) = 278.289886 299.401877 < Pressure (GPa) = 1.185329 1.880892 < ** Time : 0.18500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.631951 2.443384 < Potential energy (eV) = -1311.438544 -1310.744252 < Total energy (eV) = -1308.806593 -1308.300868 < Temperature (K) = 323.200982 300.045096 < Pressure (GPa) = 1.642592 1.874452 < ** Time : 0.19000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.256712 2.438471 < Potential energy (eV) = -1312.152651 -1310.781315 < Total energy (eV) = -1309.895940 -1308.342844 < Temperature (K) = 277.121960 299.441855 < Pressure (GPa) = 1.762750 1.871512 < ** Time : 0.19500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.605231 2.442747 < Potential energy (eV) = -1311.417906 -1310.797638 < Total energy (eV) = -1308.812675 -1308.354891 < Temperature (K) = 319.919823 299.966932 < Pressure (GPa) = 1.871568 1.871514 < ** Time : 0.20000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.406204 2.441834 < Potential energy (eV) = -1311.338387 -1310.811157 < Total energy (eV) = -1308.932183 -1308.369323 < Temperature (K) = 295.479431 299.854744 < Pressure (GPa) = 1.908814 1.872446 < ** Time : 0.20500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.192651 2.435756 < Potential energy (eV) = -1310.215085 -1310.796618 < Total energy (eV) = -1308.022434 -1308.360862 < Temperature (K) = 269.255365 299.108418 < Pressure (GPa) = 1.703917 1.868336 < ** Time : 0.21000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.564296 2.438816 < Potential energy (eV) = -1304.449648 -1310.645500 < Total energy (eV) = -1301.885352 -1308.206683 < Temperature (K) = 314.893037 299.484242 < Pressure (GPa) = 1.462338 1.858669 < ** Time : 0.21500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.567523 2.441810 < Potential energy (eV) = -1304.945757 -1310.512948 < Total energy (eV) = -1302.378234 -1308.071138 < Temperature (K) = 315.289289 299.851801 < Pressure (GPa) = 1.546914 1.851419 < ** Time : 0.22000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.254757 2.437558 < Potential energy (eV) = -1307.992859 -1310.455673 < Total energy (eV) = -1305.738101 -1308.018115 < Temperature (K) = 276.881961 299.329759 < Pressure (GPa) = 1.913284 1.852825 < ** Time : 0.22500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.450821 2.437853 < Potential energy (eV) = -1307.061450 -1310.380246 < Total energy (eV) = -1304.610629 -1307.942393 < Temperature (K) = 300.958350 299.365950 < Pressure (GPa) = 2.495961 1.867117 < ** Time : 0.23000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.508669 2.439393 < Potential energy (eV) = -1309.089433 -1310.352185 < Total energy (eV) = -1306.580765 -1307.912792 < Temperature (K) = 308.062048 299.554996 < Pressure (GPa) = 2.211965 1.874614 < ** Time : 0.23500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.184716 2.433974 < Potential energy (eV) = -1308.601073 -1310.314927 < Total energy (eV) = -1306.416357 -1307.880953 < Temperature (K) = 268.281009 298.889592 < Pressure (GPa) = 2.096822 1.879342 < ** Time : 0.24000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.972188 2.445187 < Potential energy (eV) = -1307.538768 -1310.257090 < Total energy (eV) = -1304.566581 -1307.811904 < Temperature (K) = 364.981691 300.266511 < Pressure (GPa) = 1.763704 1.876932 < ** Time : 0.24500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.048794 2.437097 < Potential energy (eV) = -1311.763357 -1310.287830 < Total energy (eV) = -1309.714563 -1307.850733 < Temperature (K) = 251.589897 299.273110 < Pressure (GPa) = 1.751901 1.874381 < ** Time : 0.25000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.184942 2.432054 < Potential energy (eV) = -1310.917344 -1310.300421 < Total energy (eV) = -1308.732403 -1307.868367 < Temperature (K) = 268.308686 298.653822 < Pressure (GPa) = 1.643357 1.869760 < ** Time : 0.25500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.064700 2.444459 < Potential energy (eV) = -1312.127247 -1310.336241 < Total energy (eV) = -1309.062546 -1307.891782 < Temperature (K) = 376.342153 300.177123 < Pressure (GPa) = 1.757770 1.867564 < ** Time : 0.26000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.952885 2.435006 < Potential energy (eV) = -1311.664232 -1310.361779 < Total energy (eV) = -1309.711347 -1307.926774 < Temperature (K) = 239.812320 299.016261 < Pressure (GPa) = 1.528400 1.861042 < ** Time : 0.26500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.659502 2.439241 < Potential energy (eV) = -1311.654655 -1310.386173 < Total energy (eV) = -1308.995153 -1307.946932 < Temperature (K) = 326.584186 299.536410 < Pressure (GPa) = 1.775655 1.859431 < ** Time : 0.27000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.575113 2.441757 < Potential energy (eV) = -1311.251933 -1310.402206 < Total energy (eV) = -1308.676820 -1307.960448 < Temperature (K) = 316.221347 299.845391 < Pressure (GPa) = 1.885620 1.859916 < ** Time : 0.27500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.158047 2.436599 < Potential energy (eV) = -1311.603245 -1310.424043 < Total energy (eV) = -1309.445198 -1307.987444 < Temperature (K) = 265.006020 299.211948 < Pressure (GPa) = 2.087941 1.864062 < ** Time : 0.28000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.519905 2.438087 < Potential energy (eV) = -1309.051641 -1310.399535 < Total energy (eV) = -1306.531736 -1307.961449 < Temperature (K) = 309.441877 299.394625 < Pressure (GPa) = 1.806552 1.863035 < ** Time : 0.28500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.331295 2.436213 < Potential energy (eV) = -1311.202009 -1310.413614 < Total energy (eV) = -1308.870714 -1307.977401 < Temperature (K) = 286.280665 299.164555 < Pressure (GPa) = 2.085536 1.866938 < ** Time : 0.29000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.844253 2.426007 < Potential energy (eV) = -1310.290280 -1310.411488 < Total energy (eV) = -1308.446027 -1307.985481 < Temperature (K) = 226.472425 297.911243 < Pressure (GPa) = 1.932351 1.868066 < ** Time : 0.29500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.460425 2.443539 < Potential energy (eV) = -1311.622064 -1310.432006 < Total energy (eV) = -1308.161640 -1307.988466 < Temperature (K) = 424.936713 300.064217 < Pressure (GPa) = 2.098921 1.871979 < ** Time : 0.30000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.949545 2.435306 < Potential energy (eV) = -1311.677531 -1310.452765 < Total energy (eV) = -1309.727985 -1308.017458 < Temperature (K) = 239.402213 299.053184 < Pressure (GPa) = 1.792292 1.870651 < ** Time : 0.30500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.763637 2.440689 < Potential energy (eV) = -1303.815291 -1310.343953 < Total energy (eV) = -1301.051654 -1307.903265 < Temperature (K) = 339.371820 299.714145 < Pressure (GPa) = 1.085827 1.857785 < ** Time : 0.31000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.463710 2.441060 < Potential energy (eV) = -1312.196432 -1310.373832 < Total energy (eV) = -1309.732722 -1307.932772 < Temperature (K) = 302.541116 299.759741 < Pressure (GPa) = 1.659532 1.854587 < ** Time : 0.31500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.237485 2.437829 < Potential energy (eV) = -1311.657328 -1310.394205 < Total energy (eV) = -1309.419843 -1307.956377 < Temperature (K) = 274.760979 299.362935 < Pressure (GPa) = 1.458455 1.848299 < ** Time : 0.32000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.731519 2.442418 < Potential energy (eV) = -1309.485136 -1310.380001 < Total energy (eV) = -1306.753617 -1307.937583 < Temperature (K) = 335.427800 299.926449 < Pressure (GPa) = 1.806386 1.847645 < ** Time : 0.32500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.195765 2.438623 < Potential energy (eV) = -1311.043831 -1310.390214 < Total energy (eV) = -1308.848066 -1307.951591 < Temperature (K) = 269.637781 299.460469 < Pressure (GPa) = 1.835719 1.847461 < ** Time : 0.33000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.277160 2.436176 < Potential energy (eV) = -1306.431723 -1310.330237 < Total energy (eV) = -1304.154563 -1307.894060 < Temperature (K) = 279.633022 299.160053 < Pressure (GPa) = 1.396435 1.840627 < ** Time : 0.33500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.158894 2.446963 < Potential energy (eV) = -1305.506678 -1310.258243 < Total energy (eV) = -1302.347785 -1307.811280 < Temperature (K) = 387.908989 300.484664 < Pressure (GPa) = 2.039509 1.843596 < ** Time : 0.34000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.941098 2.439524 < Potential energy (eV) = -1307.925278 -1310.223935 < Total energy (eV) = -1305.984180 -1307.784411 < Temperature (K) = 238.364919 299.571139 < Pressure (GPa) = 1.788292 1.842782 < ** Time : 0.34500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.698860 2.443283 < Potential energy (eV) = -1306.473726 -1310.169584 < Total energy (eV) = -1303.774866 -1307.726301 < Temperature (K) = 331.417288 300.032677 < Pressure (GPa) = 2.136387 1.847038 < ** Time : 0.35000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.421473 2.442971 < Potential energy (eV) = -1311.149448 -1310.183582 < Total energy (eV) = -1308.727975 -1307.740611 < Temperature (K) = 297.354496 299.994417 < Pressure (GPa) = 1.873207 1.847411 < ** Time : 0.35500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.874095 2.434959 < Potential energy (eV) = -1311.172159 -1310.197506 < Total energy (eV) = -1309.298064 -1307.762547 < Temperature (K) = 230.136991 299.010510 < Pressure (GPa) = 1.838609 1.847287 < ** Time : 0.36000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.180890 2.445319 < Potential energy (eV) = -1310.385815 -1310.200121 < Total energy (eV) = -1307.204925 -1307.754802 < Temperature (K) = 390.610173 300.282728 < Pressure (GPa) = 1.786969 1.846450 < ** Time : 0.36500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.253670 2.442694 < Potential energy (eV) = -1310.421752 -1310.203157 < Total energy (eV) = -1308.168081 -1307.760464 < Temperature (K) = 276.748471 299.960341 < Pressure (GPa) = 1.419332 1.840599 < ** Time : 0.37000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.226833 2.439776 < Potential energy (eV) = -1298.554571 -1310.045744 < Total energy (eV) = -1296.327738 -1307.605967 < Temperature (K) = 273.452936 299.602132 < Pressure (GPa) = 1.039851 1.829778 < ** Time : 0.37500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.818112 2.444821 < Potential energy (eV) = -1303.945072 -1309.964401 < Total energy (eV) = -1301.126960 -1307.519581 < Temperature (K) = 346.061372 300.221589 < Pressure (GPa) = 1.816978 1.829607 < ** Time : 0.38000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.710551 2.435160 < Potential energy (eV) = -1309.192636 -1309.954247 < Total energy (eV) = -1307.482085 -1307.519087 < Temperature (K) = 210.053987 299.035173 < Pressure (GPa) = 1.594353 1.826512 < ** Time : 0.38500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.135776 2.444258 < Potential energy (eV) = -1311.197181 -1309.970389 < Total energy (eV) = -1308.061405 -1307.526130 < Temperature (K) = 385.070160 300.152511 < Pressure (GPa) = 1.861920 1.826972 < ** Time : 0.39000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.730270 2.447925 < Potential energy (eV) = -1302.406791 -1309.873419 < Total energy (eV) = -1299.676522 -1307.425494 < Temperature (K) = 335.274402 300.602791 < Pressure (GPa) = 1.001180 1.816385 < ** Time : 0.39500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.423893 2.434963 < Potential energy (eV) = -1311.490620 -1309.893890 < Total energy (eV) = -1310.066727 -1307.458928 < Temperature (K) = 174.852637 299.011017 < Pressure (GPa) = 1.603336 1.813688 < ** Time : 0.40000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.101440 2.443294 < Potential energy (eV) = -1312.134932 -1309.921903 < Total energy (eV) = -1309.033492 -1307.478610 < Temperature (K) = 380.853737 300.034051 < Pressure (GPa) = 1.891897 1.814665 < ** Time : 0.40500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.418980 2.442994 < Potential energy (eV) = -1312.040433 -1309.948058 < Total energy (eV) = -1309.621453 -1307.505064 < Temperature (K) = 297.048357 299.997191 < Pressure (GPa) = 1.779524 1.814231 < ** Time : 0.41000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.779850 2.434906 < Potential energy (eV) = -1311.904532 -1309.971918 < Total energy (eV) = -1310.124682 -1307.537011 < Temperature (K) = 218.563850 299.004101 < Pressure (GPa) = 1.657415 1.812319 < ** Time : 0.41500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.415591 2.446722 < Potential energy (eV) = -1311.086516 -1309.985346 < Total energy (eV) = -1307.670925 -1307.538624 < Temperature (K) = 419.431162 300.455030 < Pressure (GPa) = 1.628829 1.810108 < ** Time : 0.42000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.145954 2.443141 < Potential energy (eV) = -1311.739422 -1310.006228 < Total energy (eV) = -1309.593468 -1307.563087 < Temperature (K) = 263.521049 300.015339 < Pressure (GPa) = 1.463490 1.805982 < ** Time : 0.42500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.253998 2.440916 < Potential energy (eV) = -1312.153947 -1310.031496 < Total energy (eV) = -1309.899949 -1307.590579 < Temperature (K) = 276.788716 299.742085 < Pressure (GPa) = 1.521757 1.802638 < ** Time : 0.43000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.960829 2.446962 < Potential energy (eV) = -1309.711169 -1310.027771 < Total energy (eV) = -1306.750340 -1307.580809 < Temperature (K) = 363.586807 300.484465 < Pressure (GPa) = 1.670201 1.801098 < ** Time : 0.43500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.015719 2.442005 < Potential energy (eV) = -1310.889302 -1310.037673 < Total energy (eV) = -1308.873582 -1307.595669 < Temperature (K) = 247.528350 299.875775 < Pressure (GPa) = 1.654022 1.799408 < ** Time : 0.44000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.063090 2.437699 < Potential energy (eV) = -1310.802987 -1310.046370 < Total energy (eV) = -1308.739898 -1307.608671 < Temperature (K) = 253.345360 299.347020 < Pressure (GPa) = 1.935950 1.800959 < ** Time : 0.44500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.445030 2.449017 < Potential energy (eV) = -1311.273277 -1310.060156 < Total energy (eV) = -1307.828247 -1307.611138 < Temperature (K) = 423.046305 300.736899 < Pressure (GPa) = 2.272530 1.806258 < ** Time : 0.45000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.858163 2.442452 < Potential energy (eV) = -1311.013890 -1310.070753 < Total energy (eV) = -1309.155727 -1307.628300 < Temperature (K) = 228.180586 299.930718 < Pressure (GPa) = 2.113860 1.809676 < ** Time : 0.45500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.474240 2.442802 < Potential energy (eV) = -1310.838228 -1310.079187 < Total energy (eV) = -1308.363989 -1307.636385 < Temperature (K) = 303.834178 299.973613 < Pressure (GPa) = 2.104232 1.812912 < ** Time : 0.46000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.970409 2.448536 < Potential energy (eV) = -1310.456631 -1310.083289 < Total energy (eV) = -1307.486222 -1307.634753 < Temperature (K) = 364.763263 300.677849 < Pressure (GPa) = 2.107391 1.816113 < ** Time : 0.46500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.294164 2.436124 < Potential energy (eV) = -1311.356157 -1310.096976 < Total energy (eV) = -1310.061993 -1307.660852 < Temperature (K) = 158.922046 299.153593 < Pressure (GPa) = 1.755861 1.815465 < ** Time : 0.47000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.162612 2.443852 < Potential energy (eV) = -1306.715085 -1310.060998 < Total energy (eV) = -1303.552473 -1307.617146 < Temperature (K) = 388.365653 300.102657 < Pressure (GPa) = 1.682123 1.814047 < ** Time : 0.47500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.312046 2.442465 < Potential energy (eV) = -1311.900235 -1310.080359 < Total energy (eV) = -1309.588189 -1307.637894 < Temperature (K) = 283.916930 299.932281 < Pressure (GPa) = 1.684999 1.812689 < ** Time : 0.48000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.715768 2.434895 < Potential energy (eV) = -1312.125266 -1310.101660 < Total energy (eV) = -1310.409498 -1307.666765 < Temperature (K) = 210.694568 299.002722 < Pressure (GPa) = 1.518131 1.809620 < ** Time : 0.48500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 3.911632 2.450119 < Potential energy (eV) = -1311.815298 -1310.119326 < Total energy (eV) = -1307.903666 -1307.669207 < Temperature (K) = 480.344499 300.872224 < Pressure (GPa) = 1.783441 1.809350 < ** Time : 0.49000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 1.671072 2.442170 < Potential energy (eV) = -1311.518772 -1310.133606 < Total energy (eV) = -1309.847701 -1307.691436 < Temperature (K) = 205.205930 299.896038 < Pressure (GPa) = 1.443564 1.805618 < ** Time : 0.49500 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.353321 2.441272 < Potential energy (eV) = -1311.774382 -1310.150180 < Total energy (eV) = -1309.421061 -1307.708907 < Temperature (K) = 288.985468 299.785830 < Pressure (GPa) = 1.486204 1.802391 < ** Time : 0.50000 ps : < Properties: Instantaneous Averaged < Kinetic energy (eV) = 2.949333 2.446353 < Potential energy (eV) = -1311.979098 -1310.168469 < Total energy (eV) = -1309.029765 -1307.722116 < Temperature (K) = 362.175152 300.409723 < Pressure (GPa) = 1.697254 1.801340 --- > !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! > !! ERROR : temperature has exceeded maximum allowed set by mdmaxtemp > !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 1662d288 < Average number of iterations to optimise shell positions : 4.00 1672,1679c298,303 < Calculation of reciprocal space energy and derivatives 0.4685 < Calculation of real space energy and derivatives 6.5909 < Calculation of matrix inversion 0.0149 < Molecular dynamics - update of geometry 0.1104 < Molecular dynamics - predictor 0.0002 < Molecular dynamics - corrector 0.0182 < Molecular dynamics - velocity correction 0.0044 < Global summation overhead 0.8497 --- > Calculation of reciprocal space energy and derivatives 0.1116 > Calculation of real space energy and derivatives 3.2462 > Molecular dynamics - update of geometry 0.0011 > Molecular dynamics - corrector 0.0003 > Molecular dynamics - velocity correction 0.0002 > Global summation overhead 0.0002 1681c305 < Total CPU time 7.9933 --- > Total CPU time 3.3657 1685c309 < Job Finished at 16:32.21 21st December 2016 --- > Job Finished at 10:52.54 8th October 2013 example19.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 16c15 < Job Started at 16:32.35 21st December 2016 --- > Job Started at 09:12.36 29th July 2013 18c17 < Number of CPUs = 16 --- > Number of CPUs = 1 20c19 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 266,271c265,270 < Kinetic energy (eV) = 1.355450 1.358800 < Potential energy (eV) = -1539.674162 -1538.482386 < Total energy (eV) = -1538.318712 -1537.123586 < Temperature (K) = 299.606242 300.346698 < C/S temperature (K) = 0.928829 0.716004 < Pressure (GPa) = 3.031230 1.304167 --- > Kinetic energy (eV) = 1.355442 1.358797 > Potential energy (eV) = -1539.674207 -1538.482401 > Total energy (eV) = -1538.318765 -1537.123604 > Temperature (K) = 299.604470 300.346108 > C/S temperature (K) = 0.927746 0.715643 > Pressure (GPa) = 3.031276 1.304183 278c277 < Cell volume : (A**3) = 771.385519 771.091547 --- > Cell volume : (A**3) = 771.385522 771.091548 281,286c280,285 < Kinetic energy (eV) = 1.358177 1.358644 < Potential energy (eV) = -1539.826283 -1538.818360 < Total energy (eV) = -1538.468106 -1537.459716 < Temperature (K) = 300.208990 300.312271 < C/S temperature (K) = 0.881924 0.757484 < Pressure (GPa) = 4.124065 2.008317 --- > Kinetic energy (eV) = 1.358168 1.358640 > Potential energy (eV) = -1539.826631 -1538.818458 > Total energy (eV) = -1538.468463 -1537.459818 > Temperature (K) = 300.207091 300.311353 > C/S temperature (K) = 0.880842 0.756943 > Pressure (GPa) = 4.124007 2.008314 290,291c289,290 < Cell angle : alpha (o) = 94.760830 94.750439 < Cell angle : beta (o) = 94.762913 94.752586 --- > Cell angle : alpha (o) = 94.760831 94.750439 > Cell angle : beta (o) = 94.762912 94.752586 293c292 < Cell volume : (A**3) = 772.036669 771.327828 --- > Cell volume : (A**3) = 772.036680 771.327831 296,301c295,300 < Kinetic energy (eV) = 1.348028 1.356521 < Potential energy (eV) = -1539.744261 -1539.003540 < Total energy (eV) = -1538.396234 -1537.647020 < Temperature (K) = 297.965598 299.842936 < C/S temperature (K) = 0.604420 0.726871 < Pressure (GPa) = 4.679709 2.540939 --- > Kinetic energy (eV) = 1.348019 1.356516 > Potential energy (eV) = -1539.744444 -1539.003655 > Total energy (eV) = -1538.396425 -1537.647140 > Temperature (K) = 297.963738 299.841830 > C/S temperature (K) = 0.603792 0.726313 > Pressure (GPa) = 4.679400 2.540874 305,308c304,307 < Cell angle : alpha (o) = 94.760435 94.752438 < Cell angle : beta (o) = 94.761445 94.754358 < Cell angle : gamma (o) = 94.755852 94.747125 < Cell volume : (A**3) = 772.833492 771.628961 --- > 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) = 772.833465 771.628958 311,317c310,316 < Kinetic energy (eV) = 1.342225 1.354138 < Potential energy (eV) = -1538.963496 -1538.996866 < Total energy (eV) = -1537.621271 -1537.642728 < Temperature (K) = 296.683025 299.316285 < C/S temperature (K) = 0.504416 0.689795 < Pressure (GPa) = 4.945169 2.939255 < Cell parameter : a (A) = 9.213921 9.207026 --- > Kinetic energy (eV) = 1.342212 1.354132 > Potential energy (eV) = -1538.963305 -1538.996930 > Total energy (eV) = -1537.621094 -1537.642799 > Temperature (K) = 296.680088 299.314873 > C/S temperature (K) = 0.503165 0.689121 > Pressure (GPa) = 4.944775 2.939136 > Cell parameter : a (A) = 9.213920 9.207026 320,323c319,322 < Cell angle : alpha (o) = 94.751877 94.752345 < Cell angle : beta (o) = 94.752812 94.754100 < Cell angle : gamma (o) = 94.747072 94.747116 < Cell volume : (A**3) = 773.706301 771.975184 --- > Cell angle : alpha (o) = 94.751880 94.752346 > Cell angle : beta (o) = 94.752813 94.754100 > Cell angle : gamma (o) = 94.747079 94.747118 > Cell volume : (A**3) = 773.706206 771.975166 326,338c325,337 < Kinetic energy (eV) = 1.350909 1.353677 < Potential energy (eV) = -1538.362284 -1538.906212 < Total energy (eV) = -1537.011375 -1537.552535 < Temperature (K) = 298.602574 299.214326 < C/S temperature (K) = 0.476565 0.659334 < Pressure (GPa) = 4.643946 3.179921 < Cell parameter : a (A) = 9.217133 9.208470 < Cell parameter : b (A) = 9.216806 9.208205 < Cell parameter : c (A) = 9.217817 9.209024 < Cell angle : alpha (o) = 94.736595 94.750095 < Cell angle : beta (o) = 94.739127 94.751961 < Cell angle : gamma (o) = 94.729794 94.744641 < Cell volume : (A**3) = 774.585898 772.348143 --- > Kinetic energy (eV) = 1.350910 1.353672 > Potential energy (eV) = -1538.362014 -1538.906228 > Total energy (eV) = -1537.011104 -1537.552557 > Temperature (K) = 298.602675 299.213131 > C/S temperature (K) = 0.477071 0.658828 > Pressure (GPa) = 4.643786 3.179797 > 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) = 94.729807 94.744645 > Cell volume : (A**3) = 774.585747 772.348106 341,353c340,352 < Kinetic energy (eV) = 1.369742 1.355685 < Potential energy (eV) = -1539.559066 -1538.987819 < Total energy (eV) = -1538.189324 -1537.632133 < Temperature (K) = 302.765354 299.658204 < C/S temperature (K) = 0.519038 0.641797 < Pressure (GPa) = 3.721433 3.244869 < Cell parameter : a (A) = 9.219888 9.209897 < Cell parameter : b (A) = 9.219432 9.209608 < Cell parameter : c (A) = 9.220869 9.210504 < Cell angle : alpha (o) = 94.721404 94.746508 < Cell angle : beta (o) = 94.725777 94.748688 < Cell angle : gamma (o) = 94.713627 94.740765 < Cell volume : (A**3) = 775.349672 772.723334 --- > Kinetic energy (eV) = 1.369743 1.355680 > Potential energy (eV) = -1539.558833 -1538.987804 > Total energy (eV) = -1538.189091 -1537.632123 > Temperature (K) = 302.765445 299.657170 > C/S temperature (K) = 0.519048 0.641356 > Pressure (GPa) = 3.721544 3.244774 > Cell parameter : a (A) = 9.219886 9.209896 > 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) = 94.713639 94.740769 > Cell volume : (A**3) = 775.349518 772.723283 356,362c355,361 < Kinetic energy (eV) = 1.360729 1.356246 < Potential energy (eV) = -1540.936220 -1539.204308 < Total energy (eV) = -1539.575491 -1537.848062 < Temperature (K) = 300.773162 299.782089 < C/S temperature (K) = 0.762194 0.655174 < Pressure (GPa) = 2.798347 3.193056 < Cell parameter : a (A) = 9.222194 9.211263 --- > Kinetic energy (eV) = 1.360730 1.356241 > Potential energy (eV) = -1540.936104 -1539.204282 > Total energy (eV) = -1539.575374 -1537.848040 > Temperature (K) = 300.773354 299.781190 > C/S temperature (K) = 0.762247 0.654788 > Pressure (GPa) = 2.798495 3.192988 > Cell parameter : a (A) = 9.222193 9.211263 365,368c364,367 < Cell angle : alpha (o) = 94.715750 94.743091 < Cell angle : beta (o) = 94.720731 94.745582 < Cell angle : gamma (o) = 94.709718 94.737315 < Cell volume : (A**3) = 775.941465 773.080904 --- > Cell angle : alpha (o) = 94.715752 94.743093 > Cell angle : beta (o) = 94.720738 94.745583 > Cell angle : gamma (o) = 94.709723 94.737319 > Cell volume : (A**3) = 775.941334 773.080844 371,383c370,382 < Kinetic energy (eV) = 1.344287 1.355050 < Potential energy (eV) = -1540.670132 -1539.350890 < Total energy (eV) = -1539.325845 -1537.995840 < Temperature (K) = 297.138754 299.517755 < C/S temperature (K) = 0.671899 0.656847 < Pressure (GPa) = 1.860852 3.058252 < Cell parameter : a (A) = 9.224059 9.212543 < Cell parameter : b (A) = 9.223434 9.212193 < Cell parameter : c (A) = 9.224869 9.213209 < Cell angle : alpha (o) = 94.721167 94.740898 < Cell angle : beta (o) = 94.725998 94.743623 < Cell angle : gamma (o) = 94.717418 94.735325 < Cell volume : (A**3) = 776.369198 773.409734 --- > Kinetic energy (eV) = 1.344285 1.355046 > Potential energy (eV) = -1540.670120 -1539.350865 > Total energy (eV) = -1539.325834 -1537.995820 > Temperature (K) = 297.138434 299.516915 > C/S temperature (K) = 0.671768 0.656486 > Pressure (GPa) = 1.861063 3.058212 > Cell parameter : a (A) = 9.224059 9.212542 > Cell parameter : b (A) = 9.223433 9.212193 > Cell parameter : c (A) = 9.224869 9.213208 > Cell angle : alpha (o) = 94.721165 94.740900 > Cell angle : beta (o) = 94.726006 94.743626 > Cell angle : gamma (o) = 94.717414 94.735329 > Cell volume : (A**3) = 776.369098 773.409669 386,391c385,390 < Kinetic energy (eV) = 1.351527 1.354729 < Potential energy (eV) = -1539.989840 -1539.408976 < Total energy (eV) = -1538.638314 -1538.054247 < Temperature (K) = 298.739036 299.446962 < C/S temperature (K) = 0.645517 0.655817 < Pressure (GPa) = 0.626912 2.836384 --- > Kinetic energy (eV) = 1.351530 1.354726 > Potential energy (eV) = -1539.990010 -1539.408969 > Total energy (eV) = -1538.638480 -1538.054243 > Temperature (K) = 298.739822 299.446270 > C/S temperature (K) = 0.645921 0.655526 > Pressure (GPa) = 0.627179 2.836372 393c392 < Cell parameter : b (A) = 9.224624 9.213323 --- > Cell parameter : b (A) = 9.224622 9.213323 395,398c394,397 < Cell angle : alpha (o) = 94.735021 94.740364 < Cell angle : beta (o) = 94.739304 94.743231 < Cell angle : gamma (o) = 94.731953 94.735019 < Cell volume : (A**3) = 776.602996 773.700030 --- > Cell angle : alpha (o) = 94.735015 94.740365 > Cell angle : beta (o) = 94.739309 94.743233 > Cell angle : gamma (o) = 94.731942 94.735021 > Cell volume : (A**3) = 776.602942 773.699967 401,406c400,405 < Kinetic energy (eV) = 1.360524 1.355212 < Potential energy (eV) = -1540.582695 -1539.506786 < Total energy (eV) = -1539.222171 -1538.151574 < Temperature (K) = 300.727756 299.553695 < C/S temperature (K) = 0.550942 0.647077 < Pressure (GPa) = -0.620724 2.548302 --- > Kinetic energy (eV) = 1.360516 1.355209 > Potential energy (eV) = -1540.582671 -1539.506778 > Total energy (eV) = -1539.222155 -1538.151569 > Temperature (K) = 300.725948 299.552910 > C/S temperature (K) = 0.550479 0.646772 > Pressure (GPa) = -0.620461 2.548312 408c407 < Cell parameter : b (A) = 9.224867 9.214285 --- > Cell parameter : b (A) = 9.224866 9.214285 410,413c409,412 < Cell angle : alpha (o) = 94.751216 94.741269 < Cell angle : beta (o) = 94.754569 94.744175 < Cell angle : gamma (o) = 94.745995 94.735933 < Cell volume : (A**3) = 776.600101 773.941703 --- > Cell angle : alpha (o) = 94.751206 94.741268 > Cell angle : beta (o) = 94.754566 94.744178 > Cell angle : gamma (o) = 94.745982 94.735934 > Cell volume : (A**3) = 776.600094 773.941644 416,421c415,420 < Kinetic energy (eV) = 1.352639 1.355014 < Potential energy (eV) = -1540.947661 -1539.617623 < Total energy (eV) = -1539.595022 -1538.262609 < Temperature (K) = 298.984801 299.509934 < C/S temperature (K) = 0.488910 0.634911 < Pressure (GPa) = -1.327628 2.250716 --- > Kinetic energy (eV) = 1.352648 1.355012 > Potential energy (eV) = -1540.947384 -1539.617594 > Total energy (eV) = -1539.594735 -1538.262582 > Temperature (K) = 298.986972 299.509376 > C/S temperature (K) = 0.490239 0.634731 > Pressure (GPa) = -1.327443 2.250740 425,428c424,427 < Cell angle : alpha (o) = 94.761218 94.742803 < Cell angle : beta (o) = 94.763793 94.745684 < Cell angle : gamma (o) = 94.752617 94.737217 < Cell volume : (A**3) = 776.414416 774.131911 --- > Cell angle : alpha (o) = 94.761203 94.742802 > Cell angle : beta (o) = 94.763784 94.745686 > Cell angle : gamma (o) = 94.752604 94.737217 > Cell volume : (A**3) = 776.414443 774.131859 431,436c430,435 < Kinetic energy (eV) = 1.351634 1.354773 < Potential energy (eV) = -1540.912591 -1539.710121 < Total energy (eV) = -1539.560958 -1538.355348 < Temperature (K) = 298.762677 299.456559 < C/S temperature (K) = 0.486633 0.624319 < Pressure (GPa) = -1.307598 1.997230 --- > Kinetic energy (eV) = 1.351629 1.354770 > Potential energy (eV) = -1540.912424 -1539.710082 > Total energy (eV) = -1539.560795 -1538.355312 > Temperature (K) = 298.761637 299.455966 > C/S temperature (K) = 0.485662 0.624083 > Pressure (GPa) = -1.307470 1.997261 439,443c438,442 < Cell parameter : c (A) = 9.224689 9.216739 < Cell angle : alpha (o) = 94.760236 94.744048 < Cell angle : beta (o) = 94.762203 94.746864 < Cell angle : gamma (o) = 94.750499 94.738165 < Cell volume : (A**3) = 776.162201 774.276932 --- > Cell parameter : c (A) = 9.224689 9.216738 > Cell angle : alpha (o) = 94.760217 94.744046 > Cell angle : beta (o) = 94.762190 94.746865 > Cell angle : gamma (o) = 94.750486 94.738164 > Cell volume : (A**3) = 776.162250 774.276887 446,451c445,450 < Kinetic energy (eV) = 1.350027 1.354456 < Potential energy (eV) = -1540.744491 -1539.779079 < Total energy (eV) = -1539.394464 -1538.424622 < Temperature (K) = 298.407530 299.386623 < C/S temperature (K) = 0.631785 0.624817 < Pressure (GPa) = -0.508791 1.830585 --- > Kinetic energy (eV) = 1.349988 1.354451 > Potential energy (eV) = -1540.744692 -1539.779056 > Total energy (eV) = -1539.394704 -1538.424604 > Temperature (K) = 298.398971 299.385500 > C/S temperature (K) = 0.627567 0.624315 > Pressure (GPa) = -0.508838 1.830611 454,458c453,457 < Cell parameter : c (A) = 9.223905 9.217216 < Cell angle : alpha (o) = 94.750371 94.744470 < Cell angle : beta (o) = 94.752417 94.747234 < Cell angle : gamma (o) = 94.742325 94.738443 < Cell volume : (A**3) = 775.985917 774.390864 --- > Cell parameter : c (A) = 9.223904 9.217216 > Cell angle : alpha (o) = 94.750350 94.744466 > Cell angle : beta (o) = 94.752404 94.747234 > Cell angle : gamma (o) = 94.742314 94.738441 > Cell volume : (A**3) = 775.985977 774.390826 461,466c460,465 < Kinetic energy (eV) = 1.351763 1.354288 < Potential energy (eV) = -1540.540786 -1539.826685 < Total energy (eV) = -1539.189022 -1538.472397 < Temperature (K) = 298.791387 299.349421 < C/S temperature (K) = 0.580862 0.622070 < Pressure (GPa) = 0.604199 1.753920 --- > Kinetic energy (eV) = 1.351722 1.354281 > Potential energy (eV) = -1540.541482 -1539.826707 > Total energy (eV) = -1539.189760 -1538.472427 > Temperature (K) = 298.782125 299.347789 > C/S temperature (K) = 0.575113 0.621240 > Pressure (GPa) = 0.603874 1.753924 468c467 < Cell parameter : b (A) = 9.222120 9.216443 --- > Cell parameter : b (A) = 9.222120 9.216442 470,473c469,472 < Cell angle : alpha (o) = 94.737963 94.744063 < Cell angle : beta (o) = 94.741352 94.746867 < Cell angle : gamma (o) = 94.731700 94.738021 < Cell volume : (A**3) = 775.993128 774.491006 --- > Cell angle : alpha (o) = 94.737948 94.744058 > Cell angle : beta (o) = 94.741343 94.746866 > Cell angle : gamma (o) = 94.731699 94.738020 > Cell volume : (A**3) = 775.993161 774.490972 476,481c475,480 < Kinetic energy (eV) = 1.350698 1.354077 < Potential energy (eV) = -1540.487145 -1539.865536 < Total energy (eV) = -1539.136447 -1538.511459 < Temperature (K) = 298.555818 299.302739 < C/S temperature (K) = 0.549139 0.617780 < Pressure (GPa) = 1.462669 1.736380 --- > Kinetic energy (eV) = 1.350647 1.354067 > Potential energy (eV) = -1540.486673 -1539.865529 > Total energy (eV) = -1539.136026 -1538.511462 > Temperature (K) = 298.544594 299.300542 > C/S temperature (K) = 0.538007 0.616344 > Pressure (GPa) = 1.462440 1.736370 485,488c484,487 < Cell angle : alpha (o) = 94.728974 94.743176 < Cell angle : beta (o) = 94.733782 94.746097 < Cell angle : gamma (o) = 94.723178 94.737148 < Cell volume : (A**3) = 776.184915 774.590648 --- > Cell angle : alpha (o) = 94.728969 94.743171 > Cell angle : beta (o) = 94.733782 94.746096 > Cell angle : gamma (o) = 94.723192 94.737147 > Cell volume : (A**3) = 776.184910 774.590616 491,497c490,496 < Kinetic energy (eV) = 1.352231 1.353974 < Potential energy (eV) = -1540.233804 -1539.885995 < Total energy (eV) = -1538.881573 -1538.532021 < Temperature (K) = 298.894709 299.280070 < C/S temperature (K) = 0.567698 0.614997 < Pressure (GPa) = 1.931115 1.746533 < Cell parameter : a (A) = 9.224612 9.217670 --- > Kinetic energy (eV) = 1.352248 1.353966 > Potential energy (eV) = -1540.234062 -1539.886003 > Total energy (eV) = -1538.881814 -1538.532037 > Temperature (K) = 298.898508 299.278207 > C/S temperature (K) = 0.567972 0.613657 > Pressure (GPa) = 1.930562 1.746493 > Cell parameter : a (A) = 9.224611 9.217670 500,503c499,502 < Cell angle : alpha (o) = 94.726919 94.742272 < Cell angle : beta (o) = 94.731560 94.745290 < Cell angle : gamma (o) = 94.720924 94.736247 < Cell volume : (A**3) = 776.500094 774.696728 --- > Cell angle : alpha (o) = 94.726929 94.742268 > Cell angle : beta (o) = 94.731573 94.745289 > Cell angle : gamma (o) = 94.720950 94.736248 > Cell volume : (A**3) = 776.500035 774.696695 506,518c505,517 < Kinetic energy (eV) = 1.364434 1.354525 < Potential energy (eV) = -1540.685241 -1539.928061 < Total energy (eV) = -1539.320807 -1538.573536 < Temperature (K) = 301.592144 299.401758 < C/S temperature (K) = 0.827144 0.626163 < Pressure (GPa) = 1.587174 1.737427 < Cell parameter : a (A) = 9.226015 9.218109 < Cell parameter : b (A) = 9.225259 9.217632 < Cell parameter : c (A) = 9.226913 9.218890 < Cell angle : alpha (o) = 94.728547 94.741550 < Cell angle : beta (o) = 94.731503 94.744564 < Cell angle : gamma (o) = 94.722649 94.735531 < Cell volume : (A**3) = 776.837220 774.809385 --- > Kinetic energy (eV) = 1.364520 1.354521 > Potential energy (eV) = -1540.686219 -1539.928120 > Total energy (eV) = -1539.321700 -1538.573598 > Temperature (K) = 301.611010 299.400986 > C/S temperature (K) = 0.837368 0.625431 > Pressure (GPa) = 1.585643 1.737310 > Cell parameter : a (A) = 9.226013 9.218109 > Cell parameter : b (A) = 9.225258 9.217632 > Cell parameter : c (A) = 9.226914 9.218890 > Cell angle : alpha (o) = 94.728571 94.741548 > Cell angle : beta (o) = 94.731531 94.744565 > Cell angle : gamma (o) = 94.722674 94.735533 > Cell volume : (A**3) = 776.836972 774.809341 521,533c520,532 < Kinetic energy (eV) = 1.359224 1.354760 < Potential energy (eV) = -1541.436675 -1540.003491 < Total energy (eV) = -1540.077451 -1538.648732 < Temperature (K) = 300.440486 299.453695 < C/S temperature (K) = 0.790865 0.634398 < Pressure (GPa) = 0.479797 1.674132 < Cell parameter : a (A) = 9.226832 9.218545 < Cell parameter : b (A) = 9.226030 9.218052 < Cell parameter : c (A) = 9.227577 9.219325 < Cell angle : alpha (o) = 94.727552 94.740850 < Cell angle : beta (o) = 94.728223 94.743747 < Cell angle : gamma (o) = 94.722801 94.734895 < Cell volume : (A**3) = 777.031942 774.920513 --- > Kinetic energy (eV) = 1.359119 1.354751 > Potential energy (eV) = -1541.437237 -1540.003575 > Total energy (eV) = -1540.078117 -1538.648824 > Temperature (K) = 300.417244 299.451799 > C/S temperature (K) = 0.779672 0.633143 > Pressure (GPa) = 0.477685 1.673916 > Cell parameter : a (A) = 9.226828 9.218545 > Cell parameter : b (A) = 9.226027 9.218052 > Cell parameter : c (A) = 9.227578 9.219324 > Cell angle : alpha (o) = 94.727584 94.740849 > Cell angle : beta (o) = 94.728263 94.743750 > Cell angle : gamma (o) = 94.722812 94.734897 > Cell volume : (A**3) = 777.031356 774.920442 536,543c535,542 < Kinetic energy (eV) = 1.349443 1.354507 < Potential energy (eV) = -1541.442510 -1540.072016 < Total energy (eV) = -1540.093066 -1538.717509 < Temperature (K) = 298.278568 299.397736 < C/S temperature (K) = 0.532618 0.629551 < Pressure (GPa) = -0.446691 1.573150 < Cell parameter : a (A) = 9.226794 9.218938 < Cell parameter : b (A) = 9.226061 9.218434 --- > Kinetic energy (eV) = 1.349443 1.354498 > Potential energy (eV) = -1541.442551 -1540.072098 > Total energy (eV) = -1540.093109 -1538.717600 > Temperature (K) = 298.278449 299.395925 > C/S temperature (K) = 0.532647 0.628358 > Pressure (GPa) = -0.449106 1.572830 > Cell parameter : a (A) = 9.226787 9.218937 > Cell parameter : b (A) = 9.226057 9.218433 545,548c544,547 < Cell angle : alpha (o) = 94.723986 94.740047 < Cell angle : beta (o) = 94.723156 94.742766 < Cell angle : gamma (o) = 94.721107 94.734238 < Cell volume : (A**3) = 777.027398 775.020841 --- > Cell angle : alpha (o) = 94.724014 94.740048 > Cell angle : beta (o) = 94.723196 94.742771 > Cell angle : gamma (o) = 94.721110 94.734241 > Cell volume : (A**3) = 777.026393 775.020725 551,563c550,562 < Kinetic energy (eV) = 1.345674 1.354105 < Potential energy (eV) = -1540.934457 -1540.111218 < Total energy (eV) = -1539.588783 -1538.757113 < Temperature (K) = 297.445442 299.308996 < C/S temperature (K) = 0.512430 0.624228 < Pressure (GPa) = -0.527764 1.477853 < Cell parameter : a (A) = 9.226330 9.219274 < Cell parameter : b (A) = 9.225719 9.218765 < Cell parameter : c (A) = 9.226869 9.220034 < Cell angle : alpha (o) = 94.721154 94.739188 < Cell angle : beta (o) = 94.721274 94.741789 < Cell angle : gamma (o) = 94.719730 94.733579 < Cell volume : (A**3) = 776.924124 775.107354 --- > Kinetic energy (eV) = 1.345675 1.354097 > Potential energy (eV) = -1540.934501 -1540.111298 > Total energy (eV) = -1539.588826 -1538.757201 > Temperature (K) = 297.445622 299.307275 > C/S temperature (K) = 0.511671 0.623054 > Pressure (GPa) = -0.530628 1.477418 > Cell parameter : a (A) = 9.226322 9.219273 > Cell parameter : b (A) = 9.225714 9.218764 > Cell parameter : c (A) = 9.226866 9.220033 > Cell angle : alpha (o) = 94.721167 94.739190 > Cell angle : beta (o) = 94.721301 94.741795 > Cell angle : gamma (o) = 94.719744 94.733582 > Cell volume : (A**3) = 776.922655 775.107176 566,578c565,577 < Kinetic energy (eV) = 1.344946 1.353707 < Potential energy (eV) = -1540.058366 -1540.108920 < Total energy (eV) = -1538.713420 -1538.755213 < Temperature (K) = 297.284444 299.220972 < C/S temperature (K) = 0.701219 0.627575 < Pressure (GPa) = 0.014612 1.414325 < Cell parameter : a (A) = 9.226145 9.219573 < Cell parameter : b (A) = 9.225461 9.219056 < Cell parameter : c (A) = 9.226884 9.220331 < Cell angle : alpha (o) = 94.723547 94.738508 < Cell angle : beta (o) = 94.727721 94.741178 < Cell angle : gamma (o) = 94.721989 94.733075 < Cell volume : (A**3) = 776.874429 775.184183 --- > Kinetic energy (eV) = 1.344868 1.353696 > Potential energy (eV) = -1540.058836 -1540.109017 > Total energy (eV) = -1538.713968 -1538.755321 > Temperature (K) = 297.267160 299.218574 > C/S temperature (K) = 0.693245 0.626105 > Pressure (GPa) = 0.010852 1.413746 > Cell parameter : a (A) = 9.226136 9.219571 > Cell parameter : b (A) = 9.225455 9.219055 > Cell parameter : c (A) = 9.226875 9.220331 > Cell angle : alpha (o) = 94.723538 94.738509 > Cell angle : beta (o) = 94.727729 94.741184 > Cell angle : gamma (o) = 94.722028 94.733079 > Cell volume : (A**3) = 776.872375 775.183924 581,593c580,592 < Kinetic energy (eV) = 1.360527 1.353991 < Potential energy (eV) = -1539.830315 -1540.097312 < Total energy (eV) = -1538.469788 -1538.743320 < Temperature (K) = 300.728469 299.283784 < C/S temperature (K) = 0.715192 0.631226 < Pressure (GPa) = 0.123313 1.360490 < Cell parameter : a (A) = 9.226419 9.219858 < Cell parameter : b (A) = 9.225397 9.219320 < Cell parameter : c (A) = 9.227550 9.220632 < Cell angle : alpha (o) = 94.735683 94.738390 < Cell angle : beta (o) = 94.745362 94.741352 < Cell angle : gamma (o) = 94.732246 94.733040 < Cell volume : (A**3) = 776.898765 775.255624 --- > Kinetic energy (eV) = 1.360514 1.353980 > Potential energy (eV) = -1539.828721 -1540.097338 > Total energy (eV) = -1538.468207 -1538.743358 > Temperature (K) = 300.725674 299.281370 > C/S temperature (K) = 0.716316 0.629864 > Pressure (GPa) = 0.119436 1.359775 > Cell parameter : a (A) = 9.226409 9.219856 > Cell parameter : b (A) = 9.225389 9.219319 > Cell parameter : c (A) = 9.227536 9.220631 > Cell angle : alpha (o) = 94.735654 94.738390 > Cell angle : beta (o) = 94.745357 94.741358 > Cell angle : gamma (o) = 94.732312 94.733047 > Cell volume : (A**3) = 776.896005 775.255261 596,608c595,607 < Kinetic energy (eV) = 1.365023 1.354432 < Potential energy (eV) = -1540.811580 -1540.125882 < Total energy (eV) = -1539.446557 -1538.771450 < Temperature (K) = 301.722238 299.381322 < C/S temperature (K) = 0.829280 0.639148 < Pressure (GPa) = -0.138265 1.300545 < Cell parameter : a (A) = 9.226653 9.220130 < Cell parameter : b (A) = 9.225355 9.219561 < Cell parameter : c (A) = 9.228172 9.220934 < Cell angle : alpha (o) = 94.754936 94.739052 < Cell angle : beta (o) = 94.767594 94.742402 < Cell angle : gamma (o) = 94.748468 94.733657 < Cell volume : (A**3) = 776.895927 775.321236 --- > Kinetic energy (eV) = 1.364941 1.354419 > Potential energy (eV) = -1540.810009 -1540.125845 > Total energy (eV) = -1539.445068 -1538.771426 > Temperature (K) = 301.704190 299.378283 > C/S temperature (K) = 0.818503 0.637410 > Pressure (GPa) = -0.141989 1.299711 > Cell parameter : a (A) = 9.226642 9.220128 > Cell parameter : b (A) = 9.225344 9.219560 > Cell parameter : c (A) = 9.228155 9.220932 > Cell angle : alpha (o) = 94.754902 94.739051 > Cell angle : beta (o) = 94.767596 94.742407 > Cell angle : gamma (o) = 94.748556 94.733668 > Cell volume : (A**3) = 776.892478 775.320749 611,623c610,622 < Kinetic energy (eV) = 1.356601 1.354516 < Potential energy (eV) = -1541.357814 -1540.173264 < Total energy (eV) = -1540.001213 -1538.818748 < Temperature (K) = 299.860641 299.399758 < C/S temperature (K) = 0.839833 0.646867 < Pressure (GPa) = -0.118346 1.246018 < Cell parameter : a (A) = 9.226690 9.220382 < Cell parameter : b (A) = 9.225401 9.219786 < Cell parameter : c (A) = 9.228417 9.221222 < Cell angle : alpha (o) = 94.771346 94.740294 < Cell angle : beta (o) = 94.782775 94.743955 < Cell angle : gamma (o) = 94.761781 94.734739 < Cell volume : (A**3) = 776.867626 775.380713 --- > Kinetic energy (eV) = 1.356588 1.354502 > Potential energy (eV) = -1541.357877 -1540.173231 > Total energy (eV) = -1540.001289 -1538.818729 > Temperature (K) = 299.857791 299.396726 > C/S temperature (K) = 0.837947 0.645123 > Pressure (GPa) = -0.122188 1.245069 > Cell parameter : a (A) = 9.226677 9.220380 > Cell parameter : b (A) = 9.225387 9.219784 > Cell parameter : c (A) = 9.228396 9.221219 > Cell angle : alpha (o) = 94.771311 94.740291 > Cell angle : beta (o) = 94.782788 94.743960 > Cell angle : gamma (o) = 94.761884 94.734753 > Cell volume : (A**3) = 776.863489 775.380086 626,638c625,637 < Kinetic energy (eV) = 1.350542 1.354369 < Potential energy (eV) = -1541.108143 -1540.207889 < Total energy (eV) = -1539.757601 -1538.853521 < Temperature (K) = 298.521495 299.367229 < C/S temperature (K) = 0.788309 0.652105 < Pressure (GPa) = 0.121397 1.204368 < Cell parameter : a (A) = 9.226692 9.220616 < Cell parameter : b (A) = 9.225611 9.220002 < Cell parameter : c (A) = 9.228369 9.221486 < Cell angle : alpha (o) = 94.777666 94.741679 < Cell angle : beta (o) = 94.785634 94.745498 < Cell angle : gamma (o) = 94.765234 94.735868 < Cell volume : (A**3) = 776.865777 775.435715 --- > Kinetic energy (eV) = 1.350503 1.354354 > Potential energy (eV) = -1541.108408 -1540.207867 > Total energy (eV) = -1539.757905 -1538.853513 > Temperature (K) = 298.512705 299.363984 > C/S temperature (K) = 0.782981 0.650229 > Pressure (GPa) = 0.117611 1.203315 > Cell parameter : a (A) = 9.226678 9.220613 > Cell parameter : b (A) = 9.225595 9.219999 > Cell parameter : c (A) = 9.228343 9.221483 > Cell angle : alpha (o) = 94.777621 94.741674 > Cell angle : beta (o) = 94.785651 94.745504 > Cell angle : gamma (o) = 94.765345 94.735886 > Cell volume : (A**3) = 776.860935 775.434932 641,653c640,652 < Kinetic energy (eV) = 1.357331 1.354474 < Potential energy (eV) = -1540.917525 -1540.233234 < Total energy (eV) = -1539.560194 -1538.878759 < Temperature (K) = 300.022070 299.390616 < C/S temperature (K) = 0.784858 0.656846 < Pressure (GPa) = 0.374455 1.174660 < Cell parameter : a (A) = 9.226710 9.220833 < Cell parameter : b (A) = 9.225872 9.220211 < Cell parameter : c (A) = 9.228250 9.221728 < Cell angle : alpha (o) = 94.770716 94.742716 < Cell angle : beta (o) = 94.776018 94.746588 < Cell angle : gamma (o) = 94.756303 94.736598 < Cell volume : (A**3) = 776.910972 775.488403 --- > Kinetic energy (eV) = 1.357196 1.354455 > Potential energy (eV) = -1540.918575 -1540.233250 > Total energy (eV) = -1539.561379 -1538.878794 > Temperature (K) = 299.992137 299.386418 > C/S temperature (K) = 0.769145 0.654476 > Pressure (GPa) = 0.371459 1.173539 > Cell parameter : a (A) = 9.226695 9.220830 > Cell parameter : b (A) = 9.225855 9.220208 > Cell parameter : c (A) = 9.228218 9.221723 > Cell angle : alpha (o) = 94.770654 94.742709 > Cell angle : beta (o) = 94.776030 94.746595 > Cell angle : gamma (o) = 94.756420 94.736619 > Cell volume : (A**3) = 776.905503 775.487452 656,668c655,667 < Kinetic energy (eV) = 1.357416 1.354576 < Potential energy (eV) = -1541.270353 -1540.268996 < Total energy (eV) = -1539.912937 -1538.914420 < Temperature (K) = 300.040869 299.413039 < C/S temperature (K) = 0.833996 0.662955 < Pressure (GPa) = 0.651858 1.156499 < Cell parameter : a (A) = 9.226807 9.221039 < Cell parameter : b (A) = 9.226086 9.220414 < Cell parameter : c (A) = 9.228371 9.221957 < Cell angle : alpha (o) = 94.755813 94.743167 < Cell angle : beta (o) = 94.760725 94.747076 < Cell angle : gamma (o) = 94.741746 94.736776 < Cell volume : (A**3) = 777.002976 775.540630 --- > Kinetic energy (eV) = 1.357402 1.354557 > Potential energy (eV) = -1541.270655 -1540.269022 > Total energy (eV) = -1539.913253 -1538.914465 > Temperature (K) = 300.037672 299.408875 > C/S temperature (K) = 0.833670 0.660655 > Pressure (GPa) = 0.650286 1.155363 > Cell parameter : a (A) = 9.226793 9.221036 > Cell parameter : b (A) = 9.226069 9.220410 > Cell parameter : c (A) = 9.228334 9.221951 > Cell angle : alpha (o) = 94.755729 94.743158 > Cell angle : beta (o) = 94.760726 94.747082 > Cell angle : gamma (o) = 94.741876 94.736801 > Cell volume : (A**3) = 776.997094 775.539509 671,683c670,682 < Kinetic energy (eV) = 1.349973 1.354422 < Potential energy (eV) = -1541.058478 -1540.295312 < Total energy (eV) = -1539.708505 -1538.940890 < Temperature (K) = 298.395537 299.379122 < C/S temperature (K) = 0.826469 0.668406 < Pressure (GPa) = 0.785980 1.143951 < Cell parameter : a (A) = 9.227191 9.221244 < Cell parameter : b (A) = 9.226396 9.220613 < Cell parameter : c (A) = 9.228869 9.222187 < Cell angle : alpha (o) = 94.744370 94.743207 < Cell angle : beta (o) = 94.750970 94.747206 < Cell angle : gamma (o) = 94.733091 94.736653 < Cell volume : (A**3) = 777.140187 775.593948 --- > Kinetic energy (eV) = 1.349903 1.354402 > Potential energy (eV) = -1541.058344 -1540.295333 > Total energy (eV) = -1539.708441 -1538.940931 > Temperature (K) = 298.380048 299.374581 > C/S temperature (K) = 0.818536 0.665917 > Pressure (GPa) = 0.785144 1.142825 > Cell parameter : a (A) = 9.227178 9.221240 > Cell parameter : b (A) = 9.226378 9.220609 > Cell parameter : c (A) = 9.228827 9.222181 > Cell angle : alpha (o) = 94.744263 94.743195 > Cell angle : beta (o) = 94.750959 94.747211 > Cell angle : gamma (o) = 94.733242 94.736682 > Cell volume : (A**3) = 777.134118 775.592663 686,698c685,697 < Kinetic energy (eV) = 1.352429 1.354358 < Potential energy (eV) = -1540.592649 -1540.304904 < Total energy (eV) = -1539.240220 -1538.950546 < Temperature (K) = 298.938442 299.364907 < C/S temperature (K) = 0.739726 0.670706 < Pressure (GPa) = 0.201720 1.113407 < Cell parameter : a (A) = 9.227685 9.221452 < Cell parameter : b (A) = 9.226749 9.220811 < Cell parameter : c (A) = 9.229307 9.222417 < Cell angle : alpha (o) = 94.742843 94.743196 < Cell angle : beta (o) = 94.752485 94.747376 < Cell angle : gamma (o) = 94.736117 94.736636 < Cell volume : (A**3) = 777.244770 775.647201 --- > Kinetic energy (eV) = 1.352417 1.354338 > Potential energy (eV) = -1540.593443 -1540.304949 > Total energy (eV) = -1539.241026 -1538.950611 > Temperature (K) = 298.935767 299.360426 > C/S temperature (K) = 0.738382 0.668255 > Pressure (GPa) = 0.200669 1.112284 > Cell parameter : a (A) = 9.227674 9.221448 > Cell parameter : b (A) = 9.226730 9.220807 > Cell parameter : c (A) = 9.229264 9.222409 > Cell angle : alpha (o) = 94.742723 94.743179 > Cell angle : beta (o) = 94.752471 94.747381 > Cell angle : gamma (o) = 94.736295 94.736670 > Cell volume : (A**3) = 777.238542 775.645755 701,713c700,712 < Kinetic energy (eV) = 1.360925 1.354563 < Potential energy (eV) = -1540.938524 -1540.324704 < Total energy (eV) = -1539.577599 -1538.970141 < Temperature (K) = 300.816356 299.410265 < C/S temperature (K) = 0.709570 0.671921 < Pressure (GPa) = -0.899146 1.050601 < Cell parameter : a (A) = 9.227702 9.221648 < Cell parameter : b (A) = 9.226790 9.220998 < Cell parameter : c (A) = 9.228906 9.222620 < Cell angle : alpha (o) = 94.749308 94.743387 < Cell angle : beta (o) = 94.760815 94.747796 < Cell angle : gamma (o) = 94.747894 94.736987 < Cell volume : (A**3) = 777.182925 775.695192 --- > Kinetic energy (eV) = 1.360882 1.354542 > Potential energy (eV) = -1540.939147 -1540.324768 > Total energy (eV) = -1539.578265 -1538.970226 > Temperature (K) = 300.806860 299.405627 > C/S temperature (K) = 0.705654 0.669424 > Pressure (GPa) = -0.899600 1.049499 > Cell parameter : a (A) = 9.227690 9.221643 > Cell parameter : b (A) = 9.226770 9.220993 > Cell parameter : c (A) = 9.228862 9.222611 > Cell angle : alpha (o) = 94.749187 94.743367 > Cell angle : beta (o) = 94.760800 94.747800 > Cell angle : gamma (o) = 94.748084 94.737026 > Cell volume : (A**3) = 777.176553 775.693593 716,728c715,727 < Kinetic energy (eV) = 1.355353 1.354587 < Potential energy (eV) = -1541.369611 -1540.356368 < Total energy (eV) = -1540.014258 -1539.001781 < Temperature (K) = 299.584853 299.415555 < C/S temperature (K) = 0.798360 0.675752 < Pressure (GPa) = -1.616158 0.970100 < Cell parameter : a (A) = 9.226997 9.221810 < Cell parameter : b (A) = 9.226289 9.221159 < Cell parameter : c (A) = 9.227639 9.222772 < Cell angle : alpha (o) = 94.756091 94.743772 < Cell angle : beta (o) = 94.766632 94.748367 < Cell angle : gamma (o) = 94.758428 94.737637 < Cell volume : (A**3) = 776.946014 775.733096 --- > Kinetic energy (eV) = 1.355368 1.354567 > Potential energy (eV) = -1541.369961 -1540.356440 > Total energy (eV) = -1540.014593 -1539.001873 > Temperature (K) = 299.588100 299.411156 > C/S temperature (K) = 0.800446 0.673394 > Pressure (GPa) = -1.616154 0.969032 > Cell parameter : a (A) = 9.226984 9.221805 > Cell parameter : b (A) = 9.226269 9.221153 > Cell parameter : c (A) = 9.227596 9.222762 > Cell angle : alpha (o) = 94.755970 94.743749 > Cell angle : beta (o) = 94.766609 94.748370 > Cell angle : gamma (o) = 94.758613 94.737680 > Cell volume : (A**3) = 776.939625 775.731351 731,743c730,742 < Kinetic energy (eV) = 1.345554 1.354322 < Potential energy (eV) = -1540.904907 -1540.372502 < Total energy (eV) = -1539.559353 -1539.018180 < Temperature (K) = 297.418866 299.356829 < C/S temperature (K) = 0.692607 0.676248 < Pressure (GPa) = -1.744942 0.890628 < Cell parameter : a (A) = 9.225794 9.221927 < Cell parameter : b (A) = 9.225279 9.221280 < Cell parameter : c (A) = 9.226134 9.222871 < Cell angle : alpha (o) = 94.757173 94.744166 < Cell angle : beta (o) = 94.765064 94.748858 < Cell angle : gamma (o) = 94.760280 94.738303 < Cell volume : (A**3) = 776.631311 775.759514 --- > Kinetic energy (eV) = 1.345649 1.354305 > Potential energy (eV) = -1540.904490 -1540.372560 > Total energy (eV) = -1539.558842 -1539.018255 > Temperature (K) = 297.439760 299.353174 > C/S temperature (K) = 0.701057 0.674208 > Pressure (GPa) = -1.745760 0.889566 > Cell parameter : a (A) = 9.225781 9.221922 > Cell parameter : b (A) = 9.225259 9.221274 > Cell parameter : c (A) = 9.226091 9.222860 > Cell angle : alpha (o) = 94.757049 94.744140 > Cell angle : beta (o) = 94.765027 94.748860 > Cell angle : gamma (o) = 94.760455 94.738350 > Cell volume : (A**3) = 776.624865 775.757631 746,758c745,757 < Kinetic energy (eV) = 1.354365 1.354323 < Potential energy (eV) = -1540.388469 -1540.372958 < Total energy (eV) = -1539.034104 -1539.018635 < Temperature (K) = 299.366444 299.357104 < C/S temperature (K) = 0.605842 0.674236 < Pressure (GPa) = -1.270819 0.829189 < Cell parameter : a (A) = 9.224496 9.222000 < Cell parameter : b (A) = 9.223982 9.221357 < Cell parameter : c (A) = 9.225030 9.222933 < Cell angle : alpha (o) = 94.751471 94.744374 < Cell angle : beta (o) = 94.756694 94.749082 < Cell angle : gamma (o) = 94.752568 94.738711 < Cell volume : (A**3) = 776.346973 775.776298 --- > Kinetic energy (eV) = 1.354356 1.354307 > Potential energy (eV) = -1540.387753 -1540.372994 > Total energy (eV) = -1539.033398 -1539.018687 > Temperature (K) = 299.364340 299.353493 > C/S temperature (K) = 0.604745 0.672223 > Pressure (GPa) = -1.271718 0.828132 > Cell parameter : a (A) = 9.224482 9.221995 > Cell parameter : b (A) = 9.223961 9.221351 > Cell parameter : c (A) = 9.224986 9.222920 > Cell angle : alpha (o) = 94.751351 94.744346 > Cell angle : beta (o) = 94.756645 94.749082 > Cell angle : gamma (o) = 94.752744 94.738761 > Cell volume : (A**3) = 776.340337 775.774280 761,773c760,772 < Kinetic energy (eV) = 1.363729 1.354584 < Potential energy (eV) = -1541.051392 -1540.391803 < Total energy (eV) = -1539.687663 -1539.037219 < Temperature (K) = 301.436245 299.414858 < C/S temperature (K) = 0.800825 0.677753 < Pressure (GPa) = -0.410302 0.794921 < Cell parameter : a (A) = 9.223594 9.222044 < Cell parameter : b (A) = 9.222876 9.221399 < Cell parameter : c (A) = 9.224800 9.222984 < Cell angle : alpha (o) = 94.744634 94.744382 < Cell angle : beta (o) = 94.748976 94.749079 < Cell angle : gamma (o) = 94.741196 94.738780 < Cell volume : (A**3) = 776.190689 775.787809 --- > Kinetic energy (eV) = 1.363717 1.354568 > Potential energy (eV) = -1541.049636 -1540.391789 > Total energy (eV) = -1539.685919 -1539.037221 > Temperature (K) = 301.433628 299.411274 > C/S temperature (K) = 0.800314 0.675781 > Pressure (GPa) = -0.409863 0.793905 > Cell parameter : a (A) = 9.223581 9.222039 > Cell parameter : b (A) = 9.222854 9.221392 > Cell parameter : c (A) = 9.224756 9.222971 > Cell angle : alpha (o) = 94.744521 94.744351 > Cell angle : beta (o) = 94.748930 94.749078 > Cell angle : gamma (o) = 94.741377 94.738834 > Cell volume : (A**3) = 776.184006 775.785661 776,788c775,787 < Kinetic energy (eV) = 1.356523 1.354637 < Potential energy (eV) = -1541.522577 -1540.422365 < Total energy (eV) = -1540.166054 -1539.067728 < Temperature (K) = 299.843471 299.426442 < C/S temperature (K) = 0.892764 0.683564 < Pressure (GPa) = 0.390758 0.783998 < Cell parameter : a (A) = 9.223358 9.222080 < Cell parameter : b (A) = 9.222469 9.221428 < Cell parameter : c (A) = 9.225296 9.223047 < Cell angle : alpha (o) = 94.742839 94.744340 < Cell angle : beta (o) = 94.748778 94.749071 < Cell angle : gamma (o) = 94.733687 94.738642 < Cell volume : (A**3) = 776.190120 775.798682 --- > Kinetic energy (eV) = 1.356565 1.354622 > Potential energy (eV) = -1541.520757 -1540.422302 > Total energy (eV) = -1540.164192 -1539.067680 > Temperature (K) = 299.852772 299.423207 > C/S temperature (K) = 0.896732 0.681753 > Pressure (GPa) = 0.391834 0.783039 > Cell parameter : a (A) = 9.223345 9.222074 > Cell parameter : b (A) = 9.222447 9.221421 > Cell parameter : c (A) = 9.225255 9.223033 > Cell angle : alpha (o) = 94.742741 94.744308 > Cell angle : beta (o) = 94.748759 94.749070 > Cell angle : gamma (o) = 94.733868 94.738700 > Cell volume : (A**3) = 776.183609 775.796417 791,803c790,802 < Kinetic energy (eV) = 1.350259 1.354521 < Potential energy (eV) = -1541.247039 -1540.444067 < Total energy (eV) = -1539.896779 -1539.089545 < Temperature (K) = 298.458880 299.400980 < C/S temperature (K) = 0.792973 0.686443 < Pressure (GPa) = 0.940624 0.787997 < Cell parameter : a (A) = 9.223767 9.222124 < Cell parameter : b (A) = 9.222940 9.221468 < Cell parameter : c (A) = 9.226067 9.223126 < Cell angle : alpha (o) = 94.747160 94.744414 < Cell angle : beta (o) = 94.755315 94.749235 < Cell angle : gamma (o) = 94.733894 94.738517 < Cell volume : (A**3) = 776.315217 775.812275 --- > Kinetic energy (eV) = 1.350507 1.354514 > Potential energy (eV) = -1541.247041 -1540.444006 > Total energy (eV) = -1539.896535 -1539.089492 > Temperature (K) = 298.513550 299.399268 > C/S temperature (K) = 0.819272 0.685372 > Pressure (GPa) = 0.941435 0.787084 > Cell parameter : a (A) = 9.223753 9.222118 > Cell parameter : b (A) = 9.222916 9.221460 > Cell parameter : c (A) = 9.226031 9.223112 > Cell angle : alpha (o) = 94.747086 94.744381 > Cell angle : beta (o) = 94.755334 94.749234 > Cell angle : gamma (o) = 94.734056 94.738578 > Cell volume : (A**3) = 776.308881 775.809902 806,818c805,817 < Kinetic energy (eV) = 1.353431 1.354493 < Potential energy (eV) = -1540.907995 -1540.455962 < Total energy (eV) = -1539.554564 -1539.101469 < Temperature (K) = 299.159861 299.394797 < C/S temperature (K) = 0.714987 0.687175 < Pressure (GPa) = 0.992085 0.793046 < Cell parameter : a (A) = 9.224559 9.222187 < Cell parameter : b (A) = 9.224013 9.221533 < Cell parameter : c (A) = 9.226711 9.223218 < Cell angle : alpha (o) = 94.754208 94.744665 < Cell angle : beta (o) = 94.762320 94.749570 < Cell angle : gamma (o) = 94.740391 94.738565 < Cell volume : (A**3) = 776.501083 775.829937 --- > Kinetic energy (eV) = 1.353497 1.354488 > Potential energy (eV) = -1540.909487 -1540.455941 > Total energy (eV) = -1539.555990 -1539.101454 > Temperature (K) = 299.174580 299.393507 > C/S temperature (K) = 0.722230 0.686317 > Pressure (GPa) = 0.993551 0.792195 > Cell parameter : a (A) = 9.224543 9.222181 > Cell parameter : b (A) = 9.223989 9.221525 > Cell parameter : c (A) = 9.226680 9.223204 > Cell angle : alpha (o) = 94.754152 94.744631 > Cell angle : beta (o) = 94.762364 94.749571 > Cell angle : gamma (o) = 94.740505 94.738627 > Cell volume : (A**3) = 776.494930 775.827467 821,833c820,832 < Kinetic energy (eV) = 1.355884 1.354528 < Potential energy (eV) = -1540.959407 -1540.468548 < Total energy (eV) = -1539.603523 -1539.114020 < Temperature (K) = 299.702105 299.402480 < C/S temperature (K) = 0.795563 0.689885 < Pressure (GPa) = 0.359042 0.782064 < Cell parameter : a (A) = 9.225189 9.222262 < Cell parameter : b (A) = 9.224886 9.221617 < Cell parameter : c (A) = 9.226910 9.223311 < Cell angle : alpha (o) = 94.756996 94.744974 < Cell angle : beta (o) = 94.762790 94.749901 < Cell angle : gamma (o) = 94.745681 94.738743 < Cell volume : (A**3) = 776.633765 775.850033 --- > Kinetic energy (eV) = 1.355855 1.354522 > Potential energy (eV) = -1540.960022 -1540.468543 > Total energy (eV) = -1539.604168 -1539.114021 > Temperature (K) = 299.695691 299.401062 > C/S temperature (K) = 0.795271 0.689041 > Pressure (GPa) = 0.362787 0.781327 > Cell parameter : a (A) = 9.225171 9.222255 > Cell parameter : b (A) = 9.224863 9.221608 > Cell parameter : c (A) = 9.226884 9.223296 > Cell angle : alpha (o) = 94.756930 94.744939 > Cell angle : beta (o) = 94.762826 94.749902 > Cell angle : gamma (o) = 94.745729 94.738805 > Cell volume : (A**3) = 776.628070 775.847482 836,848c835,847 < Kinetic energy (eV) = 1.351511 1.354455 < Potential energy (eV) = -1540.829994 -1540.477364 < Total energy (eV) = -1539.478483 -1539.122910 < Temperature (K) = 298.735632 299.386215 < C/S temperature (K) = 0.725675 0.690758 < Pressure (GPa) = -0.510799 0.750544 < Cell parameter : a (A) = 9.225166 9.222333 < Cell parameter : b (A) = 9.224846 9.221696 < Cell parameter : c (A) = 9.226609 9.223391 < Cell angle : alpha (o) = 94.752091 94.745147 < Cell angle : beta (o) = 94.755931 94.750048 < Cell angle : gamma (o) = 94.743776 94.738866 < Cell volume : (A**3) = 776.620023 775.868813 --- > Kinetic energy (eV) = 1.351517 1.354448 > Potential energy (eV) = -1540.828474 -1540.477322 > Total energy (eV) = -1539.476957 -1539.122873 > Temperature (K) = 298.736900 299.384863 > C/S temperature (K) = 0.727714 0.689984 > Pressure (GPa) = -0.505354 0.749957 > Cell parameter : a (A) = 9.225149 9.222326 > Cell parameter : b (A) = 9.224825 9.221687 > Cell parameter : c (A) = 9.226587 9.223376 > Cell angle : alpha (o) = 94.751983 94.745111 > Cell angle : beta (o) = 94.755925 94.750049 > Cell angle : gamma (o) = 94.743763 94.738926 > Cell volume : (A**3) = 776.615202 775.866207 851,863c850,862 < Kinetic energy (eV) = 1.356481 1.354503 < Potential energy (eV) = -1540.726079 -1540.483286 < Total energy (eV) = -1539.369598 -1539.128783 < Temperature (K) = 299.834123 299.396880 < C/S temperature (K) = 0.663403 0.690106 < Pressure (GPa) = -1.049490 0.707827 < Cell parameter : a (A) = 9.224495 9.222384 < Cell parameter : b (A) = 9.223946 9.221749 < Cell parameter : c (A) = 9.226035 9.223454 < Cell angle : alpha (o) = 94.743542 94.745109 < Cell angle : beta (o) = 94.746580 94.749965 < Cell angle : gamma (o) = 94.736099 94.738800 < Cell volume : (A**3) = 776.471168 775.883155 --- > Kinetic energy (eV) = 1.356506 1.354497 > Potential energy (eV) = -1540.725805 -1540.483238 > Total energy (eV) = -1539.369300 -1539.128741 > Temperature (K) = 299.839575 299.395689 > C/S temperature (K) = 0.663181 0.689346 > Pressure (GPa) = -1.044841 0.707363 > Cell parameter : a (A) = 9.224483 9.222377 > Cell parameter : b (A) = 9.223927 9.221740 > Cell parameter : c (A) = 9.226017 9.223439 > Cell angle : alpha (o) = 94.743391 94.745070 > Cell angle : beta (o) = 94.746522 94.749965 > Cell angle : gamma (o) = 94.736047 94.738857 > Cell volume : (A**3) = 776.467311 775.880519 866,878c865,877 < Kinetic energy (eV) = 1.359494 1.354619 < Potential energy (eV) = -1541.185801 -1540.499624 < Total energy (eV) = -1539.826307 -1539.145005 < Temperature (K) = 300.500129 299.422537 < C/S temperature (K) = 0.807982 0.692848 < Pressure (GPa) = -1.077607 0.666483 < Cell parameter : a (A) = 9.223660 9.222414 < Cell parameter : b (A) = 9.222862 9.221775 < Cell parameter : c (A) = 9.225323 9.223497 < Cell angle : alpha (o) = 94.737982 94.744943 < Cell angle : beta (o) = 94.740857 94.749754 < Cell angle : gamma (o) = 94.730066 94.738597 < Cell volume : (A**3) = 776.271090 775.892177 --- > Kinetic energy (eV) = 1.359467 1.354613 > Potential energy (eV) = -1541.186504 -1540.499593 > Total energy (eV) = -1539.827037 -1539.144980 > Temperature (K) = 300.494184 299.421236 > C/S temperature (K) = 0.806387 0.692068 > Pressure (GPa) = -1.074065 0.666112 > Cell parameter : a (A) = 9.223653 9.222407 > Cell parameter : b (A) = 9.222845 9.221766 > Cell parameter : c (A) = 9.225306 9.223482 > Cell angle : alpha (o) = 94.737816 94.744901 > Cell angle : beta (o) = 94.740772 94.749752 > Cell angle : gamma (o) = 94.729997 94.738651 > Cell volume : (A**3) = 776.267969 775.889530 881,893c880,892 < Kinetic energy (eV) = 1.354499 1.354616 < Potential energy (eV) = -1541.284691 -1540.517466 < Total energy (eV) = -1539.930192 -1539.162850 < Temperature (K) = 299.396032 299.421934 < C/S temperature (K) = 0.889578 0.697319 < Pressure (GPa) = -0.814962 0.632961 < Cell parameter : a (A) = 9.223119 9.222430 < Cell parameter : b (A) = 9.222203 9.221785 < Cell parameter : c (A) = 9.224517 9.223521 < Cell angle : alpha (o) = 94.738651 94.744800 < Cell angle : beta (o) = 94.742270 94.749583 < Cell angle : gamma (o) = 94.732875 94.738467 < Cell volume : (A**3) = 776.096196 775.896813 --- > Kinetic energy (eV) = 1.354660 1.354614 > Potential energy (eV) = -1541.283748 -1540.517415 > Total energy (eV) = -1539.929089 -1539.162801 > Temperature (K) = 299.431551 299.421470 > C/S temperature (K) = 0.908622 0.696989 > Pressure (GPa) = -0.810788 0.632692 > Cell parameter : a (A) = 9.223116 9.222423 > Cell parameter : b (A) = 9.222188 9.221776 > Cell parameter : c (A) = 9.224500 9.223505 > Cell angle : alpha (o) = 94.738491 94.744755 > Cell angle : beta (o) = 94.742177 94.749579 > Cell angle : gamma (o) = 94.732804 94.738518 > Cell volume : (A**3) = 776.093755 775.894171 896,908c895,907 < Kinetic energy (eV) = 1.354982 1.354624 < Potential energy (eV) = -1541.138992 -1540.531278 < Total energy (eV) = -1539.784010 -1539.176653 < Temperature (K) = 299.502809 299.423731 < C/S temperature (K) = 0.842495 0.700545 < Pressure (GPa) = -0.500646 0.607865 < Cell parameter : a (A) = 9.222910 9.222441 < Cell parameter : b (A) = 9.222073 9.221791 < Cell parameter : c (A) = 9.223770 9.223526 < Cell angle : alpha (o) = 94.743740 94.744777 < Cell angle : beta (o) = 94.749407 94.749580 < Cell angle : gamma (o) = 94.743502 94.738579 < Cell volume : (A**3) = 775.976628 775.898587 --- > Kinetic energy (eV) = 1.355055 1.354624 > Potential energy (eV) = -1541.136478 -1540.531172 > Total energy (eV) = -1539.781423 -1539.176548 > Temperature (K) = 299.519011 299.423638 > C/S temperature (K) = 0.851826 0.700430 > Pressure (GPa) = -0.495740 0.607711 > Cell parameter : a (A) = 9.222910 9.222434 > Cell parameter : b (A) = 9.222063 9.221782 > Cell parameter : c (A) = 9.223756 9.223511 > Cell angle : alpha (o) = 94.743594 94.744729 > Cell angle : beta (o) = 94.749304 94.749573 > Cell angle : gamma (o) = 94.743434 94.738627 > Cell volume : (A**3) = 775.975005 775.895967 911,923c910,922 < Kinetic energy (eV) = 1.353599 1.354602 < Potential energy (eV) = -1541.075432 -1540.543107 < Total energy (eV) = -1539.721833 -1539.188505 < Temperature (K) = 299.197170 299.418806 < C/S temperature (K) = 0.789955 0.702489 < Pressure (GPa) = -0.292826 0.588338 < Cell parameter : a (A) = 9.222803 9.222448 < Cell parameter : b (A) = 9.222136 9.221799 < Cell parameter : c (A) = 9.223286 9.223521 < Cell angle : alpha (o) = 94.748401 94.744855 < Cell angle : beta (o) = 94.756388 94.749728 < Cell angle : gamma (o) = 94.752498 94.738881 < Cell volume : (A**3) = 775.906683 775.898763 --- > Kinetic energy (eV) = 1.353648 1.354603 > Potential energy (eV) = -1541.073777 -1540.542968 > Total energy (eV) = -1539.720129 -1539.188365 > Temperature (K) = 299.207876 299.418947 > C/S temperature (K) = 0.791591 0.702412 > Pressure (GPa) = -0.288919 0.588272 > Cell parameter : a (A) = 9.222804 9.222442 > Cell parameter : b (A) = 9.222131 9.221790 > Cell parameter : c (A) = 9.223276 9.223506 > Cell angle : alpha (o) = 94.748270 94.744806 > Cell angle : beta (o) = 94.756263 94.749719 > Cell angle : gamma (o) = 94.752431 94.738927 > Cell volume : (A**3) = 775.905884 775.896183 926,938c925,937 < Kinetic energy (eV) = 1.352631 1.354560 < Potential energy (eV) = -1540.829100 -1540.549192 < Total energy (eV) = -1539.476470 -1539.194632 < Temperature (K) = 298.983065 299.409535 < C/S temperature (K) = 0.793475 0.704424 < Pressure (GPa) = -0.308642 0.569291 < Cell parameter : a (A) = 9.222577 9.222451 < Cell parameter : b (A) = 9.221875 9.221800 < Cell parameter : c (A) = 9.223165 9.223513 < Cell angle : alpha (o) = 94.748649 94.744936 < Cell angle : beta (o) = 94.757418 94.749891 < Cell angle : gamma (o) = 94.750832 94.739136 < Cell volume : (A**3) = 775.855926 775.897852 --- > Kinetic energy (eV) = 1.352610 1.354560 > Potential energy (eV) = -1540.830261 -1540.549080 > Total energy (eV) = -1539.477651 -1539.194520 > Temperature (K) = 298.978421 299.409574 > C/S temperature (K) = 0.789262 0.704260 > Pressure (GPa) = -0.307288 0.569255 > Cell parameter : a (A) = 9.222576 9.222445 > Cell parameter : b (A) = 9.221871 9.221791 > Cell parameter : c (A) = 9.223160 9.223498 > Cell angle : alpha (o) = 94.748530 94.744886 > Cell angle : beta (o) = 94.757269 94.749879 > Cell angle : gamma (o) = 94.750763 94.739179 > Cell volume : (A**3) = 775.855594 775.895319 941,953c940,952 < Kinetic energy (eV) = 1.356120 1.354593 < Potential energy (eV) = -1540.721777 -1540.552788 < Total energy (eV) = -1539.365657 -1539.198195 < Temperature (K) = 299.754420 299.416720 < C/S temperature (K) = 0.847431 0.707404 < Pressure (GPa) = -0.451090 0.548084 < Cell parameter : a (A) = 9.222084 9.222444 < Cell parameter : b (A) = 9.221036 9.221784 < Cell parameter : c (A) = 9.223288 9.223509 < Cell angle : alpha (o) = 94.743309 94.744902 < Cell angle : beta (o) = 94.751234 94.749919 < Cell angle : gamma (o) = 94.736791 94.739087 < Cell volume : (A**3) = 775.785935 775.895520 --- > Kinetic energy (eV) = 1.356162 1.354594 > Potential energy (eV) = -1540.723488 -1540.552714 > Total energy (eV) = -1539.367327 -1539.198120 > Temperature (K) = 299.763539 299.416949 > C/S temperature (K) = 0.851518 0.707328 > Pressure (GPa) = -0.450993 0.548050 > Cell parameter : a (A) = 9.222083 9.222437 > Cell parameter : b (A) = 9.221032 9.221775 > Cell parameter : c (A) = 9.223287 9.223494 > Cell angle : alpha (o) = 94.743199 94.744851 > Cell angle : beta (o) = 94.751083 94.749904 > Cell angle : gamma (o) = 94.736733 94.739128 > Cell volume : (A**3) = 775.785694 775.893036 956,968c955,967 < Kinetic energy (eV) = 1.358083 1.354664 < Potential energy (eV) = -1540.866643 -1540.559193 < Total energy (eV) = -1539.508560 -1539.204529 < Temperature (K) = 300.188155 299.432464 < C/S temperature (K) = 0.888857 0.711107 < Pressure (GPa) = -0.348081 0.529848 < Cell parameter : a (A) = 9.221419 9.222423 < Cell parameter : b (A) = 9.220021 9.221748 < Cell parameter : c (A) = 9.223488 9.223508 < Cell angle : alpha (o) = 94.734448 94.744689 < Cell angle : beta (o) = 94.741720 94.749752 < Cell angle : gamma (o) = 94.716791 94.738632 < Cell volume : (A**3) = 775.708602 775.891705 --- > Kinetic energy (eV) = 1.358023 1.354664 > Potential energy (eV) = -1540.868537 -1540.559159 > Total energy (eV) = -1539.510513 -1539.204496 > Temperature (K) = 300.175010 299.432419 > C/S temperature (K) = 0.881094 0.710874 > Pressure (GPa) = -0.348602 0.529804 > Cell parameter : a (A) = 9.221418 9.222417 > Cell parameter : b (A) = 9.220015 9.221740 > Cell parameter : c (A) = 9.223487 9.223494 > Cell angle : alpha (o) = 94.734349 94.744636 > Cell angle : beta (o) = 94.741603 94.749735 > Cell angle : gamma (o) = 94.716761 94.738672 > Cell volume : (A**3) = 775.708320 775.889266 971,983c970,982 < Kinetic energy (eV) = 1.358131 1.354733 < Potential energy (eV) = -1541.106420 -1540.570137 < Total energy (eV) = -1539.748288 -1539.215404 < Temperature (K) = 300.198917 299.447793 < C/S temperature (K) = 0.859700 0.714079 < Pressure (GPa) = -0.181543 0.515651 < Cell parameter : a (A) = 9.220891 9.222392 < Cell parameter : b (A) = 9.219394 9.221701 < Cell parameter : c (A) = 9.223683 9.223512 < Cell angle : alpha (o) = 94.727650 94.744348 < Cell angle : beta (o) = 94.734963 94.749456 < Cell angle : gamma (o) = 94.701714 94.737893 < Cell volume : (A**3) = 775.663024 775.887132 --- > Kinetic energy (eV) = 1.358110 1.354733 > Potential energy (eV) = -1541.106739 -1540.570111 > Total energy (eV) = -1539.748629 -1539.215378 > Temperature (K) = 300.194174 299.447654 > C/S temperature (K) = 0.859087 0.713838 > Pressure (GPa) = -0.182112 0.515596 > Cell parameter : a (A) = 9.220891 9.222386 > Cell parameter : b (A) = 9.219389 9.221693 > Cell parameter : c (A) = 9.223680 9.223498 > Cell angle : alpha (o) = 94.727550 94.744294 > Cell angle : beta (o) = 94.734887 94.749438 > Cell angle : gamma (o) = 94.701728 94.737933 > Cell volume : (A**3) = 775.662645 775.884733 986,998c985,997 < Kinetic energy (eV) = 1.355929 1.354757 < Potential energy (eV) = -1541.249840 -1540.583465 < Total energy (eV) = -1539.893911 -1539.228708 < Temperature (K) = 299.712203 299.452977 < C/S temperature (K) = 0.832072 0.716392 < Pressure (GPa) = -0.285237 0.499972 < Cell parameter : a (A) = 9.220588 9.222357 < Cell parameter : b (A) = 9.219138 9.221651 < Cell parameter : c (A) = 9.223725 9.223516 < Cell angle : alpha (o) = 94.727123 94.744010 < Cell angle : beta (o) = 94.734923 94.749171 < Cell angle : gamma (o) = 94.698354 94.737118 < Cell volume : (A**3) = 775.624512 775.881982 --- > Kinetic energy (eV) = 1.355904 1.354755 > Potential energy (eV) = -1541.248336 -1540.583409 > Total energy (eV) = -1539.892432 -1539.228654 > Temperature (K) = 299.706601 299.452732 > C/S temperature (K) = 0.829377 0.716104 > Pressure (GPa) = -0.285184 0.499920 > Cell parameter : a (A) = 9.220590 9.222351 > Cell parameter : b (A) = 9.219136 9.221642 > Cell parameter : c (A) = 9.223719 9.223502 > Cell angle : alpha (o) = 94.727008 94.743956 > Cell angle : beta (o) = 94.734868 94.749152 > Cell angle : gamma (o) = 94.698419 94.737158 > Cell volume : (A**3) = 775.624123 775.879623 1001,1013c1000,1012 < Kinetic energy (eV) = 1.355731 1.354775 < Potential energy (eV) = -1541.223617 -1540.595775 < Total energy (eV) = -1539.867886 -1539.241000 < Temperature (K) = 299.668391 299.457120 < C/S temperature (K) = 0.920098 0.720310 < Pressure (GPa) = -0.464810 0.481462 < Cell parameter : a (A) = 9.220411 9.222319 < Cell parameter : b (A) = 9.218927 9.221599 < Cell parameter : c (A) = 9.223519 9.223516 < Cell angle : alpha (o) = 94.731344 94.743767 < Cell angle : beta (o) = 94.740304 94.749001 < Cell angle : gamma (o) = 94.704351 94.736488 < Cell volume : (A**3) = 775.555290 775.875700 --- > Kinetic energy (eV) = 1.355666 1.354773 > Potential energy (eV) = -1541.223020 -1540.595709 > Total energy (eV) = -1539.867354 -1539.240936 > Temperature (K) = 299.653952 299.456601 > C/S temperature (K) = 0.909659 0.719826 > Pressure (GPa) = -0.464597 0.481415 > Cell parameter : a (A) = 9.220415 9.222314 > Cell parameter : b (A) = 9.218928 9.221590 > Cell parameter : c (A) = 9.223509 9.223502 > Cell angle : alpha (o) = 94.731207 94.743710 > Cell angle : beta (o) = 94.740239 94.748981 > Cell angle : gamma (o) = 94.704453 94.736529 > Cell volume : (A**3) = 775.554954 775.873380 1016,1028c1015,1027 < Kinetic energy (eV) = 1.353848 1.354758 < Potential energy (eV) = -1541.080819 -1540.604927 < Total energy (eV) = -1539.726971 -1539.250169 < Temperature (K) = 299.252090 299.453251 < C/S temperature (K) = 0.912409 0.723934 < Pressure (GPa) = -0.523834 0.462550 < Cell parameter : a (A) = 9.220227 9.222280 < Cell parameter : b (A) = 9.218626 9.221543 < Cell parameter : c (A) = 9.223175 9.223510 < Cell angle : alpha (o) = 94.735476 94.743610 < Cell angle : beta (o) = 94.746265 94.748949 < Cell angle : gamma (o) = 94.711409 94.736015 < Cell volume : (A**3) = 775.464438 775.867940 --- > Kinetic energy (eV) = 1.353874 1.354756 > Potential energy (eV) = -1541.081573 -1540.604877 > Total energy (eV) = -1539.727699 -1539.250121 > Temperature (K) = 299.257941 299.452853 > C/S temperature (K) = 0.914343 0.723496 > Pressure (GPa) = -0.523202 0.462516 > Cell parameter : a (A) = 9.220231 9.222274 > Cell parameter : b (A) = 9.218627 9.221534 > Cell parameter : c (A) = 9.223164 9.223496 > Cell angle : alpha (o) = 94.735302 94.743552 > Cell angle : beta (o) = 94.746175 94.748928 > Cell angle : gamma (o) = 94.711515 94.736057 > Cell volume : (A**3) = 775.464153 775.865659 1031,1043c1030,1042 < Kinetic energy (eV) = 1.355172 1.354765 < Potential energy (eV) = -1540.907705 -1540.610534 < Total energy (eV) = -1539.552534 -1539.255769 < Temperature (K) = 299.544714 299.454945 < C/S temperature (K) = 0.781949 0.725009 < Pressure (GPa) = -0.616378 0.442629 < Cell parameter : a (A) = 9.219934 9.222236 < Cell parameter : b (A) = 9.218241 9.221481 < Cell parameter : c (A) = 9.222733 9.223495 < Cell angle : alpha (o) = 94.736223 94.743474 < Cell angle : beta (o) = 94.748766 94.748946 < Cell angle : gamma (o) = 94.714356 94.735614 < Cell volume : (A**3) = 775.362621 775.858582 --- > Kinetic energy (eV) = 1.355182 1.354764 > Potential energy (eV) = -1540.908473 -1540.610499 > Total energy (eV) = -1539.553292 -1539.255735 > Temperature (K) = 299.546919 299.454595 > C/S temperature (K) = 0.783132 0.724600 > Pressure (GPa) = -0.615077 0.442620 > Cell parameter : a (A) = 9.219937 9.222231 > Cell parameter : b (A) = 9.218242 9.221473 > Cell parameter : c (A) = 9.222722 9.223481 > Cell angle : alpha (o) = 94.736008 94.743412 > Cell angle : beta (o) = 94.748651 94.748923 > Cell angle : gamma (o) = 94.714447 94.735657 > Cell volume : (A**3) = 775.362472 775.856340 1046,1058c1045,1057 < Kinetic energy (eV) = 1.357043 1.354807 < Potential energy (eV) = -1541.078639 -1540.619045 < Total energy (eV) = -1539.721597 -1539.264238 < Temperature (K) = 299.958282 299.464097 < C/S temperature (K) = 0.778822 0.725987 < Pressure (GPa) = -0.626213 0.423262 < Cell parameter : a (A) = 9.219589 9.222188 < Cell parameter : b (A) = 9.217846 9.221415 < Cell parameter : c (A) = 9.222048 9.223469 < Cell angle : alpha (o) = 94.734490 94.743310 < Cell angle : beta (o) = 94.747309 94.748916 < Cell angle : gamma (o) = 94.716061 94.735258 < Cell volume : (A**3) = 775.244760 775.847422 --- > Kinetic energy (eV) = 1.357097 1.354806 > Potential energy (eV) = -1541.078445 -1540.619007 > Total energy (eV) = -1539.721348 -1539.264201 > Temperature (K) = 299.970351 299.463972 > C/S temperature (K) = 0.784948 0.725698 > Pressure (GPa) = -0.624366 0.423286 > Cell parameter : a (A) = 9.219593 9.222183 > Cell parameter : b (A) = 9.217848 9.221407 > Cell parameter : c (A) = 9.222040 9.223455 > Cell angle : alpha (o) = 94.734246 94.743245 > Cell angle : beta (o) = 94.747174 94.748891 > Cell angle : gamma (o) = 94.716128 94.735302 > Cell volume : (A**3) = 775.244875 775.845223 1061,1073c1060,1072 < Kinetic energy (eV) = 1.354136 1.354795 < Potential energy (eV) = -1541.074584 -1540.627180 < Total energy (eV) = -1539.720448 -1539.272385 < Temperature (K) = 299.315828 299.461449 < C/S temperature (K) = 0.921527 0.729479 < Pressure (GPa) = -0.141076 0.413227 < Cell parameter : a (A) = 9.219489 9.222140 < Cell parameter : b (A) = 9.217748 9.221350 < Cell parameter : c (A) = 9.221338 9.223431 < Cell angle : alpha (o) = 94.733803 94.743140 < Cell angle : beta (o) = 94.744931 94.748845 < Cell angle : gamma (o) = 94.720918 94.735002 < Cell volume : (A**3) = 775.166181 775.835257 --- > Kinetic energy (eV) = 1.354097 1.354794 > Potential energy (eV) = -1541.073698 -1540.627126 > Total energy (eV) = -1539.719601 -1539.272333 > Temperature (K) = 299.307138 299.461172 > C/S temperature (K) = 0.916352 0.729102 > Pressure (GPa) = -0.139531 0.413278 > Cell parameter : a (A) = 9.219494 9.222135 > Cell parameter : b (A) = 9.217750 9.221342 > Cell parameter : c (A) = 9.221330 9.223417 > Cell angle : alpha (o) = 94.733548 94.743072 > Cell angle : beta (o) = 94.744772 94.748818 > Cell angle : gamma (o) = 94.720955 94.735046 > Cell volume : (A**3) = 775.166608 775.833105 1076,1088c1075,1087 < Kinetic energy (eV) = 1.354313 1.354786 < Potential energy (eV) = -1540.796667 -1540.630153 < Total energy (eV) = -1539.442354 -1539.275367 < Temperature (K) = 299.354899 299.459580 < C/S temperature (K) = 0.908947 0.732627 < Pressure (GPa) = 0.597552 0.416439 < Cell parameter : a (A) = 9.219891 9.222100 < Cell parameter : b (A) = 9.218188 9.221294 < Cell parameter : c (A) = 9.221150 9.223391 < Cell angle : alpha (o) = 94.736639 94.743026 < Cell angle : beta (o) = 94.745547 94.748787 < Cell angle : gamma (o) = 94.728386 94.734886 < Cell volume : (A**3) = 775.207792 775.824249 --- > Kinetic energy (eV) = 1.354325 1.354785 > Potential energy (eV) = -1540.797346 -1540.630113 > Total energy (eV) = -1539.443021 -1539.275327 > Temperature (K) = 299.357600 299.459355 > C/S temperature (K) = 0.909497 0.732267 > Pressure (GPa) = 0.597311 0.416484 > Cell parameter : a (A) = 9.219898 9.222096 > Cell parameter : b (A) = 9.218191 9.221287 > Cell parameter : c (A) = 9.221142 9.223377 > Cell angle : alpha (o) = 94.736377 94.742955 > Cell angle : beta (o) = 94.745366 94.748757 > Cell angle : gamma (o) = 94.728393 94.734929 > Cell volume : (A**3) = 775.208377 775.822144 1091,1103c1090,1102 < Kinetic energy (eV) = 1.358447 1.354850 < Potential energy (eV) = -1540.875841 -1540.634389 < Total energy (eV) = -1539.517394 -1539.279540 < Temperature (K) = 300.268657 299.473529 < C/S temperature (K) = 0.814813 0.734044 < Pressure (GPa) = 0.867052 0.424132 < Cell parameter : a (A) = 9.220614 9.222075 < Cell parameter : b (A) = 9.218908 9.221253 < Cell parameter : c (A) = 9.221665 9.223361 < Cell angle : alpha (o) = 94.742352 94.743015 < Cell angle : beta (o) = 94.750935 94.748824 < Cell angle : gamma (o) = 94.734550 94.734880 < Cell volume : (A**3) = 775.351084 775.816091 --- > Kinetic energy (eV) = 1.358460 1.354849 > Potential energy (eV) = -1540.876240 -1540.634356 > Total energy (eV) = -1539.517780 -1539.279508 > Temperature (K) = 300.271645 299.473360 > C/S temperature (K) = 0.817854 0.733743 > Pressure (GPa) = 0.864344 0.424131 > Cell parameter : a (A) = 9.220620 9.222070 > Cell parameter : b (A) = 9.218909 9.221246 > Cell parameter : c (A) = 9.221655 9.223348 > Cell angle : alpha (o) = 94.742082 94.742940 > Cell angle : beta (o) = 94.750750 94.748791 > Cell angle : gamma (o) = 94.734528 94.734922 > Cell volume : (A**3) = 775.351418 775.814028 1106,1118c1105,1117 < Kinetic energy (eV) = 1.359888 1.354935 < Potential energy (eV) = -1541.281129 -1540.645351 < Total energy (eV) = -1539.921240 -1539.290416 < Temperature (K) = 300.587315 299.492407 < C/S temperature (K) = 0.844317 0.735913 < Pressure (GPa) = 0.505029 0.425432 < Cell parameter : a (A) = 9.221119 9.222059 < Cell parameter : b (A) = 9.219353 9.221221 < Cell parameter : c (A) = 9.222478 9.223346 < Cell angle : alpha (o) = 94.747349 94.743088 < Cell angle : beta (o) = 94.758227 94.748983 < Cell angle : gamma (o) = 94.735685 94.734894 < Cell volume : (A**3) = 775.482779 775.810441 --- > Kinetic energy (eV) = 1.359916 1.354935 > Potential energy (eV) = -1541.281248 -1540.645321 > Total energy (eV) = -1539.921333 -1539.290386 > Temperature (K) = 300.593308 299.492342 > C/S temperature (K) = 0.847242 0.735666 > Pressure (GPa) = 0.501682 0.425374 > Cell parameter : a (A) = 9.221123 9.222054 > Cell parameter : b (A) = 9.219350 9.221214 > Cell parameter : c (A) = 9.222468 9.223333 > Cell angle : alpha (o) = 94.747076 94.743010 > Cell angle : beta (o) = 94.758047 94.748948 > Cell angle : gamma (o) = 94.735641 94.734934 > Cell volume : (A**3) = 775.482556 775.808410 1121,1133c1120,1132 < Kinetic energy (eV) = 1.354468 1.354927 < Potential energy (eV) = -1541.455010 -1540.658845 < Total energy (eV) = -1540.100543 -1539.303918 < Temperature (K) = 299.389172 299.490687 < C/S temperature (K) = 0.920866 0.738996 < Pressure (GPa) = -0.019736 0.417989 < Cell parameter : a (A) = 9.221078 9.222042 < Cell parameter : b (A) = 9.219312 9.221189 < Cell parameter : c (A) = 9.223074 9.223342 < Cell angle : alpha (o) = 94.748057 94.743171 < Cell angle : beta (o) = 94.762231 94.749204 < Cell angle : gamma (o) = 94.730453 94.734820 < Cell volume : (A**3) = 775.526574 775.805710 --- > Kinetic energy (eV) = 1.354547 1.354928 > Potential energy (eV) = -1541.453808 -1540.658795 > Total energy (eV) = -1540.099261 -1539.303867 > Temperature (K) = 299.406742 299.490915 > C/S temperature (K) = 0.931409 0.738929 > Pressure (GPa) = -0.022838 0.417881 > Cell parameter : a (A) = 9.221078 9.222038 > Cell parameter : b (A) = 9.219304 9.221182 > Cell parameter : c (A) = 9.223064 9.223328 > Cell angle : alpha (o) = 94.747780 94.743089 > Cell angle : beta (o) = 94.762049 94.749167 > Cell angle : gamma (o) = 94.730393 94.734859 > Cell volume : (A**3) = 775.525765 775.803700 1136,1148c1135,1147 < Kinetic energy (eV) = 1.348858 1.354828 < Potential energy (eV) = -1540.919516 -1540.663119 < Total energy (eV) = -1539.570658 -1539.308291 < Temperature (K) = 298.149058 299.468693 < C/S temperature (K) = 0.889694 0.741466 < Pressure (GPa) = -0.424926 0.404193 < Cell parameter : a (A) = 9.220618 9.222019 < Cell parameter : b (A) = 9.218988 9.221153 < Cell parameter : c (A) = 9.223132 9.223338 < Cell angle : alpha (o) = 94.743598 94.743178 < Cell angle : beta (o) = 94.759523 94.749373 < Cell angle : gamma (o) = 94.721394 94.734600 < Cell volume : (A**3) = 775.485539 775.800462 --- > Kinetic energy (eV) = 1.348832 1.354828 > Potential energy (eV) = -1540.917878 -1540.663043 > Total energy (eV) = -1539.569045 -1539.308214 > Temperature (K) = 298.143427 299.468825 > C/S temperature (K) = 0.886348 0.741345 > Pressure (GPa) = -0.428015 0.404036 > Cell parameter : a (A) = 9.220614 9.222015 > Cell parameter : b (A) = 9.218976 9.221146 > Cell parameter : c (A) = 9.223123 9.223325 > Cell angle : alpha (o) = 94.743318 94.743093 > Cell angle : beta (o) = 94.759325 94.749333 > Cell angle : gamma (o) = 94.721316 94.734637 > Cell volume : (A**3) = 775.484174 775.798461 1151,1163c1150,1162 < Kinetic energy (eV) = 1.355627 1.354841 < Potential energy (eV) = -1540.531191 -1540.660991 < Total energy (eV) = -1539.175564 -1539.306150 < Temperature (K) = 299.645318 299.471541 < C/S temperature (K) = 0.772123 0.741961 < Pressure (GPa) = -0.850486 0.384014 < Cell parameter : a (A) = 9.220033 9.221987 < Cell parameter : b (A) = 9.218557 9.221111 < Cell parameter : c (A) = 9.222481 9.223324 < Cell angle : alpha (o) = 94.737390 94.743085 < Cell angle : beta (o) = 94.751236 94.749403 < Cell angle : gamma (o) = 94.714520 94.734276 < Cell volume : (A**3) = 775.371705 775.793546 --- > Kinetic energy (eV) = 1.355643 1.354841 > Potential energy (eV) = -1540.530648 -1540.660907 > Total energy (eV) = -1539.175006 -1539.306066 > Temperature (K) = 299.648845 299.471729 > C/S temperature (K) = 0.773156 0.741858 > Pressure (GPa) = -0.854287 0.383799 > Cell parameter : a (A) = 9.220027 9.221983 > Cell parameter : b (A) = 9.218541 9.221104 > Cell parameter : c (A) = 9.222472 9.223311 > Cell angle : alpha (o) = 94.737120 94.742997 > Cell angle : beta (o) = 94.751024 94.749360 > Cell angle : gamma (o) = 94.714427 94.734311 > Cell volume : (A**3) = 775.369692 775.791546 1166,1178c1165,1177 < Kinetic energy (eV) = 1.360734 1.354934 < Potential energy (eV) = -1540.917798 -1540.665067 < Total energy (eV) = -1539.557064 -1539.310133 < Temperature (K) = 300.774244 299.492219 < C/S temperature (K) = 0.806496 0.742985 < Pressure (GPa) = -1.176761 0.359332 < Cell parameter : a (A) = 9.219381 9.221946 < Cell parameter : b (A) = 9.217982 9.221062 < Cell parameter : c (A) = 9.221318 9.223292 < Cell angle : alpha (o) = 94.734721 94.742952 < Cell angle : beta (o) = 94.744002 94.749317 < Cell angle : gamma (o) = 94.713954 94.733953 < Cell volume : (A**3) = 775.183630 775.783865 --- > Kinetic energy (eV) = 1.360727 1.354935 > Potential energy (eV) = -1540.917452 -1540.664979 > Total energy (eV) = -1539.556725 -1539.310045 > Temperature (K) = 300.772702 299.492379 > C/S temperature (K) = 0.805785 0.742873 > Pressure (GPa) = -1.180059 0.359068 > Cell parameter : a (A) = 9.219371 9.221941 > Cell parameter : b (A) = 9.217961 9.221054 > Cell parameter : c (A) = 9.221308 9.223279 > Cell angle : alpha (o) = 94.734467 94.742861 > Cell angle : beta (o) = 94.743798 94.749272 > Cell angle : gamma (o) = 94.713834 94.733986 > Cell volume : (A**3) = 775.180946 775.781854 1181,1193c1180,1192 < Kinetic energy (eV) = 1.358058 1.354983 < Potential energy (eV) = -1541.327910 -1540.675424 < Total energy (eV) = -1539.969852 -1539.320441 < Temperature (K) = 300.182739 299.503009 < C/S temperature (K) = 0.901085 0.745456 < Pressure (GPa) = -1.088422 0.336808 < Cell parameter : a (A) = 9.218676 9.221895 < Cell parameter : b (A) = 9.217287 9.221003 < Cell parameter : c (A) = 9.220261 9.223245 < Cell angle : alpha (o) = 94.736714 94.742854 < Cell angle : beta (o) = 94.743215 94.749222 < Cell angle : gamma (o) = 94.717397 94.733695 < Cell volume : (A**3) = 774.971340 775.771169 --- > Kinetic energy (eV) = 1.358103 1.354984 > Potential energy (eV) = -1541.327716 -1540.675335 > Total energy (eV) = -1539.969612 -1539.320350 > Temperature (K) = 300.192755 299.503322 > C/S temperature (K) = 0.906373 0.745428 > Pressure (GPa) = -1.090966 0.336508 > Cell parameter : a (A) = 9.218663 9.221890 > Cell parameter : b (A) = 9.217262 9.220995 > Cell parameter : c (A) = 9.220252 9.223232 > Cell angle : alpha (o) = 94.736469 94.742761 > Cell angle : beta (o) = 94.743038 94.749175 > Cell angle : gamma (o) = 94.717234 94.733724 > Cell volume : (A**3) = 774.968127 775.769139 1196,1208c1195,1207 < Kinetic energy (eV) = 1.352612 1.354946 < Potential energy (eV) = -1541.215433 -1540.683732 < Total energy (eV) = -1539.862820 -1539.328785 < Temperature (K) = 298.979012 299.494947 < C/S temperature (K) = 0.900410 0.747839 < Pressure (GPa) = -0.663399 0.321489 < Cell parameter : a (A) = 9.218120 9.221836 < Cell parameter : b (A) = 9.216698 9.220936 < Cell parameter : c (A) = 9.219660 9.223190 < Cell angle : alpha (o) = 94.740587 94.742820 < Cell angle : beta (o) = 94.747543 94.749196 < Cell angle : gamma (o) = 94.721874 94.733513 < Cell volume : (A**3) = 774.809061 775.756368 --- > Kinetic energy (eV) = 1.352731 1.354950 > Potential energy (eV) = -1541.215241 -1540.683641 > Total energy (eV) = -1539.862510 -1539.328691 > Temperature (K) = 299.005256 299.495660 > C/S temperature (K) = 0.912682 0.748001 > Pressure (GPa) = -0.665625 0.321160 > Cell parameter : a (A) = 9.218105 9.221832 > Cell parameter : b (A) = 9.216668 9.220928 > Cell parameter : c (A) = 9.219654 9.223177 > Cell angle : alpha (o) = 94.740347 94.742724 > Cell angle : beta (o) = 94.747398 94.749147 > Cell angle : gamma (o) = 94.721693 94.733539 > Cell volume : (A**3) = 774.805418 775.754313 1211,1223c1210,1222 < Kinetic energy (eV) = 1.354168 1.354935 < Potential energy (eV) = -1540.893102 -1540.686904 < Total energy (eV) = -1539.538934 -1539.331969 < Temperature (K) = 299.322955 299.492341 < C/S temperature (K) = 0.861289 0.749558 < Pressure (GPa) = -0.308394 0.311980 < Cell parameter : a (A) = 9.217839 9.221776 < Cell parameter : b (A) = 9.216434 9.220868 < Cell parameter : c (A) = 9.219378 9.223132 < Cell angle : alpha (o) = 94.742680 94.742817 < Cell angle : beta (o) = 94.752315 94.749244 < Cell angle : gamma (o) = 94.726650 94.733409 < Cell volume : (A**3) = 774.725127 775.740743 --- > Kinetic energy (eV) = 1.354180 1.354938 > Potential energy (eV) = -1540.893185 -1540.686816 > Total energy (eV) = -1539.539006 -1539.331878 > Temperature (K) = 299.325434 299.493081 > C/S temperature (K) = 0.862337 0.749733 > Pressure (GPa) = -0.310270 0.311628 > Cell parameter : a (A) = 9.217822 9.221771 > Cell parameter : b (A) = 9.216400 9.220859 > Cell parameter : c (A) = 9.219373 9.223119 > Cell angle : alpha (o) = 94.742434 94.742720 > Cell angle : beta (o) = 94.752191 94.749193 > Cell angle : gamma (o) = 94.726493 94.733432 > Cell volume : (A**3) = 774.721109 775.738658 1226,1238c1225,1237 < Kinetic energy (eV) = 1.356983 1.354965 < Potential energy (eV) = -1540.926069 -1540.690474 < Total energy (eV) = -1539.569086 -1539.335508 < Temperature (K) = 299.945119 299.499099 < C/S temperature (K) = 0.832994 0.750804 < Pressure (GPa) = -0.274182 0.303251 < Cell parameter : a (A) = 9.217641 9.221714 < Cell parameter : b (A) = 9.216445 9.220802 < Cell parameter : c (A) = 9.218989 9.223070 < Cell angle : alpha (o) = 94.739994 94.742775 < Cell angle : beta (o) = 94.752680 94.749295 < Cell angle : gamma (o) = 94.730381 94.733364 < Cell volume : (A**3) = 774.675052 775.724837 --- > Kinetic energy (eV) = 1.356989 1.354969 > Potential energy (eV) = -1540.924899 -1540.690369 > Total energy (eV) = -1539.567910 -1539.335401 > Temperature (K) = 299.946327 299.499846 > C/S temperature (K) = 0.834577 0.751000 > Pressure (GPa) = -0.275166 0.302889 > Cell parameter : a (A) = 9.217623 9.221709 > Cell parameter : b (A) = 9.216411 9.220793 > Cell parameter : c (A) = 9.218984 9.223058 > Cell angle : alpha (o) = 94.739731 94.742675 > Cell angle : beta (o) = 94.752561 94.749244 > Cell angle : gamma (o) = 94.730258 94.733385 > Cell volume : (A**3) = 774.670783 775.722720 1241,1253c1240,1252 < Kinetic energy (eV) = 1.357961 1.355009 < Potential energy (eV) = -1541.085611 -1540.696285 < Total energy (eV) = -1539.727650 -1539.341275 < Temperature (K) = 300.161298 299.508837 < C/S temperature (K) = 0.894928 0.752923 < Pressure (GPa) = -0.157607 0.296491 < Cell parameter : a (A) = 9.217419 9.221651 < Cell parameter : b (A) = 9.216611 9.220741 < Cell parameter : c (A) = 9.218373 9.223001 < Cell angle : alpha (o) = 94.733390 94.742637 < Cell angle : beta (o) = 94.747647 94.749271 < Cell angle : gamma (o) = 94.731667 94.733339 < Cell volume : (A**3) = 774.631256 775.708755 --- > Kinetic energy (eV) = 1.357973 1.355013 > Potential energy (eV) = -1541.085201 -1540.696176 > Total energy (eV) = -1539.727227 -1539.341163 > Temperature (K) = 300.164024 299.509613 > C/S temperature (K) = 0.892808 0.753085 > Pressure (GPa) = -0.158694 0.296118 > Cell parameter : a (A) = 9.217399 9.221646 > Cell parameter : b (A) = 9.216576 9.220731 > Cell parameter : c (A) = 9.218367 9.222989 > Cell angle : alpha (o) = 94.733130 94.742535 > Cell angle : beta (o) = 94.747535 94.749219 > Cell angle : gamma (o) = 94.731567 94.733358 > Cell volume : (A**3) = 774.626819 775.706604 1256,1268c1255,1267 < Kinetic energy (eV) = 1.357114 1.355040 < Potential energy (eV) = -1541.234226 -1540.704081 < Total energy (eV) = -1539.877112 -1539.349041 < Temperature (K) = 299.974038 299.515579 < C/S temperature (K) = 0.959039 0.755910 < Pressure (GPa) = 0.211398 0.295257 < Cell parameter : a (A) = 9.217422 9.221590 < Cell parameter : b (A) = 9.216955 9.220686 < Cell parameter : c (A) = 9.217860 9.222927 < Cell angle : alpha (o) = 94.727766 94.742422 < Cell angle : beta (o) = 94.740709 94.749147 < Cell angle : gamma (o) = 94.731271 94.733309 < Cell volume : (A**3) = 774.633356 775.693169 --- > Kinetic energy (eV) = 1.357048 1.355042 > Potential energy (eV) = -1541.236115 -1540.704001 > Total energy (eV) = -1539.879066 -1539.348959 > Temperature (K) = 299.959513 299.516133 > C/S temperature (K) = 0.949924 0.755938 > Pressure (GPa) = 0.209692 0.294865 > Cell parameter : a (A) = 9.217400 9.221584 > Cell parameter : b (A) = 9.216919 9.220676 > Cell parameter : c (A) = 9.217856 9.222914 > Cell angle : alpha (o) = 94.727548 94.742318 > Cell angle : beta (o) = 94.740631 94.749094 > Cell angle : gamma (o) = 94.731185 94.733326 > Cell volume : (A**3) = 774.628641 775.690981 1271,1283c1270,1282 < Kinetic energy (eV) = 1.353922 1.355024 < Potential energy (eV) = -1541.110732 -1540.709890 < Total energy (eV) = -1539.756810 -1539.354866 < Temperature (K) = 299.268514 299.512050 < C/S temperature (K) = 0.918634 0.758235 < Pressure (GPa) = 0.507229 0.298259 < Cell parameter : a (A) = 9.217767 9.221535 < Cell parameter : b (A) = 9.217415 9.220639 < Cell parameter : c (A) = 9.217791 9.222853 < Cell angle : alpha (o) = 94.726816 94.742199 < Cell angle : beta (o) = 94.736590 94.748967 < Cell angle : gamma (o) = 94.730842 94.733273 < Cell volume : (A**3) = 774.701964 775.679009 --- > Kinetic energy (eV) = 1.354034 1.355028 > Potential energy (eV) = -1541.111936 -1540.709828 > Total energy (eV) = -1539.757902 -1539.354801 > Temperature (K) = 299.293216 299.512949 > C/S temperature (K) = 0.931631 0.758448 > Pressure (GPa) = 0.506499 0.297863 > Cell parameter : a (A) = 9.217743 9.221529 > Cell parameter : b (A) = 9.217378 9.220629 > Cell parameter : c (A) = 9.217789 9.222841 > Cell angle : alpha (o) = 94.726654 94.742094 > Cell angle : beta (o) = 94.736563 94.748915 > Cell angle : gamma (o) = 94.730761 94.733290 > Cell volume : (A**3) = 774.696982 775.676781 1286,1298c1285,1297 < Kinetic energy (eV) = 1.355132 1.355025 < Potential energy (eV) = -1540.937743 -1540.713099 < Total energy (eV) = -1539.582611 -1539.358074 < Temperature (K) = 299.536000 299.512387 < C/S temperature (K) = 0.867244 0.759770 < Pressure (GPa) = 0.427957 0.300051 < Cell parameter : a (A) = 9.218184 9.221488 < Cell parameter : b (A) = 9.217756 9.220598 < Cell parameter : c (A) = 9.218162 9.222787 < Cell angle : alpha (o) = 94.729975 94.742027 < Cell angle : beta (o) = 94.736990 94.748798 < Cell angle : gamma (o) = 94.730626 94.733236 < Cell volume : (A**3) = 774.792689 775.666526 --- > Kinetic energy (eV) = 1.355087 1.355029 > Potential energy (eV) = -1540.936471 -1540.713021 > Total energy (eV) = -1539.581384 -1539.357992 > Temperature (K) = 299.526032 299.513133 > C/S temperature (K) = 0.864717 0.759944 > Pressure (GPa) = 0.429318 0.299680 > Cell parameter : a (A) = 9.218158 9.221482 > Cell parameter : b (A) = 9.217716 9.220588 > Cell parameter : c (A) = 9.218166 9.222775 > Cell angle : alpha (o) = 94.729862 94.741922 > Cell angle : beta (o) = 94.737008 94.748747 > Cell angle : gamma (o) = 94.730542 94.733251 > Cell volume : (A**3) = 774.787784 775.664260 1301,1313c1300,1312 < Kinetic energy (eV) = 1.355970 1.355038 < Potential energy (eV) = -1540.912615 -1540.715870 < Total energy (eV) = -1539.556646 -1539.360832 < Temperature (K) = 299.721093 299.515286 < C/S temperature (K) = 0.890257 0.761583 < Pressure (GPa) = 0.117199 0.297492 < Cell parameter : a (A) = 9.218315 9.221444 < Cell parameter : b (A) = 9.217822 9.220560 < Cell parameter : c (A) = 9.218680 9.222730 < Cell angle : alpha (o) = 94.734668 94.741924 < Cell angle : beta (o) = 94.740508 94.748683 < Cell angle : gamma (o) = 94.729960 94.733191 < Cell volume : (A**3) = 774.843528 775.655095 --- > Kinetic energy (eV) = 1.355993 1.355042 > Potential energy (eV) = -1540.909846 -1540.715754 > Total energy (eV) = -1539.553854 -1539.360712 > Temperature (K) = 299.726232 299.516093 > C/S temperature (K) = 0.891181 0.761767 > Pressure (GPa) = 0.118135 0.297139 > Cell parameter : a (A) = 9.218291 9.221437 > Cell parameter : b (A) = 9.217782 9.220549 > Cell parameter : c (A) = 9.218687 9.222718 > Cell angle : alpha (o) = 94.734594 94.741820 > Cell angle : beta (o) = 94.740551 94.748634 > Cell angle : gamma (o) = 94.729887 94.733204 > Cell volume : (A**3) = 774.838929 775.652797 1316,1328c1315,1327 < Kinetic energy (eV) = 1.357631 1.355074 < Potential energy (eV) = -1540.957364 -1540.719179 < Total energy (eV) = -1539.599733 -1539.364105 < Temperature (K) = 300.088381 299.523136 < C/S temperature (K) = 0.924063 0.763808 < Pressure (GPa) = -0.229719 0.290274 < Cell parameter : a (A) = 9.218081 9.221398 < Cell parameter : b (A) = 9.217738 9.220521 < Cell parameter : c (A) = 9.218990 9.222679 < Cell angle : alpha (o) = 94.738059 94.741871 < Cell angle : beta (o) = 94.744883 94.748631 < Cell angle : gamma (o) = 94.728885 94.733132 < Cell volume : (A**3) = 774.834668 775.643857 --- > Kinetic energy (eV) = 1.357845 1.355081 > Potential energy (eV) = -1540.957880 -1540.719071 > Total energy (eV) = -1539.600035 -1539.363991 > Temperature (K) = 300.135600 299.524579 > C/S temperature (K) = 0.943691 0.764259 > Pressure (GPa) = -0.232320 0.289889 > Cell parameter : a (A) = 9.218059 9.221391 > Cell parameter : b (A) = 9.217696 9.220510 > Cell parameter : c (A) = 9.218997 9.222667 > Cell angle : alpha (o) = 94.738002 94.741768 > Cell angle : beta (o) = 94.744923 94.748583 > Cell angle : gamma (o) = 94.728839 94.733145 > Cell volume : (A**3) = 774.829954 775.641525 1331,1343c1330,1342 < Kinetic energy (eV) = 1.357158 1.355102 < Potential energy (eV) = -1541.105261 -1540.724396 < Total energy (eV) = -1539.748103 -1539.369294 < Temperature (K) = 299.983836 299.529362 < C/S temperature (K) = 0.878545 0.765359 < Pressure (GPa) = -0.591987 0.278379 < Cell parameter : a (A) = 9.217555 9.221346 < Cell parameter : b (A) = 9.217537 9.220481 < Cell parameter : c (A) = 9.218844 9.222627 < Cell angle : alpha (o) = 94.737877 94.741817 < Cell angle : beta (o) = 94.747655 94.748618 < Cell angle : gamma (o) = 94.727604 94.733057 < Cell volume : (A**3) = 774.759629 775.631908 --- > Kinetic energy (eV) = 1.357230 1.355110 > Potential energy (eV) = -1541.108042 -1540.724327 > Total energy (eV) = -1539.750813 -1539.369218 > Temperature (K) = 299.999586 299.530998 > C/S temperature (K) = 0.884224 0.765880 > Pressure (GPa) = -0.595579 0.277952 > Cell parameter : a (A) = 9.217534 9.221339 > Cell parameter : b (A) = 9.217491 9.220469 > Cell parameter : c (A) = 9.218847 9.222616 > Cell angle : alpha (o) = 94.737822 94.741714 > Cell angle : beta (o) = 94.747681 94.748571 > Cell angle : gamma (o) = 94.727580 94.733069 > Cell volume : (A**3) = 774.754303 775.629536 1346,1358c1345,1357 < Kinetic energy (eV) = 1.356393 1.355119 < Potential energy (eV) = -1541.176352 -1540.730422 < Total energy (eV) = -1539.819959 -1539.375303 < Temperature (K) = 299.814708 299.533167 < C/S temperature (K) = 0.882730 0.766924 < Pressure (GPa) = -0.698794 0.265394 < Cell parameter : a (A) = 9.216899 9.221287 < Cell parameter : b (A) = 9.217125 9.220436 < Cell parameter : c (A) = 9.218382 9.222571 < Cell angle : alpha (o) = 94.735333 94.741731 < Cell angle : beta (o) = 94.747848 94.748608 < Cell angle : gamma (o) = 94.725566 94.732957 < Cell volume : (A**3) = 774.636481 775.618635 --- > Kinetic energy (eV) = 1.356349 1.355126 > Potential energy (eV) = -1541.178306 -1540.730381 > Total energy (eV) = -1539.821957 -1539.375254 > Temperature (K) = 299.804980 299.534651 > C/S temperature (K) = 0.880059 0.767403 > Pressure (GPa) = -0.699947 0.264957 > Cell parameter : a (A) = 9.216879 9.221280 > Cell parameter : b (A) = 9.217075 9.220423 > Cell parameter : c (A) = 9.218384 9.222559 > Cell angle : alpha (o) = 94.735299 94.741629 > Cell angle : beta (o) = 94.747881 94.748561 > Cell angle : gamma (o) = 94.725556 94.732969 > Cell volume : (A**3) = 774.630709 775.616218 1361,1373c1360,1372 < Kinetic energy (eV) = 1.354819 1.355115 < Potential energy (eV) = -1541.140525 -1540.735818 < Total energy (eV) = -1539.785705 -1539.380703 < Temperature (K) = 299.466866 299.532294 < C/S temperature (K) = 0.914854 0.768870 < Pressure (GPa) = -0.358250 0.257222 < Cell parameter : a (A) = 9.216439 9.221223 < Cell parameter : b (A) = 9.216668 9.220386 < Cell parameter : c (A) = 9.218017 9.222511 < Cell angle : alpha (o) = 94.733958 94.741629 < Cell angle : beta (o) = 94.746717 94.748583 < Cell angle : gamma (o) = 94.723697 94.732835 < Cell volume : (A**3) = 774.534199 775.604366 --- > Kinetic energy (eV) = 1.354840 1.355122 > Potential energy (eV) = -1541.139719 -1540.735767 > Total energy (eV) = -1539.784878 -1539.380644 > Temperature (K) = 299.471509 299.533820 > C/S temperature (K) = 0.920090 0.769412 > Pressure (GPa) = -0.358633 0.256786 > Cell parameter : a (A) = 9.216419 9.221216 > Cell parameter : b (A) = 9.216616 9.220373 > Cell parameter : c (A) = 9.218022 9.222500 > Cell angle : alpha (o) = 94.733973 94.741528 > Cell angle : beta (o) = 94.746788 94.748538 > Cell angle : gamma (o) = 94.723703 94.732847 > Cell volume : (A**3) = 774.528305 775.601903 1376,1388c1375,1387 < Kinetic energy (eV) = 1.354525 1.355108 < Potential energy (eV) = -1540.922715 -1540.738245 < Total energy (eV) = -1539.568190 -1539.383137 < Temperature (K) = 299.401876 299.530601 < C/S temperature (K) = 0.921973 0.770859 < Pressure (GPa) = 0.116646 0.255403 < Cell parameter : a (A) = 9.216444 9.221161 < Cell parameter : b (A) = 9.216511 9.220336 < Cell parameter : c (A) = 9.217942 9.222451 < Cell angle : alpha (o) = 94.735077 94.741544 < Cell angle : beta (o) = 94.745288 94.748540 < Cell angle : gamma (o) = 94.724816 94.732731 < Cell volume : (A**3) = 774.513975 775.590205 --- > Kinetic energy (eV) = 1.354574 1.355115 > Potential energy (eV) = -1540.921391 -1540.738177 > Total energy (eV) = -1539.566817 -1539.383062 > Temperature (K) = 299.412530 299.532245 > C/S temperature (K) = 0.927105 0.771460 > Pressure (GPa) = 0.115001 0.254951 > Cell parameter : a (A) = 9.216421 9.221153 > Cell parameter : b (A) = 9.216456 9.220323 > Cell parameter : c (A) = 9.217949 9.222441 > Cell angle : alpha (o) = 94.735152 94.741445 > Cell angle : beta (o) = 94.745411 94.748497 > Cell angle : gamma (o) = 94.724827 94.732743 > Cell volume : (A**3) = 774.507863 775.587695 1391,1403c1390,1402 < Kinetic energy (eV) = 1.358453 1.355151 < Potential energy (eV) = -1540.979155 -1540.741334 < Total energy (eV) = -1539.620701 -1539.386183 < Temperature (K) = 300.270105 299.540081 < C/S temperature (K) = 0.855120 0.771939 < Pressure (GPa) = 0.187378 0.254520 < Cell parameter : a (A) = 9.216739 9.221104 < Cell parameter : b (A) = 9.216681 9.220289 < Cell parameter : c (A) = 9.217955 9.222394 < Cell angle : alpha (o) = 94.737134 94.741487 < Cell angle : beta (o) = 94.742919 94.748468 < Cell angle : gamma (o) = 94.729201 94.732686 < Cell volume : (A**3) = 774.549125 775.576858 --- > Kinetic energy (eV) = 1.358427 1.355158 > Potential energy (eV) = -1540.978231 -1540.741255 > Total energy (eV) = -1539.619804 -1539.386097 > Temperature (K) = 300.264246 299.541630 > C/S temperature (K) = 0.852948 0.772505 > Pressure (GPa) = 0.185852 0.254054 > Cell parameter : a (A) = 9.216715 9.221096 > Cell parameter : b (A) = 9.216625 9.220275 > Cell parameter : c (A) = 9.217962 9.222383 > Cell angle : alpha (o) = 94.737248 94.741391 > Cell angle : beta (o) = 94.743088 94.748428 > Cell angle : gamma (o) = 94.729209 94.732698 > Cell volume : (A**3) = 774.542678 775.574297 1406,1418c1405,1417 < Kinetic energy (eV) = 1.356536 1.355168 < Potential energy (eV) = -1541.195658 -1540.747085 < Total energy (eV) = -1539.839122 -1539.391917 < Temperature (K) = 299.846236 299.543957 < C/S temperature (K) = 0.864456 0.773110 < Pressure (GPa) = -0.048341 0.250682 < Cell parameter : a (A) = 9.216923 9.221051 < Cell parameter : b (A) = 9.216862 9.220246 < Cell parameter : c (A) = 9.217757 9.222335 < Cell angle : alpha (o) = 94.737495 94.741437 < Cell angle : beta (o) = 94.738978 94.748348 < Cell angle : gamma (o) = 94.732962 94.732689 < Cell volume : (A**3) = 774.562992 775.564024 --- > Kinetic energy (eV) = 1.356549 1.355175 > Potential energy (eV) = -1541.193559 -1540.746980 > Total energy (eV) = -1539.837010 -1539.391805 > Temperature (K) = 299.849161 299.545523 > C/S temperature (K) = 0.865444 0.773681 > Pressure (GPa) = -0.048699 0.250217 > Cell parameter : a (A) = 9.216901 9.221043 > Cell parameter : b (A) = 9.216805 9.220231 > Cell parameter : c (A) = 9.217762 9.222325 > Cell angle : alpha (o) = 94.737608 94.741344 > Cell angle : beta (o) = 94.739170 94.748311 > Cell angle : gamma (o) = 94.732971 94.732701 > Cell volume : (A**3) = 774.556397 775.561413 1421,1433c1420,1432 < Kinetic energy (eV) = 1.354602 1.355161 < Potential energy (eV) = -1541.124359 -1540.751801 < Total energy (eV) = -1539.769757 -1539.396640 < Temperature (K) = 299.418705 299.542391 < C/S temperature (K) = 0.894686 0.774630 < Pressure (GPa) = -0.225141 0.244742 < Cell parameter : a (A) = 9.216913 9.220999 < Cell parameter : b (A) = 9.216886 9.220204 < Cell parameter : c (A) = 9.217327 9.222272 < Cell angle : alpha (o) = 94.734340 94.741348 < Cell angle : beta (o) = 94.734364 94.748173 < Cell angle : gamma (o) = 94.733640 94.732701 < Cell volume : (A**3) = 774.536817 775.551184 --- > Kinetic energy (eV) = 1.354638 1.355169 > Potential energy (eV) = -1541.123713 -1540.751689 > Total energy (eV) = -1539.769076 -1539.396521 > Temperature (K) = 299.426691 299.544037 > C/S temperature (K) = 0.895218 0.775200 > Pressure (GPa) = -0.225712 0.244277 > Cell parameter : a (A) = 9.216895 9.220991 > Cell parameter : b (A) = 9.216827 9.220189 > Cell parameter : c (A) = 9.217330 9.222262 > Cell angle : alpha (o) = 94.734409 94.741257 > Cell angle : beta (o) = 94.734554 94.748139 > Cell angle : gamma (o) = 94.733664 94.732713 > Cell volume : (A**3) = 774.530173 775.548522 1436,1448c1435,1447 < Kinetic energy (eV) = 1.354763 1.355156 < Potential energy (eV) = -1540.968175 -1540.754472 < Total energy (eV) = -1539.613412 -1539.399316 < Temperature (K) = 299.454375 299.541305 < C/S temperature (K) = 0.908051 0.776277 < Pressure (GPa) = -0.340528 0.237533 < Cell parameter : a (A) = 9.216772 9.220947 < Cell parameter : b (A) = 9.216713 9.220161 < Cell parameter : c (A) = 9.216860 9.222206 < Cell angle : alpha (o) = 94.727902 94.741182 < Cell angle : beta (o) = 94.730751 94.747958 < Cell angle : gamma (o) = 94.731983 94.732692 < Cell volume : (A**3) = 774.485560 775.538029 --- > Kinetic energy (eV) = 1.354714 1.355163 > Potential energy (eV) = -1540.968739 -1540.754369 > Total energy (eV) = -1539.614025 -1539.399206 > Temperature (K) = 299.443584 299.542797 > C/S temperature (K) = 0.902144 0.776767 > Pressure (GPa) = -0.339758 0.237082 > Cell parameter : a (A) = 9.216757 9.220939 > Cell parameter : b (A) = 9.216650 9.220145 > Cell parameter : c (A) = 9.216862 9.222196 > Cell angle : alpha (o) = 94.727901 94.741092 > Cell angle : beta (o) = 94.730920 94.747926 > Cell angle : gamma (o) = 94.732032 94.732705 > Cell volume : (A**3) = 774.478919 775.535317 1451,1463c1450,1462 < Kinetic energy (eV) = 1.357263 1.355182 < Potential energy (eV) = -1540.924536 -1540.756546 < Total energy (eV) = -1539.567273 -1539.401364 < Temperature (K) = 300.007083 299.546985 < C/S temperature (K) = 0.891174 0.777678 < Pressure (GPa) = -0.456130 0.229095 < Cell parameter : a (A) = 9.216450 9.220892 < Cell parameter : b (A) = 9.216282 9.220114 < Cell parameter : c (A) = 9.216588 9.222137 < Cell angle : alpha (o) = 94.721434 94.740941 < Cell angle : beta (o) = 94.729229 94.747730 < Cell angle : gamma (o) = 94.728521 94.732641 < Cell volume : (A**3) = 774.413420 775.524314 --- > Kinetic energy (eV) = 1.357242 1.355188 > Potential energy (eV) = -1540.925622 -1540.756457 > Total energy (eV) = -1539.568380 -1539.401269 > Temperature (K) = 300.002266 299.548400 > C/S temperature (K) = 0.887592 0.778119 > Pressure (GPa) = -0.452995 0.228689 > Cell parameter : a (A) = 9.216436 9.220884 > Cell parameter : b (A) = 9.216216 9.220097 > Cell parameter : c (A) = 9.216594 9.222127 > Cell angle : alpha (o) = 94.721377 94.740852 > Cell angle : beta (o) = 94.729388 94.747700 > Cell angle : gamma (o) = 94.728580 94.732655 > Cell volume : (A**3) = 774.407144 775.521559 1466,1478c1465,1477 < Kinetic energy (eV) = 1.359031 1.355228 < Potential energy (eV) = -1541.181290 -1540.761663 < Total energy (eV) = -1539.822259 -1539.406435 < Temperature (K) = 300.397760 299.557235 < C/S temperature (K) = 0.909144 0.779262 < Pressure (GPa) = -0.474842 0.220640 < Cell parameter : a (A) = 9.215948 9.220833 < Cell parameter : b (A) = 9.215692 9.220060 < Cell parameter : c (A) = 9.216559 9.222070 < Cell angle : alpha (o) = 94.719413 94.740682 < Cell angle : beta (o) = 94.729909 94.747515 < Cell angle : gamma (o) = 94.724368 94.732542 < Cell volume : (A**3) = 774.326073 775.509877 --- > Kinetic energy (eV) = 1.359007 1.355234 > Potential energy (eV) = -1541.180994 -1540.761572 > Total energy (eV) = -1539.821986 -1539.406338 > Temperature (K) = 300.392577 299.558571 > C/S temperature (K) = 0.909066 0.779697 > Pressure (GPa) = -0.470950 0.220284 > Cell parameter : a (A) = 9.215935 9.220825 > Cell parameter : b (A) = 9.215625 9.220043 > Cell parameter : c (A) = 9.216575 9.222060 > Cell angle : alpha (o) = 94.719354 94.740593 > Cell angle : beta (o) = 94.730095 94.747488 > Cell angle : gamma (o) = 94.724407 94.732555 > Cell volume : (A**3) = 774.320467 775.507088 1481,1493c1480,1492 < Kinetic energy (eV) = 1.354578 1.355221 < Potential energy (eV) = -1541.229804 -1540.767236 < Total energy (eV) = -1539.875226 -1539.412016 < Temperature (K) = 299.413460 299.555523 < C/S temperature (K) = 0.946298 0.781251 < Pressure (GPa) = -0.244712 0.215119 < Cell parameter : a (A) = 9.215546 9.220770 < Cell parameter : b (A) = 9.215269 9.220003 < Cell parameter : c (A) = 9.216617 9.222005 < Cell angle : alpha (o) = 94.722956 94.740471 < Cell angle : beta (o) = 94.731753 94.747327 < Cell angle : gamma (o) = 94.722890 94.732427 < Cell volume : (A**3) = 774.256789 775.494959 --- > Kinetic energy (eV) = 1.354596 1.355227 > Potential energy (eV) = -1541.227579 -1540.767120 > Total energy (eV) = -1539.872984 -1539.411893 > Temperature (K) = 299.417371 299.556890 > C/S temperature (K) = 0.948159 0.781702 > Pressure (GPa) = -0.242467 0.214795 > Cell parameter : a (A) = 9.215533 9.220762 > Cell parameter : b (A) = 9.215201 9.219986 > Cell parameter : c (A) = 9.216641 9.221996 > Cell angle : alpha (o) = 94.722936 94.740382 > Cell angle : beta (o) = 94.731986 94.747304 > Cell angle : gamma (o) = 94.722897 94.732440 > Cell volume : (A**3) = 774.251769 775.492144 1496,1508c1495,1507 < Kinetic energy (eV) = 1.354485 1.355212 < Potential energy (eV) = -1540.972847 -1540.769655 < Total energy (eV) = -1539.618362 -1539.414444 < Temperature (K) = 299.392920 299.553610 < C/S temperature (K) = 0.921724 0.782903 < Pressure (GPa) = 0.086060 0.213605 < Cell parameter : a (A) = 9.215503 9.220708 < Cell parameter : b (A) = 9.215237 9.219947 < Cell parameter : c (A) = 9.216688 9.221942 < Cell angle : alpha (o) = 94.729779 94.740345 < Cell angle : beta (o) = 94.733482 94.747164 < Cell angle : gamma (o) = 94.725388 94.732344 < Cell volume : (A**3) = 774.242898 775.480229 --- > Kinetic energy (eV) = 1.354466 1.355218 > Potential energy (eV) = -1540.972983 -1540.769542 > Total energy (eV) = -1539.618518 -1539.414324 > Temperature (K) = 299.388664 299.554911 > C/S temperature (K) = 0.916579 0.783289 > Pressure (GPa) = 0.085473 0.213277 > Cell parameter : a (A) = 9.215489 9.220700 > Cell parameter : b (A) = 9.215169 9.219929 > Cell parameter : c (A) = 9.216715 9.221934 > Cell angle : alpha (o) = 94.729787 94.740258 > Cell angle : beta (o) = 94.733740 94.747144 > Cell angle : gamma (o) = 94.725358 94.732357 > Cell volume : (A**3) = 774.238033 775.477389 1511,1523c1510,1522 < Kinetic energy (eV) = 1.356369 1.355225 < Potential energy (eV) = -1540.915817 -1540.771355 < Total energy (eV) = -1539.559449 -1539.416130 < Temperature (K) = 299.809277 299.556583 < C/S temperature (K) = 0.901569 0.784283 < Pressure (GPa) = 0.213249 0.213592 < Cell parameter : a (A) = 9.215709 9.220650 < Cell parameter : b (A) = 9.215397 9.219894 < Cell parameter : c (A) = 9.216834 9.221883 < Cell angle : alpha (o) = 94.736049 94.740295 < Cell angle : beta (o) = 94.734676 94.747019 < Cell angle : gamma (o) = 94.727901 94.732292 < Cell volume : (A**3) = 774.273651 775.466199 --- > Kinetic energy (eV) = 1.356331 1.355231 > Potential energy (eV) = -1540.916143 -1540.771247 > Total energy (eV) = -1539.559812 -1539.416016 > Temperature (K) = 299.800990 299.557772 > C/S temperature (K) = 0.899015 0.784635 > Pressure (GPa) = 0.211233 0.213245 > Cell parameter : a (A) = 9.215693 9.220641 > Cell parameter : b (A) = 9.215327 9.219875 > Cell parameter : c (A) = 9.216861 9.221875 > Cell angle : alpha (o) = 94.736049 94.740209 > Cell angle : beta (o) = 94.734932 94.747002 > Cell angle : gamma (o) = 94.727828 94.732304 > Cell volume : (A**3) = 774.268507 775.463333 1526,1538c1525,1537 < Kinetic energy (eV) = 1.357236 1.355248 < Potential energy (eV) = -1540.969109 -1540.773628 < Total energy (eV) = -1539.611873 -1539.418380 < Temperature (K) = 300.001038 299.561692 < C/S temperature (K) = 0.915382 0.785790 < Pressure (GPa) = 0.172261 0.213107 < Cell parameter : a (A) = 9.215899 9.220595 < Cell parameter : b (A) = 9.215383 9.219842 < Cell parameter : c (A) = 9.217120 9.221828 < Cell angle : alpha (o) = 94.738437 94.740274 < Cell angle : beta (o) = 94.735909 94.746891 < Cell angle : gamma (o) = 94.726869 94.732230 < Cell volume : (A**3) = 774.309300 775.452902 --- > Kinetic energy (eV) = 1.357186 1.355253 > Potential energy (eV) = -1540.968385 -1540.773513 > Total energy (eV) = -1539.611199 -1539.418259 > Temperature (K) = 299.990023 299.562741 > C/S temperature (K) = 0.910025 0.786076 > Pressure (GPa) = 0.170552 0.212745 > Cell parameter : a (A) = 9.215882 9.220587 > Cell parameter : b (A) = 9.215312 9.219823 > Cell parameter : c (A) = 9.217146 9.221820 > Cell angle : alpha (o) = 94.738423 94.740188 > Cell angle : beta (o) = 94.736157 94.746877 > Cell angle : gamma (o) = 94.726775 94.732241 > Cell volume : (A**3) = 774.303801 775.450005 1541,1553c1540,1552 < Kinetic energy (eV) = 1.356918 1.355267 < Potential energy (eV) = -1541.057221 -1540.776851 < Total energy (eV) = -1539.700303 -1539.421583 < Temperature (K) = 299.930768 299.565886 < C/S temperature (K) = 0.934327 0.787478 < Pressure (GPa) = 0.182186 0.212748 < Cell parameter : a (A) = 9.216016 9.220543 < Cell parameter : b (A) = 9.215183 9.219789 < Cell parameter : c (A) = 9.217534 9.221779 < Cell angle : alpha (o) = 94.736947 94.740236 < Cell angle : beta (o) = 94.738176 94.746792 < Cell angle : gamma (o) = 94.724122 94.732138 < Cell volume : (A**3) = 774.339451 775.440249 --- > Kinetic energy (eV) = 1.356902 1.355272 > Potential energy (eV) = -1541.056549 -1540.776729 > Total energy (eV) = -1539.699647 -1539.421457 > Temperature (K) = 299.927284 299.566883 > C/S temperature (K) = 0.932241 0.787737 > Pressure (GPa) = 0.180855 0.212374 > Cell parameter : a (A) = 9.215998 9.220535 > Cell parameter : b (A) = 9.215109 9.219769 > Cell parameter : c (A) = 9.217559 9.221772 > Cell angle : alpha (o) = 94.736951 94.740151 > Cell angle : beta (o) = 94.738429 94.746781 > Cell angle : gamma (o) = 94.724041 94.732147 > Cell volume : (A**3) = 774.333675 775.437319 1556,1568c1555,1567 < Kinetic energy (eV) = 1.355601 1.355271 < Potential energy (eV) = -1541.008351 -1540.779452 < Total energy (eV) = -1539.652750 -1539.424181 < Temperature (K) = 299.639548 299.566714 < C/S temperature (K) = 0.957152 0.789384 < Pressure (GPa) = 0.267695 0.213354 < Cell parameter : a (A) = 9.216154 9.220494 < Cell parameter : b (A) = 9.215055 9.219736 < Cell parameter : c (A) = 9.217975 9.221737 < Cell angle : alpha (o) = 94.733836 94.740164 < Cell angle : beta (o) = 94.740746 94.746725 < Cell angle : gamma (o) = 94.722325 94.732028 < Cell volume : (A**3) = 774.380239 775.428339 --- > Kinetic energy (eV) = 1.355618 1.355276 > Potential energy (eV) = -1541.009226 -1540.779341 > Total energy (eV) = -1539.653608 -1539.424065 > Temperature (K) = 299.643327 299.567742 > C/S temperature (K) = 0.955879 0.789626 > Pressure (GPa) = 0.266550 0.212972 > Cell parameter : a (A) = 9.216134 9.220485 > Cell parameter : b (A) = 9.214979 9.219716 > Cell parameter : c (A) = 9.218003 9.221730 > Cell angle : alpha (o) = 94.733897 94.740081 > Cell angle : beta (o) = 94.741027 94.746717 > Cell angle : gamma (o) = 94.722258 94.732036 > Cell volume : (A**3) = 774.374222 775.425374 1571,1583c1570,1582 < Kinetic energy (eV) = 1.357434 1.355295 < Potential energy (eV) = -1540.982431 -1540.781707 < Total energy (eV) = -1539.624996 -1539.426412 < Temperature (K) = 300.044881 299.572027 < C/S temperature (K) = 0.933785 0.790989 < Pressure (GPa) = 0.200364 0.213197 < Cell parameter : a (A) = 9.216336 9.220448 < Cell parameter : b (A) = 9.215171 9.219685 < Cell parameter : c (A) = 9.218194 9.221697 < Cell angle : alpha (o) = 94.730964 94.740062 < Cell angle : beta (o) = 94.741051 94.746661 < Cell angle : gamma (o) = 94.722622 94.731923 < Cell volume : (A**3) = 774.426494 775.417207 --- > Kinetic energy (eV) = 1.357502 1.355301 > Potential energy (eV) = -1540.985767 -1540.781635 > Total energy (eV) = -1539.628265 -1539.426334 > Temperature (K) = 300.059838 299.573210 > C/S temperature (K) = 0.941042 0.791308 > Pressure (GPa) = 0.200742 0.212823 > Cell parameter : a (A) = 9.216312 9.220439 > Cell parameter : b (A) = 9.215095 9.219664 > Cell parameter : c (A) = 9.218227 9.221691 > Cell angle : alpha (o) = 94.731113 94.739981 > Cell angle : beta (o) = 94.741384 94.746657 > Cell angle : gamma (o) = 94.722555 94.731931 > Cell volume : (A**3) = 774.420355 775.414207 1586,1598c1585,1597 < Kinetic energy (eV) = 1.356792 1.355312 < Potential energy (eV) = -1541.087452 -1540.785067 < Total energy (eV) = -1539.730659 -1539.429755 < Temperature (K) = 299.902974 299.575664 < C/S temperature (K) = 0.930932 0.792527 < Pressure (GPa) = -0.055702 0.210238 < Cell parameter : a (A) = 9.216487 9.220404 < Cell parameter : b (A) = 9.215444 9.219639 < Cell parameter : c (A) = 9.217942 9.221656 < Cell angle : alpha (o) = 94.729778 94.739949 < Cell angle : beta (o) = 94.738357 94.746570 < Cell angle : gamma (o) = 94.726281 94.731861 < Cell volume : (A**3) = 774.441185 775.406481 --- > Kinetic energy (eV) = 1.356702 1.355316 > Potential energy (eV) = -1541.088176 -1540.785003 > Total energy (eV) = -1539.731474 -1539.429688 > Temperature (K) = 299.882916 299.576613 > C/S temperature (K) = 0.925007 0.792778 > Pressure (GPa) = -0.051827 0.209911 > Cell parameter : a (A) = 9.216458 9.220395 > Cell parameter : b (A) = 9.215373 9.219617 > Cell parameter : c (A) = 9.217981 9.221650 > Cell angle : alpha (o) = 94.730012 94.739872 > Cell angle : beta (o) = 94.738733 94.746570 > Cell angle : gamma (o) = 94.726214 94.731868 > Cell volume : (A**3) = 774.435425 775.403451 1601,1613c1600,1612 < Kinetic energy (eV) = 1.356639 1.355326 < Potential energy (eV) = -1541.071558 -1540.788181 < Total energy (eV) = -1539.714918 -1539.432855 < Temperature (K) = 299.869155 299.578854 < C/S temperature (K) = 0.953387 0.794275 < Pressure (GPa) = -0.313964 0.204549 < Cell parameter : a (A) = 9.216569 9.220362 < Cell parameter : b (A) = 9.215623 9.219595 < Cell parameter : c (A) = 9.217326 9.221609 < Cell angle : alpha (o) = 94.730577 94.739847 < Cell angle : beta (o) = 94.734491 94.746439 < Cell angle : gamma (o) = 94.732506 94.731868 < Cell volume : (A**3) = 774.407501 775.395623 --- > Kinetic energy (eV) = 1.356578 1.355330 > Potential energy (eV) = -1541.071083 -1540.788113 > Total energy (eV) = -1539.714505 -1539.432783 > Temperature (K) = 299.855686 299.579647 > C/S temperature (K) = 0.945396 0.794437 > Pressure (GPa) = -0.309258 0.204277 > Cell parameter : a (A) = 9.216538 9.220353 > Cell parameter : b (A) = 9.215559 9.219573 > Cell parameter : c (A) = 9.217371 9.221603 > Cell angle : alpha (o) = 94.730854 94.739774 > Cell angle : beta (o) = 94.734864 94.746443 > Cell angle : gamma (o) = 94.732433 94.731874 > Cell volume : (A**3) = 774.402573 775.392572 1616,1628c1615,1627 < Kinetic energy (eV) = 1.355661 1.355330 < Potential energy (eV) = -1541.062129 -1540.791127 < Total energy (eV) = -1539.706468 -1539.435797 < Temperature (K) = 299.652804 299.579649 < C/S temperature (K) = 0.931982 0.795756 < Pressure (GPa) = -0.528458 0.196688 < Cell parameter : a (A) = 9.216497 9.220321 < Cell parameter : b (A) = 9.215408 9.219550 < Cell parameter : c (A) = 9.216722 9.221556 < Cell angle : alpha (o) = 94.731534 94.739757 < Cell angle : beta (o) = 94.731228 94.746275 < Cell angle : gamma (o) = 94.736383 94.731917 < Cell volume : (A**3) = 774.330752 775.384173 --- > Kinetic energy (eV) = 1.355638 1.355333 > Potential energy (eV) = -1541.063168 -1540.791071 > Total energy (eV) = -1539.707529 -1539.435738 > Temperature (K) = 299.647872 299.580380 > C/S temperature (K) = 0.928807 0.795881 > Pressure (GPa) = -0.525515 0.196449 > Cell parameter : a (A) = 9.216466 9.220311 > Cell parameter : b (A) = 9.215348 9.219527 > Cell parameter : c (A) = 9.216770 9.221551 > Cell angle : alpha (o) = 94.731805 94.739688 > Cell angle : beta (o) = 94.731553 94.746283 > Cell angle : gamma (o) = 94.736276 94.731922 > Cell volume : (A**3) = 774.326524 775.381109 1631,1643c1630,1642 < Kinetic energy (eV) = 1.356176 1.355339 < Potential energy (eV) = -1540.973203 -1540.793064 < Total energy (eV) = -1539.617026 -1539.437725 < Temperature (K) = 299.766801 299.581640 < C/S temperature (K) = 0.908653 0.796957 < Pressure (GPa) = -0.641225 0.187801 < Cell parameter : a (A) = 9.216179 9.220277 < Cell parameter : b (A) = 9.214688 9.219498 < Cell parameter : c (A) = 9.216415 9.221502 < Cell angle : alpha (o) = 94.731154 94.739666 < Cell angle : beta (o) = 94.729925 94.746101 < Cell angle : gamma (o) = 94.734082 94.731940 < Cell volume : (A**3) = 774.222693 775.371817 --- > Kinetic energy (eV) = 1.356035 1.355340 > Potential energy (eV) = -1540.975415 -1540.793032 > Total energy (eV) = -1539.619380 -1539.437691 > Temperature (K) = 299.735463 299.582030 > C/S temperature (K) = 0.890892 0.796892 > Pressure (GPa) = -0.639898 0.187579 > Cell parameter : a (A) = 9.216150 9.220267 > Cell parameter : b (A) = 9.214629 9.219475 > Cell parameter : c (A) = 9.216464 9.221497 > Cell angle : alpha (o) = 94.731413 94.739600 > Cell angle : beta (o) = 94.730204 94.746112 > Cell angle : gamma (o) = 94.733936 94.731943 > Cell volume : (A**3) = 774.218812 775.368745 1646,1658c1645,1657 < Kinetic energy (eV) = 1.357899 1.355366 < Potential energy (eV) = -1541.084829 -1540.796135 < Total energy (eV) = -1539.726930 -1539.440769 < Temperature (K) = 300.147670 299.587598 < C/S temperature (K) = 0.920497 0.798257 < Pressure (GPa) = -0.540743 0.180159 < Cell parameter : a (A) = 9.215702 9.220229 < Cell parameter : b (A) = 9.213813 9.219439 < Cell parameter : c (A) = 9.216383 9.221448 < Cell angle : alpha (o) = 94.730291 94.739567 < Cell angle : beta (o) = 94.731957 94.745953 < Cell angle : gamma (o) = 94.728486 94.731903 < Cell volume : (A**3) = 774.111788 775.358553 --- > Kinetic energy (eV) = 1.357916 1.355368 > Potential energy (eV) = -1541.087490 -1540.796131 > Total energy (eV) = -1539.729574 -1539.440764 > Temperature (K) = 300.151381 299.588023 > C/S temperature (K) = 0.924465 0.798235 > Pressure (GPa) = -0.539840 0.179949 > Cell parameter : a (A) = 9.215673 9.220219 > Cell parameter : b (A) = 9.213752 9.219415 > Cell parameter : c (A) = 9.216433 9.221444 > Cell angle : alpha (o) = 94.730543 94.739505 > Cell angle : beta (o) = 94.732217 94.745966 > Cell angle : gamma (o) = 94.728326 94.731905 > Cell volume : (A**3) = 774.108056 775.355474 1661,1673c1660,1672 < Kinetic energy (eV) = 1.355894 1.355371 < Potential energy (eV) = -1541.140276 -1540.799720 < Total energy (eV) = -1539.784382 -1539.444348 < Temperature (K) = 299.704438 299.588815 < C/S temperature (K) = 0.941386 0.799748 < Pressure (GPa) = -0.220621 0.176000 < Cell parameter : a (A) = 9.215302 9.220177 < Cell parameter : b (A) = 9.213320 9.219375 < Cell parameter : c (A) = 9.216425 9.221396 < Cell angle : alpha (o) = 94.729911 94.739467 < Cell angle : beta (o) = 94.736196 94.745851 < Cell angle : gamma (o) = 94.724833 94.731830 < Cell volume : (A**3) = 774.040047 775.344819 --- > Kinetic energy (eV) = 1.355854 1.355373 > Potential energy (eV) = -1541.140396 -1540.799717 > Total energy (eV) = -1539.784542 -1539.444345 > Temperature (K) = 299.695595 299.589144 > C/S temperature (K) = 0.939626 0.799708 > Pressure (GPa) = -0.219376 0.175806 > Cell parameter : a (A) = 9.215274 9.220167 > Cell parameter : b (A) = 9.213259 9.219351 > Cell parameter : c (A) = 9.216476 9.221392 > Cell angle : alpha (o) = 94.730143 94.739407 > Cell angle : beta (o) = 94.736447 94.745867 > Cell angle : gamma (o) = 94.724677 94.731830 > Cell volume : (A**3) = 774.036473 775.341735 1676,1688c1675,1687 < Kinetic energy (eV) = 1.355742 1.355375 < Potential energy (eV) = -1541.031774 -1540.802112 < Total energy (eV) = -1539.676032 -1539.446737 < Temperature (K) = 299.670761 299.589660 < C/S temperature (K) = 0.935661 0.801149 < Pressure (GPa) = 0.114912 0.175372 < Cell parameter : a (A) = 9.215138 9.220125 < Cell parameter : b (A) = 9.213399 9.219313 < Cell parameter : c (A) = 9.216451 9.221345 < Cell angle : alpha (o) = 94.730011 94.739369 < Cell angle : beta (o) = 94.739342 94.745784 < Cell angle : gamma (o) = 94.724309 94.731752 < Cell volume : (A**3) = 774.031716 775.331282 --- > Kinetic energy (eV) = 1.355709 1.355376 > Potential energy (eV) = -1541.029323 -1540.802084 > Total energy (eV) = -1539.673614 -1539.446708 > Temperature (K) = 299.663446 299.589910 > C/S temperature (K) = 0.933181 0.801084 > Pressure (GPa) = 0.115895 0.175190 > Cell parameter : a (A) = 9.215109 9.220115 > Cell parameter : b (A) = 9.213339 9.219289 > Cell parameter : c (A) = 9.216504 9.221342 > Cell angle : alpha (o) = 94.730219 94.739313 > Cell angle : beta (o) = 94.739588 94.745802 > Cell angle : gamma (o) = 94.724164 94.731751 > Cell volume : (A**3) = 774.028358 775.328195 1691,1703c1690,1702 < Kinetic energy (eV) = 1.357377 1.355395 < Potential energy (eV) = -1541.067735 -1540.804822 < Total energy (eV) = -1539.710357 -1539.449427 < Temperature (K) = 300.032287 299.594176 < C/S temperature (K) = 0.914055 0.802301 < Pressure (GPa) = 0.245923 0.176084 < Cell parameter : a (A) = 9.215201 9.220075 < Cell parameter : b (A) = 9.213778 9.219257 < Cell parameter : c (A) = 9.216483 9.221295 < Cell angle : alpha (o) = 94.731266 94.739286 < Cell angle : beta (o) = 94.740047 94.745725 < Cell angle : gamma (o) = 94.725620 94.731690 < Cell volume : (A**3) = 774.067526 775.318386 --- > Kinetic energy (eV) = 1.357354 1.355396 > Potential energy (eV) = -1541.066217 -1540.804780 > Total energy (eV) = -1539.708863 -1539.449383 > Temperature (K) = 300.027106 299.594371 > C/S temperature (K) = 0.909152 0.802187 > Pressure (GPa) = 0.245291 0.175897 > Cell parameter : a (A) = 9.215170 9.220065 > Cell parameter : b (A) = 9.213719 9.219232 > Cell parameter : c (A) = 9.216538 9.221293 > Cell angle : alpha (o) = 94.731468 94.739233 > Cell angle : beta (o) = 94.740301 94.745746 > Cell angle : gamma (o) = 94.725485 94.731687 > Cell volume : (A**3) = 774.064246 775.315297 1706,1718c1705,1717 < Kinetic energy (eV) = 1.356488 1.355406 < Potential energy (eV) = -1541.134205 -1540.808149 < Total energy (eV) = -1539.777717 -1539.452743 < Temperature (K) = 299.835647 299.596616 < C/S temperature (K) = 0.915759 0.803447 < Pressure (GPa) = 0.209178 0.176409 < Cell parameter : a (A) = 9.215415 9.220028 < Cell parameter : b (A) = 9.214064 9.219204 < Cell parameter : c (A) = 9.216545 9.221247 < Cell angle : alpha (o) = 94.733848 94.739231 < Cell angle : beta (o) = 94.739327 94.745661 < Cell angle : gamma (o) = 94.727479 94.731647 < Cell volume : (A**3) = 774.110124 775.306181 --- > Kinetic energy (eV) = 1.356488 1.355407 > Potential energy (eV) = -1541.134200 -1540.808107 > Total energy (eV) = -1539.777712 -1539.452700 > Temperature (K) = 299.835786 299.596810 > C/S temperature (K) = 0.915055 0.803327 > Pressure (GPa) = 0.205937 0.176191 > Cell parameter : a (A) = 9.215380 9.220017 > Cell parameter : b (A) = 9.214007 9.219179 > Cell parameter : c (A) = 9.216598 9.221245 > Cell angle : alpha (o) = 94.734047 94.739180 > Cell angle : beta (o) = 94.739583 94.745683 > Cell angle : gamma (o) = 94.727332 94.731643 > Cell volume : (A**3) = 774.106516 775.303087 1721,1733c1720,1732 < Kinetic energy (eV) = 1.356879 1.355421 < Potential energy (eV) = -1541.157112 -1540.811639 < Total energy (eV) = -1539.800233 -1539.456218 < Temperature (K) = 299.922124 299.599871 < C/S temperature (K) = 0.933377 0.804747 < Pressure (GPa) = 0.112821 0.175766 < Cell parameter : a (A) = 9.215638 9.219984 < Cell parameter : b (A) = 9.214093 9.219153 < Cell parameter : c (A) = 9.216658 9.221201 < Cell angle : alpha (o) = 94.735793 94.739197 < Cell angle : beta (o) = 94.737930 94.745583 < Cell angle : gamma (o) = 94.727722 94.731608 < Cell volume : (A**3) = 774.139854 775.294518 --- > Kinetic energy (eV) = 1.356865 1.355422 > Potential energy (eV) = -1541.156671 -1540.811593 > Total energy (eV) = -1539.799806 -1539.456171 > Temperature (K) = 299.918947 299.600031 > C/S temperature (K) = 0.933017 0.804624 > Pressure (GPa) = 0.108446 0.175507 > Cell parameter : a (A) = 9.215599 9.219973 > Cell parameter : b (A) = 9.214035 9.219128 > Cell parameter : c (A) = 9.216706 9.221200 > Cell angle : alpha (o) = 94.735975 94.739148 > Cell angle : beta (o) = 94.738170 94.745608 > Cell angle : gamma (o) = 94.727534 94.731602 > Cell volume : (A**3) = 774.135493 775.291411 1736,1748c1735,1747 < Kinetic energy (eV) = 1.356417 1.355431 < Potential energy (eV) = -1541.181504 -1540.815301 < Total energy (eV) = -1539.825087 -1539.459870 < Temperature (K) = 299.819962 299.602050 < C/S temperature (K) = 0.942520 0.806111 < Pressure (GPa) = 0.007222 0.174095 < Cell parameter : a (A) = 9.215716 9.219942 < Cell parameter : b (A) = 9.213941 9.219102 < Cell parameter : c (A) = 9.216781 9.221157 < Cell angle : alpha (o) = 94.735174 94.739157 < Cell angle : beta (o) = 94.736035 94.745489 < Cell angle : gamma (o) = 94.724962 94.731542 < Cell volume : (A**3) = 774.150574 775.283192 --- > Kinetic energy (eV) = 1.356506 1.355433 > Potential energy (eV) = -1541.180356 -1540.815244 > Total energy (eV) = -1539.823850 -1539.459811 > Temperature (K) = 299.839673 299.602404 > C/S temperature (K) = 0.953436 0.806097 > Pressure (GPa) = 0.004618 0.173813 > Cell parameter : a (A) = 9.215675 9.219930 > Cell parameter : b (A) = 9.213882 9.219076 > Cell parameter : c (A) = 9.216824 9.221157 > Cell angle : alpha (o) = 94.735339 94.739110 > Cell angle : beta (o) = 94.736264 94.745516 > Cell angle : gamma (o) = 94.724747 94.731534 > Cell volume : (A**3) = 774.145492 775.280066 1751,1763c1750,1762 < Kinetic energy (eV) = 1.355343 1.355430 < Potential energy (eV) = -1541.105144 -1540.818143 < Total energy (eV) = -1539.749801 -1539.462713 < Temperature (K) = 299.582629 299.601859 < C/S temperature (K) = 0.959187 0.807612 < Pressure (GPa) = -0.049158 0.171908 < Cell parameter : a (A) = 9.215664 9.219900 < Cell parameter : b (A) = 9.213870 9.219050 < Cell parameter : c (A) = 9.216746 9.221114 < Cell angle : alpha (o) = 94.732348 94.739091 < Cell angle : beta (o) = 94.734749 94.745384 < Cell angle : gamma (o) = 94.722113 94.731450 < Cell volume : (A**3) = 774.145751 775.272041 --- > Kinetic energy (eV) = 1.355359 1.355432 > Potential energy (eV) = -1541.102991 -1540.818065 > Total energy (eV) = -1539.747632 -1539.462633 > Temperature (K) = 299.586159 299.602244 > C/S temperature (K) = 0.962531 0.807631 > Pressure (GPa) = -0.049477 0.171625 > Cell parameter : a (A) = 9.215623 9.219888 > Cell parameter : b (A) = 9.213808 9.219024 > Cell parameter : c (A) = 9.216787 9.221114 > Cell angle : alpha (o) = 94.732503 94.739046 > Cell angle : beta (o) = 94.734973 94.745412 > Cell angle : gamma (o) = 94.721906 94.731439 > Cell volume : (A**3) = 774.140355 775.268892 1766,1778c1765,1777 < Kinetic energy (eV) = 1.355620 1.355432 < Potential energy (eV) = -1540.972180 -1540.819638 < Total energy (eV) = -1539.616560 -1539.464206 < Temperature (K) = 299.643810 299.602267 < C/S temperature (K) = 0.941808 0.808914 < Pressure (GPa) = -0.028356 0.169965 < Cell parameter : a (A) = 9.215633 9.219858 < Cell parameter : b (A) = 9.214081 9.219002 < Cell parameter : c (A) = 9.216437 9.221069 < Cell angle : alpha (o) = 94.728741 94.738990 < Cell angle : beta (o) = 94.734893 94.745282 < Cell angle : gamma (o) = 94.723401 94.731371 < Cell volume : (A**3) = 774.137578 775.261026 --- > Kinetic energy (eV) = 1.355870 1.355436 > Potential energy (eV) = -1540.970055 -1540.819541 > Total energy (eV) = -1539.614185 -1539.464104 > Temperature (K) = 299.699085 299.603185 > C/S temperature (K) = 0.969781 0.809205 > Pressure (GPa) = -0.028458 0.169684 > Cell parameter : a (A) = 9.215593 9.219847 > Cell parameter : b (A) = 9.214018 9.218976 > Cell parameter : c (A) = 9.216477 9.221069 > Cell angle : alpha (o) = 94.728883 94.738947 > Cell angle : beta (o) = 94.735097 94.745312 > Cell angle : gamma (o) = 94.723212 94.731360 > Cell volume : (A**3) = 774.132119 775.257855 1781,1793c1780,1792 < Kinetic energy (eV) = 1.356639 1.355444 < Potential energy (eV) = -1540.938468 -1540.820781 < Total energy (eV) = -1539.581830 -1539.465337 < Temperature (K) = 299.868972 299.604831 < C/S temperature (K) = 0.942605 0.810200 < Pressure (GPa) = 0.016834 0.168493 < Cell parameter : a (A) = 9.215680 9.219818 < Cell parameter : b (A) = 9.214461 9.218958 < Cell parameter : c (A) = 9.216040 9.221020 < Cell angle : alpha (o) = 94.725772 94.738863 < Cell angle : beta (o) = 94.735766 94.745190 < Cell angle : gamma (o) = 94.728099 94.731340 < Cell volume : (A**3) = 774.136943 775.250218 --- > Kinetic energy (eV) = 1.356779 1.355449 > Potential energy (eV) = -1540.938072 -1540.820680 > Total energy (eV) = -1539.581293 -1539.465231 > Temperature (K) = 299.899937 299.606038 > C/S temperature (K) = 0.956302 0.810619 > Pressure (GPa) = 0.015891 0.168205 > Cell parameter : a (A) = 9.215637 9.219806 > Cell parameter : b (A) = 9.214397 9.218932 > Cell parameter : c (A) = 9.216082 9.221021 > Cell angle : alpha (o) = 94.725911 94.738822 > Cell angle : beta (o) = 94.735946 94.745222 > Cell angle : gamma (o) = 94.727905 94.731326 > Cell volume : (A**3) = 774.131351 775.247024 1796,1808c1795,1807 < Kinetic energy (eV) = 1.357435 1.355463 < Potential energy (eV) = -1540.986443 -1540.822359 < Total energy (eV) = -1539.629008 -1539.466896 < Temperature (K) = 300.045118 299.609024 < C/S temperature (K) = 0.936795 0.811406 < Pressure (GPa) = -0.038237 0.166524 < Cell parameter : a (A) = 9.215693 9.219779 < Cell parameter : b (A) = 9.214713 9.218918 < Cell parameter : c (A) = 9.215833 9.220971 < Cell angle : alpha (o) = 94.725004 94.738731 < Cell angle : beta (o) = 94.736445 94.745107 < Cell angle : gamma (o) = 94.731962 94.731346 < Cell volume : (A**3) = 774.137164 775.239617 --- > Kinetic energy (eV) = 1.357423 1.355468 > Potential energy (eV) = -1540.986628 -1540.822261 > Total energy (eV) = -1539.629205 -1539.466793 > Temperature (K) = 300.042369 299.610194 > C/S temperature (K) = 0.936003 0.811813 > Pressure (GPa) = -0.039346 0.166229 > Cell parameter : a (A) = 9.215648 9.219766 > Cell parameter : b (A) = 9.214649 9.218891 > Cell parameter : c (A) = 9.215874 9.220972 > Cell angle : alpha (o) = 94.725160 94.738692 > Cell angle : beta (o) = 94.736620 94.745140 > Cell angle : gamma (o) = 94.731742 94.731330 > Cell volume : (A**3) = 774.131370 775.236398 1811,1823c1810,1822 < Kinetic energy (eV) = 1.357113 1.355478 < Potential energy (eV) = -1541.084697 -1540.824833 < Total energy (eV) = -1539.727584 -1539.469355 < Temperature (K) = 299.973895 299.612467 < C/S temperature (K) = 0.928562 0.812511 < Pressure (GPa) = -0.185424 0.163208 < Cell parameter : a (A) = 9.215600 9.219740 < Cell parameter : b (A) = 9.214702 9.218878 < Cell parameter : c (A) = 9.215752 9.220922 < Cell angle : alpha (o) = 94.726866 94.738619 < Cell angle : beta (o) = 94.736552 94.745026 < Cell angle : gamma (o) = 94.733518 94.731366 < Cell volume : (A**3) = 774.117280 775.229029 --- > Kinetic energy (eV) = 1.357191 1.355484 > Potential energy (eV) = -1541.083439 -1540.824725 > Total energy (eV) = -1539.726248 -1539.469241 > Temperature (K) = 299.991071 299.613787 > C/S temperature (K) = 0.937373 0.812998 > Pressure (GPa) = -0.187186 0.162899 > Cell parameter : a (A) = 9.215553 9.219727 > Cell parameter : b (A) = 9.214640 9.218851 > Cell parameter : c (A) = 9.215791 9.220923 > Cell angle : alpha (o) = 94.727048 94.738582 > Cell angle : beta (o) = 94.736731 94.745061 > Cell angle : gamma (o) = 94.733266 94.731349 > Cell volume : (A**3) = 774.111265 775.225784 1826,1838c1825,1837 < Kinetic energy (eV) = 1.355819 1.355481 < Potential energy (eV) = -1541.081690 -1540.827234 < Total energy (eV) = -1539.725872 -1539.471753 < Temperature (K) = 299.687721 299.613170 < C/S temperature (K) = 0.945377 0.813753 < Pressure (GPa) = -0.239832 0.159450 < Cell parameter : a (A) = 9.215449 9.219699 < Cell parameter : b (A) = 9.214561 9.218838 < Cell parameter : c (A) = 9.215587 9.220872 < Cell angle : alpha (o) = 94.729935 94.738538 < Cell angle : beta (o) = 94.735560 94.744938 < Cell angle : gamma (o) = 94.733713 94.731388 < Cell volume : (A**3) = 774.076126 775.218254 --- > Kinetic energy (eV) = 1.355851 1.355488 > Potential energy (eV) = -1541.081559 -1540.827125 > Total energy (eV) = -1539.725708 -1539.471638 > Temperature (K) = 299.694904 299.614545 > C/S temperature (K) = 0.946491 0.814246 > Pressure (GPa) = -0.242891 0.159115 > Cell parameter : a (A) = 9.215397 9.219686 > Cell parameter : b (A) = 9.214501 9.218810 > Cell parameter : c (A) = 9.215623 9.220873 > Cell angle : alpha (o) = 94.730138 94.738503 > Cell angle : beta (o) = 94.735745 94.744974 > Cell angle : gamma (o) = 94.733431 94.731368 > Cell volume : (A**3) = 774.069699 775.214979 1841,1853c1840,1852 < Kinetic energy (eV) = 1.355026 1.355477 < Potential energy (eV) = -1540.940341 -1540.828281 < Total energy (eV) = -1539.585315 -1539.472804 < Temperature (K) = 299.512567 299.612238 < C/S temperature (K) = 0.966514 0.815167 < Pressure (GPa) = -0.118916 0.156879 < Cell parameter : a (A) = 9.215287 9.219659 < Cell parameter : b (A) = 9.214473 9.218797 < Cell parameter : c (A) = 9.215392 9.220821 < Cell angle : alpha (o) = 94.731902 94.738476 < Cell angle : beta (o) = 94.733316 94.744830 < Cell angle : gamma (o) = 94.731816 94.731392 < Cell volume : (A**3) = 774.041415 775.207358 --- > Kinetic energy (eV) = 1.354981 1.355483 > Potential energy (eV) = -1540.941736 -1540.828186 > Total energy (eV) = -1539.586755 -1539.472703 > Temperature (K) = 299.502541 299.613508 > C/S temperature (K) = 0.960584 0.815601 > Pressure (GPa) = -0.121374 0.156525 > Cell parameter : a (A) = 9.215233 9.219645 > Cell parameter : b (A) = 9.214410 9.218769 > Cell parameter : c (A) = 9.215429 9.220823 > Cell angle : alpha (o) = 94.732130 94.738444 > Cell angle : beta (o) = 94.733538 94.744868 > Cell angle : gamma (o) = 94.731519 94.731369 > Cell volume : (A**3) = 774.034476 775.204049 1856,1868c1855,1867 < Kinetic energy (eV) = 1.356927 1.355490 < Potential energy (eV) = -1540.849753 -1540.828478 < Total energy (eV) = -1539.492826 -1539.472988 < Temperature (K) = 299.932703 299.615178 < C/S temperature (K) = 0.954409 0.816444 < Pressure (GPa) = 0.015518 0.155584 < Cell parameter : a (A) = 9.215130 9.219617 < Cell parameter : b (A) = 9.214501 9.218758 < Cell parameter : c (A) = 9.215330 9.220771 < Cell angle : alpha (o) = 94.731410 94.738412 < Cell angle : beta (o) = 94.731546 94.744708 < Cell angle : gamma (o) = 94.727576 94.731357 < Cell volume : (A**3) = 774.033356 775.196587 --- > Kinetic energy (eV) = 1.356920 1.355496 > Potential energy (eV) = -1540.851426 -1540.828399 > Total energy (eV) = -1539.494506 -1539.472903 > Temperature (K) = 299.931209 299.616422 > C/S temperature (K) = 0.953302 0.816864 > Pressure (GPa) = 0.016066 0.155238 > Cell parameter : a (A) = 9.215074 9.219603 > Cell parameter : b (A) = 9.214435 9.218730 > Cell parameter : c (A) = 9.215371 9.220773 > Cell angle : alpha (o) = 94.731678 94.738382 > Cell angle : beta (o) = 94.731845 94.744749 > Cell angle : gamma (o) = 94.727301 94.731332 > Cell volume : (A**3) = 774.026232 775.193243 1871,1883c1870,1882 < Kinetic energy (eV) = 1.358242 1.355515 < Potential energy (eV) = -1540.974639 -1540.829807 < Total energy (eV) = -1539.616397 -1539.474292 < Temperature (K) = 300.223351 299.620707 < C/S temperature (K) = 0.919442 0.817381 < Pressure (GPa) = -0.006909 0.154106 < Cell parameter : a (A) = 9.214980 9.219575 < Cell parameter : b (A) = 9.214569 9.218720 < Cell parameter : c (A) = 9.215382 9.220722 < Cell angle : alpha (o) = 94.729318 94.738329 < Cell angle : beta (o) = 94.732462 94.744597 < Cell angle : gamma (o) = 94.724096 94.731291 < Cell volume : (A**3) = 774.036549 775.186041 --- > Kinetic energy (eV) = 1.358464 1.355523 > Potential energy (eV) = -1540.976175 -1540.829743 > Total energy (eV) = -1539.617711 -1539.474220 > Temperature (K) = 300.272379 299.622386 > C/S temperature (K) = 0.947163 0.818048 > Pressure (GPa) = -0.003725 0.153792 > Cell parameter : a (A) = 9.214926 9.219561 > Cell parameter : b (A) = 9.214501 9.218691 > Cell parameter : c (A) = 9.215430 9.220724 > Cell angle : alpha (o) = 94.729622 94.738302 > Cell angle : beta (o) = 94.732834 94.744640 > Cell angle : gamma (o) = 94.723880 94.731264 > Cell volume : (A**3) = 774.029764 775.182666 1886,1898c1885,1897 < Kinetic energy (eV) = 1.357456 1.355533 < Potential energy (eV) = -1541.141001 -1540.832611 < Total energy (eV) = -1539.783545 -1539.477078 < Temperature (K) = 300.049689 299.624572 < C/S temperature (K) = 0.949663 0.818573 < Pressure (GPa) = -0.096555 0.151850 < Cell parameter : a (A) = 9.214812 9.219532 < Cell parameter : b (A) = 9.214526 9.218682 < Cell parameter : c (A) = 9.215470 9.220674 < Cell angle : alpha (o) = 94.727292 94.738229 < Cell angle : beta (o) = 94.735339 94.744514 < Cell angle : gamma (o) = 94.722794 94.731215 < Cell volume : (A**3) = 774.026808 775.175598 --- > Kinetic energy (eV) = 1.357503 1.355541 > Potential energy (eV) = -1541.141652 -1540.832553 > Total energy (eV) = -1539.784149 -1539.477012 > Temperature (K) = 300.060048 299.626329 > C/S temperature (K) = 0.957024 0.819300 > Pressure (GPa) = -0.092908 0.151572 > Cell parameter : a (A) = 9.214761 9.219517 > Cell parameter : b (A) = 9.214459 9.218653 > Cell parameter : c (A) = 9.215523 9.220678 > Cell angle : alpha (o) = 94.727608 94.738206 > Cell angle : beta (o) = 94.735754 94.744560 > Cell angle : gamma (o) = 94.722644 94.731187 > Cell volume : (A**3) = 774.020644 775.172197 1901,1913c1900,1912 < Kinetic energy (eV) = 1.355404 1.355532 < Potential energy (eV) = -1541.098935 -1540.834988 < Total energy (eV) = -1539.743532 -1539.479457 < Temperature (K) = 299.595981 299.624317 < C/S temperature (K) = 0.950018 0.819746 < Pressure (GPa) = -0.106193 0.149550 < Cell parameter : a (A) = 9.214619 9.219488 < Cell parameter : b (A) = 9.214389 9.218644 < Cell parameter : c (A) = 9.215549 9.220629 < Cell angle : alpha (o) = 94.725746 94.738118 < Cell angle : beta (o) = 94.736710 94.744444 < Cell angle : gamma (o) = 94.721746 94.731130 < Cell volume : (A**3) = 774.007106 775.165165 --- > Kinetic energy (eV) = 1.355546 1.355541 > Potential energy (eV) = -1541.099479 -1540.834936 > Total energy (eV) = -1539.743933 -1539.479395 > Temperature (K) = 299.627384 299.626338 > C/S temperature (K) = 0.964638 0.820598 > Pressure (GPa) = -0.103839 0.149295 > Cell parameter : a (A) = 9.214571 9.219473 > Cell parameter : b (A) = 9.214326 9.218615 > Cell parameter : c (A) = 9.215602 9.220632 > Cell angle : alpha (o) = 94.726067 94.738097 > Cell angle : beta (o) = 94.737150 94.744494 > Cell angle : gamma (o) = 94.721655 94.731102 > Cell volume : (A**3) = 774.001480 775.161744 1916,1928c1915,1927 < Kinetic energy (eV) = 1.356384 1.355539 < Potential energy (eV) = -1541.016589 -1540.836596 < Total energy (eV) = -1539.660205 -1539.481056 < Temperature (K) = 299.812637 299.625983 < C/S temperature (K) = 0.963248 0.821016 < Pressure (GPa) = -0.087083 0.147459 < Cell parameter : a (A) = 9.214508 9.219444 < Cell parameter : b (A) = 9.214373 9.218606 < Cell parameter : c (A) = 9.215424 9.220583 < Cell angle : alpha (o) = 94.724744 94.738000 < Cell angle : beta (o) = 94.734497 94.744356 < Cell angle : gamma (o) = 94.721704 94.731047 < Cell volume : (A**3) = 773.990038 775.154765 --- > Kinetic energy (eV) = 1.356363 1.355548 > Potential energy (eV) = -1541.017175 -1540.836549 > Total energy (eV) = -1539.660812 -1539.481001 > Temperature (K) = 299.808019 299.627946 > C/S temperature (K) = 0.961049 0.821841 > Pressure (GPa) = -0.085539 0.147220 > Cell parameter : a (A) = 9.214462 9.219429 > Cell parameter : b (A) = 9.214315 9.218576 > Cell parameter : c (A) = 9.215476 9.220587 > Cell angle : alpha (o) = 94.725079 94.737982 > Cell angle : beta (o) = 94.734948 94.744410 > Cell angle : gamma (o) = 94.721672 94.731018 > Cell volume : (A**3) = 773.984725 775.151328 1931,1943c1930,1942 < Kinetic energy (eV) = 1.357057 1.355553 < Potential energy (eV) = -1541.012447 -1540.838138 < Total energy (eV) = -1539.655390 -1539.482585 < Temperature (K) = 299.961406 299.628926 < C/S temperature (K) = 0.955587 0.822197 < Pressure (GPa) = -0.105617 0.145242 < Cell parameter : a (A) = 9.214553 9.219401 < Cell parameter : b (A) = 9.214587 9.218571 < Cell parameter : c (A) = 9.214937 9.220533 < Cell angle : alpha (o) = 94.724753 94.737883 < Cell angle : beta (o) = 94.729747 94.744228 < Cell angle : gamma (o) = 94.724841 94.730992 < Cell volume : (A**3) = 773.972830 775.144398 --- > Kinetic energy (eV) = 1.357116 1.355562 > Potential energy (eV) = -1541.013449 -1540.838101 > Total energy (eV) = -1539.656333 -1539.482539 > Temperature (K) = 299.974475 299.630986 > C/S temperature (K) = 0.961867 0.823069 > Pressure (GPa) = -0.104207 0.145018 > Cell parameter : a (A) = 9.214506 9.219386 > Cell parameter : b (A) = 9.214533 9.218541 > Cell parameter : c (A) = 9.214989 9.220538 > Cell angle : alpha (o) = 94.725104 94.737869 > Cell angle : beta (o) = 94.730192 94.744285 > Cell angle : gamma (o) = 94.724847 94.730964 > Cell volume : (A**3) = 773.967758 775.140946 1946,1958c1945,1957 < Kinetic energy (eV) = 1.358198 1.355576 < Potential energy (eV) = -1541.122377 -1540.840610 < Total energy (eV) = -1539.764179 -1539.485034 < Temperature (K) = 300.213702 299.634011 < C/S temperature (K) = 0.950788 0.823315 < Pressure (GPa) = -0.087236 0.143224 < Cell parameter : a (A) = 9.214649 9.219360 < Cell parameter : b (A) = 9.214845 9.218538 < Cell parameter : c (A) = 9.214360 9.220479 < Cell angle : alpha (o) = 94.725459 94.737775 < Cell angle : beta (o) = 94.725212 94.744062 < Cell angle : gamma (o) = 94.728724 94.730973 < Cell volume : (A**3) = 773.954082 775.134047 --- > Kinetic energy (eV) = 1.358372 1.355586 > Potential energy (eV) = -1541.124253 -1540.840589 > Total energy (eV) = -1539.765881 -1539.485003 > Temperature (K) = 300.252127 299.636387 > C/S temperature (K) = 0.971590 0.824361 > Pressure (GPa) = -0.086901 0.143004 > Cell parameter : a (A) = 9.214600 9.219344 > Cell parameter : b (A) = 9.214794 9.218508 > Cell parameter : c (A) = 9.214413 9.220484 > Cell angle : alpha (o) = 94.725826 94.737764 > Cell angle : beta (o) = 94.725655 94.744123 > Cell angle : gamma (o) = 94.728733 94.730945 > Cell volume : (A**3) = 773.949152 775.130583 1961,1973c1960,1972 < Kinetic energy (eV) = 1.357060 1.355588 < Potential energy (eV) = -1541.233188 -1540.843994 < Total energy (eV) = -1539.876128 -1539.488406 < Temperature (K) = 299.962031 299.636838 < C/S temperature (K) = 0.967186 0.824555 < Pressure (GPa) = 0.022160 0.142182 < Cell parameter : a (A) = 9.214706 9.219320 < Cell parameter : b (A) = 9.214926 9.218507 < Cell parameter : c (A) = 9.214133 9.220425 < Cell angle : alpha (o) = 94.726015 94.737674 < Cell angle : beta (o) = 94.723722 94.743887 < Cell angle : gamma (o) = 94.729666 94.730961 < Cell volume : (A**3) = 773.946589 775.123810 --- > Kinetic energy (eV) = 1.357121 1.355600 > Potential energy (eV) = -1541.234104 -1540.843981 > Total energy (eV) = -1539.876983 -1539.488382 > Temperature (K) = 299.975509 299.639310 > C/S temperature (K) = 0.975950 0.825668 > Pressure (GPa) = 0.021969 0.141962 > Cell parameter : a (A) = 9.214656 9.219304 > Cell parameter : b (A) = 9.214875 9.218477 > Cell parameter : c (A) = 9.214188 9.220430 > Cell angle : alpha (o) = 94.726411 94.737667 > Cell angle : beta (o) = 94.724185 94.743951 > Cell angle : gamma (o) = 94.729675 94.730934 > Cell volume : (A**3) = 773.941657 775.120333 1976,1988c1975,1987 < Kinetic energy (eV) = 1.355216 1.355585 < Potential energy (eV) = -1541.154826 -1540.846651 < Total energy (eV) = -1539.799610 -1539.491065 < Temperature (K) = 299.554491 299.636134 < C/S temperature (K) = 0.957669 0.825693 < Pressure (GPa) = 0.170026 0.142417 < Cell parameter : a (A) = 9.214784 9.219281 < Cell parameter : b (A) = 9.214887 9.218476 < Cell parameter : c (A) = 9.214342 9.220373 < Cell angle : alpha (o) = 94.726261 94.737577 < Cell angle : beta (o) = 94.726629 94.743739 < Cell angle : gamma (o) = 94.729227 94.730947 < Cell volume : (A**3) = 773.964068 775.113898 --- > Kinetic energy (eV) = 1.355273 1.355597 > Potential energy (eV) = -1541.153637 -1540.846628 > Total energy (eV) = -1539.798365 -1539.491031 > Temperature (K) = 299.567089 299.638693 > C/S temperature (K) = 0.967128 0.826877 > Pressure (GPa) = 0.170289 0.142201 > Cell parameter : a (A) = 9.214736 9.219265 > Cell parameter : b (A) = 9.214835 9.218446 > Cell parameter : c (A) = 9.214397 9.220378 > Cell angle : alpha (o) = 94.726689 94.737573 > Cell angle : beta (o) = 94.727120 94.743807 > Cell angle : gamma (o) = 94.729251 94.730919 > Cell volume : (A**3) = 773.959128 775.110409 1991,2003c1990,2002 < Kinetic energy (eV) = 1.356396 1.355592 < Potential energy (eV) = -1541.063105 -1540.848485 < Total energy (eV) = -1539.706709 -1539.492893 < Temperature (K) = 299.815388 299.637654 < C/S temperature (K) = 0.950292 0.826749 < Pressure (GPa) = 0.223183 0.143094 < Cell parameter : a (A) = 9.214903 9.219244 < Cell parameter : b (A) = 9.214912 9.218446 < Cell parameter : c (A) = 9.214731 9.220325 < Cell angle : alpha (o) = 94.726062 94.737479 < Cell angle : beta (o) = 94.731969 94.743640 < Cell angle : gamma (o) = 94.730110 94.730939 < Cell volume : (A**3) = 774.001505 775.104471 --- > Kinetic energy (eV) = 1.356504 1.355604 > Potential energy (eV) = -1541.059181 -1540.848429 > Total energy (eV) = -1539.702678 -1539.492825 > Temperature (K) = 299.839126 299.640392 > C/S temperature (K) = 0.963658 0.828036 > Pressure (GPa) = 0.224663 0.142893 > Cell parameter : a (A) = 9.214857 9.219227 > Cell parameter : b (A) = 9.214860 9.218416 > Cell parameter : c (A) = 9.214787 9.220331 > Cell angle : alpha (o) = 94.726497 94.737479 > Cell angle : beta (o) = 94.732472 94.743711 > Cell angle : gamma (o) = 94.730143 94.730913 > Cell volume : (A**3) = 773.996712 775.100970 2006,2018c2005,2017 < Kinetic energy (eV) = 1.356116 1.355596 < Potential energy (eV) = -1541.034736 -1540.850050 < Total energy (eV) = -1539.678620 -1539.494454 < Temperature (K) = 299.753498 299.638627 < C/S temperature (K) = 0.949628 0.827781 < Pressure (GPa) = 0.162069 0.143247 < Cell parameter : a (A) = 9.214958 9.219208 < Cell parameter : b (A) = 9.215054 9.218418 < Cell parameter : c (A) = 9.215007 9.220280 < Cell angle : alpha (o) = 94.724963 94.737374 < Cell angle : beta (o) = 94.735183 94.743569 < Cell angle : gamma (o) = 94.730968 94.730940 < Cell volume : (A**3) = 774.037580 775.095505 --- > Kinetic energy (eV) = 1.356389 1.355611 > Potential energy (eV) = -1541.031633 -1540.849969 > Total energy (eV) = -1539.675244 -1539.494358 > Temperature (K) = 299.813693 299.641848 > C/S temperature (K) = 0.976458 0.829283 > Pressure (GPa) = 0.164186 0.143066 > Cell parameter : a (A) = 9.214914 9.219191 > Cell parameter : b (A) = 9.215003 9.218387 > Cell parameter : c (A) = 9.215065 9.220287 > Cell angle : alpha (o) = 94.725397 94.737377 > Cell angle : beta (o) = 94.735692 94.743644 > Cell angle : gamma (o) = 94.731004 94.730913 > Cell volume : (A**3) = 774.033102 775.091997 2021,2033c2020,2032 < Kinetic energy (eV) = 1.357689 1.355614 < Potential energy (eV) = -1541.042854 -1540.851657 < Total energy (eV) = -1539.685165 -1539.496043 < Temperature (K) = 300.101139 299.642481 < C/S temperature (K) = 0.969882 0.828965 < Pressure (GPa) = 0.044018 0.142417 < Cell parameter : a (A) = 9.214959 9.219172 < Cell parameter : b (A) = 9.215250 9.218391 < Cell parameter : c (A) = 9.215005 9.220236 < Cell angle : alpha (o) = 94.723892 94.737261 < Cell angle : beta (o) = 94.734028 94.743489 < Cell angle : gamma (o) = 94.730706 94.730938 < Cell volume : (A**3) = 774.056943 775.086851 --- > Kinetic energy (eV) = 1.357588 1.355628 > Potential energy (eV) = -1541.043662 -1540.851583 > Total energy (eV) = -1539.686074 -1539.495955 > Temperature (K) = 300.078855 299.645490 > C/S temperature (K) = 0.957696 0.830353 > Pressure (GPa) = 0.047681 0.142267 > Cell parameter : a (A) = 9.214915 9.219155 > Cell parameter : b (A) = 9.215201 9.218360 > Cell parameter : c (A) = 9.215066 9.220243 > Cell angle : alpha (o) = 94.724353 94.737269 > Cell angle : beta (o) = 94.734551 94.743568 > Cell angle : gamma (o) = 94.730748 94.730912 > Cell volume : (A**3) = 774.052945 775.083338 2036,2048c2035,2047 < Kinetic energy (eV) = 1.357118 1.355626 < Potential energy (eV) = -1541.142542 -1540.854061 < Total energy (eV) = -1539.785424 -1539.498435 < Temperature (K) = 299.974956 299.645229 < C/S temperature (K) = 0.945739 0.829930 < Pressure (GPa) = -0.083628 0.140549 < Cell parameter : a (A) = 9.214994 9.219138 < Cell parameter : b (A) = 9.215374 9.218366 < Cell parameter : c (A) = 9.214755 9.220191 < Cell angle : alpha (o) = 94.724394 94.737155 < Cell angle : beta (o) = 94.730371 94.743381 < Cell angle : gamma (o) = 94.730741 94.730936 < Cell volume : (A**3) = 774.053068 775.078307 --- > Kinetic energy (eV) = 1.357205 1.355641 > Potential energy (eV) = -1541.141759 -1540.853981 > Total energy (eV) = -1539.784554 -1539.498340 > Temperature (K) = 299.994161 299.648371 > C/S temperature (K) = 0.958345 0.831411 > Pressure (GPa) = -0.076628 0.140459 > Cell parameter : a (A) = 9.214951 9.219121 > Cell parameter : b (A) = 9.215330 9.218335 > Cell parameter : c (A) = 9.214821 9.220198 > Cell angle : alpha (o) = 94.724889 94.737167 > Cell angle : beta (o) = 94.730900 94.743463 > Cell angle : gamma (o) = 94.730773 94.730911 > Cell volume : (A**3) = 774.049999 775.074798 2051,2063c2050,2062 < Kinetic energy (eV) = 1.355367 1.355624 < Potential energy (eV) = -1541.103691 -1540.856107 < Total energy (eV) = -1539.748324 -1539.500483 < Temperature (K) = 299.587866 299.644759 < C/S temperature (K) = 0.940866 0.830840 < Pressure (GPa) = -0.146190 0.138203 < Cell parameter : a (A) = 9.215007 9.219104 < Cell parameter : b (A) = 9.215290 9.218341 < Cell parameter : c (A) = 9.214539 9.220145 < Cell angle : alpha (o) = 94.726138 94.737065 < Cell angle : beta (o) = 94.727304 94.743249 < Cell angle : gamma (o) = 94.730435 94.730932 < Cell volume : (A**3) = 774.031054 775.069723 --- > Kinetic energy (eV) = 1.355451 1.355639 > Potential energy (eV) = -1541.101862 -1540.856013 > Total energy (eV) = -1539.746411 -1539.500374 > Temperature (K) = 299.606547 299.648028 > C/S temperature (K) = 0.949969 0.832383 > Pressure (GPa) = -0.137005 0.138188 > Cell parameter : a (A) = 9.214968 9.219087 > Cell parameter : b (A) = 9.215254 9.218310 > Cell parameter : c (A) = 9.214609 9.220153 > Cell angle : alpha (o) = 94.726617 94.737080 > Cell angle : beta (o) = 94.727804 94.743335 > Cell angle : gamma (o) = 94.730441 94.730907 > Cell volume : (A**3) = 774.029455 775.066230 2066,2078c2065,2077 < Kinetic energy (eV) = 1.355849 1.355626 < Potential energy (eV) = -1540.984504 -1540.857151 < Total energy (eV) = -1539.628655 -1539.501525 < Temperature (K) = 299.694445 299.645163 < C/S temperature (K) = 0.955548 0.831854 < Pressure (GPa) = -0.136414 0.135975 < Cell parameter : a (A) = 9.214914 9.219070 < Cell parameter : b (A) = 9.214944 9.218313 < Cell parameter : c (A) = 9.214634 9.220100 < Cell angle : alpha (o) = 94.727486 94.736987 < Cell angle : beta (o) = 94.726880 94.743116 < Cell angle : gamma (o) = 94.727474 94.730904 < Cell volume : (A**3) = 774.004625 775.061064 --- > Kinetic energy (eV) = 1.355823 1.355641 > Potential energy (eV) = -1540.982920 -1540.857045 > Total energy (eV) = -1539.627098 -1539.501404 > Temperature (K) = 299.688604 299.648358 > C/S temperature (K) = 0.953638 0.833369 > Pressure (GPa) = -0.128158 0.136027 > Cell parameter : a (A) = 9.214883 9.219052 > Cell parameter : b (A) = 9.214917 9.218282 > Cell parameter : c (A) = 9.214704 9.220108 > Cell angle : alpha (o) = 94.727883 94.737005 > Cell angle : beta (o) = 94.727332 94.743205 > Cell angle : gamma (o) = 94.727469 94.730879 > Cell volume : (A**3) = 774.004619 775.057599 2081,2093c2080,2092 < Kinetic energy (eV) = 1.356736 1.355635 < Potential energy (eV) = -1540.956520 -1540.857952 < Total energy (eV) = -1539.599784 -1539.502317 < Temperature (K) = 299.890512 299.647141 < C/S temperature (K) = 0.959794 0.832885 < Pressure (GPa) = -0.099163 0.134082 < Cell parameter : a (A) = 9.214787 9.219035 < Cell parameter : b (A) = 9.214508 9.218283 < Cell parameter : c (A) = 9.214937 9.220058 < Cell angle : alpha (o) = 94.727679 94.736912 < Cell angle : beta (o) = 94.729895 94.743009 < Cell angle : gamma (o) = 94.723816 94.730847 < Cell volume : (A**3) = 773.983295 775.052372 --- > Kinetic energy (eV) = 1.356838 1.355650 > Potential energy (eV) = -1540.956866 -1540.857850 > Total energy (eV) = -1539.600028 -1539.502199 > Temperature (K) = 299.913152 299.650494 > C/S temperature (K) = 0.968961 0.834462 > Pressure (GPa) = -0.094404 0.134172 > Cell parameter : a (A) = 9.214764 9.219018 > Cell parameter : b (A) = 9.214487 9.218252 > Cell parameter : c (A) = 9.215004 9.220067 > Cell angle : alpha (o) = 94.727945 94.736932 > Cell angle : beta (o) = 94.730282 94.743100 > Cell angle : gamma (o) = 94.723827 94.730822 > Cell volume : (A**3) = 773.984468 775.048944 2096,2108c2095,2107 < Kinetic energy (eV) = 1.357203 1.355648 < Potential energy (eV) = -1540.974166 -1540.858882 < Total energy (eV) = -1539.616963 -1539.503234 < Temperature (K) = 299.993673 299.649914 < C/S temperature (K) = 0.968584 0.833971 < Pressure (GPa) = -0.102100 0.132196 < Cell parameter : a (A) = 9.214743 9.219001 < Cell parameter : b (A) = 9.214279 9.218251 < Cell parameter : c (A) = 9.215052 9.220018 < Cell angle : alpha (o) = 94.726578 94.736829 < Cell angle : beta (o) = 94.734418 94.742941 < Cell angle : gamma (o) = 94.723761 94.730790 < Cell volume : (A**3) = 773.965956 775.043681 --- > Kinetic energy (eV) = 1.357101 1.355662 > Potential energy (eV) = -1540.975188 -1540.858788 > Total energy (eV) = -1539.618086 -1539.503127 > Temperature (K) = 299.971269 299.653060 > C/S temperature (K) = 0.959695 0.835464 > Pressure (GPa) = -0.100449 0.132298 > Cell parameter : a (A) = 9.214724 9.218983 > Cell parameter : b (A) = 9.214261 9.218220 > Cell parameter : c (A) = 9.215116 9.220028 > Cell angle : alpha (o) = 94.726698 94.736850 > Cell angle : beta (o) = 94.734713 94.743033 > Cell angle : gamma (o) = 94.723778 94.730766 > Cell volume : (A**3) = 773.967671 775.040294 2111,2123c2110,2122 < Kinetic energy (eV) = 1.356906 1.355658 < Potential energy (eV) = -1541.010861 -1540.860088 < Total energy (eV) = -1539.653955 -1539.504431 < Temperature (K) = 299.928108 299.652122 < C/S temperature (K) = 0.970496 0.835055 < Pressure (GPa) = -0.135744 0.130073 < Cell parameter : a (A) = 9.214725 9.218967 < Cell parameter : b (A) = 9.214313 9.218219 < Cell parameter : c (A) = 9.214816 9.219977 < Cell angle : alpha (o) = 94.724140 94.736728 < Cell angle : beta (o) = 94.736537 94.742890 < Cell angle : gamma (o) = 94.726699 94.730758 < Cell volume : (A**3) = 773.944194 775.034955 --- > Kinetic energy (eV) = 1.356765 1.355671 > Potential energy (eV) = -1541.009156 -1540.859982 > Total energy (eV) = -1539.652391 -1539.504311 > Temperature (K) = 299.896878 299.654995 > C/S temperature (K) = 0.954596 0.836409 > Pressure (GPa) = -0.135256 0.130178 > Cell parameter : a (A) = 9.214708 9.218950 > Cell parameter : b (A) = 9.214293 9.218189 > Cell parameter : c (A) = 9.214878 9.219987 > Cell angle : alpha (o) = 94.724149 94.736750 > Cell angle : beta (o) = 94.736740 94.742983 > Cell angle : gamma (o) = 94.726709 94.730734 > Cell volume : (A**3) = 773.946099 775.031610 2126,2138c2125,2137 < Kinetic energy (eV) = 1.356693 1.355666 < Potential energy (eV) = -1541.002232 -1540.861207 < Total energy (eV) = -1539.645539 -1539.505542 < Temperature (K) = 299.881004 299.653924 < C/S temperature (K) = 0.982341 0.836214 < Pressure (GPa) = -0.098760 0.128275 < Cell parameter : a (A) = 9.214697 9.218934 < Cell parameter : b (A) = 9.214424 9.218190 < Cell parameter : c (A) = 9.214438 9.219933 < Cell angle : alpha (o) = 94.721840 94.736611 < Cell angle : beta (o) = 94.734693 94.742825 < Cell angle : gamma (o) = 94.729415 94.730747 < Cell volume : (A**3) = 773.921143 775.026185 --- > Kinetic energy (eV) = 1.356552 1.355677 > Potential energy (eV) = -1541.001539 -1540.861096 > Total energy (eV) = -1539.644986 -1539.505419 > Temperature (K) = 299.849916 299.656530 > C/S temperature (K) = 0.963296 0.837408 > Pressure (GPa) = -0.100370 0.128367 > Cell parameter : a (A) = 9.214680 9.218916 > Cell parameter : b (A) = 9.214403 9.218159 > Cell parameter : c (A) = 9.214500 9.219944 > Cell angle : alpha (o) = 94.721807 94.736632 > Cell angle : beta (o) = 94.734844 94.742919 > Cell angle : gamma (o) = 94.729461 94.730724 > Cell volume : (A**3) = 773.922974 775.022881 2141,2153c2140,2152 < Kinetic energy (eV) = 1.356531 1.355672 < Potential energy (eV) = -1540.967545 -1540.862038 < Total energy (eV) = -1539.611014 -1539.506366 < Temperature (K) = 299.845123 299.655418 < C/S temperature (K) = 0.983727 0.837367 < Pressure (GPa) = 0.023913 0.127461 < Cell parameter : a (A) = 9.214779 9.218901 < Cell parameter : b (A) = 9.214489 9.218161 < Cell parameter : c (A) = 9.214170 9.219888 < Cell angle : alpha (o) = 94.721627 94.736494 < Cell angle : beta (o) = 94.730886 94.742732 < Cell angle : gamma (o) = 94.731382 94.730752 < Cell volume : (A**3) = 773.913578 775.017492 --- > Kinetic energy (eV) = 1.356535 1.355684 > Potential energy (eV) = -1540.968467 -1540.861935 > Total energy (eV) = -1539.611932 -1539.506251 > Temperature (K) = 299.846012 299.658010 > C/S temperature (K) = 0.983789 0.838552 > Pressure (GPa) = 0.019744 0.127520 > Cell parameter : a (A) = 9.214760 9.218883 > Cell parameter : b (A) = 9.214467 9.218130 > Cell parameter : c (A) = 9.214229 9.219899 > Cell angle : alpha (o) = 94.721602 94.736514 > Cell angle : beta (o) = 94.731020 94.742826 > Cell angle : gamma (o) = 94.731487 94.730730 > Cell volume : (A**3) = 773.914858 775.014224 2156,2168c2155,2167 < Kinetic energy (eV) = 1.357506 1.355687 < Potential energy (eV) = -1540.968436 -1540.862863 < Total energy (eV) = -1539.610930 -1539.507176 < Temperature (K) = 300.060723 299.658559 < C/S temperature (K) = 0.991331 0.838560 < Pressure (GPa) = 0.107886 0.127307 < Cell parameter : a (A) = 9.214965 9.218871 < Cell parameter : b (A) = 9.214506 9.218132 < Cell parameter : c (A) = 9.214125 9.219844 < Cell angle : alpha (o) = 94.723419 94.736393 < Cell angle : beta (o) = 94.727750 94.742616 < Cell angle : gamma (o) = 94.732739 94.730767 < Cell volume : (A**3) = 773.926787 775.009037 --- > Kinetic energy (eV) = 1.357412 1.355698 > Potential energy (eV) = -1540.970509 -1540.862777 > Total energy (eV) = -1539.613097 -1539.507079 > Temperature (K) = 300.040001 299.660971 > C/S temperature (K) = 0.980760 0.839654 > Pressure (GPa) = 0.103055 0.127328 > Cell parameter : a (A) = 9.214942 9.218853 > Cell parameter : b (A) = 9.214484 9.218102 > Cell parameter : c (A) = 9.214178 9.219855 > Cell angle : alpha (o) = 94.723402 94.736413 > Cell angle : beta (o) = 94.727875 94.742710 > Cell angle : gamma (o) = 94.732870 94.730746 > Cell volume : (A**3) = 773.927205 775.005798 2171,2183c2170,2182 < Kinetic energy (eV) = 1.357939 1.355704 < Potential energy (eV) = -1541.056475 -1540.864352 < Total energy (eV) = -1539.698537 -1539.508648 < Temperature (K) = 300.156351 299.662389 < C/S temperature (K) = 0.965832 0.839539 < Pressure (GPa) = 0.081732 0.126953 < Cell parameter : a (A) = 9.215076 9.218841 < Cell parameter : b (A) = 9.214438 9.218104 < Cell parameter : c (A) = 9.214304 9.219801 < Cell angle : alpha (o) = 94.725493 94.736309 < Cell angle : beta (o) = 94.726613 94.742493 < Cell angle : gamma (o) = 94.731890 94.730776 < Cell volume : (A**3) = 773.945358 775.000855 --- > Kinetic energy (eV) = 1.357928 1.355715 > Potential energy (eV) = -1541.058536 -1540.864283 > Total energy (eV) = -1539.700608 -1539.508568 > Temperature (K) = 300.153969 299.664764 > C/S temperature (K) = 0.965590 0.840623 > Pressure (GPa) = 0.079456 0.126957 > Cell parameter : a (A) = 9.215049 9.218824 > Cell parameter : b (A) = 9.214416 9.218073 > Cell parameter : c (A) = 9.214353 9.219812 > Cell angle : alpha (o) = 94.725472 94.736329 > Cell angle : beta (o) = 94.726744 94.742588 > Cell angle : gamma (o) = 94.732018 94.730756 > Cell volume : (A**3) = 773.945071 774.997638 2186,2198c2185,2197 < Kinetic energy (eV) = 1.357196 1.355715 < Potential energy (eV) = -1541.159989 -1540.866609 < Total energy (eV) = -1539.802793 -1539.510894 < Temperature (K) = 299.992259 299.664907 < C/S temperature (K) = 0.954181 0.840414 < Pressure (GPa) = 0.017025 0.126113 < Cell parameter : a (A) = 9.215053 9.218812 < Cell parameter : b (A) = 9.214304 9.218075 < Cell parameter : c (A) = 9.214551 9.219761 < Cell angle : alpha (o) = 94.726295 94.736232 < Cell angle : beta (o) = 94.727887 94.742381 < Cell angle : gamma (o) = 94.728966 94.730762 < Cell volume : (A**3) = 773.953987 774.992864 --- > Kinetic energy (eV) = 1.357282 1.355727 > Potential energy (eV) = -1541.161858 -1540.866554 > Total energy (eV) = -1539.804576 -1539.510828 > Temperature (K) = 300.011116 299.667407 > C/S temperature (K) = 0.964538 0.841569 > Pressure (GPa) = 0.019111 0.126132 > Cell parameter : a (A) = 9.215026 9.218795 > Cell parameter : b (A) = 9.214280 9.218045 > Cell parameter : c (A) = 9.214602 9.219772 > Cell angle : alpha (o) = 94.726277 94.736252 > Cell angle : beta (o) = 94.728048 94.742477 > Cell angle : gamma (o) = 94.729072 94.730743 > Cell volume : (A**3) = 773.953665 774.989669 2201,2213c2200,2212 < Kinetic energy (eV) = 1.355362 1.355713 < Potential energy (eV) = -1541.105371 -1540.868418 < Total energy (eV) = -1539.750009 -1539.512705 < Temperature (K) = 299.586890 299.664316 < C/S temperature (K) = 0.965710 0.841364 < Pressure (GPa) = 0.004876 0.125194 < Cell parameter : a (A) = 9.215014 9.218784 < Cell parameter : b (A) = 9.214250 9.218046 < Cell parameter : c (A) = 9.214658 9.219722 < Cell angle : alpha (o) = 94.725248 94.736149 < Cell angle : beta (o) = 94.730854 94.742294 < Cell angle : gamma (o) = 94.727177 94.730735 < Cell volume : (A**3) = 773.954973 774.985001 --- > Kinetic energy (eV) = 1.355460 1.355725 > Potential energy (eV) = -1541.107159 -1540.868377 > Total energy (eV) = -1539.751700 -1539.512652 > Temperature (K) = 299.608384 299.666960 > C/S temperature (K) = 0.977499 0.842599 > Pressure (GPa) = 0.010966 0.125259 > Cell parameter : a (A) = 9.214986 9.218766 > Cell parameter : b (A) = 9.214226 9.218016 > Cell parameter : c (A) = 9.214718 9.219734 > Cell angle : alpha (o) = 94.725244 94.736169 > Cell angle : beta (o) = 94.731046 94.742390 > Cell angle : gamma (o) = 94.727227 94.730717 > Cell volume : (A**3) = 773.955392 774.981834 2216,2228c2215,2227 < Kinetic energy (eV) = 1.356200 1.355716 < Potential energy (eV) = -1540.985101 -1540.869295 < Total energy (eV) = -1539.628901 -1539.513579 < Temperature (K) = 299.772086 299.665126 < C/S temperature (K) = 0.973774 0.842359 < Pressure (GPa) = 0.019678 0.124401 < Cell parameter : a (A) = 9.215003 9.218755 < Cell parameter : b (A) = 9.214305 9.218018 < Cell parameter : c (A) = 9.214645 9.219684 < Cell angle : alpha (o) = 94.722840 94.736049 < Cell angle : beta (o) = 94.733388 94.742227 < Cell angle : gamma (o) = 94.727268 94.730709 < Cell volume : (A**3) = 773.957320 774.977274 --- > Kinetic energy (eV) = 1.356166 1.355728 > Potential energy (eV) = -1540.987718 -1540.869274 > Total energy (eV) = -1539.631552 -1539.513546 > Temperature (K) = 299.764525 299.667694 > C/S temperature (K) = 0.971792 0.843570 > Pressure (GPa) = 0.027908 0.124527 > Cell parameter : a (A) = 9.214975 9.218737 > Cell parameter : b (A) = 9.214283 9.217988 > Cell parameter : c (A) = 9.214718 9.219696 > Cell angle : alpha (o) = 94.722861 94.736068 > Cell angle : beta (o) = 94.733592 94.742324 > Cell angle : gamma (o) = 94.727245 94.730690 > Cell volume : (A**3) = 773.959024 774.974143 2231,2243c2230,2242 < Kinetic energy (eV) = 1.357589 1.355730 < Potential energy (eV) = -1540.996324 -1540.870243 < Total energy (eV) = -1539.638735 -1539.514513 < Temperature (K) = 300.078988 299.668215 < C/S temperature (K) = 0.966346 0.843284 < Pressure (GPa) = -0.004796 0.123436 < Cell parameter : a (A) = 9.214949 9.218727 < Cell parameter : b (A) = 9.214296 9.217990 < Cell parameter : c (A) = 9.214700 9.219647 < Cell angle : alpha (o) = 94.720852 94.735936 < Cell angle : beta (o) = 94.733791 94.742164 < Cell angle : gamma (o) = 94.726647 94.730679 < Cell volume : (A**3) = 773.959312 774.969677 --- > Kinetic energy (eV) = 1.357568 1.355742 > Potential energy (eV) = -1540.998887 -1540.870242 > Total energy (eV) = -1539.641319 -1539.514500 > Temperature (K) = 300.074355 299.670729 > C/S temperature (K) = 0.966534 0.844488 > Pressure (GPa) = 0.002106 0.123613 > Cell parameter : a (A) = 9.214925 9.218709 > Cell parameter : b (A) = 9.214277 9.217960 > Cell parameter : c (A) = 9.214783 9.219660 > Cell angle : alpha (o) = 94.720911 94.735955 > Cell angle : beta (o) = 94.733993 94.742262 > Cell angle : gamma (o) = 94.726592 94.730660 > Cell volume : (A**3) = 773.962420 774.966593 2246,2258c2245,2257 < Kinetic energy (eV) = 1.358466 1.355751 < Potential energy (eV) = -1541.125399 -1540.872133 < Total energy (eV) = -1539.766933 -1539.516383 < Temperature (K) = 300.272855 299.672693 < C/S temperature (K) = 0.981779 0.844310 < Pressure (GPa) = -0.045591 0.122185 < Cell parameter : a (A) = 9.214887 9.218698 < Cell parameter : b (A) = 9.214166 9.217962 < Cell parameter : c (A) = 9.214802 9.219611 < Cell angle : alpha (o) = 94.721076 94.735826 < Cell angle : beta (o) = 94.732389 94.742091 < Cell angle : gamma (o) = 94.725572 94.730641 < Cell volume : (A**3) = 773.954545 774.962158 --- > Kinetic energy (eV) = 1.358501 1.355762 > Potential energy (eV) = -1541.125545 -1540.872133 > Total energy (eV) = -1539.767044 -1539.516371 > Temperature (K) = 300.280606 299.675246 > C/S temperature (K) = 0.988756 0.845557 > Pressure (GPa) = -0.042484 0.122383 > Cell parameter : a (A) = 9.214866 9.218680 > Cell parameter : b (A) = 9.214151 9.217932 > Cell parameter : c (A) = 9.214889 9.219624 > Cell angle : alpha (o) = 94.721171 94.735846 > Cell angle : beta (o) = 94.732579 94.742190 > Cell angle : gamma (o) = 94.725532 94.730622 > Cell volume : (A**3) = 773.958578 774.959126 2261,2273c2260,2272 < Kinetic energy (eV) = 1.357677 1.355765 < Potential energy (eV) = -1541.253251 -1540.874936 < Total energy (eV) = -1539.895574 -1539.519171 < Temperature (K) = 300.098529 299.675824 < C/S temperature (K) = 0.986624 0.845357 < Pressure (GPa) = -0.049743 0.120922 < Cell parameter : a (A) = 9.214896 9.218670 < Cell parameter : b (A) = 9.214106 9.217933 < Cell parameter : c (A) = 9.214764 9.219575 < Cell angle : alpha (o) = 94.723531 94.735735 < Cell angle : beta (o) = 94.730560 94.742007 < Cell angle : gamma (o) = 94.726661 94.730612 < Cell volume : (A**3) = 773.944989 774.954679 --- > Kinetic energy (eV) = 1.357630 1.355776 > Potential energy (eV) = -1541.251978 -1540.874926 > Total energy (eV) = -1539.894348 -1539.519150 > Temperature (K) = 300.088116 299.678282 > C/S temperature (K) = 0.982690 0.846565 > Pressure (GPa) = -0.050307 0.121115 > Cell parameter : a (A) = 9.214874 9.218652 > Cell parameter : b (A) = 9.214095 9.217903 > Cell parameter : c (A) = 9.214851 9.219589 > Cell angle : alpha (o) = 94.723654 94.735756 > Cell angle : beta (o) = 94.730739 94.742106 > Cell angle : gamma (o) = 94.726619 94.730592 > Cell volume : (A**3) = 773.949224 774.951701 2276,2288c2275,2287 < Kinetic energy (eV) = 1.355103 1.355760 < Potential energy (eV) = -1541.202358 -1540.877325 < Total energy (eV) = -1539.847255 -1539.521566 < Temperature (K) = 299.529440 299.674756 < C/S temperature (K) = 0.979145 0.846333 < Pressure (GPa) = 0.011407 0.120123 < Cell parameter : a (A) = 9.214945 9.218643 < Cell parameter : b (A) = 9.214231 9.217906 < Cell parameter : c (A) = 9.214589 9.219539 < Cell angle : alpha (o) = 94.726188 94.735666 < Cell angle : beta (o) = 94.729071 94.741912 < Cell angle : gamma (o) = 94.729156 94.730601 < Cell volume : (A**3) = 773.940471 774.947276 --- > Kinetic energy (eV) = 1.355135 1.355771 > Potential energy (eV) = -1541.200885 -1540.877305 > Total energy (eV) = -1539.845749 -1539.521534 > Temperature (K) = 299.536682 299.677249 > C/S temperature (K) = 0.982074 0.847554 > Pressure (GPa) = 0.009021 0.120297 > Cell parameter : a (A) = 9.214918 9.218625 > Cell parameter : b (A) = 9.214222 9.217877 > Cell parameter : c (A) = 9.214677 9.219553 > Cell angle : alpha (o) = 94.726340 94.735687 > Cell angle : beta (o) = 94.729276 94.742012 > Cell angle : gamma (o) = 94.729083 94.730581 > Cell volume : (A**3) = 773.944395 774.944348 2291,2303c2290,2302 < Kinetic energy (eV) = 1.355559 1.355758 < Potential energy (eV) = -1541.009269 -1540.878282 < Total energy (eV) = -1539.653710 -1539.522523 < Temperature (K) = 299.630368 299.674434 < C/S temperature (K) = 0.973442 0.847254 < Pressure (GPa) = 0.078814 0.119823 < Cell parameter : a (A) = 9.215007 9.218617 < Cell parameter : b (A) = 9.214437 9.217881 < Cell parameter : c (A) = 9.214436 9.219502 < Cell angle : alpha (o) = 94.726460 94.735599 < Cell angle : beta (o) = 94.728336 94.741814 < Cell angle : gamma (o) = 94.730264 94.730598 < Cell volume : (A**3) = 773.949229 774.940043 --- > Kinetic energy (eV) = 1.355462 1.355769 > Potential energy (eV) = -1541.008326 -1540.878254 > Total energy (eV) = -1539.652864 -1539.522485 > Temperature (K) = 299.608932 299.676753 > C/S temperature (K) = 0.962629 0.848388 > Pressure (GPa) = 0.076266 0.119977 > Cell parameter : a (A) = 9.214974 9.218599 > Cell parameter : b (A) = 9.214427 9.217852 > Cell parameter : c (A) = 9.214526 9.219517 > Cell angle : alpha (o) = 94.726661 94.735622 > Cell angle : beta (o) = 94.728626 94.741915 > Cell angle : gamma (o) = 94.730191 94.730579 > Cell volume : (A**3) = 773.952678 774.937162 2306,2318c2305,2317 < Kinetic energy (eV) = 1.357272 1.355769 < Potential energy (eV) = -1540.983889 -1540.879041 < Total energy (eV) = -1539.626618 -1539.523272 < Temperature (K) = 300.008904 299.676841 < C/S temperature (K) = 0.980433 0.848213 < Pressure (GPa) = 0.059732 0.119388 < Cell parameter : a (A) = 9.215101 9.218592 < Cell parameter : b (A) = 9.214579 9.217857 < Cell parameter : c (A) = 9.214342 9.219465 < Cell angle : alpha (o) = 94.724016 94.735516 < Cell angle : beta (o) = 94.729088 94.741722 < Cell angle : gamma (o) = 94.730341 94.730597 < Cell volume : (A**3) = 773.963182 774.933016 --- > Kinetic energy (eV) = 1.357104 1.355779 > Potential energy (eV) = -1540.981816 -1540.878999 > Total energy (eV) = -1539.624712 -1539.523221 > Temperature (K) = 299.971858 299.678877 > C/S temperature (K) = 0.963182 0.849214 > Pressure (GPa) = 0.058319 0.119531 > Cell parameter : a (A) = 9.215064 9.218573 > Cell parameter : b (A) = 9.214567 9.217828 > Cell parameter : c (A) = 9.214438 9.219480 > Cell angle : alpha (o) = 94.724286 94.735540 > Cell angle : beta (o) = 94.729492 94.741826 > Cell angle : gamma (o) = 94.730319 94.730577 > Cell volume : (A**3) = 773.966262 774.930177 2321,2333c2320,2332 < Kinetic energy (eV) = 1.357961 1.355785 < Potential energy (eV) = -1541.057698 -1540.880317 < Total energy (eV) = -1539.699737 -1539.524532 < Temperature (K) = 300.161290 299.680301 < C/S temperature (K) = 0.973460 0.849107 < Pressure (GPa) = -0.026475 0.118346 < Cell parameter : a (A) = 9.215165 9.218567 < Cell parameter : b (A) = 9.214595 9.217834 < Cell parameter : c (A) = 9.214289 9.219428 < Cell angle : alpha (o) = 94.720768 94.735410 < Cell angle : beta (o) = 94.730837 94.741645 < Cell angle : gamma (o) = 94.730854 94.730598 < Cell volume : (A**3) = 773.966645 774.926113 --- > Kinetic energy (eV) = 1.357943 1.355794 > Potential energy (eV) = -1541.055525 -1540.880260 > Total energy (eV) = -1539.697582 -1539.524466 > Temperature (K) = 300.157265 299.682294 > C/S temperature (K) = 0.969573 0.850073 > Pressure (GPa) = -0.026900 0.118485 > Cell parameter : a (A) = 9.215126 9.218549 > Cell parameter : b (A) = 9.214581 9.217805 > Cell parameter : c (A) = 9.214390 9.219444 > Cell angle : alpha (o) = 94.721103 94.735437 > Cell angle : beta (o) = 94.731327 94.741751 > Cell angle : gamma (o) = 94.730898 94.730579 > Cell volume : (A**3) = 773.969574 774.923316 2336,2348c2335,2347 < Kinetic energy (eV) = 1.357452 1.355797 < Potential energy (eV) = -1541.159345 -1540.882296 < Total energy (eV) = -1539.801893 -1539.526500 < Temperature (K) = 300.048874 299.682915 < C/S temperature (K) = 0.978343 0.850024 < Pressure (GPa) = -0.094949 0.116835 < Cell parameter : a (A) = 9.215074 9.218542 < Cell parameter : b (A) = 9.214505 9.217811 < Cell parameter : c (A) = 9.214294 9.219391 < Cell angle : alpha (o) = 94.718138 94.735288 < Cell angle : beta (o) = 94.731302 94.741571 < Cell angle : gamma (o) = 94.730579 94.730598 < Cell volume : (A**3) = 773.954829 774.919224 --- > Kinetic energy (eV) = 1.357228 1.355804 > Potential energy (eV) = -1541.158810 -1540.882236 > Total energy (eV) = -1539.801581 -1539.526432 > Temperature (K) = 299.999359 299.684542 > C/S temperature (K) = 0.952395 0.850799 > Pressure (GPa) = -0.094886 0.116973 > Cell parameter : a (A) = 9.215036 9.218524 > Cell parameter : b (A) = 9.214488 9.217781 > Cell parameter : c (A) = 9.214397 9.219408 > Cell angle : alpha (o) = 94.718510 94.735317 > Cell angle : beta (o) = 94.731823 94.741680 > Cell angle : gamma (o) = 94.730666 94.730580 > Cell volume : (A**3) = 773.957721 774.916467 2351,2363c2350,2362 < Kinetic energy (eV) = 1.355611 1.355796 < Potential energy (eV) = -1541.140353 -1540.884114 < Total energy (eV) = -1539.784743 -1539.528318 < Temperature (K) = 299.641760 299.682625 < C/S temperature (K) = 0.965253 0.850835 < Pressure (GPa) = -0.076963 0.115473 < Cell parameter : a (A) = 9.214910 9.218517 < Cell parameter : b (A) = 9.214453 9.217787 < Cell parameter : c (A) = 9.214247 9.219355 < Cell angle : alpha (o) = 94.716955 94.735159 < Cell angle : beta (o) = 94.729206 94.741484 < Cell angle : gamma (o) = 94.729817 94.730593 < Cell volume : (A**3) = 773.937643 774.912312 --- > Kinetic energy (eV) = 1.355647 1.355803 > Potential energy (eV) = -1541.138876 -1540.884043 > Total energy (eV) = -1539.783229 -1539.528240 > Temperature (K) = 299.649831 299.684298 > C/S temperature (K) = 0.971878 0.851652 > Pressure (GPa) = -0.076696 0.115612 > Cell parameter : a (A) = 9.214874 9.218498 > Cell parameter : b (A) = 9.214433 9.217758 > Cell parameter : c (A) = 9.214351 9.219373 > Cell angle : alpha (o) = 94.717334 94.735191 > Cell angle : beta (o) = 94.729711 94.741596 > Cell angle : gamma (o) = 94.729901 94.730575 > Cell volume : (A**3) = 773.940567 774.909595 2366,2378c2365,2377 < Kinetic energy (eV) = 1.354908 1.355789 < Potential energy (eV) = -1540.959069 -1540.884638 < Total energy (eV) = -1539.604162 -1539.528849 < Temperature (K) = 299.486379 299.681253 < C/S temperature (K) = 0.955907 0.851570 < Pressure (GPa) = 0.006664 0.114713 < Cell parameter : a (A) = 9.214902 9.218492 < Cell parameter : b (A) = 9.214611 9.217765 < Cell parameter : c (A) = 9.214005 9.219318 < Cell angle : alpha (o) = 94.718201 94.735040 < Cell angle : beta (o) = 94.725753 94.741374 < Cell angle : gamma (o) = 94.731318 94.730598 < Cell volume : (A**3) = 773.930869 774.905449 --- > Kinetic energy (eV) = 1.355225 1.355799 > Potential energy (eV) = -1540.957448 -1540.884556 > Total energy (eV) = -1539.602223 -1539.528757 > Temperature (K) = 299.556542 299.683404 > C/S temperature (K) = 0.991385 0.852629 > Pressure (GPa) = 0.006002 0.114846 > Cell parameter : a (A) = 9.214864 9.218473 > Cell parameter : b (A) = 9.214591 9.217735 > Cell parameter : c (A) = 9.214109 9.219336 > Cell angle : alpha (o) = 94.718566 94.735074 > Cell angle : beta (o) = 94.726210 94.741489 > Cell angle : gamma (o) = 94.731334 94.730580 > Cell volume : (A**3) = 773.933734 774.902771 2381,2393c2380,2392 < Kinetic energy (eV) = 1.356958 1.355797 < Potential energy (eV) = -1540.905425 -1540.884782 < Total energy (eV) = -1539.548467 -1539.528985 < Temperature (K) = 299.939518 299.683046 < C/S temperature (K) = 0.949100 0.852247 < Pressure (GPa) = 0.053064 0.114284 < Cell parameter : a (A) = 9.215028 9.218467 < Cell parameter : b (A) = 9.214909 9.217745 < Cell parameter : c (A) = 9.213696 9.219279 < Cell angle : alpha (o) = 94.721128 94.734943 < Cell angle : beta (o) = 94.722679 94.741244 < Cell angle : gamma (o) = 94.734120 94.730622 < Cell volume : (A**3) = 773.937205 774.898725 --- > Kinetic energy (eV) = 1.357164 1.355809 > Potential energy (eV) = -1540.903343 -1540.884687 > Total energy (eV) = -1539.546179 -1539.528878 > Temperature (K) = 299.985031 299.685499 > C/S temperature (K) = 0.974023 0.853472 > Pressure (GPa) = 0.052485 0.114412 > Cell parameter : a (A) = 9.214982 9.218448 > Cell parameter : b (A) = 9.214890 9.217716 > Cell parameter : c (A) = 9.213802 9.219297 > Cell angle : alpha (o) = 94.721474 94.734980 > Cell angle : beta (o) = 94.723080 94.741361 > Cell angle : gamma (o) = 94.734015 94.730604 > Cell volume : (A**3) = 773.939891 774.896084 2396,2408c2395,2407 < Kinetic energy (eV) = 1.357326 1.355808 < Potential energy (eV) = -1540.943930 -1540.885190 < Total energy (eV) = -1539.586604 -1539.529382 < Temperature (K) = 300.020816 299.685376 < C/S temperature (K) = 0.967210 0.853040 < Pressure (GPa) = 0.027575 0.113685 < Cell parameter : a (A) = 9.215073 9.218444 < Cell parameter : b (A) = 9.215045 9.217726 < Cell parameter : c (A) = 9.213617 9.219240 < Cell angle : alpha (o) = 94.723079 94.734862 < Cell angle : beta (o) = 94.721383 94.741107 < Cell angle : gamma (o) = 94.733846 94.730645 < Cell volume : (A**3) = 773.945390 774.892150 --- > Kinetic energy (eV) = 1.357370 1.355819 > Potential energy (eV) = -1540.940728 -1540.885073 > Total energy (eV) = -1539.583358 -1539.529254 > Temperature (K) = 300.030733 299.687880 > C/S temperature (K) = 0.970631 0.854280 > Pressure (GPa) = 0.028821 0.113821 > Cell parameter : a (A) = 9.215019 9.218425 > Cell parameter : b (A) = 9.215029 9.217697 > Cell parameter : c (A) = 9.213727 9.219259 > Cell angle : alpha (o) = 94.723413 94.734900 > Cell angle : beta (o) = 94.721757 94.741226 > Cell angle : gamma (o) = 94.733647 94.730625 > Cell volume : (A**3) = 773.948106 774.889546 2411,2423c2410,2422 < Kinetic energy (eV) = 1.357946 1.355823 < Potential energy (eV) = -1541.046501 -1540.886295 < Total energy (eV) = -1539.688555 -1539.530472 < Temperature (K) = 300.158065 299.688613 < C/S temperature (K) = 0.967339 0.853823 < Pressure (GPa) = -0.027481 0.112718 < Cell parameter : a (A) = 9.214979 9.218420 < Cell parameter : b (A) = 9.214912 9.217707 < Cell parameter : c (A) = 9.213818 9.219203 < Cell angle : alpha (o) = 94.722979 94.734780 < Cell angle : beta (o) = 94.723086 94.740984 < Cell angle : gamma (o) = 94.730590 94.730644 < Cell volume : (A**3) = 773.945237 774.885664 --- > Kinetic energy (eV) = 1.358052 1.355835 > Potential energy (eV) = -1541.046540 -1540.886179 > Total energy (eV) = -1539.688487 -1539.530345 > Temperature (K) = 300.181492 299.691261 > C/S temperature (K) = 0.975827 0.855112 > Pressure (GPa) = -0.026036 0.112863 > Cell parameter : a (A) = 9.214924 9.218401 > Cell parameter : b (A) = 9.214896 9.217678 > Cell parameter : c (A) = 9.213932 9.219223 > Cell angle : alpha (o) = 94.723314 94.734821 > Cell angle : beta (o) = 94.723460 94.741104 > Cell angle : gamma (o) = 94.730391 94.730623 > Cell volume : (A**3) = 773.948222 774.883099 2426,2438c2425,2437 < Kinetic energy (eV) = 1.356492 1.355827 < Potential energy (eV) = -1541.092847 -1540.887700 < Total energy (eV) = -1539.736355 -1539.531873 < Temperature (K) = 299.836669 299.689620 < C/S temperature (K) = 0.972866 0.854633 < Pressure (GPa) = -0.029070 0.111754 < Cell parameter : a (A) = 9.214863 9.218396 < Cell parameter : b (A) = 9.214730 9.217687 < Cell parameter : c (A) = 9.214048 9.219167 < Cell angle : alpha (o) = 94.721773 94.734692 < Cell angle : beta (o) = 94.726797 94.740887 < Cell angle : gamma (o) = 94.728730 94.730631 < Cell volume : (A**3) = 773.938713 774.879222 --- > Kinetic energy (eV) = 1.356627 1.355840 > Potential energy (eV) = -1541.094751 -1540.887598 > Total energy (eV) = -1539.738124 -1539.531758 > Temperature (K) = 299.866348 299.692452 > C/S temperature (K) = 0.986998 0.856010 > Pressure (GPa) = -0.030019 0.111892 > Cell parameter : a (A) = 9.214811 9.218376 > Cell parameter : b (A) = 9.214713 9.217658 > Cell parameter : c (A) = 9.214160 9.219188 > Cell angle : alpha (o) = 94.722088 94.734734 > Cell angle : beta (o) = 94.727150 94.741009 > Cell angle : gamma (o) = 94.728587 94.730610 > Cell volume : (A**3) = 773.941754 774.876695 2441,2453c2440,2452 < Kinetic energy (eV) = 1.355697 1.355826 < Potential energy (eV) = -1541.001469 -1540.888469 < Total energy (eV) = -1539.645772 -1539.532643 < Temperature (K) = 299.660830 299.689426 < C/S temperature (K) = 0.990914 0.855554 < Pressure (GPa) = 0.041557 0.111280 < Cell parameter : a (A) = 9.214809 9.218372 < Cell parameter : b (A) = 9.214735 9.217667 < Cell parameter : c (A) = 9.214117 9.219133 < Cell angle : alpha (o) = 94.719914 94.734592 < Cell angle : beta (o) = 94.728854 94.740806 < Cell angle : gamma (o) = 94.729602 94.730624 < Cell volume : (A**3) = 773.939083 774.872870 --- > Kinetic energy (eV) = 1.355547 1.355838 > Potential energy (eV) = -1541.003862 -1540.888384 > Total energy (eV) = -1539.648315 -1539.532546 > Temperature (K) = 299.627642 299.692014 > C/S temperature (K) = 0.974032 0.856807 > Pressure (GPa) = 0.038313 0.111395 > Cell parameter : a (A) = 9.214761 9.218352 > Cell parameter : b (A) = 9.214716 9.217638 > Cell parameter : c (A) = 9.214222 9.219155 > Cell angle : alpha (o) = 94.720163 94.734636 > Cell angle : beta (o) = 94.729148 94.740929 > Cell angle : gamma (o) = 94.729514 94.730602 > Cell volume : (A**3) = 773.941699 774.870378 2456,2468c2455,2467 < Kinetic energy (eV) = 1.356596 1.355831 < Potential energy (eV) = -1540.915913 -1540.888653 < Total energy (eV) = -1539.559317 -1539.532822 < Temperature (K) = 299.859627 299.690568 < C/S temperature (K) = 0.967079 0.856302 < Pressure (GPa) = 0.085044 0.111102 < Cell parameter : a (A) = 9.214850 9.218348 < Cell parameter : b (A) = 9.214967 9.217649 < Cell parameter : c (A) = 9.213976 9.219099 < Cell angle : alpha (o) = 94.718077 94.734481 < Cell angle : beta (o) = 94.727124 94.740714 < Cell angle : gamma (o) = 94.732002 94.730633 < Cell volume : (A**3) = 773.951594 774.866687 --- > Kinetic energy (eV) = 1.356502 1.355842 > Potential energy (eV) = -1540.916382 -1540.888572 > Total energy (eV) = -1539.559880 -1539.532729 > Temperature (K) = 299.838820 299.692999 > C/S temperature (K) = 0.960931 0.857506 > Pressure (GPa) = 0.083107 0.111203 > Cell parameter : a (A) = 9.214807 9.218328 > Cell parameter : b (A) = 9.214945 9.217620 > Cell parameter : c (A) = 9.214071 9.219120 > Cell angle : alpha (o) = 94.718243 94.734526 > Cell angle : beta (o) = 94.727356 94.740838 > Cell angle : gamma (o) = 94.731958 94.730611 > Cell volume : (A**3) = 773.953646 774.864225 2471,2483c2470,2482 < Kinetic energy (eV) = 1.357760 1.355844 < Potential energy (eV) = -1540.956649 -1540.889106 < Total energy (eV) = -1539.598888 -1539.533262 < Temperature (K) = 300.116878 299.693410 < C/S temperature (K) = 0.967436 0.857043 < Pressure (GPa) = 0.030307 0.110562 < Cell parameter : a (A) = 9.215013 9.218326 < Cell parameter : b (A) = 9.215299 9.217633 < Cell parameter : c (A) = 9.213627 9.219062 < Cell angle : alpha (o) = 94.718155 94.734372 < Cell angle : beta (o) = 94.723343 94.740598 < Cell angle : gamma (o) = 94.735912 94.730669 < Cell volume : (A**3) = 773.963551 774.860666 --- > Kinetic energy (eV) = 1.357760 1.355855 > Potential energy (eV) = -1540.955603 -1540.889019 > Total energy (eV) = -1539.597843 -1539.533163 > Temperature (K) = 300.116827 299.695825 > C/S temperature (K) = 0.966418 0.858232 > Pressure (GPa) = 0.033578 0.110684 > Cell parameter : a (A) = 9.214972 9.218306 > Cell parameter : b (A) = 9.215278 9.217604 > Cell parameter : c (A) = 9.213718 9.219084 > Cell angle : alpha (o) = 94.718265 94.734417 > Cell angle : beta (o) = 94.723530 94.740722 > Cell angle : gamma (o) = 94.735896 94.730646 > Cell volume : (A**3) = 773.965668 774.858235 2486,2498c2485,2497 < Kinetic energy (eV) = 1.358481 1.355862 < Potential energy (eV) = -1541.114207 -1540.890597 < Total energy (eV) = -1539.755726 -1539.534735 < Temperature (K) = 300.276117 299.697269 < C/S temperature (K) = 0.968022 0.857778 < Pressure (GPa) = -0.078749 0.109309 < Cell parameter : a (A) = 9.215168 9.218305 < Cell parameter : b (A) = 9.215523 9.217619 < Cell parameter : c (A) = 9.213240 9.219024 < Cell angle : alpha (o) = 94.720448 94.734280 < Cell angle : beta (o) = 94.720158 94.740463 < Cell angle : gamma (o) = 94.739809 94.730729 < Cell volume : (A**3) = 773.959143 774.854696 --- > Kinetic energy (eV) = 1.358657 1.355874 > Potential energy (eV) = -1541.115359 -1540.890518 > Total energy (eV) = -1539.756703 -1539.534644 > Temperature (K) = 300.315041 299.699926 > C/S temperature (K) = 0.984683 0.859069 > Pressure (GPa) = -0.070408 0.109485 > Cell parameter : a (A) = 9.215128 9.218285 > Cell parameter : b (A) = 9.215509 9.217590 > Cell parameter : c (A) = 9.213333 9.219046 > Cell angle : alpha (o) = 94.720534 94.734325 > Cell angle : beta (o) = 94.720319 94.740587 > Cell angle : gamma (o) = 94.739756 94.730707 > Cell volume : (A**3) = 773.962298 774.852301 2501,2513c2500,2512 < Kinetic energy (eV) = 1.355698 1.355861 < Potential energy (eV) = -1541.151384 -1540.892313 < Total energy (eV) = -1539.795687 -1539.536452 < Temperature (K) = 299.661055 299.697031 < C/S temperature (K) = 0.963109 0.858471 < Pressure (GPa) = -0.111139 0.107861 < Cell parameter : a (A) = 9.215132 9.218284 < Cell parameter : b (A) = 9.215479 9.217605 < Cell parameter : c (A) = 9.213100 9.218985 < Cell angle : alpha (o) = 94.722502 94.734203 < Cell angle : beta (o) = 94.718514 94.740319 < Cell angle : gamma (o) = 94.739895 94.730790 < Cell volume : (A**3) = 773.940171 774.848679 --- > Kinetic energy (eV) = 1.355702 1.355873 > Potential energy (eV) = -1541.154825 -1540.892256 > Total energy (eV) = -1539.799122 -1539.536384 > Temperature (K) = 299.662020 299.699676 > C/S temperature (K) = 0.960560 0.859737 > Pressure (GPa) = -0.100539 0.108106 > Cell parameter : a (A) = 9.215094 9.218264 > Cell parameter : b (A) = 9.215475 9.217576 > Cell parameter : c (A) = 9.213202 9.219008 > Cell angle : alpha (o) = 94.722573 94.734248 > Cell angle : beta (o) = 94.718673 94.740443 > Cell angle : gamma (o) = 94.739764 94.730766 > Cell volume : (A**3) = 773.945054 774.846333 2516,2528c2515,2527 < Kinetic energy (eV) = 1.356380 1.355864 < Potential energy (eV) = -1541.039918 -1540.893278 < Total energy (eV) = -1539.683538 -1539.537413 < Temperature (K) = 299.811789 299.697781 < C/S temperature (K) = 0.986412 0.859307 < Pressure (GPa) = -0.052339 0.106816 < Cell parameter : a (A) = 9.214956 9.218262 < Cell parameter : b (A) = 9.215255 9.217590 < Cell parameter : c (A) = 9.213264 9.218947 < Cell angle : alpha (o) = 94.722335 94.734125 < Cell angle : beta (o) = 94.718838 94.740178 < Cell angle : gamma (o) = 94.736338 94.730826 < Cell volume : (A**3) = 773.924536 774.842639 --- > Kinetic energy (eV) = 1.356222 1.355875 > Potential energy (eV) = -1541.045042 -1540.893255 > Total energy (eV) = -1539.688820 -1539.537380 > Temperature (K) = 299.776901 299.700181 > C/S temperature (K) = 0.971635 0.860469 > Pressure (GPa) = -0.042403 0.107124 > Cell parameter : a (A) = 9.214925 9.218242 > Cell parameter : b (A) = 9.215261 9.217561 > Cell parameter : c (A) = 9.213371 9.218971 > Cell angle : alpha (o) = 94.722375 94.734170 > Cell angle : beta (o) = 94.719001 94.740303 > Cell angle : gamma (o) = 94.736164 94.730802 > Cell volume : (A**3) = 773.931284 774.840352 2531,2543c2530,2542 < Kinetic energy (eV) = 1.356840 1.355870 < Potential energy (eV) = -1541.031364 -1540.894174 < Total energy (eV) = -1539.674525 -1539.538304 < Temperature (K) = 299.913392 299.699181 < C/S temperature (K) = 0.960199 0.859962 < Pressure (GPa) = 0.002184 0.106137 < Cell parameter : a (A) = 9.214832 9.218240 < Cell parameter : b (A) = 9.215132 9.217574 < Cell parameter : c (A) = 9.213429 9.218912 < Cell angle : alpha (o) = 94.720260 94.734035 < Cell angle : beta (o) = 94.720964 94.740054 < Cell angle : gamma (o) = 94.734022 94.730847 < Cell volume : (A**3) = 773.920429 774.836651 --- > Kinetic energy (eV) = 1.356859 1.355881 > Potential energy (eV) = -1541.032407 -1540.894159 > Total energy (eV) = -1539.675548 -1539.538277 > Temperature (K) = 299.917706 299.701593 > C/S temperature (K) = 0.968541 0.861170 > Pressure (GPa) = 0.009995 0.106494 > Cell parameter : a (A) = 9.214809 9.218220 > Cell parameter : b (A) = 9.215144 9.217546 > Cell parameter : c (A) = 9.213539 9.218936 > Cell angle : alpha (o) = 94.720236 94.734080 > Cell angle : beta (o) = 94.721088 94.740178 > Cell angle : gamma (o) = 94.733832 94.730821 > Cell volume : (A**3) = 773.928782 774.834433 2546,2558c2545,2557 < Kinetic energy (eV) = 1.357733 1.355882 < Potential energy (eV) = -1541.072165 -1540.895322 < Total energy (eV) = -1539.714433 -1539.539440 < Temperature (K) = 300.110806 299.701837 < C/S temperature (K) = 0.982980 0.860756 < Pressure (GPa) = 0.014821 0.105548 < Cell parameter : a (A) = 9.214812 9.218218 < Cell parameter : b (A) = 9.215225 9.217558 < Cell parameter : c (A) = 9.213382 9.218876 < Cell angle : alpha (o) = 94.717520 94.733928 < Cell angle : beta (o) = 94.722783 94.739942 < Cell angle : gamma (o) = 94.735062 94.730874 < Cell volume : (A**3) = 773.922437 774.830753 --- > Kinetic energy (eV) = 1.357710 1.355893 > Potential energy (eV) = -1541.069757 -1540.895291 > Total energy (eV) = -1539.712047 -1539.539398 > Temperature (K) = 300.105743 299.704201 > C/S temperature (K) = 0.980609 0.861941 > Pressure (GPa) = 0.019373 0.105931 > Cell parameter : a (A) = 9.214793 9.218197 > Cell parameter : b (A) = 9.215240 9.217531 > Cell parameter : c (A) = 9.213495 9.218901 > Cell angle : alpha (o) = 94.717429 94.733973 > Cell angle : beta (o) = 94.722824 94.740066 > Cell angle : gamma (o) = 94.734831 94.730847 > Cell volume : (A**3) = 773.931895 774.828610 2561,2573c2560,2572 < Kinetic energy (eV) = 1.357765 1.355895 < Potential energy (eV) = -1541.168892 -1540.897076 < Total energy (eV) = -1539.811127 -1539.541182 < Temperature (K) = 300.117978 299.704504 < C/S temperature (K) = 0.983373 0.861542 < Pressure (GPa) = 0.004337 0.104899 < Cell parameter : a (A) = 9.214817 9.218196 < Cell parameter : b (A) = 9.215372 9.217544 < Cell parameter : c (A) = 9.213249 9.218840 < Cell angle : alpha (o) = 94.715789 94.733812 < Cell angle : beta (o) = 94.722637 94.739831 < Cell angle : gamma (o) = 94.736850 94.730912 < Cell volume : (A**3) = 773.924134 774.824941 --- > Kinetic energy (eV) = 1.357761 1.355905 > Potential energy (eV) = -1541.167164 -1540.897034 > Total energy (eV) = -1539.809402 -1539.541129 > Temperature (K) = 300.117136 299.706848 > C/S temperature (K) = 0.981369 0.862706 > Pressure (GPa) = 0.005298 0.105286 > Cell parameter : a (A) = 9.214799 9.218176 > Cell parameter : b (A) = 9.215388 9.217517 > Cell parameter : c (A) = 9.213364 9.218865 > Cell angle : alpha (o) = 94.715684 94.733855 > Cell angle : beta (o) = 94.722604 94.739954 > Cell angle : gamma (o) = 94.736586 94.730884 > Cell volume : (A**3) = 773.934060 774.822875 2576,2588c2575,2587 < Kinetic energy (eV) = 1.355951 1.355895 < Potential energy (eV) = -1541.177868 -1540.898865 < Total energy (eV) = -1539.821916 -1539.542970 < Temperature (K) = 299.717039 299.704584 < C/S temperature (K) = 0.963943 0.862194 < Pressure (GPa) = 0.018279 0.104347 < Cell parameter : a (A) = 9.214855 9.218175 < Cell parameter : b (A) = 9.215425 9.217531 < Cell parameter : c (A) = 9.213185 9.218804 < Cell angle : alpha (o) = 94.716767 94.733704 < Cell angle : beta (o) = 94.721240 94.739713 < Cell angle : gamma (o) = 94.738012 94.730957 < Cell volume : (A**3) = 773.925487 774.819212 --- > Kinetic energy (eV) = 1.356069 1.355906 > Potential energy (eV) = -1541.178266 -1540.898826 > Total energy (eV) = -1539.822197 -1539.542919 > Temperature (K) = 299.743065 299.707079 > C/S temperature (K) = 0.974079 0.863416 > Pressure (GPa) = 0.017399 0.104726 > Cell parameter : a (A) = 9.214836 9.218154 > Cell parameter : b (A) = 9.215442 9.217504 > Cell parameter : c (A) = 9.213299 9.218830 > Cell angle : alpha (o) = 94.716706 94.733746 > Cell angle : beta (o) = 94.721166 94.739835 > Cell angle : gamma (o) = 94.737763 94.730928 > Cell volume : (A**3) = 773.935364 774.817222 2591,2603c2590,2602 < Kinetic energy (eV) = 1.355705 1.355894 < Potential energy (eV) = -1541.058830 -1540.899877 < Total energy (eV) = -1539.703124 -1539.543983 < Temperature (K) = 299.662659 299.704319 < C/S temperature (K) = 0.966689 0.862856 < Pressure (GPa) = 0.049782 0.104001 < Cell parameter : a (A) = 9.214952 9.218155 < Cell parameter : b (A) = 9.215422 9.217518 < Cell parameter : c (A) = 9.213208 9.218768 < Cell angle : alpha (o) = 94.720230 94.733618 < Cell angle : beta (o) = 94.719884 94.739587 < Cell angle : gamma (o) = 94.738894 94.731008 < Cell volume : (A**3) = 773.931671 774.813595 --- > Kinetic energy (eV) = 1.355686 1.355905 > Potential energy (eV) = -1541.061263 -1540.899854 > Total energy (eV) = -1539.705577 -1539.543949 > Temperature (K) = 299.658389 299.706770 > C/S temperature (K) = 0.963373 0.864048 > Pressure (GPa) = 0.049559 0.104376 > Cell parameter : a (A) = 9.214931 9.218134 > Cell parameter : b (A) = 9.215442 9.217491 > Cell parameter : c (A) = 9.213320 9.218795 > Cell angle : alpha (o) = 94.720210 94.733660 > Cell angle : beta (o) = 94.719788 94.739708 > Cell angle : gamma (o) = 94.738677 94.730977 > Cell volume : (A**3) = 773.941375 774.811679 2606,2618c2605,2617 < Kinetic energy (eV) = 1.356252 1.355896 < Potential energy (eV) = -1541.000455 -1540.900510 < Total energy (eV) = -1539.644203 -1539.544614 < Temperature (K) = 299.783540 299.704817 < C/S temperature (K) = 0.948620 0.863395 < Pressure (GPa) = 0.056206 0.103699 < Cell parameter : a (A) = 9.214997 9.218135 < Cell parameter : b (A) = 9.215389 9.217504 < Cell parameter : c (A) = 9.213339 9.218734 < Cell angle : alpha (o) = 94.723581 94.733555 < Cell angle : beta (o) = 94.718944 94.739457 < Cell angle : gamma (o) = 94.738021 94.731052 < Cell volume : (A**3) = 773.941678 774.808111 --- > Kinetic energy (eV) = 1.356232 1.355907 > Potential energy (eV) = -1541.000682 -1540.900488 > Total energy (eV) = -1539.644450 -1539.544581 > Temperature (K) = 299.779065 299.707225 > C/S temperature (K) = 0.949905 0.864588 > Pressure (GPa) = 0.057895 0.104082 > Cell parameter : a (A) = 9.214974 9.218114 > Cell parameter : b (A) = 9.215413 9.217478 > Cell parameter : c (A) = 9.213449 9.218761 > Cell angle : alpha (o) = 94.723552 94.733597 > Cell angle : beta (o) = 94.718835 94.739576 > Cell angle : gamma (o) = 94.737821 94.731020 > Cell volume : (A**3) = 773.951481 774.806269 2621,2633c2620,2632 < Kinetic energy (eV) = 1.357444 1.355906 < Potential energy (eV) = -1541.002712 -1540.901148 < Total energy (eV) = -1539.645268 -1539.545243 < Temperature (K) = 300.046919 299.706955 < C/S temperature (K) = 0.952261 0.863950 < Pressure (GPa) = 0.021524 0.103184 < Cell parameter : a (A) = 9.214931 9.218115 < Cell parameter : b (A) = 9.215307 9.217490 < Cell parameter : c (A) = 9.213542 9.218702 < Cell angle : alpha (o) = 94.724240 94.733497 < Cell angle : beta (o) = 94.718891 94.739329 < Cell angle : gamma (o) = 94.734969 94.731076 < Cell volume : (A**3) = 773.949418 774.802744 --- > Kinetic energy (eV) = 1.357352 1.355916 > Potential energy (eV) = -1540.999737 -1540.901108 > Total energy (eV) = -1539.642385 -1539.545192 > Temperature (K) = 300.026597 299.709221 > C/S temperature (K) = 0.944279 0.865086 > Pressure (GPa) = 0.023707 0.103579 > Cell parameter : a (A) = 9.214911 9.218094 > Cell parameter : b (A) = 9.215334 9.217464 > Cell parameter : c (A) = 9.213650 9.218729 > Cell angle : alpha (o) = 94.724163 94.733538 > Cell angle : beta (o) = 94.718767 94.739446 > Cell angle : gamma (o) = 94.734766 94.731043 > Cell volume : (A**3) = 773.959584 774.800977 2636,2648c2635,2647 < Kinetic energy (eV) = 1.358026 1.355919 < Potential energy (eV) = -1541.148923 -1540.902687 < Total energy (eV) = -1539.790897 -1539.546769 < Temperature (K) = 300.175747 299.709867 < C/S temperature (K) = 0.946994 0.864466 < Pressure (GPa) = -0.041386 0.102286 < Cell parameter : a (A) = 9.214871 9.218095 < Cell parameter : b (A) = 9.215242 9.217476 < Cell parameter : c (A) = 9.213612 9.218670 < Cell angle : alpha (o) = 94.722203 94.733427 < Cell angle : beta (o) = 94.720418 94.739211 < Cell angle : gamma (o) = 94.733221 94.731089 < Cell volume : (A**3) = 773.947568 774.797432 --- > Kinetic energy (eV) = 1.358102 1.355929 > Potential energy (eV) = -1541.146430 -1540.902632 > Total energy (eV) = -1539.788329 -1539.546702 > Temperature (K) = 300.192376 299.712222 > C/S temperature (K) = 0.952525 0.865630 > Pressure (GPa) = -0.040141 0.102686 > Cell parameter : a (A) = 9.214854 9.218074 > Cell parameter : b (A) = 9.215266 9.217451 > Cell parameter : c (A) = 9.213722 9.218698 > Cell angle : alpha (o) = 94.722069 94.733467 > Cell angle : beta (o) = 94.720244 94.739327 > Cell angle : gamma (o) = 94.732973 94.731055 > Cell volume : (A**3) = 773.958043 774.795742 2651,2663c2650,2662 < Kinetic energy (eV) = 1.355872 1.355918 < Potential energy (eV) = -1541.182660 -1540.904416 < Total energy (eV) = -1539.826788 -1539.548497 < Temperature (K) = 299.699454 299.709803 < C/S temperature (K) = 0.954848 0.865024 < Pressure (GPa) = -0.048672 0.101356 < Cell parameter : a (A) = 9.214907 9.218075 < Cell parameter : b (A) = 9.215235 9.217463 < Cell parameter : c (A) = 9.213481 9.218638 < Cell angle : alpha (o) = 94.719332 94.733340 < Cell angle : beta (o) = 94.722496 94.739108 < Cell angle : gamma (o) = 94.734814 94.731112 < Cell volume : (A**3) = 773.937942 774.792127 --- > Kinetic energy (eV) = 1.355902 1.355929 > Potential energy (eV) = -1541.182131 -1540.904357 > Total energy (eV) = -1539.826230 -1539.548428 > Temperature (K) = 299.706054 299.712184 > C/S temperature (K) = 0.957210 0.866195 > Pressure (GPa) = -0.047781 0.101759 > Cell parameter : a (A) = 9.214888 9.218054 > Cell parameter : b (A) = 9.215255 9.217437 > Cell parameter : c (A) = 9.213595 9.218667 > Cell angle : alpha (o) = 94.719152 94.733378 > Cell angle : beta (o) = 94.722245 94.739222 > Cell angle : gamma (o) = 94.734462 94.731076 > Cell volume : (A**3) = 773.948576 774.790512 2666,2678c2665,2677 < Kinetic energy (eV) = 1.354980 1.355913 < Potential energy (eV) = -1541.034550 -1540.905214 < Total energy (eV) = -1539.679570 -1539.549301 < Temperature (K) = 299.502441 299.708531 < C/S temperature (K) = 0.968819 0.865661 < Pressure (GPa) = 0.025494 0.100891 < Cell parameter : a (A) = 9.214988 9.218056 < Cell parameter : b (A) = 9.215223 9.217449 < Cell parameter : c (A) = 9.213385 9.218606 < Cell angle : alpha (o) = 94.717286 94.733241 < Cell angle : beta (o) = 94.723059 94.739010 < Cell angle : gamma (o) = 94.736904 94.731148 < Cell volume : (A**3) = 773.934953 774.786868 --- > Kinetic energy (eV) = 1.354990 1.355924 > Potential energy (eV) = -1541.034350 -1540.905155 > Total energy (eV) = -1539.679359 -1539.549231 > Temperature (K) = 299.504642 299.710911 > C/S temperature (K) = 0.970272 0.866833 > Pressure (GPa) = 0.026310 0.101296 > Cell parameter : a (A) = 9.214966 9.218035 > Cell parameter : b (A) = 9.215239 9.217424 > Cell parameter : c (A) = 9.213505 9.218635 > Cell angle : alpha (o) = 94.717090 94.733278 > Cell angle : beta (o) = 94.722761 94.739121 > Cell angle : gamma (o) = 94.736449 94.731109 > Cell volume : (A**3) = 773.945717 774.785329 2681,2693c2680,2692 < Kinetic energy (eV) = 1.356480 1.355916 < Potential energy (eV) = -1540.916595 -1540.905283 < Total energy (eV) = -1539.560114 -1539.549367 < Temperature (K) = 299.833966 299.709295 < C/S temperature (K) = 0.964713 0.866265 < Pressure (GPa) = 0.081985 0.100774 < Cell parameter : a (A) = 9.215070 9.218038 < Cell parameter : b (A) = 9.215186 9.217435 < Cell parameter : c (A) = 9.213455 9.218574 < Cell angle : alpha (o) = 94.717176 94.733143 < Cell angle : beta (o) = 94.721664 94.738904 < Cell angle : gamma (o) = 94.737557 94.731187 < Cell volume : (A**3) = 773.945631 774.781739 --- > Kinetic energy (eV) = 1.356551 1.355927 > Potential energy (eV) = -1540.915831 -1540.905220 > Total energy (eV) = -1539.559280 -1539.549292 > Temperature (K) = 299.849596 299.711756 > C/S temperature (K) = 0.973626 0.867485 > Pressure (GPa) = 0.081952 0.101177 > Cell parameter : a (A) = 9.215048 9.218017 > Cell parameter : b (A) = 9.215201 9.217410 > Cell parameter : c (A) = 9.213577 9.218604 > Cell angle : alpha (o) = 94.717009 94.733179 > Cell angle : beta (o) = 94.721385 94.739012 > Cell angle : gamma (o) = 94.737086 94.731146 > Cell volume : (A**3) = 773.956451 774.780275 2696,2708c2695,2707 < Kinetic energy (eV) = 1.357688 1.355927 < Potential energy (eV) = -1540.959214 -1540.905610 < Total energy (eV) = -1539.601525 -1539.549683 < Temperature (K) = 300.101022 299.711670 < C/S temperature (K) = 0.964717 0.866861 < Pressure (GPa) = 0.041872 0.100415 < Cell parameter : a (A) = 9.215167 9.218020 < Cell parameter : b (A) = 9.215204 9.217422 < Cell parameter : c (A) = 9.213498 9.218544 < Cell angle : alpha (o) = 94.719239 94.733059 < Cell angle : beta (o) = 94.719379 94.738786 < Cell angle : gamma (o) = 94.738276 94.731230 < Cell volume : (A**3) = 773.958312 774.776748 --- > Kinetic energy (eV) = 1.357717 1.355938 > Potential energy (eV) = -1540.957387 -1540.905536 > Total energy (eV) = -1539.599670 -1539.549598 > Temperature (K) = 300.107427 299.714154 > C/S temperature (K) = 0.968951 0.868100 > Pressure (GPa) = 0.040336 0.100807 > Cell parameter : a (A) = 9.215146 9.218000 > Cell parameter : b (A) = 9.215222 9.217397 > Cell parameter : c (A) = 9.213617 9.218574 > Cell angle : alpha (o) = 94.719122 94.733094 > Cell angle : beta (o) = 94.719158 94.738892 > Cell angle : gamma (o) = 94.737867 94.731186 > Cell volume : (A**3) = 773.968984 774.775358 2711,2723c2710,2722 < Kinetic energy (eV) = 1.357623 1.355937 < Potential energy (eV) = -1541.069625 -1540.906598 < Total energy (eV) = -1539.712002 -1539.550661 < Temperature (K) = 300.086618 299.713928 < C/S temperature (K) = 0.959299 0.867418 < Pressure (GPa) = -0.044959 0.099540 < Cell parameter : a (A) = 9.215198 9.218003 < Cell parameter : b (A) = 9.215260 9.217409 < Cell parameter : c (A) = 9.213424 9.218513 < Cell angle : alpha (o) = 94.722120 94.732993 < Cell angle : beta (o) = 94.717267 94.738656 < Cell angle : gamma (o) = 94.738817 94.731276 < Cell volume : (A**3) = 773.957865 774.771815 --- > Kinetic energy (eV) = 1.357592 1.355948 > Potential energy (eV) = -1541.068227 -1540.906516 > Total energy (eV) = -1539.710635 -1539.550568 > Temperature (K) = 300.079739 299.716357 > C/S temperature (K) = 0.953210 0.868612 > Pressure (GPa) = -0.049152 0.099903 > Cell parameter : a (A) = 9.215177 9.217983 > Cell parameter : b (A) = 9.215280 9.217384 > Cell parameter : c (A) = 9.213538 9.218544 > Cell angle : alpha (o) = 94.722047 94.733027 > Cell angle : beta (o) = 94.717106 94.738761 > Cell angle : gamma (o) = 94.738472 94.731230 > Cell volume : (A**3) = 773.968002 774.770495 2726,2738c2725,2737 < Kinetic energy (eV) = 1.356164 1.355939 < Potential energy (eV) = -1541.076061 -1540.907613 < Total energy (eV) = -1539.719897 -1539.551674 < Temperature (K) = 299.763963 299.714228 < C/S temperature (K) = 0.964374 0.867999 < Pressure (GPa) = -0.068716 0.098534 < Cell parameter : a (A) = 9.215108 9.217986 < Cell parameter : b (A) = 9.215224 9.217395 < Cell parameter : c (A) = 9.213391 9.218482 < Cell angle : alpha (o) = 94.723397 94.732936 < Cell angle : beta (o) = 94.716378 94.738523 < Cell angle : gamma (o) = 94.737086 94.731310 < Cell volume : (A**3) = 773.946183 774.766871 --- > Kinetic energy (eV) = 1.356105 1.355949 > Potential energy (eV) = -1541.077006 -1540.907537 > Total energy (eV) = -1539.720901 -1539.551588 > Temperature (K) = 299.751053 299.716565 > C/S temperature (K) = 0.956065 0.869136 > Pressure (GPa) = -0.074932 0.098858 > Cell parameter : a (A) = 9.215084 9.217965 > Cell parameter : b (A) = 9.215241 9.217371 > Cell parameter : c (A) = 9.213501 9.218513 > Cell angle : alpha (o) = 94.723367 94.732970 > Cell angle : beta (o) = 94.716282 94.738626 > Cell angle : gamma (o) = 94.736779 94.731264 > Cell volume : (A**3) = 773.955328 774.765614 2741,2753c2740,2752 < Kinetic energy (eV) = 1.356145 1.355940 < Potential energy (eV) = -1541.013897 -1540.908246 < Total energy (eV) = -1539.657752 -1539.552306 < Temperature (K) = 299.759848 299.714499 < C/S temperature (K) = 0.966512 0.868585 < Pressure (GPa) = -0.018234 0.097840 < Cell parameter : a (A) = 9.215018 9.217968 < Cell parameter : b (A) = 9.215100 9.217382 < Cell parameter : c (A) = 9.213471 9.218452 < Cell angle : alpha (o) = 94.722231 94.732872 < Cell angle : beta (o) = 94.718074 94.738401 < Cell angle : gamma (o) = 94.734397 94.731329 < Cell volume : (A**3) = 773.937537 774.761935 --- > Kinetic energy (eV) = 1.356167 1.355950 > Potential energy (eV) = -1541.015219 -1540.908178 > Total energy (eV) = -1539.659053 -1539.552227 > Temperature (K) = 299.764639 299.716851 > C/S temperature (K) = 0.969946 0.869736 > Pressure (GPa) = -0.022937 0.098134 > Cell parameter : a (A) = 9.214991 9.217948 > Cell parameter : b (A) = 9.215111 9.217358 > Cell parameter : c (A) = 9.213579 9.218484 > Cell angle : alpha (o) = 94.722241 94.732906 > Cell angle : beta (o) = 94.718025 94.738504 > Cell angle : gamma (o) = 94.734121 94.731281 > Cell volume : (A**3) = 773.945615 774.760733 2756,2768c2755,2767 < Kinetic energy (eV) = 1.356217 1.355941 < Potential energy (eV) = -1540.944965 -1540.908463 < Total energy (eV) = -1539.588748 -1539.552522 < Temperature (K) = 299.775759 299.714862 < C/S temperature (K) = 0.961092 0.869133 < Pressure (GPa) = 0.024868 0.097408 < Cell parameter : a (A) = 9.215034 9.217951 < Cell parameter : b (A) = 9.215000 9.217368 < Cell parameter : c (A) = 9.213584 9.218424 < Cell angle : alpha (o) = 94.720114 94.732796 < Cell angle : beta (o) = 94.721936 94.738304 < Cell angle : gamma (o) = 94.733608 94.731342 < Cell volume : (A**3) = 773.938761 774.757064 --- > Kinetic energy (eV) = 1.356253 1.355952 > Potential energy (eV) = -1540.944862 -1540.908395 > Total energy (eV) = -1539.588609 -1539.552443 > Temperature (K) = 299.783743 299.717247 > C/S temperature (K) = 0.966918 0.870311 > Pressure (GPa) = 0.024851 0.097701 > Cell parameter : a (A) = 9.215006 9.217930 > Cell parameter : b (A) = 9.215007 9.217344 > Cell parameter : c (A) = 9.213691 9.218456 > Cell angle : alpha (o) = 94.720130 94.732830 > Cell angle : beta (o) = 94.721889 94.738405 > Cell angle : gamma (o) = 94.733352 94.731293 > Cell volume : (A**3) = 773.946361 774.755914 2771,2783c2770,2782 < Kinetic energy (eV) = 1.357386 1.355950 < Potential energy (eV) = -1540.957952 -1540.908754 < Total energy (eV) = -1539.600567 -1539.552804 < Temperature (K) = 300.034106 299.716740 < C/S temperature (K) = 0.959240 0.869663 < Pressure (GPa) = 0.006814 0.096874 < Cell parameter : a (A) = 9.215061 9.217934 < Cell parameter : b (A) = 9.214914 9.217353 < Cell parameter : c (A) = 9.213705 9.218396 < Cell angle : alpha (o) = 94.718411 94.732712 < Cell angle : beta (o) = 94.724787 94.738224 < Cell angle : gamma (o) = 94.733719 94.731356 < Cell volume : (A**3) = 773.942477 774.752272 --- > Kinetic energy (eV) = 1.357404 1.355961 > Potential energy (eV) = -1540.957854 -1540.908686 > Total energy (eV) = -1539.600450 -1539.552725 > Temperature (K) = 300.038072 299.719134 > C/S temperature (K) = 0.959627 0.870836 > Pressure (GPa) = 0.010480 0.097187 > Cell parameter : a (A) = 9.215034 9.217913 > Cell parameter : b (A) = 9.214922 9.217330 > Cell parameter : c (A) = 9.213814 9.218428 > Cell angle : alpha (o) = 94.718400 94.732745 > Cell angle : beta (o) = 94.724725 94.738325 > Cell angle : gamma (o) = 94.733484 94.731306 > Cell volume : (A**3) = 773.950402 774.751176 2786,2798c2785,2797 < Kinetic energy (eV) = 1.358049 1.355962 < Potential energy (eV) = -1541.057592 -1540.909624 < Total energy (eV) = -1539.699543 -1539.553662 < Temperature (K) = 300.180701 299.719453 < C/S temperature (K) = 0.970726 0.870254 < Pressure (GPa) = -0.042799 0.096058 < Cell parameter : a (A) = 9.215012 9.217917 < Cell parameter : b (A) = 9.214815 9.217338 < Cell parameter : c (A) = 9.213786 9.218369 < Cell angle : alpha (o) = 94.717540 94.732623 < Cell angle : beta (o) = 94.724367 94.738143 < Cell angle : gamma (o) = 94.733075 94.731366 < Cell volume : (A**3) = 773.939183 774.747517 --- > Kinetic energy (eV) = 1.358114 1.355973 > Potential energy (eV) = -1541.059179 -1540.909566 > Total energy (eV) = -1539.701065 -1539.553593 > Temperature (K) = 300.195112 299.721917 > C/S temperature (K) = 0.977218 0.871458 > Pressure (GPa) = -0.038427 0.096394 > Cell parameter : a (A) = 9.214989 9.217896 > Cell parameter : b (A) = 9.214826 9.217315 > Cell parameter : c (A) = 9.213896 9.218402 > Cell angle : alpha (o) = 94.717498 94.732656 > Cell angle : beta (o) = 94.724312 94.738243 > Cell angle : gamma (o) = 94.732874 94.731315 > Cell volume : (A**3) = 773.947844 774.746478 2801,2813c2800,2812 < Kinetic energy (eV) = 1.356835 1.355967 < Potential energy (eV) = -1541.135590 -1540.910938 < Total energy (eV) = -1539.778755 -1539.554971 < Temperature (K) = 299.912298 299.720574 < C/S temperature (K) = 0.972894 0.870850 < Pressure (GPa) = -0.055876 0.095176 < Cell parameter : a (A) = 9.214995 9.217900 < Cell parameter : b (A) = 9.214805 9.217324 < Cell parameter : c (A) = 9.213665 9.218341 < Cell angle : alpha (o) = 94.717920 94.732538 < Cell angle : beta (o) = 94.721543 94.738046 < Cell angle : gamma (o) = 94.733447 94.731378 < Cell volume : (A**3) = 773.929322 774.742760 --- > Kinetic energy (eV) = 1.356953 1.355979 > Potential energy (eV) = -1541.138186 -1540.910895 > Total energy (eV) = -1539.781234 -1539.554916 > Temperature (K) = 299.938429 299.723176 > C/S temperature (K) = 0.986837 0.872129 > Pressure (GPa) = -0.052323 0.095531 > Cell parameter : a (A) = 9.214977 9.217879 > Cell parameter : b (A) = 9.214820 9.217300 > Cell parameter : c (A) = 9.213775 9.218375 > Cell angle : alpha (o) = 94.717865 94.732570 > Cell angle : beta (o) = 94.721501 94.738146 > Cell angle : gamma (o) = 94.733268 94.731326 > Cell volume : (A**3) = 773.938678 774.741781 2816,2828c2815,2827 < Kinetic energy (eV) = 1.356062 1.355968 < Potential energy (eV) = -1541.080478 -1540.911918 < Total energy (eV) = -1539.724416 -1539.555950 < Temperature (K) = 299.741572 299.720696 < C/S temperature (K) = 0.971186 0.871430 < Pressure (GPa) = -0.017295 0.094527 < Cell parameter : a (A) = 9.215066 9.217884 < Cell parameter : b (A) = 9.214939 9.217310 < Cell parameter : c (A) = 9.213375 9.218313 < Cell angle : alpha (o) = 94.719346 94.732461 < Cell angle : beta (o) = 94.718326 94.737932 < Cell angle : gamma (o) = 94.735345 94.731401 < Cell volume : (A**3) = 773.921952 774.738016 --- > Kinetic energy (eV) = 1.356101 1.355980 > Potential energy (eV) = -1541.082956 -1540.911890 > Total energy (eV) = -1539.726855 -1539.555910 > Temperature (K) = 299.750111 299.723332 > C/S temperature (K) = 0.976405 0.872732 > Pressure (GPa) = -0.016116 0.094886 > Cell parameter : a (A) = 9.215049 9.217863 > Cell parameter : b (A) = 9.214957 9.217287 > Cell parameter : c (A) = 9.213485 9.218347 > Cell angle : alpha (o) = 94.719295 94.732493 > Cell angle : beta (o) = 94.718288 94.738031 > Cell angle : gamma (o) = 94.735137 94.731348 > Cell volume : (A**3) = 773.931730 774.737099 2831,2843c2830,2842 < Kinetic energy (eV) = 1.356108 1.355969 < Potential energy (eV) = -1541.005972 -1540.912459 < Total energy (eV) = -1539.649864 -1539.556490 < Temperature (K) = 299.751751 299.720874 < C/S temperature (K) = 0.969141 0.871992 < Pressure (GPa) = 0.039290 0.094209 < Cell parameter : a (A) = 9.215125 9.217868 < Cell parameter : b (A) = 9.215050 9.217297 < Cell parameter : c (A) = 9.213214 9.218283 < Cell angle : alpha (o) = 94.720155 94.732391 < Cell angle : beta (o) = 94.716321 94.737808 < Cell angle : gamma (o) = 94.735549 94.731425 < Cell volume : (A**3) = 773.923904 774.733337 --- > Kinetic energy (eV) = 1.356092 1.355980 > Potential energy (eV) = -1541.006659 -1540.912434 > Total energy (eV) = -1539.650567 -1539.556454 > Temperature (K) = 299.748099 299.723474 > C/S temperature (K) = 0.969058 0.873286 > Pressure (GPa) = 0.037408 0.094556 > Cell parameter : a (A) = 9.215104 9.217847 > Cell parameter : b (A) = 9.215070 9.217274 > Cell parameter : c (A) = 9.213324 9.218318 > Cell angle : alpha (o) = 94.720124 94.732422 > Cell angle : beta (o) = 94.716295 94.737906 > Cell angle : gamma (o) = 94.735274 94.731371 > Cell volume : (A**3) = 773.933592 774.732481 2846,2858c2845,2857 < Kinetic energy (eV) = 1.357826 1.355979 < Potential energy (eV) = -1541.009369 -1540.913012 < Total energy (eV) = -1539.651543 -1539.557033 < Temperature (K) = 300.131442 299.723220 < C/S temperature (K) = 0.983555 0.872630 < Pressure (GPa) = 0.059858 0.094012 < Cell parameter : a (A) = 9.215142 9.217852 < Cell parameter : b (A) = 9.215012 9.217284 < Cell parameter : c (A) = 9.213318 9.218255 < Cell angle : alpha (o) = 94.719304 94.732316 < Cell angle : beta (o) = 94.717125 94.737690 < Cell angle : gamma (o) = 94.733442 94.731437 < Cell volume : (A**3) = 773.933611 774.728767 --- > Kinetic energy (eV) = 1.357824 1.355991 > Potential energy (eV) = -1541.009132 -1540.912987 > Total energy (eV) = -1539.651308 -1539.556996 > Temperature (K) = 300.130999 299.725803 > C/S temperature (K) = 0.982730 0.873911 > Pressure (GPa) = 0.055096 0.094329 > Cell parameter : a (A) = 9.215117 9.217831 > Cell parameter : b (A) = 9.215032 9.217261 > Cell parameter : c (A) = 9.213426 9.218290 > Cell angle : alpha (o) = 94.719305 94.732347 > Cell angle : beta (o) = 94.717126 94.737787 > Cell angle : gamma (o) = 94.733133 94.731381 > Cell volume : (A**3) = 773.942680 774.727968 2861,2873c2860,2872 < Kinetic energy (eV) = 1.357976 1.355991 < Potential energy (eV) = -1541.127186 -1540.914229 < Total energy (eV) = -1539.769210 -1539.558239 < Temperature (K) = 300.164568 299.725728 < C/S temperature (K) = 0.975341 0.873213 < Pressure (GPa) = 0.024305 0.093615 < Cell parameter : a (A) = 9.215168 9.217837 < Cell parameter : b (A) = 9.214939 9.217271 < Cell parameter : c (A) = 9.213483 9.218228 < Cell angle : alpha (o) = 94.717869 94.732234 < Cell angle : beta (o) = 94.720793 94.737594 < Cell angle : gamma (o) = 94.732528 94.731443 < Cell volume : (A**3) = 773.941871 774.724296 --- > Kinetic energy (eV) = 1.358079 1.356003 > Potential energy (eV) = -1541.127325 -1540.914205 > Total energy (eV) = -1539.769246 -1539.558202 > Temperature (K) = 300.187367 299.728425 > C/S temperature (K) = 0.986927 0.874553 > Pressure (GPa) = 0.018101 0.093895 > Cell parameter : a (A) = 9.215139 9.217816 > Cell parameter : b (A) = 9.214957 9.217248 > Cell parameter : c (A) = 9.213586 9.218263 > Cell angle : alpha (o) = 94.717891 94.732265 > Cell angle : beta (o) = 94.720805 94.737691 > Cell angle : gamma (o) = 94.732242 94.731386 > Cell volume : (A**3) = 773.949912 774.723547 2876,2888c2875,2887 < Kinetic energy (eV) = 1.356855 1.355995 < Potential energy (eV) = -1541.195146 -1540.915816 < Total energy (eV) = -1539.838291 -1539.559821 < Temperature (K) = 299.916754 299.726807 < C/S temperature (K) = 0.970906 0.873765 < Pressure (GPa) = -0.014120 0.093006 < Cell parameter : a (A) = 9.215178 9.217822 < Cell parameter : b (A) = 9.214947 9.217257 < Cell parameter : c (A) = 9.213518 9.218201 < Cell angle : alpha (o) = 94.716691 94.732146 < Cell angle : beta (o) = 94.724097 94.737518 < Cell angle : gamma (o) = 94.733805 94.731456 < Cell volume : (A**3) = 773.942164 774.719877 --- > Kinetic energy (eV) = 1.356759 1.356007 > Potential energy (eV) = -1541.195237 -1540.915792 > Total energy (eV) = -1539.838478 -1539.559785 > Temperature (K) = 299.895689 299.729370 > C/S temperature (K) = 0.960321 0.875038 > Pressure (GPa) = -0.019608 0.093254 > Cell parameter : a (A) = 9.215143 9.217801 > Cell parameter : b (A) = 9.214961 9.217235 > Cell parameter : c (A) = 9.213618 9.218237 > Cell angle : alpha (o) = 94.716714 94.732177 > Cell angle : beta (o) = 94.724094 94.737614 > Cell angle : gamma (o) = 94.733560 94.731398 > Cell volume : (A**3) = 773.949112 774.719172 2891,2903c2890,2902 < Kinetic energy (eV) = 1.355460 1.355992 < Potential energy (eV) = -1541.118856 -1540.916957 < Total energy (eV) = -1539.763396 -1539.560965 < Temperature (K) = 299.608506 299.726142 < C/S temperature (K) = 0.962671 0.874265 < Pressure (GPa) = 0.004013 0.092506 < Cell parameter : a (A) = 9.215151 9.217807 < Cell parameter : b (A) = 9.215034 9.217245 < Cell parameter : c (A) = 9.213437 9.218175 < Cell angle : alpha (o) = 94.715650 94.732053 < Cell angle : beta (o) = 94.723957 94.737442 < Cell angle : gamma (o) = 94.735163 94.731477 < Cell volume : (A**3) = 773.940248 774.715497 --- > Kinetic energy (eV) = 1.355370 1.356003 > Potential energy (eV) = -1541.118424 -1540.916931 > Total energy (eV) = -1539.763053 -1539.560927 > Temperature (K) = 299.588613 299.728580 > C/S temperature (K) = 0.953907 0.875481 > Pressure (GPa) = 0.001023 0.092736 > Cell parameter : a (A) = 9.215111 9.217786 > Cell parameter : b (A) = 9.215044 9.217223 > Cell parameter : c (A) = 9.213537 9.218211 > Cell angle : alpha (o) = 94.715664 94.732084 > Cell angle : beta (o) = 94.723932 94.737537 > Cell angle : gamma (o) = 94.734943 94.731418 > Cell volume : (A**3) = 773.946398 774.714830 2906,2918c2905,2917 < Kinetic energy (eV) = 1.356141 1.355993 < Potential energy (eV) = -1541.016518 -1540.917513 < Total energy (eV) = -1539.660376 -1539.561520 < Temperature (K) = 299.759041 299.726326 < C/S temperature (K) = 0.964077 0.874766 < Pressure (GPa) = 0.047494 0.092254 < Cell parameter : a (A) = 9.215192 9.217792 < Cell parameter : b (A) = 9.215200 9.217234 < Cell parameter : c (A) = 9.213264 9.218147 < Cell angle : alpha (o) = 94.715606 94.731961 < Cell angle : beta (o) = 94.721049 94.737350 < Cell angle : gamma (o) = 94.736531 94.731505 < Cell volume : (A**3) = 773.944977 774.711193 --- > Kinetic energy (eV) = 1.356097 1.356004 > Potential energy (eV) = -1541.014939 -1540.917478 > Total energy (eV) = -1539.658842 -1539.561474 > Temperature (K) = 299.749275 299.728695 > C/S temperature (K) = 0.960146 0.875954 > Pressure (GPa) = 0.047460 0.092483 > Cell parameter : a (A) = 9.215148 9.217771 > Cell parameter : b (A) = 9.215210 9.217212 > Cell parameter : c (A) = 9.213364 9.218183 > Cell angle : alpha (o) = 94.715613 94.731992 > Cell angle : beta (o) = 94.720990 94.737445 > Cell angle : gamma (o) = 94.736316 94.731445 > Cell volume : (A**3) = 773.950847 774.710562 2921,2933c2920,2932 < Kinetic energy (eV) = 1.357622 1.356002 < Potential energy (eV) = -1541.016995 -1540.918066 < Total energy (eV) = -1539.659374 -1539.562064 < Temperature (K) = 300.086279 299.728326 < C/S temperature (K) = 0.981769 0.875361 < Pressure (GPa) = 0.033766 0.091928 < Cell parameter : a (A) = 9.215308 9.217778 < Cell parameter : b (A) = 9.215409 9.217223 < Cell parameter : c (A) = 9.213050 9.218119 < Cell angle : alpha (o) = 94.717497 94.731881 < Cell angle : beta (o) = 94.718035 94.737243 < Cell angle : gamma (o) = 94.738296 94.731543 < Cell volume : (A**3) = 773.953484 774.706983 --- > Kinetic energy (eV) = 1.357615 1.356013 > Potential energy (eV) = -1541.015157 -1540.918021 > Total energy (eV) = -1539.657542 -1539.562008 > Temperature (K) = 300.084854 299.730674 > C/S temperature (K) = 0.980620 0.876535 > Pressure (GPa) = 0.035562 0.092165 > Cell parameter : a (A) = 9.215258 9.217757 > Cell parameter : b (A) = 9.215424 9.217202 > Cell parameter : c (A) = 9.213151 9.218156 > Cell angle : alpha (o) = 94.717487 94.731912 > Cell angle : beta (o) = 94.717922 94.737336 > Cell angle : gamma (o) = 94.738042 94.731482 > Cell volume : (A**3) = 773.959504 774.706390 2936,2948c2935,2947 < Kinetic energy (eV) = 1.357552 1.356011 < Potential energy (eV) = -1541.115300 -1540.919156 < Total energy (eV) = -1539.757748 -1539.563145 < Temperature (K) = 300.070962 299.730219 < C/S temperature (K) = 0.966746 0.875866 < Pressure (GPa) = -0.025371 0.091280 < Cell parameter : a (A) = 9.215311 9.217765 < Cell parameter : b (A) = 9.215484 9.217214 < Cell parameter : c (A) = 9.212989 9.218091 < Cell angle : alpha (o) = 94.720095 94.731816 < Cell angle : beta (o) = 94.716571 94.737129 < Cell angle : gamma (o) = 94.737766 94.731577 < Cell volume : (A**3) = 773.954212 774.702824 --- > Kinetic energy (eV) = 1.357633 1.356022 > Potential energy (eV) = -1541.114238 -1540.919105 > Total energy (eV) = -1539.756606 -1539.563083 > Temperature (K) = 300.088712 299.732652 > C/S temperature (K) = 0.974815 0.877078 > Pressure (GPa) = -0.022319 0.091533 > Cell parameter : a (A) = 9.215257 9.217743 > Cell parameter : b (A) = 9.215507 9.217192 > Cell parameter : c (A) = 9.213089 9.218128 > Cell angle : alpha (o) = 94.720047 94.731846 > Cell angle : beta (o) = 94.716408 94.737220 > Cell angle : gamma (o) = 94.737443 94.731515 > Cell volume : (A**3) = 773.960640 774.702270 2951,2963c2950,2962 < Kinetic energy (eV) = 1.356678 1.356015 < Potential energy (eV) = -1541.139969 -1540.920369 < Total energy (eV) = -1539.783290 -1539.564354 < Temperature (K) = 299.877754 299.731030 < C/S temperature (K) = 0.967535 0.876369 < Pressure (GPa) = -0.041286 0.090552 < Cell parameter : a (A) = 9.215157 9.217750 < Cell parameter : b (A) = 9.215357 9.217204 < Cell parameter : c (A) = 9.213155 9.218063 < Cell angle : alpha (o) = 94.721097 94.731757 < Cell angle : beta (o) = 94.717256 94.737019 < Cell angle : gamma (o) = 94.734086 94.731591 < Cell volume : (A**3) = 773.947042 774.698672 --- > Kinetic energy (eV) = 1.356700 1.356026 > Potential energy (eV) = -1541.139424 -1540.920316 > Total energy (eV) = -1539.782724 -1539.564290 > Temperature (K) = 299.882648 299.733476 > C/S temperature (K) = 0.970089 0.877589 > Pressure (GPa) = -0.036847 0.090828 > Cell parameter : a (A) = 9.215105 9.217729 > Cell parameter : b (A) = 9.215387 9.217183 > Cell parameter : c (A) = 9.213253 9.218101 > Cell angle : alpha (o) = 94.721021 94.731787 > Cell angle : beta (o) = 94.717075 94.737110 > Cell angle : gamma (o) = 94.733727 94.731527 > Cell volume : (A**3) = 773.954126 774.698159 2966,2978c2965,2977 < Kinetic energy (eV) = 1.355765 1.356013 < Potential energy (eV) = -1541.088206 -1540.921286 < Total energy (eV) = -1539.732441 -1539.565273 < Temperature (K) = 299.675888 299.730728 < C/S temperature (K) = 0.973474 0.876900 < Pressure (GPa) = 0.005564 0.090088 < Cell parameter : a (A) = 9.215034 9.217736 < Cell parameter : b (A) = 9.215260 9.217193 < Cell parameter : c (A) = 9.213315 9.218037 < Cell angle : alpha (o) = 94.720003 94.731693 < Cell angle : beta (o) = 94.719972 94.736926 < Cell angle : gamma (o) = 94.731583 94.731591 < Cell volume : (A**3) = 773.943072 774.694543 --- > Kinetic energy (eV) = 1.355868 1.356025 > Potential energy (eV) = -1541.086973 -1540.921226 > Total energy (eV) = -1539.731105 -1539.565202 > Temperature (K) = 299.698685 299.733286 > C/S temperature (K) = 0.985988 0.878182 > Pressure (GPa) = 0.011184 0.090393 > Cell parameter : a (A) = 9.214988 9.217714 > Cell parameter : b (A) = 9.215295 9.217172 > Cell parameter : c (A) = 9.213412 9.218075 > Cell angle : alpha (o) = 94.719931 94.731722 > Cell angle : beta (o) = 94.719791 94.737015 > Cell angle : gamma (o) = 94.731239 94.731526 > Cell volume : (A**3) = 773.951061 774.694076 2981,2993c2980,2992 < Kinetic energy (eV) = 1.356138 1.356014 < Potential energy (eV) = -1540.972357 -1540.921564 < Total energy (eV) = -1539.616219 -1539.565550 < Temperature (K) = 299.758283 299.730878 < C/S temperature (K) = 0.983028 0.877477 < Pressure (GPa) = 0.046486 0.089851 < Cell parameter : a (A) = 9.215052 9.217721 < Cell parameter : b (A) = 9.215391 9.217183 < Cell parameter : c (A) = 9.213254 9.218011 < Cell angle : alpha (o) = 94.717606 94.731616 < Cell angle : beta (o) = 94.722513 94.736848 < Cell angle : gamma (o) = 94.733165 94.731600 < Cell volume : (A**3) = 773.948306 774.690487 --- > Kinetic energy (eV) = 1.356126 1.356025 > Potential energy (eV) = -1540.971300 -1540.921498 > Total energy (eV) = -1539.615174 -1539.565473 > Temperature (K) = 299.755650 299.733407 > C/S temperature (K) = 0.981099 0.878741 > Pressure (GPa) = 0.052028 0.090184 > Cell parameter : a (A) = 9.215011 9.217699 > Cell parameter : b (A) = 9.215429 9.217163 > Cell parameter : c (A) = 9.213355 9.218049 > Cell angle : alpha (o) = 94.717541 94.731645 > Cell angle : beta (o) = 94.722317 94.736935 > Cell angle : gamma (o) = 94.732842 94.731533 > Cell volume : (A**3) = 773.957316 774.690072 2996,3008c2995,3007 < Kinetic energy (eV) = 1.357004 1.356019 < Potential energy (eV) = -1540.957234 -1540.921757 < Total energy (eV) = -1539.600230 -1539.565737 < Temperature (K) = 299.949733 299.732061 < C/S temperature (K) = 0.963968 0.877944 < Pressure (GPa) = 0.030263 0.089528 < Cell parameter : a (A) = 9.215115 9.217707 < Cell parameter : b (A) = 9.215618 9.217175 < Cell parameter : c (A) = 9.213056 9.217985 < Cell angle : alpha (o) = 94.714833 94.731526 < Cell angle : beta (o) = 94.722271 94.736769 < Cell angle : gamma (o) = 94.736122 94.731624 < Cell volume : (A**3) = 773.956071 774.686517 --- > Kinetic energy (eV) = 1.356915 1.356030 > Potential energy (eV) = -1540.956811 -1540.921689 > Total energy (eV) = -1539.599895 -1539.565659 > Temperature (K) = 299.930117 299.734471 > C/S temperature (K) = 0.954377 0.879150 > Pressure (GPa) = 0.034709 0.089883 > Cell parameter : a (A) = 9.215077 9.217685 > Cell parameter : b (A) = 9.215657 9.217155 > Cell parameter : c (A) = 9.213164 9.218023 > Cell angle : alpha (o) = 94.714771 94.731554 > Cell angle : beta (o) = 94.722047 94.736855 > Cell angle : gamma (o) = 94.735807 94.731556 > Cell volume : (A**3) = 773.965988 774.686158 3011,3023c3010,3022 < Kinetic energy (eV) = 1.357565 1.356028 < Potential energy (eV) = -1541.013248 -1540.922248 < Total energy (eV) = -1539.655683 -1539.566221 < Temperature (K) = 300.073643 299.733898 < C/S temperature (K) = 0.961063 0.878391 < Pressure (GPa) = -0.022164 0.088927 < Cell parameter : a (A) = 9.215156 9.217693 < Cell parameter : b (A) = 9.215753 9.217167 < Cell parameter : c (A) = 9.212862 9.217957 < Cell angle : alpha (o) = 94.713499 94.731429 < Cell angle : beta (o) = 94.719744 94.736678 < Cell angle : gamma (o) = 94.738119 94.731659 < Cell volume : (A**3) = 773.956941 774.682595 --- > Kinetic energy (eV) = 1.357486 1.356038 > Potential energy (eV) = -1541.012941 -1540.922180 > Total energy (eV) = -1539.655455 -1539.566142 > Temperature (K) = 300.056311 299.736201 > C/S temperature (K) = 0.952345 0.879543 > Pressure (GPa) = -0.019357 0.089296 > Cell parameter : a (A) = 9.215120 9.217671 > Cell parameter : b (A) = 9.215795 9.217147 > Cell parameter : c (A) = 9.212975 9.217996 > Cell angle : alpha (o) = 94.713446 94.731456 > Cell angle : beta (o) = 94.719498 94.736761 > Cell angle : gamma (o) = 94.737815 94.731589 > Cell volume : (A**3) = 773.967524 774.682295 3026,3038c3025,3037 < Kinetic energy (eV) = 1.357089 1.356033 < Potential energy (eV) = -1541.078992 -1540.923087 < Total energy (eV) = -1539.721903 -1539.567053 < Temperature (K) = 299.968462 299.735152 < C/S temperature (K) = 0.974788 0.878907 < Pressure (GPa) = -0.060968 0.088127 < Cell parameter : a (A) = 9.215190 9.217680 < Cell parameter : b (A) = 9.215825 9.217160 < Cell parameter : c (A) = 9.212674 9.217929 < Cell angle : alpha (o) = 94.715050 94.731341 < Cell angle : beta (o) = 94.717222 94.736573 < Cell angle : gamma (o) = 94.739895 94.731703 < Cell volume : (A**3) = 773.948949 774.678671 --- > Kinetic energy (eV) = 1.357030 1.356043 > Potential energy (eV) = -1541.078895 -1540.923018 > Total energy (eV) = -1539.721865 -1539.566975 > Temperature (K) = 299.955482 299.737374 > C/S temperature (K) = 0.968296 0.880018 > Pressure (GPa) = -0.060203 0.088497 > Cell parameter : a (A) = 9.215153 9.217658 > Cell parameter : b (A) = 9.215869 9.217141 > Cell parameter : c (A) = 9.212787 9.217968 > Cell angle : alpha (o) = 94.714999 94.731368 > Cell angle : beta (o) = 94.716953 94.736656 > Cell angle : gamma (o) = 94.739586 94.731632 > Cell volume : (A**3) = 773.959851 774.678431 3041,3053c3040,3052 < Kinetic energy (eV) = 1.356232 1.356034 < Potential energy (eV) = -1541.061125 -1540.923821 < Total energy (eV) = -1539.704893 -1539.567787 < Temperature (K) = 299.779038 299.735385 < C/S temperature (K) = 0.976739 0.879427 < Pressure (GPa) = -0.052284 0.087381 < Cell parameter : a (A) = 9.215152 9.217666 < Cell parameter : b (A) = 9.215889 9.217153 < Cell parameter : c (A) = 9.212552 9.217900 < Cell angle : alpha (o) = 94.718415 94.731272 < Cell angle : beta (o) = 94.715745 94.736463 < Cell angle : gamma (o) = 94.740572 94.731750 < Cell volume : (A**3) = 773.937679 774.674730 --- > Kinetic energy (eV) = 1.356207 1.356044 > Potential energy (eV) = -1541.060798 -1540.923751 > Total energy (eV) = -1539.704591 -1539.567707 > Temperature (K) = 299.773597 299.737566 > C/S temperature (K) = 0.973441 0.880515 > Pressure (GPa) = -0.053380 0.087744 > Cell parameter : a (A) = 9.215113 9.217644 > Cell parameter : b (A) = 9.215935 9.217134 > Cell parameter : c (A) = 9.212662 9.217940 > Cell angle : alpha (o) = 94.718345 94.731299 > Cell angle : beta (o) = 94.715454 94.736543 > Cell angle : gamma (o) = 94.740222 94.731678 > Cell volume : (A**3) = 773.948532 774.674549 3056,3068c3055,3067 < Kinetic energy (eV) = 1.355776 1.356033 < Potential energy (eV) = -1540.957768 -1540.924000 < Total energy (eV) = -1539.601992 -1539.567968 < Temperature (K) = 299.678281 299.735083 < C/S temperature (K) = 0.981974 0.879970 < Pressure (GPa) = 0.001834 0.086929 < Cell parameter : a (A) = 9.215023 9.217652 < Cell parameter : b (A) = 9.215900 9.217146 < Cell parameter : c (A) = 9.212604 9.217872 < Cell angle : alpha (o) = 94.720483 94.731215 < Cell angle : beta (o) = 94.715421 94.736351 < Cell angle : gamma (o) = 94.738448 94.731786 < Cell volume : (A**3) = 773.932745 774.670804 --- > Kinetic energy (eV) = 1.355551 1.356041 > Potential energy (eV) = -1540.959458 -1540.923940 > Total energy (eV) = -1539.603907 -1539.567898 > Temperature (K) = 299.628634 299.736990 > C/S temperature (K) = 0.954918 0.880909 > Pressure (GPa) = -0.000563 0.087277 > Cell parameter : a (A) = 9.214983 9.217630 > Cell parameter : b (A) = 9.215946 9.217128 > Cell parameter : c (A) = 9.212712 9.217912 > Cell angle : alpha (o) = 94.720401 94.731241 > Cell angle : beta (o) = 94.715133 94.736429 > Cell angle : gamma (o) = 94.738069 94.731712 > Cell volume : (A**3) = 773.943254 774.670680 3071,3083c3070,3082 < Kinetic energy (eV) = 1.357355 1.356040 < Potential energy (eV) = -1540.929339 -1540.924029 < Total energy (eV) = -1539.571983 -1539.567989 < Temperature (K) = 300.027350 299.736621 < C/S temperature (K) = 0.966316 0.880424 < Pressure (GPa) = 0.029382 0.086626 < Cell parameter : a (A) = 9.214934 9.217638 < Cell parameter : b (A) = 9.215899 9.217140 < Cell parameter : c (A) = 9.212709 9.217845 < Cell angle : alpha (o) = 94.719581 94.731154 < Cell angle : beta (o) = 94.716739 94.736248 < Cell angle : gamma (o) = 94.736030 94.731808 < Cell volume : (A**3) = 773.936337 774.666939 --- > Kinetic energy (eV) = 1.357401 1.356049 > Potential energy (eV) = -1540.931359 -1540.923979 > Total energy (eV) = -1539.573958 -1539.567930 > Temperature (K) = 300.037573 299.738572 > C/S temperature (K) = 0.972854 0.881393 > Pressure (GPa) = 0.027092 0.086960 > Cell parameter : a (A) = 9.214895 9.217616 > Cell parameter : b (A) = 9.215941 9.217122 > Cell parameter : c (A) = 9.212814 9.217885 > Cell angle : alpha (o) = 94.719516 94.731180 > Cell angle : beta (o) = 94.716468 94.736324 > Cell angle : gamma (o) = 94.735668 94.731733 > Cell volume : (A**3) = 773.946382 774.666867 3086,3098c3085,3097 < Kinetic energy (eV) = 1.357851 1.356049 < Potential energy (eV) = -1541.017051 -1540.924516 < Total energy (eV) = -1539.659200 -1539.568466 < Temperature (K) = 300.136865 299.738717 < C/S temperature (K) = 0.977234 0.880931 < Pressure (GPa) = -0.000797 0.086168 < Cell parameter : a (A) = 9.214952 9.217624 < Cell parameter : b (A) = 9.215970 9.217134 < Cell parameter : c (A) = 9.212663 9.217818 < Cell angle : alpha (o) = 94.716926 94.731080 < Cell angle : beta (o) = 94.719047 94.736158 < Cell angle : gamma (o) = 94.736820 94.731834 < Cell volume : (A**3) = 773.939505 774.663130 --- > Kinetic energy (eV) = 1.357955 1.356059 > Potential energy (eV) = -1541.018530 -1540.924474 > Total energy (eV) = -1539.660575 -1539.568415 > Temperature (K) = 300.159843 299.740778 > C/S temperature (K) = 0.989032 0.881956 > Pressure (GPa) = -0.002296 0.086492 > Cell parameter : a (A) = 9.214914 9.217602 > Cell parameter : b (A) = 9.216009 9.217116 > Cell parameter : c (A) = 9.212768 9.217859 > Cell angle : alpha (o) = 94.716867 94.731105 > Cell angle : beta (o) = 94.718762 94.736232 > Cell angle : gamma (o) = 94.736484 94.731757 > Cell volume : (A**3) = 773.949182 774.663110 3101,3113c3100,3112 < Kinetic energy (eV) = 1.356993 1.356054 < Potential energy (eV) = -1541.090118 -1540.925378 < Total energy (eV) = -1539.733125 -1539.569324 < Temperature (K) = 299.947383 299.739804 < C/S temperature (K) = 0.967798 0.881383 < Pressure (GPa) = -0.023682 0.085596 < Cell parameter : a (A) = 9.214966 9.217610 < Cell parameter : b (A) = 9.216044 9.217128 < Cell parameter : c (A) = 9.212549 9.217791 < Cell angle : alpha (o) = 94.714358 94.730992 < Cell angle : beta (o) = 94.720121 94.736075 < Cell angle : gamma (o) = 94.739033 94.731872 < Cell volume : (A**3) = 773.936500 774.659345 --- > Kinetic energy (eV) = 1.356922 1.356063 > Potential energy (eV) = -1541.091431 -1540.925343 > Total energy (eV) = -1539.734510 -1539.569280 > Temperature (K) = 299.931520 299.741771 > C/S temperature (K) = 0.961009 0.882368 > Pressure (GPa) = -0.024127 0.085917 > Cell parameter : a (A) = 9.214928 9.217588 > Cell parameter : b (A) = 9.216081 9.217110 > Cell parameter : c (A) = 9.212652 9.217831 > Cell angle : alpha (o) = 94.714262 94.731017 > Cell angle : beta (o) = 94.719780 94.736147 > Cell angle : gamma (o) = 94.738697 94.731794 > Cell volume : (A**3) = 773.945958 774.659375 3116,3128c3115,3127 < Kinetic energy (eV) = 1.356189 1.356055 < Potential energy (eV) = -1541.053844 -1540.926044 < Total energy (eV) = -1539.697655 -1539.569989 < Temperature (K) = 299.769685 299.739959 < C/S temperature (K) = 0.958815 0.881785 < Pressure (GPa) = 0.007059 0.085189 < Cell parameter : a (A) = 9.214937 9.217596 < Cell parameter : b (A) = 9.216042 9.217122 < Cell parameter : c (A) = 9.212530 9.217763 < Cell angle : alpha (o) = 94.713236 94.730900 < Cell angle : beta (o) = 94.718906 94.735986 < Cell angle : gamma (o) = 94.739773 94.731913 < Cell volume : (A**3) = 773.934232 774.655588 --- > Kinetic energy (eV) = 1.356235 1.356064 > Potential energy (eV) = -1541.053733 -1540.926009 > Total energy (eV) = -1539.697498 -1539.569945 > Temperature (K) = 299.779732 299.741968 > C/S temperature (K) = 0.965509 0.882799 > Pressure (GPa) = 0.008107 0.085514 > Cell parameter : a (A) = 9.214903 9.217574 > Cell parameter : b (A) = 9.216077 9.217105 > Cell parameter : c (A) = 9.212630 9.217804 > Cell angle : alpha (o) = 94.713085 94.730924 > Cell angle : beta (o) = 94.718495 94.736055 > Cell angle : gamma (o) = 94.739432 94.731833 > Cell volume : (A**3) = 773.943719 774.655667 3131,3143c3130,3142 < Kinetic energy (eV) = 1.356711 1.356058 < Potential energy (eV) = -1541.034483 -1540.926603 < Total energy (eV) = -1539.677772 -1539.570544 < Temperature (K) = 299.885013 299.740706 < C/S temperature (K) = 0.961234 0.882194 < Pressure (GPa) = 0.048368 0.084999 < Cell parameter : a (A) = 9.214963 9.217583 < Cell parameter : b (A) = 9.216073 9.217117 < Cell parameter : c (A) = 9.212528 9.217736 < Cell angle : alpha (o) = 94.714622 94.730816 < Cell angle : beta (o) = 94.716482 94.735885 < Cell angle : gamma (o) = 94.740269 94.731956 < Cell volume : (A**3) = 773.939442 774.651897 --- > Kinetic energy (eV) = 1.356848 1.356068 > Potential energy (eV) = -1541.035209 -1540.926572 > Total energy (eV) = -1539.678361 -1539.570503 > Temperature (K) = 299.915329 299.742861 > C/S temperature (K) = 0.974007 0.883269 > Pressure (GPa) = 0.050309 0.085332 > Cell parameter : a (A) = 9.214932 9.217560 > Cell parameter : b (A) = 9.216107 9.217100 > Cell parameter : c (A) = 9.212626 9.217778 > Cell angle : alpha (o) = 94.714411 94.730839 > Cell angle : beta (o) = 94.715997 94.735952 > Cell angle : gamma (o) = 94.739911 94.731875 > Cell volume : (A**3) = 773.949194 774.652025 3146,3158c3145,3157 < Kinetic energy (eV) = 1.357187 1.356064 < Potential energy (eV) = -1541.046800 -1540.927219 < Total energy (eV) = -1539.689613 -1539.571155 < Temperature (K) = 299.990242 299.741986 < C/S temperature (K) = 0.960602 0.882596 < Pressure (GPa) = 0.048201 0.084809 < Cell parameter : a (A) = 9.215017 9.217570 < Cell parameter : b (A) = 9.216234 9.217113 < Cell parameter : c (A) = 9.212457 9.217709 < Cell angle : alpha (o) = 94.718024 94.730751 < Cell angle : beta (o) = 94.714275 94.735774 < Cell angle : gamma (o) = 94.741346 94.732004 < Cell volume : (A**3) = 773.948804 774.648291 --- > Kinetic energy (eV) = 1.357278 1.356074 > Potential energy (eV) = -1541.048690 -1540.927198 > Total energy (eV) = -1539.691412 -1539.571124 > Temperature (K) = 300.010242 299.744233 > C/S temperature (K) = 0.971850 0.883723 > Pressure (GPa) = 0.050226 0.085151 > Cell parameter : a (A) = 9.214988 9.217547 > Cell parameter : b (A) = 9.216268 9.217096 > Cell parameter : c (A) = 9.212554 9.217751 > Cell angle : alpha (o) = 94.717753 94.730772 > Cell angle : beta (o) = 94.713733 94.735838 > Cell angle : gamma (o) = 94.740936 94.731921 > Cell volume : (A**3) = 773.958889 774.648471 3161,3173c3160,3172 < Kinetic energy (eV) = 1.357277 1.356070 < Potential energy (eV) = -1541.109129 -1540.928147 < Total energy (eV) = -1539.751851 -1539.572077 < Temperature (K) = 300.010163 299.743354 < C/S temperature (K) = 0.970926 0.883047 < Pressure (GPa) = 0.022541 0.084491 < Cell parameter : a (A) = 9.214986 9.217556 < Cell parameter : b (A) = 9.216367 9.217109 < Cell parameter : c (A) = 9.212446 9.217682 < Cell angle : alpha (o) = 94.720721 94.730700 < Cell angle : beta (o) = 94.713191 94.735659 < Cell angle : gamma (o) = 94.740633 94.732048 < Cell volume : (A**3) = 773.955288 774.644756 --- > Kinetic energy (eV) = 1.357225 1.356080 > Potential energy (eV) = -1541.109914 -1540.928130 > Total energy (eV) = -1539.752689 -1539.572050 > Temperature (K) = 299.998553 299.745530 > C/S temperature (K) = 0.966791 0.884147 > Pressure (GPa) = 0.025015 0.084843 > Cell parameter : a (A) = 9.214956 9.217534 > Cell parameter : b (A) = 9.216402 9.217092 > Cell parameter : c (A) = 9.212546 9.217724 > Cell angle : alpha (o) = 94.720418 94.730719 > Cell angle : beta (o) = 94.712646 94.735720 > Cell angle : gamma (o) = 94.740153 94.731963 > Cell volume : (A**3) = 773.965752 774.644987 3176,3188c3175,3187 < Kinetic energy (eV) = 1.357164 1.356076 < Potential energy (eV) = -1541.138138 -1540.929213 < Total energy (eV) = -1539.780974 -1539.573137 < Temperature (K) = 299.985138 299.744582 < C/S temperature (K) = 0.977797 0.883528 < Pressure (GPa) = 0.001802 0.084071 < Cell parameter : a (A) = 9.214923 9.217543 < Cell parameter : b (A) = 9.216330 9.217105 < Cell parameter : c (A) = 9.212543 9.217656 < Cell angle : alpha (o) = 94.720433 94.730648 < Cell angle : beta (o) = 94.714044 94.735549 < Cell angle : gamma (o) = 94.738370 94.732080 < Cell volume : (A**3) = 773.957179 774.641265 --- > Kinetic energy (eV) = 1.357164 1.356086 > Potential energy (eV) = -1541.137207 -1540.929191 > Total energy (eV) = -1539.780043 -1539.573106 > Temperature (K) = 299.985181 299.746747 > C/S temperature (K) = 0.979749 0.884632 > Pressure (GPa) = 0.004906 0.084437 > Cell parameter : a (A) = 9.214894 9.217520 > Cell parameter : b (A) = 9.216368 9.217088 > Cell parameter : c (A) = 9.212646 9.217699 > Cell angle : alpha (o) = 94.720142 94.730665 > Cell angle : beta (o) = 94.713542 94.735607 > Cell angle : gamma (o) = 94.737863 94.731993 > Cell volume : (A**3) = 773.968143 774.641552 3191,3203c3190,3202 < Kinetic energy (eV) = 1.356441 1.356078 < Potential energy (eV) = -1541.140199 -1540.930279 < Total energy (eV) = -1539.783758 -1539.574201 < Temperature (K) = 299.825250 299.744989 < C/S temperature (K) = 0.976830 0.883999 < Pressure (GPa) = 0.006293 0.083678 < Cell parameter : a (A) = 9.214955 9.217530 < Cell parameter : b (A) = 9.216243 9.217100 < Cell parameter : c (A) = 9.212602 9.217631 < Cell angle : alpha (o) = 94.718011 94.730584 < Cell angle : beta (o) = 94.716642 94.735454 < Cell angle : gamma (o) = 94.738210 94.732111 < Cell volume : (A**3) = 773.957442 774.637812 --- > Kinetic energy (eV) = 1.356473 1.356088 > Potential energy (eV) = -1541.138428 -1540.930248 > Total energy (eV) = -1539.781955 -1539.574160 > Temperature (K) = 299.832304 299.747179 > C/S temperature (K) = 0.980389 0.885116 > Pressure (GPa) = 0.008650 0.084054 > Cell parameter : a (A) = 9.214930 9.217507 > Cell parameter : b (A) = 9.216283 9.217084 > Cell parameter : c (A) = 9.212705 9.217673 > Cell angle : alpha (o) = 94.717740 94.730600 > Cell angle : beta (o) = 94.716169 94.735509 > Cell angle : gamma (o) = 94.737724 94.732022 > Cell volume : (A**3) = 773.968922 774.638154 3206,3218c3205,3217 < Kinetic energy (eV) = 1.356170 1.356078 < Potential energy (eV) = -1541.076184 -1540.931012 < Total energy (eV) = -1539.720014 -1539.574934 < Temperature (K) = 299.765415 299.745092 < C/S temperature (K) = 0.974462 0.884454 < Pressure (GPa) = 0.033682 0.083426 < Cell parameter : a (A) = 9.215041 9.217517 < Cell parameter : b (A) = 9.216230 9.217096 < Cell parameter : c (A) = 9.212591 9.217605 < Cell angle : alpha (o) = 94.715418 94.730508 < Cell angle : beta (o) = 94.718652 94.735369 < Cell angle : gamma (o) = 94.740391 94.732153 < Cell volume : (A**3) = 773.960629 774.634409 --- > Kinetic energy (eV) = 1.356070 1.356087 > Potential energy (eV) = -1541.075056 -1540.930976 > Total energy (eV) = -1539.718986 -1539.574888 > Temperature (K) = 299.743195 299.747159 > C/S temperature (K) = 0.960928 0.885497 > Pressure (GPa) = 0.033580 0.083800 > Cell parameter : a (A) = 9.215021 9.217495 > Cell parameter : b (A) = 9.216270 9.217080 > Cell parameter : c (A) = 9.212692 9.217648 > Cell angle : alpha (o) = 94.715144 94.730523 > Cell angle : beta (o) = 94.718163 94.735422 > Cell angle : gamma (o) = 94.739928 94.732062 > Cell volume : (A**3) = 773.972309 774.634808 3221,3233c3220,3232 < Kinetic energy (eV) = 1.356586 1.356081 < Potential energy (eV) = -1541.019567 -1540.931455 < Total energy (eV) = -1539.662981 -1539.575374 < Temperature (K) = 299.857437 299.745653 < C/S temperature (K) = 0.978044 0.884922 < Pressure (GPa) = 0.061100 0.083314 < Cell parameter : a (A) = 9.215088 9.217505 < Cell parameter : b (A) = 9.216265 9.217092 < Cell parameter : c (A) = 9.212601 9.217580 < Cell angle : alpha (o) = 94.713683 94.730423 < Cell angle : beta (o) = 94.717849 94.735282 < Cell angle : gamma (o) = 94.741997 94.732202 < Cell volume : (A**3) = 773.969495 774.631084 --- > Kinetic energy (eV) = 1.356474 1.356089 > Potential energy (eV) = -1541.019015 -1540.931416 > Total energy (eV) = -1539.662540 -1539.575327 > Temperature (K) = 299.832679 299.747586 > C/S temperature (K) = 0.965799 0.885898 > Pressure (GPa) = 0.058711 0.083674 > Cell parameter : a (A) = 9.215072 9.217483 > Cell parameter : b (A) = 9.216299 9.217076 > Cell parameter : c (A) = 9.212700 9.217624 > Cell angle : alpha (o) = 94.713395 94.730437 > Cell angle : beta (o) = 94.717319 94.735331 > Cell angle : gamma (o) = 94.741535 94.732109 > Cell volume : (A**3) = 773.980914 774.631539 3239,3251c3238,3250 < Kinetic energy (eV) = 1.369845 1.369845 < Potential energy (eV) = -1541.055550 -1541.055550 < Total energy (eV) = -1539.685705 -1539.685705 < Temperature (K) = 302.788044 302.788044 < C/S temperature (K) = 0.960898 0.960898 < Pressure (GPa) = 0.015445 0.015445 < Cell parameter : a (A) = 9.216105 9.216105 < Cell parameter : b (A) = 9.217696 9.217696 < Cell parameter : c (A) = 9.212209 9.212209 < Cell angle : alpha (o) = 94.710123 94.710123 < Cell angle : beta (o) = 94.652009 94.652009 < Cell angle : gamma (o) = 94.764137 94.764137 < Cell volume : (A**3) = 774.199491 774.199491 --- > Kinetic energy (eV) = 1.370070 1.370070 > Potential energy (eV) = -1541.054188 -1541.054188 > Total energy (eV) = -1539.684117 -1539.684117 > Temperature (K) = 302.837921 302.837921 > C/S temperature (K) = 0.970089 0.970089 > Pressure (GPa) = 0.014879 0.014879 > Cell parameter : a (A) = 9.216134 9.216134 > Cell parameter : b (A) = 9.217562 9.217562 > Cell parameter : c (A) = 9.212290 9.212290 > Cell angle : alpha (o) = 94.709626 94.709626 > Cell angle : beta (o) = 94.650421 94.650421 > Cell angle : gamma (o) = 94.763527 94.763527 > Cell volume : (A**3) = 774.200701 774.200701 3254,3266c3253,3265 < Kinetic energy (eV) = 1.373090 1.371467 < Potential energy (eV) = -1541.123366 -1541.089458 < Total energy (eV) = -1539.750276 -1539.717991 < Temperature (K) = 303.505261 303.146652 < C/S temperature (K) = 0.966208 0.963553 < Pressure (GPa) = -0.072878 -0.028720 < Cell parameter : a (A) = 9.219017 9.217561 < Cell parameter : b (A) = 9.222808 9.220252 < Cell parameter : c (A) = 9.207522 9.209865 < Cell angle : alpha (o) = 94.789284 94.749704 < Cell angle : beta (o) = 94.451654 94.551832 < Cell angle : gamma (o) = 94.842724 94.803430 < Cell volume : (A**3) = 774.522230 774.360861 --- > Kinetic energy (eV) = 1.373239 1.371655 > Potential energy (eV) = -1541.120646 -1541.087417 > Total energy (eV) = -1539.747407 -1539.715762 > Temperature (K) = 303.538394 303.188158 > C/S temperature (K) = 0.968376 0.969233 > Pressure (GPa) = -0.069536 -0.027331 > Cell parameter : a (A) = 9.219077 9.217606 > Cell parameter : b (A) = 9.222377 9.219970 > Cell parameter : c (A) = 9.207642 9.209966 > Cell angle : alpha (o) = 94.788515 94.749070 > Cell angle : beta (o) = 94.447524 94.548972 > Cell angle : gamma (o) = 94.841329 94.802428 > Cell volume : (A**3) = 774.508745 774.354723 3269,3281c3268,3280 < Kinetic energy (eV) = 1.355105 1.366013 < Potential energy (eV) = -1541.104586 -1541.094501 < Total energy (eV) = -1539.749481 -1539.728488 < Temperature (K) = 299.529935 301.941080 < C/S temperature (K) = 0.979877 0.968994 < Pressure (GPa) = -0.053520 -0.036993 < Cell parameter : a (A) = 9.219170 9.218097 < Cell parameter : b (A) = 9.228981 9.223162 < Cell parameter : c (A) = 9.199578 9.206436 < Cell angle : alpha (o) = 95.040597 94.846668 < Cell angle : beta (o) = 94.196711 94.433458 < Cell angle : gamma (o) = 94.922243 94.843035 < Cell volume : (A**3) = 774.256412 774.326044 --- > Kinetic energy (eV) = 1.355076 1.366129 > Potential energy (eV) = -1541.102242 -1541.092359 > Total energy (eV) = -1539.747166 -1539.726230 > Temperature (K) = 299.523556 301.966624 > C/S temperature (K) = 0.962713 0.967059 > Pressure (GPa) = -0.051149 -0.035277 > Cell parameter : a (A) = 9.219099 9.218103 > Cell parameter : b (A) = 9.228576 9.222839 > Cell parameter : c (A) = 9.199886 9.206606 > Cell angle : alpha (o) = 95.040632 94.846257 > Cell angle : beta (o) = 94.191135 94.429693 > Cell angle : gamma (o) = 94.918727 94.841194 > Cell volume : (A**3) = 774.253096 774.320847 3284,3296c3283,3295 < Kinetic energy (eV) = 1.356464 1.363626 < Potential energy (eV) = -1540.941695 -1541.056299 < Total energy (eV) = -1539.585231 -1539.692673 < Temperature (K) = 299.830359 301.413400 < C/S temperature (K) = 0.963885 0.967717 < Pressure (GPa) = 0.066157 -0.011230 < Cell parameter : a (A) = 9.211820 9.216528 < Cell parameter : b (A) = 9.228468 9.224488 < Cell parameter : c (A) = 9.200936 9.205061 < Cell angle : alpha (o) = 95.389403 94.982352 < Cell angle : beta (o) = 93.989093 94.322367 < Cell angle : gamma (o) = 94.830484 94.839897 < Cell volume : (A**3) = 773.587055 774.141297 --- > Kinetic energy (eV) = 1.356256 1.363660 > Potential energy (eV) = -1540.940972 -1541.054512 > Total energy (eV) = -1539.584717 -1539.690852 > Temperature (K) = 299.784322 301.421048 > C/S temperature (K) = 0.961471 0.965662 > Pressure (GPa) = 0.064589 -0.010332 > Cell parameter : a (A) = 9.211450 9.216440 > Cell parameter : b (A) = 9.228599 9.224279 > Cell parameter : c (A) = 9.201393 9.205303 > Cell angle : alpha (o) = 95.392687 94.982865 > Cell angle : beta (o) = 93.985489 94.318642 > Cell angle : gamma (o) = 94.824385 94.836992 > Cell volume : (A**3) = 773.612279 774.143705 3299,3311c3298,3310 < Kinetic energy (eV) = 1.353982 1.361697 < Potential energy (eV) = -1540.940797 -1541.033199 < Total energy (eV) = -1539.586815 -1539.671502 < Temperature (K) = 299.281733 300.987066 < C/S temperature (K) = 0.973327 0.968839 < Pressure (GPa) = 0.068944 0.004803 < Cell parameter : a (A) = 9.203295 9.213882 < Cell parameter : b (A) = 9.218491 9.223289 < Cell parameter : c (A) = 9.217020 9.207453 < Cell angle : alpha (o) = 95.658043 95.117490 < Cell angle : beta (o) = 93.914219 94.240737 < Cell angle : gamma (o) = 94.553661 94.782650 < Cell volume : (A**3) = 773.425073 773.998052 --- > Kinetic energy (eV) = 1.354064 1.361741 > Potential energy (eV) = -1540.940354 -1541.031681 > Total energy (eV) = -1539.586290 -1539.669939 > Temperature (K) = 299.299928 300.996824 > C/S temperature (K) = 0.963399 0.965210 > Pressure (GPa) = 0.065214 0.004776 > Cell parameter : a (A) = 9.202666 9.213685 > Cell parameter : b (A) = 9.219458 9.223315 > Cell parameter : c (A) = 9.217227 9.207688 > Cell angle : alpha (o) = 95.666240 95.119540 > Cell angle : beta (o) = 93.914448 94.237803 > Cell angle : gamma (o) = 94.546986 94.778991 > Cell volume : (A**3) = 773.466614 774.008287 3314,3326c3313,3325 < Kinetic energy (eV) = 1.354772 1.360543 < Potential energy (eV) = -1541.132507 -1541.049750 < Total energy (eV) = -1539.777735 -1539.689207 < Temperature (K) = 299.456482 300.731969 < C/S temperature (K) = 0.946099 0.965049 < Pressure (GPa) = -0.074197 -0.008365 < Cell parameter : a (A) = 9.204647 9.212342 < Cell parameter : b (A) = 9.206232 9.220446 < Cell parameter : c (A) = 9.231675 9.211490 < Cell angle : alpha (o) = 95.736826 95.220713 < Cell angle : beta (o) = 93.986396 94.198347 < Cell angle : gamma (o) = 94.365556 94.713134 < Cell volume : (A**3) = 773.767835 773.959683 --- > Kinetic energy (eV) = 1.354645 1.360558 > Potential energy (eV) = -1541.135933 -1541.049056 > Total energy (eV) = -1539.781288 -1539.688498 > Temperature (K) = 299.428302 300.735404 > C/S temperature (K) = 0.960009 0.964343 > Pressure (GPa) = -0.077200 -0.008889 > Cell parameter : a (A) = 9.203961 9.212064 > Cell parameter : b (A) = 9.207850 9.220737 > Cell parameter : c (A) = 9.231206 9.211607 > Cell angle : alpha (o) = 95.748520 95.224370 > Cell angle : beta (o) = 93.988291 94.196218 > Cell angle : gamma (o) = 94.360062 94.709169 > Cell volume : (A**3) = 773.794193 773.972605 3329,3341c3328,3340 < Kinetic energy (eV) = 1.365126 1.361198 < Potential energy (eV) = -1541.173655 -1541.067451 < Total energy (eV) = -1539.808529 -1539.706253 < Temperature (K) = 301.745058 300.876696 < C/S temperature (K) = 0.935571 0.960838 < Pressure (GPa) = -0.093229 -0.020491 < Cell parameter : a (A) = 9.214947 9.212715 < Cell parameter : b (A) = 9.197442 9.217160 < Cell parameter : c (A) = 9.228222 9.213880 < Cell angle : alpha (o) = 95.625713 95.278570 < Cell angle : beta (o) = 94.099332 94.184202 < Cell angle : gamma (o) = 94.453406 94.676030 < Cell volume : (A**3) = 773.541202 773.899900 --- > Kinetic energy (eV) = 1.365120 1.361210 > Potential energy (eV) = -1541.177644 -1541.067426 > Total energy (eV) = -1539.812524 -1539.706216 > Temperature (K) = 301.743766 300.879456 > C/S temperature (K) = 0.946635 0.961813 > Pressure (GPa) = -0.091392 -0.020677 > Cell parameter : a (A) = 9.214355 9.212392 > Cell parameter : b (A) = 9.199072 9.217642 > Cell parameter : c (A) = 9.227132 9.213825 > Cell angle : alpha (o) = 95.637532 95.283393 > Cell angle : beta (o) = 94.099154 94.182352 > Cell angle : gamma (o) = 94.447186 94.671743 > Cell volume : (A**3) = 773.527779 773.909058 3344,3356c3343,3355 < Kinetic energy (eV) = 1.366495 1.361860 < Potential energy (eV) = -1541.005511 -1541.059708 < Total energy (eV) = -1539.639016 -1539.697849 < Temperature (K) = 302.047715 301.023073 < C/S temperature (K) = 0.955957 0.960228 < Pressure (GPa) = 0.078561 -0.008131 < Cell parameter : a (A) = 9.224746 9.214218 < Cell parameter : b (A) = 9.193146 9.214158 < Cell parameter : c (A) = 9.211597 9.213595 < Cell angle : alpha (o) = 95.406965 95.294619 < Cell angle : beta (o) = 94.122595 94.176501 < Cell angle : gamma (o) = 94.682497 94.676838 < Cell volume : (A**3) = 772.615577 773.739359 --- > Kinetic energy (eV) = 1.366817 1.361911 > Potential energy (eV) = -1541.004741 -1541.059590 > Total energy (eV) = -1539.637924 -1539.697679 > Temperature (K) = 302.118788 301.034372 > C/S temperature (K) = 0.976471 0.963645 > Pressure (GPa) = 0.083888 -0.007629 > Cell parameter : a (A) = 9.224342 9.213885 > Cell parameter : b (A) = 9.194171 9.214708 > Cell parameter : c (A) = 9.210484 9.213408 > Cell angle : alpha (o) = 95.417068 95.300103 > Cell angle : beta (o) = 94.118829 94.174411 > Cell angle : gamma (o) = 94.672235 94.671805 > Cell volume : (A**3) = 772.577106 773.742564 3359,3371c3358,3370 < Kinetic energy (eV) = 1.353938 1.360980 < Potential energy (eV) = -1540.789774 -1541.029716 < Total energy (eV) = -1539.435835 -1539.668736 < Temperature (K) = 299.272095 300.828520 < C/S temperature (K) = 0.940735 0.958062 < Pressure (GPa) = 0.187017 0.013550 < Cell parameter : a (A) = 9.229298 9.215894 < Cell parameter : b (A) = 9.197808 9.212341 < Cell parameter : c (A) = 9.197907 9.211852 < Cell angle : alpha (o) = 95.242309 95.288807 < Cell angle : beta (o) = 94.037064 94.161008 < Cell angle : gamma (o) = 94.859946 94.697184 < Cell volume : (A**3) = 772.336374 773.583472 --- > Kinetic energy (eV) = 1.353965 1.361028 > Potential energy (eV) = -1540.788164 -1541.029432 > Total energy (eV) = -1539.434200 -1539.668404 > Temperature (K) = 299.277945 300.839214 > C/S temperature (K) = 0.964091 0.963695 > Pressure (GPa) = 0.187128 0.014008 > Cell parameter : a (A) = 9.229124 9.215579 > Cell parameter : b (A) = 9.198060 9.212858 > Cell parameter : c (A) = 9.197409 9.211630 > Cell angle : alpha (o) = 95.251917 95.294749 > Cell angle : beta (o) = 94.031564 94.158539 > Cell angle : gamma (o) = 94.845079 94.691058 > Cell volume : (A**3) = 772.312711 773.583691 3374,3386c3373,3385 < Kinetic energy (eV) = 1.366810 1.361563 < Potential energy (eV) = -1540.701885 -1540.996933 < Total energy (eV) = -1539.335074 -1539.635370 < Temperature (K) = 302.117317 300.957400 < C/S temperature (K) = 0.919939 0.954249 < Pressure (GPa) = 0.032535 0.015429 < Cell parameter : a (A) = 9.224792 9.216784 < Cell parameter : b (A) = 9.216485 9.212756 < Cell parameter : c (A) = 9.197807 9.210447 < Cell angle : alpha (o) = 95.259276 95.285854 < Cell angle : beta (o) = 93.926662 94.137574 < Cell angle : gamma (o) = 94.925922 94.720058 < Cell volume : (A**3) = 773.529881 773.578113 --- > Kinetic energy (eV) = 1.366503 1.361576 > Potential energy (eV) = -1540.705884 -1540.997077 > Total energy (eV) = -1539.339380 -1539.635501 > Temperature (K) = 302.049490 300.960241 > C/S temperature (K) = 0.937517 0.961077 > Pressure (GPa) = 0.025971 0.015185 > Cell parameter : a (A) = 9.224674 9.216488 > Cell parameter : b (A) = 9.216082 9.213181 > Cell parameter : c (A) = 9.198078 9.210275 > Cell angle : alpha (o) = 95.270803 95.292354 > Cell angle : beta (o) = 93.923234 94.135009 > Cell angle : gamma (o) = 94.908438 94.712796 > Cell volume : (A**3) = 773.519228 773.577245 3389,3401c3388,3400 < Kinetic energy (eV) = 1.356660 1.361117 < Potential energy (eV) = -1540.864806 -1540.984921 < Total energy (eV) = -1539.508146 -1539.623804 < Temperature (K) = 299.873735 300.858885 < C/S temperature (K) = 0.950067 0.953869 < Pressure (GPa) = -0.224341 -0.006393 < Cell parameter : a (A) = 9.202522 9.215487 < Cell parameter : b (A) = 9.241496 9.215369 < Cell parameter : c (A) = 9.212444 9.210629 < Cell angle : alpha (o) = 95.394222 95.295706 < Cell angle : beta (o) = 93.898059 94.115799 < Cell angle : gamma (o) = 94.842107 94.731153 < Cell volume : (A**3) = 774.940279 773.701946 --- > Kinetic energy (eV) = 1.356682 1.361131 > Potential energy (eV) = -1540.870880 -1540.985604 > Total energy (eV) = -1539.514198 -1539.624474 > Temperature (K) = 299.878526 300.861904 > C/S temperature (K) = 0.964213 0.961362 > Pressure (GPa) = -0.224068 -0.006590 > Cell parameter : a (A) = 9.202170 9.215186 > Cell parameter : b (A) = 9.240621 9.215675 > Cell parameter : c (A) = 9.213106 9.210532 > Cell angle : alpha (o) = 95.408261 95.302891 > Cell angle : beta (o) = 93.899627 94.113610 > Cell angle : gamma (o) = 94.824283 94.722931 > Cell volume : (A**3) = 774.894291 773.696977 3404,3416c3403,3415 < Kinetic energy (eV) = 1.366814 1.361592 < Potential energy (eV) = -1541.046974 -1540.990092 < Total energy (eV) = -1539.680160 -1539.628500 < Temperature (K) = 302.118208 300.963828 < C/S temperature (K) = 0.966025 0.954882 < Pressure (GPa) = -0.229337 -0.024975 < Cell parameter : a (A) = 9.164094 9.211204 < Cell parameter : b (A) = 9.256836 9.218824 < Cell parameter : c (A) = 9.230166 9.212257 < Cell angle : alpha (o) = 95.444165 95.308077 < Cell angle : beta (o) = 94.046172 94.109997 < Cell angle : gamma (o) = 94.612852 94.721294 < Cell volume : (A**3) = 774.527031 773.770703 --- > Kinetic energy (eV) = 1.367206 1.361637 > Potential energy (eV) = -1541.048353 -1540.990834 > Total energy (eV) = -1539.681147 -1539.629197 > Temperature (K) = 302.204820 300.973813 > C/S temperature (K) = 0.962151 0.961428 > Pressure (GPa) = -0.217995 -0.024210 > Cell parameter : a (A) = 9.163541 9.210883 > Cell parameter : b (A) = 9.255963 9.219033 > Cell parameter : c (A) = 9.230794 9.212221 > Cell angle : alpha (o) = 95.457943 95.315812 > Cell angle : beta (o) = 94.052361 94.108506 > Cell angle : gamma (o) = 94.596762 94.712417 > Cell volume : (A**3) = 774.453395 773.760011 3419,3431c3418,3430 < Kinetic energy (eV) = 1.358867 1.361382 < Potential energy (eV) = -1541.247456 -1541.009889 < Total energy (eV) = -1539.888589 -1539.648507 < Temperature (K) = 300.361564 300.917500 < C/S temperature (K) = 0.946859 0.954265 < Pressure (GPa) = 0.065574 -0.018077 < Cell parameter : a (A) = 9.133422 9.205221 < Cell parameter : b (A) = 9.257400 9.221792 < Cell parameter : c (A) = 9.232639 9.213825 < Cell angle : alpha (o) = 95.262943 95.304605 < Cell angle : beta (o) = 94.396302 94.132021 < Cell angle : gamma (o) = 94.418959 94.698038 < Cell volume : (A**3) = 772.273285 773.655517 --- > Kinetic energy (eV) = 1.359185 1.361448 > Potential energy (eV) = -1541.246657 -1541.010512 > Total energy (eV) = -1539.887472 -1539.649064 > Temperature (K) = 300.431742 300.932115 > C/S temperature (K) = 0.933417 0.959273 > Pressure (GPa) = 0.069786 -0.017043 > Cell parameter : a (A) = 9.132956 9.204888 > Cell parameter : b (A) = 9.257258 9.221973 > Cell parameter : c (A) = 9.233172 9.213832 > Cell angle : alpha (o) = 95.271417 95.312397 > Cell angle : beta (o) = 94.404496 94.131275 > Cell angle : gamma (o) = 94.405643 94.688819 > Cell volume : (A**3) = 772.261205 773.644719 3434,3446c3433,3445 < Kinetic energy (eV) = 1.352897 1.360776 < Potential energy (eV) = -1541.202546 -1541.023650 < Total energy (eV) = -1539.849648 -1539.662874 < Temperature (K) = 299.041958 300.783533 < C/S temperature (K) = 0.931314 0.952626 < Pressure (GPa) = 0.350501 0.008213 < Cell parameter : a (A) = 9.139345 9.200516 < Cell parameter : b (A) = 9.247183 9.223605 < Cell parameter : c (A) = 9.216889 9.214044 < Cell angle : alpha (o) = 94.830339 95.270729 < Cell angle : beta (o) = 94.857227 94.183821 < Cell angle : gamma (o) = 94.437295 94.679413 < Cell volume : (A**3) = 770.588861 773.436470 --- > Kinetic energy (eV) = 1.352876 1.360836 > Potential energy (eV) = -1541.206511 -1541.024512 > Total energy (eV) = -1539.853635 -1539.663676 > Temperature (K) = 299.037297 300.796771 > C/S temperature (K) = 0.924291 0.956774 > Pressure (GPa) = 0.337068 0.008218 > Cell parameter : a (A) = 9.138852 9.200171 > Cell parameter : b (A) = 9.248082 9.223838 > Cell parameter : c (A) = 9.217396 9.214087 > Cell angle : alpha (o) = 94.829995 95.277940 > Cell angle : beta (o) = 94.865826 94.183743 > Cell angle : gamma (o) = 94.425904 94.670039 > Cell volume : (A**3) = 770.667579 773.432066 3449,3461c3448,3460 < Kinetic energy (eV) = 1.384329 1.362346 < Potential energy (eV) = -1540.664424 -1540.999702 < Total energy (eV) = -1539.280095 -1539.637356 < Temperature (K) = 305.989618 301.130605 < C/S temperature (K) = 0.872928 0.947313 < Pressure (GPa) = 0.289315 0.026941 < Cell parameter : a (A) = 9.191518 9.199916 < Cell parameter : b (A) = 9.225072 9.223703 < Cell parameter : c (A) = 9.201707 9.213221 < Cell angle : alpha (o) = 94.217112 95.200488 < Cell angle : beta (o) = 95.308108 94.258774 < Cell angle : gamma (o) = 94.622437 94.675615 < Cell volume : (A**3) = 771.779345 773.325995 --- > Kinetic energy (eV) = 1.383225 1.362329 > Potential energy (eV) = -1540.678527 -1541.001446 > Total energy (eV) = -1539.295301 -1539.639118 > Temperature (K) = 305.745665 301.126698 > C/S temperature (K) = 0.860621 0.950364 > Pressure (GPa) = 0.275925 0.026053 > Cell parameter : a (A) = 9.190385 9.199519 > Cell parameter : b (A) = 9.226666 9.224026 > Cell parameter : c (A) = 9.201904 9.213275 > Cell angle : alpha (o) = 94.209118 95.206685 > Cell angle : beta (o) = 95.317617 94.259334 > Cell angle : gamma (o) = 94.612866 94.666228 > Cell volume : (A**3) = 771.841621 773.326036 3464,3476c3463,3475 < Kinetic energy (eV) = 1.381129 1.363520 < Potential energy (eV) = -1540.104289 -1540.943739 < Total energy (eV) = -1538.723160 -1539.580218 < Temperature (K) = 305.282327 301.390088 < C/S temperature (K) = 0.823657 0.939584 < Pressure (GPa) = -0.239262 0.010192 < Cell parameter : a (A) = 9.272511 9.204453 < Cell parameter : b (A) = 9.185492 9.221315 < Cell parameter : c (A) = 9.203427 9.212609 < Cell angle : alpha (o) = 93.570321 95.098603 < Cell angle : beta (o) = 95.740165 94.351361 < Cell angle : gamma (o) = 94.832138 94.685398 < Cell volume : (A**3) = 775.198362 773.443018 --- > Kinetic energy (eV) = 1.381232 1.363510 > Potential energy (eV) = -1540.124471 -1540.946636 > Total energy (eV) = -1538.743239 -1539.583125 > Temperature (K) = 305.305036 301.387844 > C/S temperature (K) = 0.820851 0.942270 > Pressure (GPa) = -0.230369 0.009923 > Cell parameter : a (A) = 9.270463 9.203953 > Cell parameter : b (A) = 9.187410 9.221738 > Cell parameter : c (A) = 9.202845 9.212623 > Cell angle : alpha (o) = 93.558290 95.103660 > Cell angle : beta (o) = 95.751002 94.352564 > Cell angle : gamma (o) = 94.827183 94.676287 > Cell volume : (A**3) = 775.142163 773.439544 3479,3491c3478,3490 < Kinetic energy (eV) = 1.360479 1.363341 < Potential energy (eV) = -1539.870845 -1540.880627 < Total energy (eV) = -1538.510366 -1539.517286 < Temperature (K) = 300.717823 301.350543 < C/S temperature (K) = 0.814569 0.932230 < Pressure (GPa) = -0.658073 -0.029134 < Cell parameter : a (A) = 9.342800 9.212591 < Cell parameter : b (A) = 9.125319 9.215668 < Cell parameter : c (A) = 9.215536 9.212781 < Cell angle : alpha (o) = 93.038147 94.977399 < Cell angle : beta (o) = 96.240927 94.462511 < Cell angle : gamma (o) = 94.973534 94.702347 < Cell volume : (A**3) = 776.535706 773.624941 --- > Kinetic energy (eV) = 1.360734 1.363347 > Potential energy (eV) = -1539.896507 -1540.884863 > Total energy (eV) = -1538.535773 -1539.521516 > Temperature (K) = 300.774320 301.351754 > C/S temperature (K) = 0.817983 0.934959 > Pressure (GPa) = -0.639096 -0.028270 > Cell parameter : a (A) = 9.340528 9.211987 > Cell parameter : b (A) = 9.127637 9.216203 > Cell parameter : c (A) = 9.214282 9.212720 > Cell angle : alpha (o) = 93.023447 94.981295 > Cell angle : beta (o) = 96.252023 94.464296 > Cell angle : gamma (o) = 94.975219 94.693871 > Cell volume : (A**3) = 776.431665 773.615551 3494,3506c3493,3505 < Kinetic energy (eV) = 1.346259 1.362392 < Potential energy (eV) = -1539.901093 -1540.826209 < Total energy (eV) = -1538.554834 -1539.463816 < Temperature (K) = 297.574699 301.140774 < C/S temperature (K) = 0.817313 0.925846 < Pressure (GPa) = -0.270167 -0.042666 < Cell parameter : a (A) = 9.367540 9.221199 < Cell parameter : b (A) = 9.053179 9.206641 < Cell parameter : c (A) = 9.225109 9.213466 < Cell angle : alpha (o) = 92.651175 94.848165 < Cell angle : beta (o) = 96.847080 94.594987 < Cell angle : gamma (o) = 94.982847 94.717930 < Cell volume : (A**3) = 772.560834 773.565824 --- > Kinetic energy (eV) = 1.346331 1.362402 > Potential energy (eV) = -1539.923539 -1540.831456 > Total energy (eV) = -1538.577207 -1539.469055 > Temperature (K) = 297.590691 301.142806 > C/S temperature (K) = 0.819589 0.928549 > Pressure (GPa) = -0.266994 -0.041667 > Cell parameter : a (A) = 9.366089 9.220548 > Cell parameter : b (A) = 9.055987 9.207302 > Cell parameter : c (A) = 9.223815 9.213337 > Cell angle : alpha (o) = 92.632719 94.850818 > Cell angle : beta (o) = 96.857437 94.597249 > Cell angle : gamma (o) = 94.988609 94.710246 > Cell volume : (A**3) = 772.561988 773.557020 3509,3521c3508,3520 < Kinetic energy (eV) = 1.350865 1.361786 < Potential energy (eV) = -1540.082351 -1540.787058 < Total energy (eV) = -1538.731486 -1539.425273 < Temperature (K) = 298.592753 301.006668 < C/S temperature (K) = 0.813011 0.919907 < Pressure (GPa) = 0.543490 -0.012134 < Cell parameter : a (A) = 9.348766 9.227913 < Cell parameter : b (A) = 9.000160 9.195773 < Cell parameter : c (A) = 9.233544 9.214523 < Cell angle : alpha (o) = 92.306520 94.714394 < Cell angle : beta (o) = 97.464129 94.745995 < Cell angle : gamma (o) = 94.863207 94.725576 < Cell volume : (A**3) = 766.523759 773.195189 --- > Kinetic energy (eV) = 1.350945 1.361799 > Potential energy (eV) = -1540.090928 -1540.792481 > Total energy (eV) = -1538.739984 -1539.430683 > Temperature (K) = 298.610365 301.009520 > C/S temperature (K) = 0.813151 0.922476 > Pressure (GPa) = 0.526660 -0.012059 > Cell parameter : a (A) = 9.348549 9.227285 > Cell parameter : b (A) = 9.002945 9.196546 > Cell parameter : c (A) = 9.232603 9.214351 > Cell angle : alpha (o) = 92.284219 94.715734 > Cell angle : beta (o) = 97.474968 94.748708 > Cell angle : gamma (o) = 94.868251 94.718562 > Cell volume : (A**3) = 766.654725 773.193741 3524,3536c3523,3535 < Kinetic energy (eV) = 1.367849 1.362089 < Potential energy (eV) = -1540.417631 -1540.768587 < Total energy (eV) = -1539.049782 -1539.406498 < Temperature (K) = 302.346952 301.073682 < C/S temperature (K) = 0.813973 0.914611 < Pressure (GPa) = 0.669428 0.021917 < Cell parameter : a (A) = 9.315694 9.232302 < Cell parameter : b (A) = 9.004071 9.186188 < Cell parameter : c (A) = 9.246368 9.216115 < Cell angle : alpha (o) = 91.896463 94.573497 < Cell angle : beta (o) = 97.920848 94.904738 < Cell angle : gamma (o) = 94.737537 94.726174 < Cell volume : (A**3) = 764.776250 772.774242 --- > Kinetic energy (eV) = 1.367762 1.362097 > Potential energy (eV) = -1540.415512 -1540.773633 > Total energy (eV) = -1539.047750 -1539.411536 > Temperature (K) = 302.327666 301.075427 > C/S temperature (K) = 0.816116 0.917158 > Pressure (GPa) = 0.652269 0.021131 > Cell parameter : a (A) = 9.316330 9.231737 > Cell parameter : b (A) = 9.005842 9.187011 > Cell parameter : c (A) = 9.245648 9.215916 > Cell angle : alpha (o) = 91.872723 94.573584 > Cell angle : beta (o) = 97.935696 94.908057 > Cell angle : gamma (o) = 94.738941 94.719581 > Cell volume : (A**3) = 764.903550 772.779232 3539,3551c3538,3550 < Kinetic energy (eV) = 1.355537 1.361777 < Potential energy (eV) = -1540.821680 -1540.771115 < Total energy (eV) = -1539.466143 -1539.409338 < Temperature (K) = 299.625413 301.004717 < C/S temperature (K) = 0.837358 0.910932 < Pressure (GPa) = -0.132622 0.014466 < Cell parameter : a (A) = 9.282272 9.234682 < Cell parameter : b (A) = 9.071152 9.180710 < Cell parameter : c (A) = 9.253500 9.217895 < Cell angle : alpha (o) = 91.461265 94.425296 < Cell angle : beta (o) = 98.102708 95.057022 < Cell angle : gamma (o) = 94.737967 94.726736 < Cell volume : (A**3) = 768.193887 772.556130 --- > Kinetic energy (eV) = 1.355250 1.361771 > Potential energy (eV) = -1540.824349 -1540.776048 > Total energy (eV) = -1539.469099 -1539.414277 > Temperature (K) = 299.562071 301.003362 > C/S temperature (K) = 0.846046 0.913771 > Pressure (GPa) = -0.130865 0.013808 > Cell parameter : a (A) = 9.283213 9.234188 > Cell parameter : b (A) = 9.071162 9.181494 > Cell parameter : c (A) = 9.252747 9.217669 > Cell angle : alpha (o) = 91.438991 94.424317 > Cell angle : beta (o) = 98.124780 95.061234 > Cell angle : gamma (o) = 94.735661 94.720347 > Cell volume : (A**3) = 768.181045 772.560270 3554,3566c3553,3565 < Kinetic energy (eV) = 1.351180 1.361295 < Potential energy (eV) = -1540.825547 -1540.773589 < Total energy (eV) = -1539.474367 -1539.412294 < Temperature (K) = 298.662405 300.898248 < C/S temperature (K) = 0.870672 0.909102 < Pressure (GPa) = -0.685098 -0.017377 < Cell parameter : a (A) = 9.232763 9.234595 < Cell parameter : b (A) = 9.165629 9.180025 < Cell parameter : c (A) = 9.235040 9.218675 < Cell angle : alpha (o) = 91.198123 94.278606 < Cell angle : beta (o) = 98.027751 95.192055 < Cell angle : gamma (o) = 94.857083 94.732661 < Cell volume : (A**3) = 770.644966 772.469259 --- > Kinetic energy (eV) = 1.350792 1.361272 > Potential energy (eV) = -1540.844230 -1540.779147 > Total energy (eV) = -1539.493438 -1539.417875 > Temperature (K) = 298.576661 300.893058 > C/S temperature (K) = 0.874205 0.911973 > Pressure (GPa) = -0.668241 -0.017234 > Cell parameter : a (A) = 9.233903 9.234175 > Cell parameter : b (A) = 9.164003 9.180699 > Cell parameter : c (A) = 9.234324 9.218427 > Cell angle : alpha (o) = 91.178027 94.276759 > Cell angle : beta (o) = 98.057007 95.197406 > Cell angle : gamma (o) = 94.852340 94.726346 > Cell volume : (A**3) = 770.501751 772.466701 3569,3581c3568,3580 < Kinetic energy (eV) = 1.356800 1.361100 < Potential energy (eV) = -1540.283845 -1540.752296 < Total energy (eV) = -1538.927045 -1539.391196 < Temperature (K) = 299.904652 300.855048 < C/S temperature (K) = 0.824068 0.905405 < Pressure (GPa) = -0.207930 -0.025723 < Cell parameter : a (A) = 9.157736 9.231253 < Cell parameter : b (A) = 9.246688 9.182923 < Cell parameter : c (A) = 9.191904 9.217511 < Cell angle : alpha (o) = 91.316322 94.149811 < Cell angle : beta (o) = 97.787308 95.304892 < Cell angle : gamma (o) = 94.972654 94.743095 < Cell volume : (A**3) = 767.802691 772.266365 --- > Kinetic energy (eV) = 1.356620 1.361069 > Potential energy (eV) = -1540.311518 -1540.758815 > Total energy (eV) = -1538.954897 -1539.397746 > Temperature (K) = 299.864887 300.848355 > C/S temperature (K) = 0.820313 0.907988 > Pressure (GPa) = -0.196251 -0.025079 > Cell parameter : a (A) = 9.159311 9.230920 > Cell parameter : b (A) = 9.244358 9.183467 > Cell parameter : c (A) = 9.191503 9.217256 > Cell angle : alpha (o) = 91.296419 94.147179 > Cell angle : beta (o) = 97.819899 95.311427 > Cell angle : gamma (o) = 94.966589 94.736792 > Cell volume : (A**3) = 767.663393 772.257862 3584,3596c3583,3595 < Kinetic energy (eV) = 1.362746 1.361168 < Potential energy (eV) = -1539.533174 -1540.701499 < Total energy (eV) = -1538.170428 -1539.340331 < Temperature (K) = 301.218935 300.870210 < C/S temperature (K) = 0.714074 0.897433 < Pressure (GPa) = 0.593704 -0.000057 < Cell parameter : a (A) = 9.083658 9.225103 < Cell parameter : b (A) = 9.301269 9.187854 < Cell parameter : c (A) = 9.155553 9.214929 < Cell angle : alpha (o) = 91.888051 94.055571 < Cell angle : beta (o) = 97.441226 95.393906 < Cell angle : gamma (o) = 94.976876 94.752836 < Cell volume : (A**3) = 763.377321 771.895988 --- > Kinetic energy (eV) = 1.363050 1.361152 > Potential energy (eV) = -1539.550206 -1540.708457 > Total energy (eV) = -1538.187156 -1539.347305 > Temperature (K) = 301.286073 300.866593 > C/S temperature (K) = 0.711818 0.899814 > Pressure (GPa) = 0.586764 0.000279 > Cell parameter : a (A) = 9.085616 9.224866 > Cell parameter : b (A) = 9.299237 9.188291 > Cell parameter : c (A) = 9.155459 9.214681 > Cell angle : alpha (o) = 91.865854 94.052123 > Cell angle : beta (o) = 97.471798 95.401443 > Cell angle : gamma (o) = 94.969872 94.746503 > Cell volume : (A**3) = 763.334254 771.886045 3599,3611c3598,3610 < Kinetic energy (eV) = 1.377454 1.361820 < Potential energy (eV) = -1539.132116 -1540.638724 < Total energy (eV) = -1537.754662 -1539.276904 < Temperature (K) = 304.469946 301.014199 < C/S temperature (K) = 0.588830 0.885089 < Pressure (GPa) = 0.589570 0.023529 < Cell parameter : a (A) = 9.052160 9.218185 < Cell parameter : b (A) = 9.331148 9.193586 < Cell parameter : c (A) = 9.156067 9.212575 < Cell angle : alpha (o) = 92.808387 94.005684 < Cell angle : beta (o) = 96.985986 95.457589 < Cell angle : gamma (o) = 94.837606 94.756227 < Cell volume : (A**3) = 763.535722 771.561577 --- > Kinetic energy (eV) = 1.378111 1.361830 > Potential energy (eV) = -1539.123113 -1540.645043 > Total energy (eV) = -1537.745002 -1539.283212 > Temperature (K) = 304.615133 301.016535 > C/S temperature (K) = 0.581835 0.887095 > Pressure (GPa) = 0.573633 0.023213 > Cell parameter : a (A) = 9.053858 9.218026 > Cell parameter : b (A) = 9.329828 9.193952 > Cell parameter : c (A) = 9.155797 9.212326 > Cell angle : alpha (o) = 92.784318 94.001411 > Cell angle : beta (o) = 97.011015 95.465826 > Cell angle : gamma (o) = 94.829651 94.749829 > Cell volume : (A**3) = 763.534795 771.551995 3614,3626c3613,3625 < Kinetic energy (eV) = 1.383942 1.362671 < Potential energy (eV) = -1539.253053 -1540.585429 < Total energy (eV) = -1537.869111 -1539.222758 < Temperature (K) = 305.903971 301.202268 < C/S temperature (K) = 0.599707 0.874112 < Pressure (GPa) = -0.174897 0.015757 < Cell parameter : a (A) = 9.080013 9.212871 < Cell parameter : b (A) = 9.324912 9.198637 < Cell parameter : c (A) = 9.187285 9.211602 < Cell angle : alpha (o) = 93.864757 94.000264 < Cell angle : beta (o) = 96.393384 95.493581 < Cell angle : gamma (o) = 94.585891 94.749676 < Cell volume : (A**3) = 768.288146 771.435676 --- > Kinetic energy (eV) = 1.384149 1.362689 > Potential energy (eV) = -1539.223840 -1540.590381 > Total energy (eV) = -1537.839690 -1539.227692 > Temperature (K) = 305.949916 301.206280 > C/S temperature (K) = 0.587705 0.875580 > Pressure (GPa) = -0.178926 0.015302 > Cell parameter : a (A) = 9.080630 9.212741 > Cell parameter : b (A) = 9.324198 9.198962 > Cell parameter : c (A) = 9.186363 9.211327 > Cell angle : alpha (o) = 93.843949 93.995355 > Cell angle : beta (o) = 96.412596 95.502240 > Cell angle : gamma (o) = 94.576634 94.743168 > Cell volume : (A**3) = 768.206582 771.423325 3629,3641c3628,3640 < Kinetic energy (eV) = 1.381522 1.363369 < Potential energy (eV) = -1539.286406 -1540.537317 < Total energy (eV) = -1537.904884 -1539.173948 < Temperature (K) = 305.369142 301.356596 < C/S temperature (K) = 0.663824 0.866324 < Pressure (GPa) = -0.616386 -0.007724 < Cell parameter : a (A) = 9.150435 9.210559 < Cell parameter : b (A) = 9.264395 9.201072 < Cell parameter : c (A) = 9.213537 9.211674 < Cell angle : alpha (o) = 94.842843 94.031470 < Cell angle : beta (o) = 95.654772 95.499551 < Cell angle : gamma (o) = 94.289615 94.732636 < Cell volume : (A**3) = 771.760144 771.447693 --- > Kinetic energy (eV) = 1.381437 1.363383 > Potential energy (eV) = -1539.253546 -1540.540869 > Total energy (eV) = -1537.872109 -1539.177486 > Temperature (K) = 305.350383 301.359765 > C/S temperature (K) = 0.658973 0.867557 > Pressure (GPa) = -0.604270 -0.007709 > Cell parameter : a (A) = 9.149653 9.210405 > Cell parameter : b (A) = 9.264257 9.201380 > Cell parameter : c (A) = 9.212097 9.211356 > Cell angle : alpha (o) = 94.832960 94.026377 > Cell angle : beta (o) = 95.669189 95.508423 > Cell angle : gamma (o) = 94.278099 94.725943 > Cell volume : (A**3) = 771.566808 771.428639 3644,3656c3643,3655 < Kinetic energy (eV) = 1.380175 1.363969 < Potential energy (eV) = -1538.557026 -1540.466592 < Total energy (eV) = -1537.176851 -1539.102623 < Temperature (K) = 305.071479 301.489271 < C/S temperature (K) = 0.659741 0.858946 < Pressure (GPa) = -0.161774 -0.013239 < Cell parameter : a (A) = 9.239583 9.211595 < Cell parameter : b (A) = 9.157189 9.199505 < Cell parameter : c (A) = 9.210598 9.211635 < Cell angle : alpha (o) = 95.601615 94.087547 < Cell angle : beta (o) = 94.812668 95.475020 < Cell angle : gamma (o) = 94.020161 94.707191 < Cell volume : (A**3) = 770.427587 771.411261 --- > Kinetic energy (eV) = 1.380195 1.363984 > Potential energy (eV) = -1538.530006 -1540.469052 > Total energy (eV) = -1537.149810 -1539.105069 > Temperature (K) = 305.075930 301.492486 > C/S temperature (K) = 0.658010 0.860073 > Pressure (GPa) = -0.150517 -0.012822 > Cell parameter : a (A) = 9.237753 9.211381 > Cell parameter : b (A) = 9.157919 9.199828 > Cell parameter : c (A) = 9.209267 9.211281 > Cell angle : alpha (o) = 95.608468 94.082881 > Cell angle : beta (o) = 94.821386 95.483886 > Cell angle : gamma (o) = 94.004925 94.700192 > Cell volume : (A**3) = 770.220906 771.385506 3659,3671c3658,3670 < Kinetic energy (eV) = 1.366822 1.364067 < Potential energy (eV) = -1537.280719 -1540.356735 < Total energy (eV) = -1535.913897 -1538.992667 < Temperature (K) = 302.119921 301.511017 < C/S temperature (K) = 0.600637 0.850039 < Pressure (GPa) = 0.493551 0.004193 < Cell parameter : a (A) = 9.336937 9.215917 < Cell parameter : b (A) = 9.046134 9.194217 < Cell parameter : c (A) = 9.190247 9.210898 < Cell angle : alpha (o) = 96.110230 94.157294 < Cell angle : beta (o) = 93.982962 95.423570 < Cell angle : gamma (o) = 93.826900 94.676836 < Cell volume : (A**3) = 767.810038 771.287081 --- > Kinetic energy (eV) = 1.367023 1.364088 > Potential energy (eV) = -1537.258205 -1540.358333 > Total energy (eV) = -1535.891183 -1538.994245 > Temperature (K) = 302.164227 301.515649 > C/S temperature (K) = 0.600288 0.851115 > Pressure (GPa) = 0.488873 0.004437 > Cell parameter : a (A) = 9.334645 9.215632 > Cell parameter : b (A) = 9.047913 9.194589 > Cell parameter : c (A) = 9.189336 9.210524 > Cell angle : alpha (o) = 96.135233 94.153651 > Cell angle : beta (o) = 93.981664 95.432085 > Cell angle : gamma (o) = 93.806474 94.669374 > Cell volume : (A**3) = 767.680471 771.257746 3674,3686c3673,3685 < Kinetic energy (eV) = 1.340287 1.363275 < Potential energy (eV) = -1536.624663 -1540.232332 < Total energy (eV) = -1535.284376 -1538.869058 < Temperature (K) = 296.254635 301.335804 < C/S temperature (K) = 0.550711 0.840061 < Pressure (GPa) = 0.330206 0.015054 < Cell parameter : a (A) = 9.431257 9.223095 < Cell parameter : b (A) = 8.977189 9.186982 < Cell parameter : c (A) = 9.179123 9.209839 < Cell angle : alpha (o) = 96.449695 94.233708 < Cell angle : beta (o) = 93.329387 95.353763 < Cell angle : gamma (o) = 93.734258 94.645417 < Cell volume : (A**3) = 768.925248 771.208353 --- > Kinetic energy (eV) = 1.340710 1.363309 > Potential energy (eV) = -1536.592628 -1540.232810 > Total energy (eV) = -1535.251918 -1538.869501 > Temperature (K) = 296.348217 301.343401 > C/S temperature (K) = 0.548867 0.841040 > Pressure (GPa) = 0.317223 0.014856 > Cell parameter : a (A) = 9.428870 9.222740 > Cell parameter : b (A) = 8.979694 9.187426 > Cell parameter : c (A) = 9.178125 9.209444 > Cell angle : alpha (o) = 96.491054 94.231565 > Cell angle : beta (o) = 93.312229 95.361423 > Cell angle : gamma (o) = 93.707600 94.637315 > Cell volume : (A**3) = 768.837345 771.177066 3689,3701c3688,3700 < Kinetic energy (eV) = 1.318477 1.361830 < Potential energy (eV) = -1537.481078 -1540.143582 < Total energy (eV) = -1536.162601 -1538.781753 < Temperature (K) = 291.433771 301.016384 < C/S temperature (K) = 0.547539 0.830625 < Pressure (GPa) = -0.483940 -0.001109 < Cell parameter : a (A) = 9.488653 9.231662 < Cell parameter : b (A) = 8.963109 9.179761 < Cell parameter : c (A) = 9.182501 9.208957 < Cell angle : alpha (o) = 96.761601 94.315253 < Cell angle : beta (o) = 92.976311 95.277071 < Cell angle : gamma (o) = 93.751897 94.616593 < Cell volume : (A**3) = 772.455520 771.248584 --- > Kinetic energy (eV) = 1.318980 1.361879 > Potential energy (eV) = -1537.424670 -1540.142225 > Total energy (eV) = -1536.105690 -1538.780346 > Temperature (K) = 291.544985 301.027323 > C/S temperature (K) = 0.543099 0.831429 > Pressure (GPa) = -0.486113 -0.001369 > Cell parameter : a (A) = 9.486426 9.231246 > Cell parameter : b (A) = 8.965777 9.180276 > Cell parameter : c (A) = 9.180563 9.208513 > Cell angle : alpha (o) = 96.817493 94.314982 > Cell angle : beta (o) = 92.940030 95.283314 > Cell angle : gamma (o) = 93.719178 94.607698 > Cell volume : (A**3) = 772.309755 771.213605 3704,3716c3703,3715 < Kinetic energy (eV) = 1.326495 1.360725 < Potential energy (eV) = -1539.275905 -1540.116467 < Total energy (eV) = -1537.949411 -1538.755742 < Temperature (K) = 293.205979 300.772309 < C/S temperature (K) = 0.668888 0.825571 < Pressure (GPa) = -0.676213 -0.022206 < Cell parameter : a (A) = 9.467504 9.239032 < Cell parameter : b (A) = 8.988521 9.173784 < Cell parameter : c (A) = 9.182105 9.208118 < Cell angle : alpha (o) = 97.156192 94.404032 < Cell angle : beta (o) = 92.913696 95.203216 < Cell angle : gamma (o) = 93.888807 94.593850 < Cell volume : (A**3) = 772.126581 771.276022 --- > Kinetic energy (eV) = 1.326669 1.360779 > Potential energy (eV) = -1539.201204 -1540.112818 > Total energy (eV) = -1537.874536 -1538.752039 > Temperature (K) = 293.244512 300.784110 > C/S temperature (K) = 0.662909 0.826163 > Pressure (GPa) = -0.667057 -0.022172 > Cell parameter : a (A) = 9.465941 9.238580 > Cell parameter : b (A) = 8.991068 9.174364 > Cell parameter : c (A) = 9.178926 9.207588 > Cell angle : alpha (o) = 97.227143 94.405987 > Cell angle : beta (o) = 92.860693 95.207607 > Cell angle : gamma (o) = 93.851883 94.584079 > Cell volume : (A**3) = 771.905997 771.235242 3719,3731c3718,3730 < Kinetic energy (eV) = 1.383370 1.361412 < Potential energy (eV) = -1540.214614 -1540.119441 < Total energy (eV) = -1538.831244 -1538.758030 < Temperature (K) = 305.777654 300.923986 < C/S temperature (K) = 0.694776 0.821607 < Pressure (GPa) = 0.329065 -0.011714 < Cell parameter : a (A) = 9.363822 9.242813 < Cell parameter : b (A) = 9.049669 9.170023 < Cell parameter : c (A) = 9.170598 9.206981 < Cell angle : alpha (o) = 97.634366 94.501921 < Cell angle : beta (o) = 92.964325 95.135371 < Cell angle : gamma (o) = 94.153937 94.580519 < Cell volume : (A**3) = 766.719925 771.137958 --- > Kinetic energy (eV) = 1.382388 1.361434 > Potential energy (eV) = -1540.154678 -1540.114086 > Total energy (eV) = -1538.772290 -1538.752653 > Temperature (K) = 305.560500 300.928850 > C/S temperature (K) = 0.689165 0.822012 > Pressure (GPa) = 0.331336 -0.011611 > Cell parameter : a (A) = 9.363523 9.242366 > Cell parameter : b (A) = 9.052000 9.170656 > Cell parameter : c (A) = 9.166708 9.206349 > Cell angle : alpha (o) = 97.723293 94.506511 > Cell angle : beta (o) = 92.902632 95.137759 > Cell angle : gamma (o) = 94.115565 94.569881 > Cell volume : (A**3) = 766.494307 771.091577 3734,3746c3733,3745 < Kinetic energy (eV) = 1.410390 1.362852 < Potential energy (eV) = -1539.111178 -1540.089787 < Total energy (eV) = -1537.700787 -1538.726934 < Temperature (K) = 311.750140 301.242402 < C/S temperature (K) = 0.669192 0.817124 < Pressure (GPa) = 1.147449 0.022341 < Cell parameter : a (A) = 9.224172 9.242265 < Cell parameter : b (A) = 9.167892 9.169961 < Cell parameter : c (A) = 9.172146 9.205956 < Cell angle : alpha (o) = 98.095945 94.607628 < Cell angle : beta (o) = 92.856578 95.068347 < Cell angle : gamma (o) = 94.496987 94.578063 < Cell volume : (A**3) = 764.101503 770.931004 --- > Kinetic energy (eV) = 1.409233 1.362839 > Potential energy (eV) = -1539.096052 -1540.084144 > Total energy (eV) = -1537.686819 -1538.721305 > Temperature (K) = 311.494377 301.239600 > C/S temperature (K) = 0.674795 0.817682 > Pressure (GPa) = 1.138235 0.022169 > Cell parameter : a (A) = 9.225237 9.241862 > Cell parameter : b (A) = 9.169526 9.170622 > Cell parameter : c (A) = 9.168313 9.205231 > Cell angle : alpha (o) = 98.204569 94.615278 > Cell angle : beta (o) = 92.796180 95.068889 > Cell angle : gamma (o) = 94.459245 94.566627 > Cell volume : (A**3) = 763.885296 770.879628 3749,3761c3748,3760 < Kinetic energy (eV) = 1.389659 1.363618 < Potential energy (eV) = -1536.215242 -1539.979085 < Total energy (eV) = -1534.825583 -1538.615467 < Temperature (K) = 307.167765 301.411698 < C/S temperature (K) = 0.625785 0.811658 < Pressure (GPa) = 0.511868 0.036148 < Cell parameter : a (A) = 9.095797 9.238080 < Cell parameter : b (A) = 9.342227 9.174882 < Cell parameter : c (A) = 9.212415 9.206141 < Cell angle : alpha (o) = 98.461341 94.717734 < Cell angle : beta (o) = 92.416744 94.992587 < Cell angle : gamma (o) = 94.761787 94.583312 < Cell volume : (A**3) = 770.456418 770.917444 --- > Kinetic energy (eV) = 1.389124 1.363590 > Potential energy (eV) = -1536.259094 -1539.974857 > Total energy (eV) = -1534.869971 -1538.611267 > Temperature (K) = 307.049424 301.405595 > C/S temperature (K) = 0.633702 0.812425 > Pressure (GPa) = 0.501233 0.035681 > Cell parameter : a (A) = 9.097735 9.237744 > Cell parameter : b (A) = 9.342323 9.175528 > Cell parameter : c (A) = 9.208966 9.205337 > Cell angle : alpha (o) = 98.584291 94.728678 > Cell angle : beta (o) = 92.363157 94.991583 > Cell angle : gamma (o) = 94.724864 94.571148 > Cell volume : (A**3) = 770.169472 770.859337 3764,3776c3763,3775 < Kinetic energy (eV) = 1.373554 1.363894 < Potential energy (eV) = -1532.499249 -1539.771312 < Total energy (eV) = -1531.125695 -1538.407418 < Temperature (K) = 303.607962 301.472706 < C/S temperature (K) = 0.562656 0.804741 < Pressure (GPa) = -0.736920 0.014199 < Cell parameter : a (A) = 8.985695 9.231070 < Cell parameter : b (A) = 9.515317 9.184339 < Cell parameter : c (A) = 9.284329 9.208313 < Cell angle : alpha (o) = 98.778714 94.830539 < Cell angle : beta (o) = 91.712073 94.901462 < Cell angle : gamma (o) = 94.829611 94.590153 < Cell volume : (A**3) = 781.005087 771.197656 --- > Kinetic energy (eV) = 1.373236 1.363858 > Potential energy (eV) = -1532.614327 -1539.770398 > Total energy (eV) = -1531.241092 -1538.406539 > Temperature (K) = 303.537570 301.464817 > C/S temperature (K) = 0.559871 0.805410 > Pressure (GPa) = -0.741020 0.013644 > Cell parameter : a (A) = 8.987837 9.230803 > Cell parameter : b (A) = 9.513260 9.184910 > Cell parameter : c (A) = 9.280988 9.207439 > Cell angle : alpha (o) = 98.901666 94.844594 > Cell angle : beta (o) = 91.663933 94.899148 > Cell angle : gamma (o) = 94.791193 94.577261 > Cell volume : (A**3) = 780.550509 771.128537 3779,3791c3778,3790 < Kinetic energy (eV) = 1.353769 1.363620 < Potential energy (eV) = -1529.956443 -1539.506045 < Total energy (eV) = -1528.602674 -1538.142425 < Temperature (K) = 299.234586 301.412216 < C/S temperature (K) = 0.483887 0.796069 < Pressure (GPa) = -1.299175 -0.021375 < Cell parameter : a (A) = 8.881256 9.221615 < Cell parameter : b (A) = 9.610363 9.195853 < Cell parameter : c (A) = 9.357585 9.212347 < Cell angle : alpha (o) = 99.169056 94.947796 < Cell angle : beta (o) = 90.974668 94.795332 < Cell angle : gamma (o) = 94.746890 94.594390 < Cell volume : (A**3) = 785.409474 771.581759 --- > Kinetic energy (eV) = 1.353762 1.363585 > Potential energy (eV) = -1530.129266 -1539.509827 > Total energy (eV) = -1528.775504 -1538.146241 > Temperature (K) = 299.233038 301.404499 > C/S temperature (K) = 0.486659 0.796795 > Pressure (GPa) = -1.287243 -0.021586 > Cell parameter : a (A) = 8.883121 9.221406 > Cell parameter : b (A) = 9.606294 9.196298 > Cell parameter : c (A) = 9.353826 9.211395 > Cell angle : alpha (o) = 99.273792 94.964302 > Cell angle : beta (o) = 90.927755 94.791813 > Cell angle : gamma (o) = 94.703943 94.580685 > Cell volume : (A**3) = 784.761012 771.496982 3794,3806c3793,3805 < Kinetic energy (eV) = 1.335068 1.362869 < Potential energy (eV) = -1530.185829 -1539.260776 < Total energy (eV) = -1528.850761 -1537.897907 < Temperature (K) = 295.101149 301.246135 < C/S temperature (K) = 0.457604 0.787162 < Pressure (GPa) = -0.766809 -0.041172 < Cell parameter : a (A) = 8.786621 9.210168 < Cell parameter : b (A) = 9.588498 9.206186 < Cell parameter : c (A) = 9.407634 9.217486 < Cell angle : alpha (o) = 99.649381 95.071522 < Cell angle : beta (o) = 90.419248 94.680172 < Cell angle : gamma (o) = 94.633265 94.595413 < Cell volume : (A**3) = 778.655226 771.767903 --- > Kinetic energy (eV) = 1.335264 1.362840 > Potential energy (eV) = -1530.374522 -1539.269424 > Total energy (eV) = -1529.039257 -1537.906584 > Temperature (K) = 295.144446 301.239760 > C/S temperature (K) = 0.462886 0.788008 > Pressure (GPa) = -0.738250 -0.040630 > Cell parameter : a (A) = 8.788324 9.210009 > Cell parameter : b (A) = 9.583631 9.206491 > Cell parameter : c (A) = 9.403203 9.216443 > Cell angle : alpha (o) = 99.721515 95.089492 > Cell angle : beta (o) = 90.370862 94.675472 > Cell angle : gamma (o) = 94.586636 94.580841 > Cell volume : (A**3) = 777.942504 771.666601 3809,3821c3808,3820 < Kinetic energy (eV) = 1.332004 1.362078 < Potential energy (eV) = -1532.851915 -1539.096447 < Total energy (eV) = -1531.519911 -1537.734369 < Temperature (K) = 294.423742 301.071202 < C/S temperature (K) = 0.530710 0.780586 < Pressure (GPa) = 0.404826 -0.030425 < Cell parameter : a (A) = 8.734179 9.197963 < Cell parameter : b (A) = 9.472162 9.213006 < Cell parameter : c (A) = 9.427489 9.222871 < Cell angle : alpha (o) = 100.012683 95.198218 < Cell angle : beta (o) = 90.104928 94.562858 < Cell angle : gamma (o) = 94.582877 94.595091 < Cell volume : (A**3) = 765.517745 771.607643 --- > Kinetic energy (eV) = 1.332134 1.362053 > Potential energy (eV) = -1533.017899 -1539.109128 > Total energy (eV) = -1531.685764 -1537.747076 > Temperature (K) = 294.452587 301.065730 > C/S temperature (K) = 0.541090 0.781677 > Pressure (GPa) = 0.426751 -0.029316 > Cell parameter : a (A) = 8.736429 9.197866 > Cell parameter : b (A) = 9.468401 9.213207 > Cell parameter : c (A) = 9.422641 9.221730 > Cell angle : alpha (o) = 100.047821 95.216629 > Cell angle : beta (o) = 90.056323 94.557033 > Cell angle : gamma (o) = 94.540270 94.579801 > Cell volume : (A**3) = 764.990991 771.495432 3824,3836c3823,3835 < Kinetic energy (eV) = 1.344680 1.361643 < Potential energy (eV) = -1536.270886 -1539.025808 < Total energy (eV) = -1534.926206 -1537.664165 < Temperature (K) = 297.225689 300.975064 < C/S temperature (K) = 0.634304 0.776929 < Pressure (GPa) = 1.244838 0.001078 < Cell parameter : a (A) = 8.769192 9.187244 < Cell parameter : b (A) = 9.323341 9.215764 < Cell parameter : c (A) = 9.417454 9.227735 < Cell angle : alpha (o) = 99.910187 95.316017 < Cell angle : beta (o) = 89.936998 94.447212 < Cell angle : gamma (o) = 94.692757 94.597533 < Cell volume : (A**3) = 755.856453 771.213863 --- > Kinetic energy (eV) = 1.344502 1.361614 > Potential energy (eV) = -1536.393637 -1539.041241 > Total energy (eV) = -1535.049135 -1537.679627 > Temperature (K) = 297.186275 300.968744 > C/S temperature (K) = 0.630587 0.777899 > Pressure (GPa) = 1.232801 0.001885 > Cell parameter : a (A) = 8.772394 9.187229 > Cell parameter : b (A) = 9.322053 9.215928 > Cell parameter : c (A) = 9.412717 9.226504 > Cell angle : alpha (o) = 99.915682 95.334105 > Cell angle : beta (o) = 89.894571 94.440471 > Cell angle : gamma (o) = 94.664441 94.581917 > Cell volume : (A**3) = 755.673649 771.099887 3839,3851c3838,3850 < Kinetic energy (eV) = 1.364724 1.361718 < Potential energy (eV) = -1538.473319 -1539.012332 < Total energy (eV) = -1537.108595 -1537.650615 < Temperature (K) = 301.656144 300.991676 < C/S temperature (K) = 0.659078 0.774055 < Pressure (GPa) = 1.003635 0.025530 < Cell parameter : a (A) = 8.917278 9.180659 < Cell parameter : b (A) = 9.197891 9.215328 < Cell parameter : c (A) = 9.374955 9.231326 < Cell angle : alpha (o) = 99.130124 95.409044 < Cell angle : beta (o) = 89.854667 94.335199 < Cell angle : gamma (o) = 95.074871 94.609175 < Cell volume : (A**3) = 756.165471 770.846829 --- > Kinetic energy (eV) = 1.364611 1.361687 > Potential energy (eV) = -1538.535817 -1539.028914 > Total energy (eV) = -1537.171206 -1537.667227 > Temperature (K) = 301.631107 300.984899 > C/S temperature (K) = 0.662265 0.775079 > Pressure (GPa) = 0.968662 0.025463 > Cell parameter : a (A) = 8.920536 9.180724 > Cell parameter : b (A) = 9.198831 9.215511 > Cell parameter : c (A) = 9.370800 9.230024 > Cell angle : alpha (o) = 99.121230 95.426474 > Cell angle : beta (o) = 89.829180 94.328000 > Cell angle : gamma (o) = 95.064274 94.593682 > Cell volume : (A**3) = 756.219320 770.736946 3854,3866c3853,3865 < Kinetic energy (eV) = 1.405489 1.362760 < Potential energy (eV) = -1537.670944 -1538.980395 < Total energy (eV) = -1536.265455 -1537.617635 < Temperature (K) = 310.666812 301.222036 < C/S temperature (K) = 0.519710 0.767999 < Pressure (GPa) = 0.057770 0.026021 < Cell parameter : a (A) = 9.153646 9.180016 < Cell parameter : b (A) = 9.110770 9.212839 < Cell parameter : c (A) = 9.302413 9.233019 < Cell angle : alpha (o) = 97.829761 95.466681 < Cell angle : beta (o) = 90.051854 94.233214 < Cell angle : gamma (o) = 95.723131 94.635698 < Cell volume : (A**3) = 764.644980 770.699166 --- > Kinetic energy (eV) = 1.406208 1.362747 > Potential energy (eV) = -1537.680249 -1538.996803 > Total energy (eV) = -1536.274041 -1537.634055 > Temperature (K) = 310.825694 301.219204 > C/S temperature (K) = 0.514019 0.768863 > Pressure (GPa) = 0.036348 0.025448 > Cell parameter : a (A) = 9.155025 9.180112 > Cell parameter : b (A) = 9.112411 9.213056 > Cell parameter : c (A) = 9.299325 9.231674 > Cell angle : alpha (o) = 97.821296 95.483494 > Cell angle : beta (o) = 90.053396 94.226224 > Cell angle : gamma (o) = 95.722137 94.620550 > Cell volume : (A**3) = 764.660759 770.592275 3869,3881c3868,3880 < Kinetic energy (eV) = 1.409704 1.363852 < Potential energy (eV) = -1533.781679 -1538.859494 < Total energy (eV) = -1532.371975 -1537.495642 < Temperature (K) = 311.598348 301.463346 < C/S temperature (K) = 0.405450 0.759568 < Pressure (GPa) = -0.583534 0.011539 < Cell parameter : a (A) = 9.403816 9.185221 < Cell parameter : b (A) = 9.039820 9.208815 < Cell parameter : c (A) = 9.223689 9.232802 < Cell angle : alpha (o) = 96.440677 95.489332 < Cell angle : beta (o) = 90.925586 94.156293 < Cell angle : gamma (o) = 96.397906 94.676680 < Cell volume : (A**3) = 773.967407 770.775172 --- > Kinetic energy (eV) = 1.409487 1.363834 > Potential energy (eV) = -1533.789775 -1538.875709 > Total energy (eV) = -1532.380287 -1537.511875 > Temperature (K) = 311.550599 301.459469 > C/S temperature (K) = 0.404295 0.760385 > Pressure (GPa) = -0.575910 0.011171 > Cell parameter : a (A) = 9.401820 9.185268 > Cell parameter : b (A) = 9.040749 9.209049 > Cell parameter : c (A) = 9.222277 9.231455 > Cell angle : alpha (o) = 96.439144 95.505718 > Cell angle : beta (o) = 90.955828 94.150168 > Cell angle : gamma (o) = 96.391200 94.661728 > Cell volume : (A**3) = 773.764933 770.666058 3884,3896c3883,3895 < Kinetic energy (eV) = 1.383266 1.364293 < Potential energy (eV) = -1528.611338 -1538.626582 < Total energy (eV) = -1527.228072 -1537.262289 < Temperature (K) = 305.754616 301.560875 < C/S temperature (K) = 0.285040 0.748783 < Pressure (GPa) = -0.516538 -0.000531 < Cell parameter : a (A) = 9.584442 9.194294 < Cell parameter : b (A) = 8.963060 9.203230 < Cell parameter : c (A) = 9.182374 9.231656 < Cell angle : alpha (o) = 95.312682 95.485317 < Cell angle : beta (o) = 92.712182 94.123472 < Cell angle : gamma (o) = 96.731399 94.723378 < Cell volume : (A**3) = 778.666539 770.954521 --- > Kinetic energy (eV) = 1.383319 1.364277 > Potential energy (eV) = -1528.640717 -1538.643095 > Total energy (eV) = -1527.257398 -1537.278818 > Temperature (K) = 305.766410 301.557354 > C/S temperature (K) = 0.283524 0.749547 > Pressure (GPa) = -0.492583 -0.000342 > Cell parameter : a (A) = 9.579288 9.194223 > Cell parameter : b (A) = 8.963069 9.203459 > Cell parameter : c (A) = 9.183016 9.230354 > Cell angle : alpha (o) = 95.314987 95.501383 > Cell angle : beta (o) = 92.761518 94.118608 > Cell angle : gamma (o) = 96.704874 94.708163 > Cell volume : (A**3) = 778.304184 770.839652 3899,3911c3898,3910 < Kinetic energy (eV) = 1.357327 1.364138 < Potential energy (eV) = -1524.678469 -1538.316623 < Total energy (eV) = -1523.321142 -1536.952485 < Temperature (K) = 300.021181 301.526659 < C/S temperature (K) = 0.254544 0.737800 < Pressure (GPa) = -0.304463 -0.007284 < Cell parameter : a (A) = 9.649295 9.204405 < Cell parameter : b (A) = 8.886329 9.196187 < Cell parameter : c (A) = 9.214944 9.231284 < Cell angle : alpha (o) = 94.512831 95.463706 < Cell angle : beta (o) = 95.231391 94.148092 < Cell angle : gamma (o) = 96.427236 94.761241 < Cell volume : (A**3) = 778.754295 771.127849 --- > Kinetic energy (eV) = 1.357957 1.364137 > Potential energy (eV) = -1524.695386 -1538.333146 > Total energy (eV) = -1523.337428 -1536.969010 > Temperature (K) = 300.160475 301.526312 > C/S temperature (K) = 0.257362 0.738610 > Pressure (GPa) = -0.288933 -0.006755 > Cell parameter : a (A) = 9.642878 9.204194 > Cell parameter : b (A) = 8.886346 9.196412 > Cell parameter : c (A) = 9.217140 9.230061 > Cell angle : alpha (o) = 94.511625 95.479389 > Cell angle : beta (o) = 95.285054 94.144529 > Cell angle : gamma (o) = 96.375573 94.745216 > Cell volume : (A**3) = 778.435105 771.008440 3914,3926c3913,3925 < Kinetic energy (eV) = 1.344927 1.363721 < Potential energy (eV) = -1523.209484 -1537.988207 < Total energy (eV) = -1521.864557 -1536.624487 < Temperature (K) = 297.280272 301.434347 < C/S temperature (K) = 0.335319 0.729050 < Pressure (GPa) = -0.320821 -0.014127 < Cell parameter : a (A) = 9.596539 9.212930 < Cell parameter : b (A) = 8.833363 9.188300 < Cell parameter : c (A) = 9.313199 9.233065 < Cell angle : alpha (o) = 93.897472 95.429658 < Cell angle : beta (o) = 97.945581 94.230646 < Cell angle : gamma (o) = 95.367784 94.774427 < Cell volume : (A**3) = 775.844585 771.230387 --- > Kinetic energy (eV) = 1.345669 1.363735 > Potential energy (eV) = -1523.167848 -1538.003466 > Total energy (eV) = -1521.822179 -1536.639731 > Temperature (K) = 297.444248 301.437571 > C/S temperature (K) = 0.338872 0.729920 > Pressure (GPa) = -0.325315 -0.013704 > Cell parameter : a (A) = 9.591200 9.212607 > Cell parameter : b (A) = 8.834559 9.188545 > Cell parameter : c (A) = 9.315239 9.231913 > Cell angle : alpha (o) = 93.886633 95.444764 > Cell angle : beta (o) = 97.992676 94.228185 > Cell angle : gamma (o) = 95.298723 94.757249 > Cell volume : (A**3) = 775.703961 771.110516 3929,3941c3928,3940 < Kinetic energy (eV) = 1.358717 1.363614 < Potential energy (eV) = -1523.376252 -1537.677315 < Total energy (eV) = -1522.017535 -1536.313701 < Temperature (K) = 300.328424 301.410816 < C/S temperature (K) = 0.462259 0.723374 < Pressure (GPa) = -0.130142 -0.016697 < Cell parameter : a (A) = 9.454741 9.218075 < Cell parameter : b (A) = 8.833502 9.180751 < Cell parameter : c (A) = 9.411188 9.236855 < Cell angle : alpha (o) = 93.206022 95.382346 < Cell angle : beta (o) = 100.176783 94.357160 < Cell angle : gamma (o) = 93.706107 94.751697 < Cell volume : (A**3) = 770.207181 771.208617 --- > Kinetic energy (eV) = 1.359295 1.363641 > Potential energy (eV) = -1523.263387 -1537.689847 > Total energy (eV) = -1521.904092 -1536.326207 > Temperature (K) = 300.456215 301.416692 > C/S temperature (K) = 0.466447 0.724314 > Pressure (GPa) = -0.146494 -0.016625 > Cell parameter : a (A) = 9.451999 9.217700 > Cell parameter : b (A) = 8.836482 9.181055 > Cell parameter : c (A) = 9.410884 9.235720 > Cell angle : alpha (o) = 93.184406 95.396671 > Cell angle : beta (o) = 100.216810 94.355602 > Cell angle : gamma (o) = 93.637082 94.733416 > Cell volume : (A**3) = 770.210593 771.091369 3944,3956c3943,3955 < Kinetic energy (eV) = 1.401297 1.364399 < Potential energy (eV) = -1523.429067 -1537.380476 < Total energy (eV) = -1522.027770 -1536.016077 < Temperature (K) = 309.740276 301.584347 < C/S temperature (K) = 0.559580 0.719962 < Pressure (GPa) = 0.584214 -0.004313 < Cell parameter : a (A) = 9.277327 9.219309 < Cell parameter : b (A) = 8.925267 9.175429 < Cell parameter : c (A) = 9.426408 9.240804 < Cell angle : alpha (o) = 92.204960 95.316151 < Cell angle : beta (o) = 101.403600 94.503961 < Cell angle : gamma (o) = 91.926159 94.692831 < Cell volume : (A**3) = 763.878900 771.055914 --- > Kinetic energy (eV) = 1.401835 1.364436 > Potential energy (eV) = -1523.248922 -1537.388995 > Total energy (eV) = -1521.847087 -1536.024558 > Temperature (K) = 309.859072 301.592574 > C/S temperature (K) = 0.566060 0.721017 > Pressure (GPa) = 0.574776 -0.004438 > Cell parameter : a (A) = 9.277365 9.218943 > Cell parameter : b (A) = 8.929789 9.175820 > Cell parameter : c (A) = 9.422673 9.239615 > Cell angle : alpha (o) = 92.179566 95.329648 > Cell angle : beta (o) = 101.447443 94.503349 > Cell angle : gamma (o) = 91.871658 94.673796 > Cell volume : (A**3) = 763.893655 770.941416 3959,3971c3958,3970 < Kinetic energy (eV) = 1.438949 1.365921 < Potential energy (eV) = -1521.158450 -1537.049414 < Total energy (eV) = -1519.719501 -1535.683494 < Temperature (K) = 318.062745 301.920641 < C/S temperature (K) = 0.532024 0.716126 < Pressure (GPa) = 1.274343 0.021775 < Cell parameter : a (A) = 9.130090 9.217488 < Cell parameter : b (A) = 9.144071 9.174789 < Cell parameter : c (A) = 9.326364 9.242550 < Cell angle : alpha (o) = 90.966429 95.227381 < Cell angle : beta (o) = 101.536001 94.647472 < Cell angle : gamma (o) = 90.654396 94.610414 < Cell volume : (A**3) = 762.698334 770.885351 --- > Kinetic energy (eV) = 1.439726 1.365973 > Potential energy (eV) = -1520.887815 -1537.052236 > Total energy (eV) = -1519.448089 -1535.686263 > Temperature (K) = 318.234423 301.932204 > C/S temperature (K) = 0.531317 0.717146 > Pressure (GPa) = 1.284731 0.021864 > Cell parameter : a (A) = 9.132137 9.217172 > Cell parameter : b (A) = 9.149423 9.175281 > Cell parameter : c (A) = 9.320199 9.241260 > Cell angle : alpha (o) = 90.949782 95.240263 > Cell angle : beta (o) = 101.599278 94.648164 > Cell angle : gamma (o) = 90.613922 94.590941 > Cell volume : (A**3) = 762.651125 770.772227 3974,3986c3973,3985 < Kinetic energy (eV) = 1.443951 1.367481 < Potential energy (eV) = -1514.831038 -1536.605047 < Total energy (eV) = -1513.387087 -1535.237566 < Temperature (K) = 319.168369 302.265595 < C/S temperature (K) = 0.497093 0.711745 < Pressure (GPa) = 1.182456 0.044726 < Cell parameter : a (A) = 9.061199 9.214363 < Cell parameter : b (A) = 9.480081 9.180894 < Cell parameter : c (A) = 9.155634 9.240812 < Cell angle : alpha (o) = 89.986856 95.122570 < Cell angle : beta (o) = 100.930736 94.773137 < Cell angle : gamma (o) = 90.282895 94.523864 < Cell volume : (A**3) = 772.198671 770.911618 --- > Kinetic energy (eV) = 1.444723 1.367548 > Potential energy (eV) = -1514.441648 -1536.600024 > Total energy (eV) = -1512.996925 -1535.232476 > Temperature (K) = 319.339098 302.280342 > C/S temperature (K) = 0.509307 0.712989 > Pressure (GPa) = 1.198211 0.045127 > Cell parameter : a (A) = 9.064308 9.214114 > Cell parameter : b (A) = 9.485719 9.181490 > Cell parameter : c (A) = 9.149472 9.239424 > Cell angle : alpha (o) = 89.986456 95.135187 > Cell angle : beta (o) = 101.021713 94.775635 > Cell angle : gamma (o) = 90.241628 94.503955 > Cell volume : (A**3) = 772.167543 770.800133 3989,4001c3988,4000 < Kinetic energy (eV) = 1.378747 1.367702 < Potential energy (eV) = -1508.349339 -1536.051013 < Total energy (eV) = -1506.970592 -1534.683311 < Temperature (K) = 304.755770 302.314422 < C/S temperature (K) = 0.526518 0.708114 < Pressure (GPa) = -0.227920 0.038306 < Cell parameter : a (A) = 9.076460 9.211659 < Cell parameter : b (A) = 9.841166 9.193841 < Cell parameter : c (A) = 9.000578 9.236101 < Cell angle : alpha (o) = 89.850986 95.019206 < Cell angle : beta (o) = 100.027621 94.876166 < Cell angle : gamma (o) = 90.802336 94.450893 < Cell volume : (A**3) = 791.599323 771.317259 --- > Kinetic energy (eV) = 1.378757 1.367768 > Potential energy (eV) = -1507.904229 -1536.037362 > Total energy (eV) = -1506.525472 -1534.669594 > Temperature (K) = 304.758028 302.328924 > C/S temperature (K) = 0.535226 0.709503 > Pressure (GPa) = -0.230601 0.038629 > Cell parameter : a (A) = 9.079821 9.211481 > Cell parameter : b (A) = 9.846637 9.194532 > Cell parameter : c (A) = 8.996488 9.234661 > Cell angle : alpha (o) = 89.860212 95.031756 > Cell angle : beta (o) = 100.139109 94.880801 > Cell angle : gamma (o) = 90.742530 94.430202 > Cell volume : (A**3) = 791.709634 771.210123 4004,4016c4003,4015 < Kinetic energy (eV) = 1.253141 1.365499 < Potential energy (eV) = -1511.425647 -1535.577449 < Total energy (eV) = -1510.172506 -1534.211950 < Temperature (K) = 276.991974 301.827452 < C/S temperature (K) = 0.394800 0.702088 < Pressure (GPa) = -2.523744 -0.011746 < Cell parameter : a (A) = 9.126581 9.210022 < Cell parameter : b (A) = 10.062526 9.210546 < Cell parameter : c (A) = 8.919996 9.230022 < Cell angle : alpha (o) = 90.787510 94.937827 < Cell angle : beta (o) = 99.032927 94.956104 < Cell angle : gamma (o) = 91.928893 94.402393 < Cell volume : (A**3) = 808.412888 772.030636 --- > Kinetic energy (eV) = 1.252139 1.365544 > Potential energy (eV) = -1511.090386 -1535.557612 > Total energy (eV) = -1509.838247 -1534.192068 > Temperature (K) = 276.770467 301.837415 > C/S temperature (K) = 0.399883 0.703549 > Pressure (GPa) = -2.546051 -0.011870 > Cell parameter : a (A) = 9.129419 9.209903 > Cell parameter : b (A) = 10.066913 9.211309 > Cell parameter : c (A) = 8.918218 9.228575 > Cell angle : alpha (o) = 90.787812 94.950141 > Cell angle : beta (o) = 99.145599 94.962816 > Cell angle : gamma (o) = 91.842339 94.380435 > Cell volume : (A**3) = 808.644019 771.930006 4019,4031c4018,4030 < Kinetic energy (eV) = 1.186886 1.362129 < Potential energy (eV) = -1524.600299 -1535.370333 < Total energy (eV) = -1523.413413 -1534.008204 < Temperature (K) = 262.347095 301.082540 < C/S temperature (K) = 0.374429 0.695906 < Pressure (GPa) = -3.434695 -0.076427 < Cell parameter : a (A) = 9.120878 9.208341 < Cell parameter : b (A) = 9.996389 9.225374 < Cell parameter : c (A) = 8.907819 9.223943 < Cell angle : alpha (o) = 92.645065 94.894567 < Cell angle : beta (o) = 98.077066 95.014990 < Cell angle : gamma (o) = 93.230723 94.380286 < Cell volume : (A**3) = 801.641277 772.589328 --- > Kinetic energy (eV) = 1.185247 1.362142 > Potential energy (eV) = -1524.473380 -1535.348476 > Total energy (eV) = -1523.288133 -1533.986333 > Temperature (K) = 261.984984 301.085482 > C/S temperature (K) = 0.369023 0.697237 > Pressure (GPa) = -3.461785 -0.077063 > Cell parameter : a (A) = 9.122572 9.208255 > Cell parameter : b (A) = 9.998662 9.226164 > Cell parameter : c (A) = 8.906588 9.222500 > Cell angle : alpha (o) = 92.620332 94.906183 > Cell angle : beta (o) = 98.172348 95.023373 > Cell angle : gamma (o) = 93.129202 94.356827 > Cell volume : (A**3) = 801.776007 772.493138 4034,4046c4033,4045 < Kinetic energy (eV) = 1.301203 1.361001 < Potential energy (eV) = -1535.267520 -1535.368429 < Total energy (eV) = -1533.966317 -1534.007428 < Temperature (K) = 287.615477 300.833150 < C/S temperature (K) = 0.240862 0.687479 < Pressure (GPa) = 0.230970 -0.074195 < Cell parameter : a (A) = 9.021192 9.204875 < Cell parameter : b (A) = 9.641703 9.233083 < Cell parameter : c (A) = 8.946554 9.218806 < Cell angle : alpha (o) = 94.936047 94.895336 < Cell angle : beta (o) = 97.286158 95.057049 < Cell angle : gamma (o) = 94.145137 94.375931 < Cell volume : (A**3) = 766.292076 772.472712 --- > Kinetic energy (eV) = 1.300494 1.361001 > Potential energy (eV) = -1535.279877 -1535.347205 > Total energy (eV) = -1533.979383 -1533.986205 > Temperature (K) = 287.458776 300.833136 > C/S temperature (K) = 0.240415 0.688778 > Pressure (GPa) = 0.238077 -0.074748 > Cell parameter : a (A) = 9.021758 9.204802 > Cell parameter : b (A) = 9.641801 9.233861 > Cell parameter : c (A) = 8.943376 9.217331 > Cell angle : alpha (o) = 94.885405 94.905798 > Cell angle : beta (o) = 97.357448 95.066597 > Cell angle : gamma (o) = 94.061008 94.351349 > Cell volume : (A**3) = 766.106680 772.374870 4049,4061c4048,4060 < Kinetic energy (eV) = 1.515239 1.363805 < Potential energy (eV) = -1533.829709 -1535.340452 < Total energy (eV) = -1532.314470 -1533.976647 < Temperature (K) = 334.925751 301.453015 < C/S temperature (K) = 0.405910 0.682360 < Pressure (GPa) = 6.341705 0.039489 < Cell parameter : a (A) = 8.953594 9.200306 < Cell parameter : b (A) = 9.202574 9.232529 < Cell parameter : c (A) = 9.092899 9.216517 < Cell angle : alpha (o) = 96.811573 94.930176 < Cell angle : beta (o) = 96.449781 95.082371 < Cell angle : gamma (o) = 94.274343 94.374084 < Cell volume : (A**3) = 736.286236 771.814776 --- > Kinetic energy (eV) = 1.516289 1.363824 > Potential energy (eV) = -1533.827121 -1535.319567 > Total energy (eV) = -1532.310832 -1533.955743 > Temperature (K) = 335.157875 301.457222 > C/S temperature (K) = 0.402306 0.683569 > Pressure (GPa) = 6.410301 0.040148 > Cell parameter : a (A) = 8.954161 9.200244 > Cell parameter : b (A) = 9.201883 9.233280 > Cell parameter : c (A) = 9.087260 9.214966 > Cell angle : alpha (o) = 96.747591 94.939285 > Cell angle : beta (o) = 96.502423 95.092703 > Cell angle : gamma (o) = 94.238899 94.349304 > Cell volume : (A**3) = 735.884456 771.711408 4064,4076c4063,4075 < Kinetic energy (eV) = 1.404630 1.364534 < Potential energy (eV) = -1526.363707 -1535.180153 < Total energy (eV) = -1524.959077 -1533.815619 < Temperature (K) = 310.476857 301.614155 < C/S temperature (K) = 0.719986 0.683032 < Pressure (GPa) = 5.179659 0.130390 < Cell parameter : a (A) = 9.103091 9.198570 < Cell parameter : b (A) = 8.941825 9.227338 < Cell parameter : c (A) = 9.405804 9.219897 < Cell angle : alpha (o) = 97.499843 94.976063 < Cell angle : beta (o) = 95.144014 95.083472 < Cell angle : gamma (o) = 93.910716 94.365810 < Cell volume : (A**3) = 753.529856 771.488260 --- > Kinetic energy (eV) = 1.405173 1.364562 > Potential energy (eV) = -1526.280981 -1535.158164 > Total energy (eV) = -1524.875808 -1533.793602 > Temperature (K) = 310.596837 301.620430 > C/S temperature (K) = 0.718143 0.684186 > Pressure (GPa) = 5.232629 0.131955 > Cell parameter : a (A) = 9.105214 9.198548 > Cell parameter : b (A) = 8.942371 9.228085 > Cell parameter : c (A) = 9.400753 9.218284 > Cell angle : alpha (o) = 97.439787 94.983937 > Cell angle : beta (o) = 95.188728 95.094418 > Cell angle : gamma (o) = 93.926424 94.341753 > Cell volume : (A**3) = 753.380072 771.384063 4079,4091c4078,4090 < Kinetic energy (eV) = 1.334051 1.363999 < Potential energy (eV) = -1519.481258 -1534.904734 < Total energy (eV) = -1518.147207 -1533.540735 < Temperature (K) = 294.876270 301.495947 < C/S temperature (K) = 0.894872 0.686748 < Pressure (GPa) = -1.978527 0.084052 < Cell parameter : a (A) = 9.449806 9.202978 < Cell parameter : b (A) = 8.910080 9.221772 < Cell parameter : c (A) = 9.764605 9.229453 < Cell angle : alpha (o) = 96.815752 95.008338 < Cell angle : beta (o) = 93.390217 95.053766 < Cell angle : gamma (o) = 93.711013 94.354322 < Cell volume : (A**3) = 812.788959 772.212833 --- > Kinetic energy (eV) = 1.334192 1.364030 > Potential energy (eV) = -1519.300111 -1534.879953 > Total energy (eV) = -1517.965918 -1533.515923 > Temperature (K) = 294.907512 301.502659 > C/S temperature (K) = 0.906246 0.688082 > Pressure (GPa) = -1.996743 0.085052 > Cell parameter : a (A) = 9.453825 9.203026 > Cell parameter : b (A) = 8.912814 9.222554 > Cell parameter : c (A) = 9.764072 9.227859 > Cell angle : alpha (o) = 96.769527 95.015263 > Cell angle : beta (o) = 93.432449 95.065260 > Cell angle : gamma (o) = 93.750576 94.331381 > Cell volume : (A**3) = 813.338677 772.120109 4094,4106c4093,4105 < Kinetic energy (eV) = 1.307350 1.363022 < Potential energy (eV) = -1517.445912 -1534.603720 < Total energy (eV) = -1516.138562 -1533.240697 < Temperature (K) = 288.974231 301.280055 < C/S temperature (K) = 0.704534 0.687055 < Pressure (GPa) = -6.548414 -0.034608 < Cell parameter : a (A) = 9.745064 9.212324 < Cell parameter : b (A) = 8.950815 9.217100 < Cell parameter : c (A) = 9.904818 9.241097 < Cell angle : alpha (o) = 95.245205 95.012422 < Cell angle : beta (o) = 91.805208 94.997756 < Cell angle : gamma (o) = 94.108812 94.350089 < Cell volume : (A**3) = 857.501343 773.683325 --- > Kinetic energy (eV) = 1.307386 1.363053 > Potential energy (eV) = -1517.194798 -1534.575036 > Total energy (eV) = -1515.887412 -1533.211983 > Temperature (K) = 288.982276 301.286790 > C/S temperature (K) = 0.717781 0.688594 > Pressure (GPa) = -6.606766 -0.034734 > Cell parameter : a (A) = 9.749164 9.212442 > Cell parameter : b (A) = 8.954627 9.217935 > Cell parameter : c (A) = 9.909602 9.239613 > Cell angle : alpha (o) = 95.208524 95.018595 > Cell angle : beta (o) = 91.838536 95.009627 > Cell angle : gamma (o) = 94.136117 94.328015 > Cell volume : (A**3) = 858.643414 773.611890 4109,4121c4108,4120 < Kinetic energy (eV) = 1.293123 1.361838 < Potential energy (eV) = -1523.522732 -1534.415906 < Total energy (eV) = -1522.229609 -1533.054069 < Temperature (K) = 285.829694 301.018184 < C/S temperature (K) = 0.430472 0.682706 < Pressure (GPa) = -4.970271 -0.119089 < Cell parameter : a (A) = 9.757639 9.221567 < Cell parameter : b (A) = 8.912233 9.211933 < Cell parameter : c (A) = 9.689912 9.248704 < Cell angle : alpha (o) = 93.706632 94.990290 < Cell angle : beta (o) = 91.256332 94.934342 < Cell angle : gamma (o) = 95.148754 94.363626 < Cell volume : (A**3) = 837.175840 774.759469 --- > Kinetic energy (eV) = 1.293017 1.361866 > Potential energy (eV) = -1523.333069 -1534.384494 > Total energy (eV) = -1522.040052 -1533.022628 > Temperature (K) = 285.806158 301.024407 > C/S temperature (K) = 0.428659 0.684189 > Pressure (GPa) = -5.026473 -0.120174 > Cell parameter : a (A) = 9.758833 9.221703 > Cell parameter : b (A) = 8.914835 9.212797 > Cell parameter : c (A) = 9.696804 9.247362 > Cell angle : alpha (o) = 93.668272 94.995708 > Cell angle : beta (o) = 91.269297 94.946232 > Cell angle : gamma (o) = 95.139653 94.341771 > Cell volume : (A**3) = 838.162963 774.705976 4124,4136c4123,4135 < Kinetic energy (eV) = 1.299489 1.360799 < Potential energy (eV) = -1531.306746 -1534.364087 < Total energy (eV) = -1530.007257 -1533.003288 < Temperature (K) = 287.236662 300.788492 < C/S temperature (K) = 0.509858 0.679825 < Pressure (GPa) = 2.109988 -0.091815 < Cell parameter : a (A) = 9.518827 9.226521 < Cell parameter : b (A) = 8.802177 9.205104 < Cell parameter : c (A) = 9.295513 9.249485 < Cell angle : alpha (o) = 92.984203 94.956855 < Cell angle : beta (o) = 92.246483 94.889544 < Cell angle : gamma (o) = 96.451423 94.398422 < Cell volume : (A**3) = 772.059306 774.714466 --- > Kinetic energy (eV) = 1.298048 1.360802 > Potential energy (eV) = -1531.230946 -1534.331935 > Total energy (eV) = -1529.932898 -1532.971133 > Temperature (K) = 286.918177 300.789303 > C/S temperature (K) = 0.508994 0.681269 > Pressure (GPa) = 2.118951 -0.092933 > Cell parameter : a (A) = 9.515673 9.226603 > Cell parameter : b (A) = 8.802187 9.205954 > Cell parameter : c (A) = 9.300199 9.248243 > Cell angle : alpha (o) = 92.939252 94.961434 > Cell angle : beta (o) = 92.237350 94.901084 > Cell angle : gamma (o) = 96.407300 94.376197 > Cell volume : (A**3) = 772.302120 774.665912 4139,4151c4138,4150 < Kinetic energy (eV) = 1.380597 1.361123 < Potential energy (eV) = -1535.151288 -1534.376992 < Total energy (eV) = -1533.770691 -1533.015869 < Temperature (K) = 305.164774 300.860235 < C/S temperature (K) = 0.529493 0.677361 < Pressure (GPa) = 7.648974 0.029619 < Cell parameter : a (A) = 9.283247 9.227451 < Cell parameter : b (A) = 8.777449 9.198093 < Cell parameter : c (A) = 9.055826 9.246310 < Cell angle : alpha (o) = 93.217609 94.928343 < Cell angle : beta (o) = 94.368695 94.881006 < Cell angle : gamma (o) = 97.396695 94.447574 < Cell volume : (A**3) = 728.007495 773.948778 --- > Kinetic energy (eV) = 1.380979 1.361133 > Potential energy (eV) = -1535.105468 -1534.344616 > Total energy (eV) = -1533.724488 -1532.983483 > Temperature (K) = 305.249239 300.862417 > C/S temperature (K) = 0.526963 0.678739 > Pressure (GPa) = 7.740971 0.029888 > Cell parameter : a (A) = 9.277961 9.227445 > Cell parameter : b (A) = 8.776042 9.198906 > Cell parameter : c (A) = 9.056664 9.245102 > Cell angle : alpha (o) = 93.172812 94.932112 > Cell angle : beta (o) = 94.351748 94.892078 > Cell angle : gamma (o) = 97.343074 94.424834 > Cell volume : (A**3) = 727.692119 773.895849 4154,4166c4153,4165 < Kinetic energy (eV) = 1.355946 1.361040 < Potential energy (eV) = -1537.755582 -1534.431485 < Total energy (eV) = -1536.399636 -1533.070446 < Temperature (K) = 299.715912 300.841778 < C/S temperature (K) = 0.523822 0.674884 < Pressure (GPa) = 3.845206 0.090693 < Cell parameter : a (A) = 9.226650 9.227438 < Cell parameter : b (A) = 8.959130 9.194239 < Cell parameter : c (A) = 9.120754 9.244285 < Cell angle : alpha (o) = 93.896879 94.911707 < Cell angle : beta (o) = 96.521174 94.907460 < Cell angle : gamma (o) = 97.585548 94.498187 < Cell volume : (A**3) = 739.874777 773.399198 --- > Kinetic energy (eV) = 1.355781 1.361047 > Potential energy (eV) = -1537.744856 -1534.399459 > Total energy (eV) = -1536.389075 -1533.038412 > Temperature (K) = 299.679399 300.843336 > C/S temperature (K) = 0.523275 0.676232 > Pressure (GPa) = 3.892225 0.091709 > Cell parameter : a (A) = 9.223672 9.227384 > Cell parameter : b (A) = 8.959213 9.195040 > Cell parameter : c (A) = 9.119321 9.243073 > Cell angle : alpha (o) = 93.864784 94.914897 > Cell angle : beta (o) = 96.515359 94.918260 > Cell angle : gamma (o) = 97.553253 94.475292 > Cell volume : (A**3) = 739.631345 773.343196 4169,4181c4168,4180 < Kinetic energy (eV) = 1.386327 1.361441 < Potential energy (eV) = -1537.386624 -1534.478392 < Total energy (eV) = -1536.000298 -1533.116951 < Temperature (K) = 306.431220 300.930499 < C/S temperature (K) = 0.519105 0.672412 < Pressure (GPa) = -3.281177 0.032347 < Cell parameter : a (A) = 9.259250 9.227943 < Cell parameter : b (A) = 9.256878 9.195233 < Cell parameter : c (A) = 9.319832 9.245484 < Cell angle : alpha (o) = 94.314528 94.902228 < Cell angle : beta (o) = 97.772100 94.952931 < Cell angle : gamma (o) = 97.004037 94.537962 < Cell volume : (A**3) = 782.150271 773.538104 --- > Kinetic energy (eV) = 1.385249 1.361431 > Potential energy (eV) = -1537.401805 -1534.447115 > Total energy (eV) = -1536.016556 -1533.085684 > Temperature (K) = 306.192872 300.928249 > C/S temperature (K) = 0.518717 0.673731 > Pressure (GPa) = -3.324390 0.032559 > Cell parameter : a (A) = 9.260808 9.227914 > Cell parameter : b (A) = 9.259610 9.196065 > Cell parameter : c (A) = 9.317950 9.244262 > Cell angle : alpha (o) = 94.304311 94.905206 > Cell angle : beta (o) = 97.787729 94.963807 > Cell angle : gamma (o) = 97.005558 94.515455 > Cell volume : (A**3) = 782.333274 773.485896 4184,4196c4183,4195 < Kinetic energy (eV) = 1.384899 1.361808 < Potential energy (eV) = -1535.589429 -1534.495752 < Total energy (eV) = -1534.204530 -1533.133945 < Temperature (K) = 306.115644 301.011517 < C/S temperature (K) = 0.490284 0.669566 < Pressure (GPa) = -5.150082 -0.049324 < Cell parameter : a (A) = 9.187258 9.227307 < Cell parameter : b (A) = 9.454524 9.199284 < Cell parameter : c (A) = 9.376750 9.247535 < Cell angle : alpha (o) = 94.077948 94.889348 < Cell angle : beta (o) = 97.816126 94.997668 < Cell angle : gamma (o) = 95.904087 94.559308 < Cell volume : (A**3) = 799.629633 773.945784 --- > Kinetic energy (eV) = 1.384673 1.361794 > Potential energy (eV) = -1535.637597 -1534.465716 > Total energy (eV) = -1534.252924 -1533.103922 > Temperature (K) = 306.065617 301.008520 > C/S temperature (K) = 0.489048 0.670846 > Pressure (GPa) = -5.211128 -0.050078 > Cell parameter : a (A) = 9.191282 9.227342 > Cell parameter : b (A) = 9.457424 9.200149 > Cell parameter : c (A) = 9.374366 9.246295 > Cell angle : alpha (o) = 94.087616 94.892431 > Cell angle : beta (o) = 97.850178 95.008907 > Cell angle : gamma (o) = 95.924486 94.537471 > Cell volume : (A**3) = 799.906590 773.898719 4199,4211c4198,4210 < Kinetic energy (eV) = 1.355565 1.361712 < Potential energy (eV) = -1535.113797 -1534.505261 < Total energy (eV) = -1533.758232 -1533.143549 < Temperature (K) = 299.631662 300.990289 < C/S temperature (K) = 0.490318 0.666808 < Pressure (GPa) = -0.753954 -0.061806 < Cell parameter : a (A) = 8.984361 9.223570 < Cell parameter : b (A) = 9.464107 9.203358 < Cell parameter : c (A) = 9.219217 9.247099 < Cell angle : alpha (o) = 93.389539 94.866274 < Cell angle : beta (o) = 96.971838 95.028040 < Cell angle : gamma (o) = 94.780171 94.562706 < Cell volume : (A**3) = 773.495796 773.938861 --- > Kinetic energy (eV) = 1.355185 1.361692 > Potential energy (eV) = -1535.231727 -1534.477501 > Total energy (eV) = -1533.876542 -1533.115809 > Temperature (K) = 299.547633 300.986045 > C/S temperature (K) = 0.484401 0.667977 > Pressure (GPa) = -0.754975 -0.062617 > Cell parameter : a (A) = 8.987347 9.223650 > Cell parameter : b (A) = 9.463847 9.204206 > Cell parameter : c (A) = 9.215512 9.245821 > Cell angle : alpha (o) = 93.404111 94.869534 > Cell angle : beta (o) = 97.009834 95.039690 > Cell angle : gamma (o) = 94.790197 94.541359 > Cell volume : (A**3) = 773.327812 773.889936 4214,4226c4213,4225 < Kinetic energy (eV) = 1.299466 1.360768 < Potential energy (eV) = -1535.561950 -1534.521271 < Total energy (eV) = -1534.262484 -1533.160503 < Temperature (K) = 287.231562 300.781823 < C/S temperature (K) = 0.576097 0.665434 < Pressure (GPa) = 4.492644 0.004622 < Cell parameter : a (A) = 8.822896 9.217499 < Cell parameter : b (A) = 9.404259 9.206402 < Cell parameter : c (A) = 9.032407 9.243846 < Cell angle : alpha (o) = 92.913704 94.836690 < Cell angle : beta (o) = 96.000907 95.042780 < Cell angle : gamma (o) = 94.188556 94.557037 < Cell volume : (A**3) = 742.053956 773.455756 --- > Kinetic energy (eV) = 1.299352 1.360748 > Potential energy (eV) = -1535.679886 -1534.495719 > Total energy (eV) = -1534.380534 -1533.134971 > Temperature (K) = 287.206490 300.777264 > C/S temperature (K) = 0.576414 0.666590 > Pressure (GPa) = 4.575321 0.005006 > Cell parameter : a (A) = 8.823895 9.217593 > Cell parameter : b (A) = 9.400634 9.207182 > Cell parameter : c (A) = 9.028033 9.242521 > Cell angle : alpha (o) = 92.914557 94.839913 > Cell angle : beta (o) = 96.027330 95.054655 > Cell angle : gamma (o) = 94.166963 94.535687 > Cell volume : (A**3) = 741.476674 773.398826 4229,4241c4228,4240 < Kinetic energy (eV) = 1.279376 1.359554 < Potential energy (eV) = -1538.201827 -1534.576205 < Total energy (eV) = -1536.922451 -1533.216651 < Temperature (K) = 282.790953 300.513303 < C/S temperature (K) = 0.675468 0.665584 < Pressure (GPa) = 3.565058 0.057751 < Cell parameter : a (A) = 8.856574 9.212112 < Cell parameter : b (A) = 9.409569 9.209435 < Cell parameter : c (A) = 9.013103 9.240402 < Cell angle : alpha (o) = 93.180086 94.811965 < Cell angle : beta (o) = 95.594715 95.051018 < Cell angle : gamma (o) = 94.327875 94.553617 < Cell volume : (A**3) = 743.915669 773.014859 --- > Kinetic energy (eV) = 1.279987 1.359542 > Potential energy (eV) = -1538.275554 -1534.552134 > Total energy (eV) = -1536.995566 -1533.192592 > Temperature (K) = 282.926089 300.510829 > C/S temperature (K) = 0.669311 0.666631 > Pressure (GPa) = 3.628698 0.059077 > Cell parameter : a (A) = 8.857622 9.212220 > Cell parameter : b (A) = 9.405631 9.210144 > Cell parameter : c (A) = 9.010142 9.239053 > Cell angle : alpha (o) = 93.160084 94.814841 > Cell angle : beta (o) = 95.606093 95.062885 > Cell angle : gamma (o) = 94.276526 94.531819 > Cell volume : (A**3) = 743.503880 772.952633 4244,4256c4243,4255 < Kinetic energy (eV) = 1.381134 1.359871 < Potential energy (eV) = -1539.962681 -1534.655418 < Total energy (eV) = -1538.581546 -1533.295547 < Temperature (K) = 305.283503 300.583453 < C/S temperature (K) = 0.641530 0.665230 < Pressure (GPa) = -1.331779 0.035169 < Cell parameter : a (A) = 9.050225 9.209731 < Cell parameter : b (A) = 9.446512 9.212921 < Cell parameter : c (A) = 9.151067 9.239089 < Cell angle : alpha (o) = 94.030374 94.800471 < Cell angle : beta (o) = 95.800264 95.062036 < Cell angle : gamma (o) = 94.850868 94.557988 < Cell volume : (A**3) = 773.103290 773.016160 --- > Kinetic energy (eV) = 1.382681 1.359883 > Potential energy (eV) = -1539.982703 -1534.631996 > Total energy (eV) = -1538.600021 -1533.272113 > Temperature (K) = 305.625422 300.586043 > C/S temperature (K) = 0.640764 0.666250 > Pressure (GPa) = -1.365347 0.035885 > Cell parameter : a (A) = 9.053317 9.209883 > Cell parameter : b (A) = 9.445088 9.213599 > Cell parameter : c (A) = 9.150679 9.237753 > Cell angle : alpha (o) = 93.997595 94.802822 > Cell angle : beta (o) = 95.805510 95.073806 > Cell angle : gamma (o) = 94.790037 94.535616 > Cell volume : (A**3) = 773.322092 772.958066 4259,4271c4258,4270 < Kinetic energy (eV) = 1.432756 1.360927 < Potential energy (eV) = -1538.791808 -1534.715365 < Total energy (eV) = -1537.359052 -1533.354438 < Temperature (K) = 316.693833 300.816936 < C/S temperature (K) = 0.566527 0.663799 < Pressure (GPa) = -3.427533 -0.015897 < Cell parameter : a (A) = 9.246246 9.210260 < Cell parameter : b (A) = 9.379155 9.215330 < Cell parameter : c (A) = 9.278714 9.239663 < Cell angle : alpha (o) = 94.788678 94.800300 < Cell angle : beta (o) = 96.064996 95.076572 < Cell angle : gamma (o) = 95.243499 94.567923 < Cell volume : (A**3) = 793.283736 773.309893 --- > Kinetic energy (eV) = 1.431638 1.360923 > Potential energy (eV) = -1538.779805 -1534.692109 > Total energy (eV) = -1537.348167 -1533.331186 > Temperature (K) = 316.446789 300.815909 > C/S temperature (K) = 0.575689 0.664938 > Pressure (GPa) = -3.510783 -0.016432 > Cell parameter : a (A) = 9.250467 9.210471 > Cell parameter : b (A) = 9.379965 9.216010 > Cell parameter : c (A) = 9.279638 9.238360 > Cell angle : alpha (o) = 94.757021 94.802159 > Cell angle : beta (o) = 96.075219 95.088319 > Cell angle : gamma (o) = 95.192436 94.545135 > Cell volume : (A**3) = 793.891102 773.261443 4274,4286c4273,4285 < Kinetic energy (eV) = 1.398624 1.361466 < Potential energy (eV) = -1536.462148 -1534.740319 < Total energy (eV) = -1535.063524 -1533.378853 < Temperature (K) = 309.149438 300.935972 < C/S temperature (K) = 0.547709 0.662141 < Pressure (GPa) = -1.203047 -0.033024 < Cell parameter : a (A) = 9.348997 9.212242 < Cell parameter : b (A) = 9.168098 9.214656 < Cell parameter : c (A) = 9.287933 9.240353 < Cell angle : alpha (o) = 94.928854 94.802136 < Cell angle : beta (o) = 95.909861 95.088476 < Cell angle : gamma (o) = 95.254480 94.577731 < Cell volume : (A**3) = 784.871461 773.475058 --- > Kinetic energy (eV) = 1.398042 1.361453 > Potential energy (eV) = -1536.472462 -1534.717542 > Total energy (eV) = -1535.074420 -1533.356089 > Temperature (K) = 309.020715 300.933121 > C/S temperature (K) = 0.538736 0.663135 > Pressure (GPa) = -1.238501 -0.034071 > Cell parameter : a (A) = 9.351049 9.212480 > Cell parameter : b (A) = 9.168632 9.215333 > Cell parameter : c (A) = 9.287871 9.239068 > Cell angle : alpha (o) = 94.907879 94.803669 > Cell angle : beta (o) = 95.930697 95.100353 > Cell angle : gamma (o) = 95.217069 94.554734 > Cell volume : (A**3) = 785.132426 773.431029 4289,4301c4288,4300 < Kinetic energy (eV) = 1.373351 1.361633 < Potential energy (eV) = -1533.330318 -1534.720460 < Total energy (eV) = -1531.956967 -1533.358827 < Temperature (K) = 303.562955 300.972972 < C/S temperature (K) = 0.537275 0.660382 < Pressure (GPa) = 2.367655 0.000012 < Cell parameter : a (A) = 9.400453 9.214893 < Cell parameter : b (A) = 8.929233 9.210636 < Cell parameter : c (A) = 9.244316 9.240408 < Cell angle : alpha (o) = 94.483466 94.797648 < Cell angle : beta (o) = 95.451339 95.093587 < Cell angle : gamma (o) = 94.985366 94.583472 < Cell volume : (A**3) = 766.597572 773.378192 --- > Kinetic energy (eV) = 1.373047 1.361616 > Potential energy (eV) = -1533.387734 -1534.698813 > Total energy (eV) = -1532.014687 -1533.337196 > Temperature (K) = 303.495887 300.969216 > C/S temperature (K) = 0.531208 0.661277 > Pressure (GPa) = 2.422693 -0.000297 > Cell parameter : a (A) = 9.398408 9.215098 > Cell parameter : b (A) = 8.928268 9.211290 > Cell parameter : c (A) = 9.242685 9.239119 > Cell angle : alpha (o) = 94.473314 94.799016 > Cell angle : beta (o) = 95.479696 95.105696 > Cell angle : gamma (o) = 94.953122 94.560345 > Cell volume : (A**3) = 766.226751 773.329560 4304,4316c4303,4315 < Kinetic energy (eV) = 1.330847 1.361206 < Potential energy (eV) = -1531.646544 -1534.677767 < Total energy (eV) = -1530.315697 -1533.316561 < Temperature (K) = 294.168060 300.878459 < C/S temperature (K) = 0.488589 0.657996 < Pressure (GPa) = 2.389586 0.033201 < Cell parameter : a (A) = 9.483534 9.218624 < Cell parameter : b (A) = 8.806611 9.205024 < Cell parameter : c (A) = 9.275671 9.240898 < Cell angle : alpha (o) = 93.874315 94.784824 < Cell angle : beta (o) = 95.176726 95.094742 < Cell angle : gamma (o) = 94.747188 94.585746 < Cell volume : (A**3) = 766.676613 773.285115 --- > Kinetic energy (eV) = 1.330797 1.361188 > Potential energy (eV) = -1531.756557 -1534.657948 > Total energy (eV) = -1530.425759 -1533.296760 > Temperature (K) = 294.157062 300.874603 > C/S temperature (K) = 0.490551 0.658906 > Pressure (GPa) = 2.461513 0.033895 > Cell parameter : a (A) = 9.478825 9.218761 > Cell parameter : b (A) = 8.805502 9.205654 > Cell parameter : c (A) = 9.274251 9.239607 > Cell angle : alpha (o) = 93.868265 94.786089 > Cell angle : beta (o) = 95.203153 95.107050 > Cell angle : gamma (o) = 94.709729 94.562420 > Cell volume : (A**3) = 766.098947 773.229135 4319,4331c4318,4330 < Kinetic energy (eV) = 1.314105 1.360560 < Potential energy (eV) = -1532.791945 -1534.651934 < Total energy (eV) = -1531.477839 -1533.291373 < Temperature (K) = 290.467443 300.735842 < C/S temperature (K) = 0.553331 0.656562 < Pressure (GPa) = -1.204284 0.015474 < Cell parameter : a (A) = 9.576779 9.223531 < Cell parameter : b (A) = 8.819240 9.199739 < Cell parameter : c (A) = 9.393986 9.242995 < Cell angle : alpha (o) = 93.499386 94.767215 < Cell angle : beta (o) = 95.406563 95.099013 < Cell angle : gamma (o) = 94.772262 94.588301 < Cell volume : (A**3) = 785.247923 773.448989 --- > Kinetic energy (eV) = 1.314689 1.360551 > Potential energy (eV) = -1532.918452 -1534.634119 > Total energy (eV) = -1531.603763 -1533.273568 > Temperature (K) = 290.596561 300.733808 > C/S temperature (K) = 0.552413 0.657447 > Pressure (GPa) = -1.199120 0.016198 > Cell parameter : a (A) = 9.572206 9.223603 > Cell parameter : b (A) = 8.819882 9.200369 > Cell parameter : c (A) = 9.394468 9.241728 > Cell angle : alpha (o) = 93.490047 94.768335 > Cell angle : beta (o) = 95.420779 95.111347 > Cell angle : gamma (o) = 94.726669 94.564670 > Cell volume : (A**3) = 785.015876 773.390597 4334,4346c4333,4345 < Kinetic energy (eV) = 1.335949 1.360228 < Potential energy (eV) = -1535.582091 -1534.664503 < Total energy (eV) = -1534.246143 -1533.304276 < Temperature (K) = 295.295711 300.662327 < C/S temperature (K) = 0.647513 0.656440 < Pressure (GPa) = -3.353031 -0.030215 < Cell parameter : a (A) = 9.560165 9.228080 < Cell parameter : b (A) = 8.866816 9.195240 < Cell parameter : c (A) = 9.478414 9.246177 < Cell angle : alpha (o) = 93.450009 94.749415 < Cell angle : beta (o) = 95.989485 95.111047 < Cell angle : gamma (o) = 95.059956 94.594675 < Cell volume : (A**3) = 794.013827 773.726892 --- > Kinetic energy (eV) = 1.336448 1.360225 > Potential energy (eV) = -1535.671799 -1534.648142 > Total energy (eV) = -1534.335351 -1533.287917 > Temperature (K) = 295.406008 300.661810 > C/S temperature (K) = 0.634217 0.657133 > Pressure (GPa) = -3.398879 -0.030136 > Cell parameter : a (A) = 9.557074 9.228109 > Cell parameter : b (A) = 8.869475 9.195898 > Cell parameter : c (A) = 9.479956 9.244947 > Cell angle : alpha (o) = 93.433783 94.750300 > Cell angle : beta (o) = 95.985880 95.123165 > Cell angle : gamma (o) = 95.014818 94.570753 > Cell volume : (A**3) = 794.205771 773.671883 4349,4361c4348,4360 < Kinetic energy (eV) = 1.359182 1.360214 < Potential energy (eV) = -1538.606604 -1534.717065 < Total energy (eV) = -1537.247421 -1533.356851 < Temperature (K) = 300.431175 300.659245 < C/S temperature (K) = 0.702218 0.657051 < Pressure (GPa) = -0.972255 -0.043504 < Cell parameter : a (A) = 9.378484 9.230085 < Cell parameter : b (A) = 8.882446 9.191070 < Cell parameter : c (A) = 9.431213 9.248644 < Cell angle : alpha (o) = 93.522196 94.733052 < Cell angle : beta (o) = 96.432853 95.128671 < Cell angle : gamma (o) = 95.493423 94.606658 < Cell volume : (A**3) = 775.053597 773.744581 --- > Kinetic energy (eV) = 1.359005 1.360209 > Potential energy (eV) = -1538.662265 -1534.701664 > Total energy (eV) = -1537.303260 -1533.341454 > Temperature (K) = 300.392001 300.658213 > C/S temperature (K) = 0.686238 0.657521 > Pressure (GPa) = -1.006502 -0.043880 > Cell parameter : a (A) = 9.376387 9.230086 > Cell parameter : b (A) = 8.885872 9.191764 > Cell parameter : c (A) = 9.431268 9.247432 > Cell angle : alpha (o) = 93.501781 94.733653 > Cell angle : beta (o) = 96.413962 95.140376 > Cell angle : gamma (o) = 95.462825 94.582647 > Cell volume : (A**3) = 775.278159 773.693300 4364,4376c4363,4375 < Kinetic energy (eV) = 1.395738 1.360681 < Potential energy (eV) = -1539.215711 -1534.776257 < Total energy (eV) = -1537.819974 -1533.415576 < Temperature (K) = 308.511328 300.762562 < C/S temperature (K) = 0.635251 0.656764 < Pressure (GPa) = 3.378102 0.000049 < Cell parameter : a (A) = 9.141657 9.228922 < Cell parameter : b (A) = 8.936262 9.187717 < Cell parameter : c (A) = 9.304636 9.249380 < Cell angle : alpha (o) = 93.470936 94.716445 < Cell angle : beta (o) = 96.283618 95.143867 < Cell angle : gamma (o) = 95.992584 94.624894 < Cell volume : (A**3) = 749.427299 773.424617 --- > Kinetic energy (eV) = 1.396112 1.360682 > Potential energy (eV) = -1539.232668 -1534.761282 > Total energy (eV) = -1537.836555 -1533.400601 > Temperature (K) = 308.594151 300.762633 > C/S temperature (K) = 0.638292 0.657268 > Pressure (GPa) = 3.398121 -0.000086 > Cell parameter : a (A) = 9.139904 9.228900 > Cell parameter : b (A) = 8.939350 9.188443 > Cell parameter : c (A) = 9.302110 9.248151 > Cell angle : alpha (o) = 93.455139 94.716831 > Cell angle : beta (o) = 96.258149 95.155083 > Cell angle : gamma (o) = 95.982449 94.601066 > Cell volume : (A**3) = 749.408662 773.373766 4379,4391c4378,4390 < Kinetic energy (eV) = 1.406716 1.361279 < Potential energy (eV) = -1537.136162 -1534.806906 < Total energy (eV) = -1535.729446 -1533.445626 < Temperature (K) = 310.937966 300.894710 < C/S temperature (K) = 0.532177 0.655146 < Pressure (GPa) = 3.623850 0.047111 < Cell parameter : a (A) = 9.005708 9.226023 < Cell parameter : b (A) = 9.137452 9.187064 < Cell parameter : c (A) = 9.233418 9.249173 < Cell angle : alpha (o) = 93.330467 94.698446 < Cell angle : beta (o) = 95.487454 95.148330 < Cell angle : gamma (o) = 96.476424 94.648940 < Cell volume : (A**3) = 749.677476 773.116213 --- > Kinetic energy (eV) = 1.406752 1.361280 > Potential energy (eV) = -1537.128303 -1534.792023 > Total energy (eV) = -1535.721551 -1533.430743 > Temperature (K) = 310.945895 300.894883 > C/S temperature (K) = 0.544789 0.655807 > Pressure (GPa) = 3.661720 0.047470 > Cell parameter : a (A) = 9.004602 9.225987 > Cell parameter : b (A) = 9.140132 9.187816 > Cell parameter : c (A) = 9.230002 9.247915 > Cell angle : alpha (o) = 93.329103 94.698808 > Cell angle : beta (o) = 95.463322 95.159086 > Cell angle : gamma (o) = 96.477744 94.625438 > Cell volume : (A**3) = 749.559922 773.064495 4394,4406c4393,4405 < Kinetic energy (eV) = 1.381680 1.361541 < Potential energy (eV) = -1533.295394 -1534.787527 < Total energy (eV) = -1531.913714 -1533.425986 < Temperature (K) = 305.404066 300.952522 < C/S temperature (K) = 0.509822 0.653283 < Pressure (GPa) = -0.547409 0.037808 < Cell parameter : a (A) = 8.990679 9.223005 < Cell parameter : b (A) = 9.453026 9.190474 < Cell parameter : c (A) = 9.266906 9.249401 < Cell angle : alpha (o) = 93.473992 94.682747 < Cell angle : beta (o) = 94.429819 95.139118 < Cell angle : gamma (o) = 96.785666 94.676334 < Cell volume : (A**3) = 777.796957 773.176222 --- > Kinetic energy (eV) = 1.381174 1.361535 > Potential energy (eV) = -1533.300901 -1534.772906 > Total energy (eV) = -1531.919727 -1533.411371 > Temperature (K) = 305.292310 300.951261 > C/S temperature (K) = 0.506331 0.653891 > Pressure (GPa) = -0.549669 0.038110 > Cell parameter : a (A) = 8.990724 9.222971 > Cell parameter : b (A) = 9.455378 9.191246 > Cell parameter : c (A) = 9.265054 9.248135 > Cell angle : alpha (o) = 93.490773 94.683321 > Cell angle : beta (o) = 94.408653 95.149466 > Cell angle : gamma (o) = 96.782149 94.653088 > Cell volume : (A**3) = 777.853338 773.125890 4409,4421c4408,4420 < Kinetic energy (eV) = 1.357389 1.361488 < Potential energy (eV) = -1529.418651 -1534.719567 < Total energy (eV) = -1528.061262 -1533.358079 < Temperature (K) = 300.034777 300.940905 < C/S temperature (K) = 0.454665 0.650768 < Pressure (GPa) = -3.669046 -0.010265 < Cell parameter : a (A) = 8.982757 9.219964 < Cell parameter : b (A) = 9.697311 9.196890 < Cell parameter : c (A) = 9.327638 9.250391 < Cell angle : alpha (o) = 94.259531 94.677390 < Cell angle : beta (o) = 93.561330 95.119146 < Cell angle : gamma (o) = 96.784191 94.703015 < Cell volume : (A**3) = 802.535285 773.547856 --- > Kinetic energy (eV) = 1.357259 1.361481 > Potential energy (eV) = -1529.447223 -1534.705492 > Total energy (eV) = -1528.089964 -1533.344011 > Temperature (K) = 300.006057 300.939296 > C/S temperature (K) = 0.451613 0.651330 > Pressure (GPa) = -3.703837 -0.010424 > Cell parameter : a (A) = 8.983476 9.219939 > Cell parameter : b (A) = 9.698507 9.197667 > Cell parameter : c (A) = 9.328070 9.249147 > Cell angle : alpha (o) = 94.290598 94.678350 > Cell angle : beta (o) = 93.539330 95.129084 > Cell angle : gamma (o) = 96.763401 94.679801 > Cell volume : (A**3) = 802.757896 773.500979 4424,4436c4423,4435 < Kinetic energy (eV) = 1.331094 1.361108 < Potential energy (eV) = -1529.026538 -1534.648404 < Total energy (eV) = -1527.695444 -1533.287296 < Temperature (K) = 294.222672 300.856927 < C/S temperature (K) = 0.354040 0.647059 < Pressure (GPa) = -2.755710 -0.044672 < Cell parameter : a (A) = 8.893233 9.215880 < Cell parameter : b (A) = 9.714509 9.203360 < Cell parameter : c (A) = 9.332889 9.251422 < Cell angle : alpha (o) = 95.701466 94.690191 < Cell angle : beta (o) = 93.088063 95.093757 < Cell angle : gamma (o) = 96.432731 94.724637 < Cell volume : (A**3) = 795.535346 773.822700 --- > Kinetic energy (eV) = 1.331429 1.361105 > Potential energy (eV) = -1529.069178 -1534.635038 > Total energy (eV) = -1527.737749 -1533.273933 > Temperature (K) = 294.296687 300.856263 > C/S temperature (K) = 0.350160 0.647566 > Pressure (GPa) = -2.775548 -0.045080 > Cell parameter : a (A) = 8.893466 9.215858 > Cell parameter : b (A) = 9.713396 9.204113 > Cell parameter : c (A) = 9.334223 9.250210 > Cell angle : alpha (o) = 95.739331 94.691612 > Cell angle : beta (o) = 93.060410 95.103226 > Cell angle : gamma (o) = 96.391947 94.701203 > Cell volume : (A**3) = 795.615119 773.777406 4439,4451c4438,4450 < Kinetic energy (eV) = 1.320628 1.360608 < Potential energy (eV) = -1531.620908 -1534.611027 < Total energy (eV) = -1530.300280 -1533.250419 < Temperature (K) = 291.909166 300.746461 < C/S temperature (K) = 0.360935 0.643527 < Pressure (GPa) = 1.179748 -0.031298 < Cell parameter : a (A) = 8.769738 9.210372 < Cell parameter : b (A) = 9.530790 9.207402 < Cell parameter : c (A) = 9.299317 9.252013 < Cell angle : alpha (o) = 97.393963 94.723571 < Cell angle : beta (o) = 92.909770 95.066795 < Cell angle : gamma (o) = 95.753539 94.737339 < Cell volume : (A**3) = 765.316203 773.717681 --- > Kinetic energy (eV) = 1.321444 1.360616 > Potential energy (eV) = -1531.635966 -1534.598013 > Total energy (eV) = -1530.314522 -1533.237397 > Temperature (K) = 292.089565 300.748032 > C/S temperature (K) = 0.365569 0.644084 > Pressure (GPa) = 1.211180 -0.031346 > Cell parameter : a (A) = 8.769276 9.210345 > Cell parameter : b (A) = 9.527635 9.208108 > Cell parameter : c (A) = 9.299790 9.250822 > Cell angle : alpha (o) = 97.431737 94.725441 > Cell angle : beta (o) = 92.873166 95.075694 > Cell angle : gamma (o) = 95.700840 94.713544 > Cell volume : (A**3) = 765.100934 773.670289 4454,4466c4453,4465 < Kinetic energy (eV) = 1.370835 1.360733 < Potential energy (eV) = -1534.288582 -1534.607095 < Total energy (eV) = -1532.917747 -1533.246362 < Temperature (K) = 303.006947 300.774028 < C/S temperature (K) = 0.502331 0.641805 < Pressure (GPa) = 3.921437 0.016075 < Cell parameter : a (A) = 8.753550 9.204801 < Cell parameter : b (A) = 9.308431 9.208634 < Cell parameter : c (A) = 9.302970 9.252635 < Cell angle : alpha (o) = 98.655971 94.771527 < Cell angle : beta (o) = 92.688112 95.037786 < Cell angle : gamma (o) = 94.884139 94.739130 < Cell volume : (A**3) = 745.294535 773.371057 --- > Kinetic energy (eV) = 1.371778 1.360752 > Potential energy (eV) = -1534.255410 -1534.593834 > Total energy (eV) = -1532.883632 -1533.233083 > Temperature (K) = 303.215368 300.778122 > C/S temperature (K) = 0.495940 0.642278 > Pressure (GPa) = 3.968517 0.016599 > Cell parameter : a (A) = 8.753879 9.204778 > Cell parameter : b (A) = 9.305408 9.209294 > Cell parameter : c (A) = 9.302103 9.251448 > Cell angle : alpha (o) = 98.689848 94.773787 > Cell angle : beta (o) = 92.641772 95.046012 > Cell angle : gamma (o) = 94.834008 94.715013 > Cell volume : (A**3) = 745.039873 773.321137 4469,4481c4468,4480 < Kinetic energy (eV) = 1.402817 1.361240 < Potential energy (eV) = -1535.658396 -1534.619761 < Total energy (eV) = -1534.255579 -1533.258521 < Temperature (K) = 310.076133 300.886102 < C/S temperature (K) = 0.560030 0.640820 < Pressure (GPa) = 1.994926 0.039713 < Cell parameter : a (A) = 8.937809 9.201584 < Cell parameter : b (A) = 9.173042 9.208206 < Cell parameter : c (A) = 9.357981 9.253904 < Cell angle : alpha (o) = 98.939013 94.821738 < Cell angle : beta (o) = 92.117067 95.002597 < Cell angle : gamma (o) = 94.185123 94.732455 < Cell volume : (A**3) = 754.984052 773.149527 --- > Kinetic energy (eV) = 1.402227 1.361251 > Potential energy (eV) = -1535.603088 -1534.605994 > Total energy (eV) = -1534.200861 -1533.244743 > Temperature (K) = 309.945857 300.888577 > C/S temperature (K) = 0.552612 0.641197 > Pressure (GPa) = 1.989166 0.040148 > Cell parameter : a (A) = 8.940448 9.201593 > Cell parameter : b (A) = 9.172279 9.208848 > Cell parameter : c (A) = 9.356315 9.252711 > Cell angle : alpha (o) = 98.969798 94.824341 > Cell angle : beta (o) = 92.064744 95.010093 > Cell angle : gamma (o) = 94.147842 94.708180 > Cell volume : (A**3) = 755.017815 773.100615 4484,4496c4483,4495 < Kinetic energy (eV) = 1.397955 1.361677 < Potential energy (eV) = -1533.982880 -1534.612179 < Total energy (eV) = -1532.584925 -1533.250502 < Temperature (K) = 309.001544 300.982714 < C/S temperature (K) = 0.460943 0.638678 < Pressure (GPa) = -1.648356 0.018312 < Cell parameter : a (A) = 9.262951 9.202315 < Cell parameter : b (A) = 9.111673 9.207056 < Cell parameter : c (A) = 9.378497 9.255387 < Cell angle : alpha (o) = 98.260284 94.862673 < Cell angle : beta (o) = 91.324924 94.958815 < Cell angle : gamma (o) = 94.045802 94.724280 < Cell volume : (A**3) = 780.946749 773.242351 --- > Kinetic energy (eV) = 1.397649 1.361685 > Potential energy (eV) = -1533.911753 -1534.597729 > Total energy (eV) = -1532.514105 -1533.236045 > Temperature (K) = 308.933728 300.984352 > C/S temperature (K) = 0.455423 0.638986 > Pressure (GPa) = -1.691204 0.018205 > Cell parameter : a (A) = 9.267286 9.202375 > Cell parameter : b (A) = 9.113191 9.207709 > Cell parameter : c (A) = 9.376295 9.254183 > Cell angle : alpha (o) = 98.292037 94.865623 > Cell angle : beta (o) = 91.275107 94.965629 > Cell angle : gamma (o) = 94.019439 94.699981 > Cell volume : (A**3) = 781.244858 773.197571 4499,4511c4498,4510 < Kinetic energy (eV) = 1.387810 1.361985 < Potential energy (eV) = -1529.954420 -1534.557382 < Total energy (eV) = -1528.566609 -1533.195398 < Temperature (K) = 306.759116 301.050672 < C/S temperature (K) = 0.395058 0.635812 < Pressure (GPa) = -2.576487 -0.012523 < Cell parameter : a (A) = 9.564017 9.206570 < Cell parameter : b (A) = 9.043258 9.205129 < Cell parameter : c (A) = 9.290120 9.255796 < Cell angle : alpha (o) = 97.142126 94.889490 < Cell angle : beta (o) = 90.905159 94.911125 < Cell angle : gamma (o) = 94.542402 94.722141 < Cell volume : (A**3) = 794.495493 773.492388 --- > Kinetic energy (eV) = 1.387373 1.361987 > Potential energy (eV) = -1529.908558 -1534.542563 > Total energy (eV) = -1528.521185 -1533.180576 > Temperature (K) = 306.662440 301.051153 > C/S temperature (K) = 0.390410 0.636061 > Pressure (GPa) = -2.605727 -0.012970 > Cell parameter : a (A) = 9.567519 9.206671 > Cell parameter : b (A) = 9.045387 9.205800 > Cell parameter : c (A) = 9.287166 9.254571 > Cell angle : alpha (o) = 97.176893 94.892815 > Cell angle : beta (o) = 90.865510 94.917392 > Cell angle : gamma (o) = 94.517003 94.697828 > Cell volume : (A**3) = 794.702325 773.450568 4514,4526c4513,4525 < Kinetic energy (eV) = 1.338715 1.361714 < Potential energy (eV) = -1527.671169 -1534.477310 < Total energy (eV) = -1526.332454 -1533.115596 < Temperature (K) = 295.907118 300.990863 < C/S temperature (K) = 0.397135 0.633037 < Pressure (GPa) = -0.752881 -0.021266 < Cell parameter : a (A) = 9.716710 9.212502 < Cell parameter : b (A) = 8.944478 9.202098 < Cell parameter : c (A) = 9.142658 9.254480 < Cell angle : alpha (o) = 96.148898 94.904134 < Cell angle : beta (o) = 91.433368 94.870686 < Cell angle : gamma (o) = 95.406397 94.730097 < Cell volume : (A**3) = 786.015902 773.638010 --- > Kinetic energy (eV) = 1.338038 1.361708 > Potential energy (eV) = -1527.703334 -1534.463037 > Total energy (eV) = -1526.365297 -1533.101328 > Temperature (K) = 295.757453 300.989599 > C/S temperature (K) = 0.391882 0.633222 > Pressure (GPa) = -0.740489 -0.021573 > Cell parameter : a (A) = 9.717207 9.212608 > Cell parameter : b (A) = 8.945765 9.202776 > Cell parameter : c (A) = 9.139092 9.253228 > Cell angle : alpha (o) = 96.184755 94.907837 > Cell angle : beta (o) = 91.406226 94.876565 > Cell angle : gamma (o) = 95.372850 94.705677 > Cell volume : (A**3) = 785.866287 773.594937 4529,4541c4528,4540 < Kinetic energy (eV) = 1.281136 1.360788 < Potential energy (eV) = -1529.812367 -1534.423690 < Total energy (eV) = -1528.531231 -1533.062902 < Temperature (K) = 283.179997 300.786140 < C/S temperature (K) = 0.433283 0.630741 < Pressure (GPa) = 1.065421 -0.009195 < Cell parameter : a (A) = 9.707425 9.218191 < Cell parameter : b (A) = 8.862886 9.198199 < Cell parameter : c (A) = 9.069679 9.252356 < Cell angle : alpha (o) = 95.576397 94.911861 < Cell angle : beta (o) = 93.000313 94.849187 < Cell angle : gamma (o) = 96.140546 94.746309 < Cell volume : (A**3) = 770.615063 773.603264 --- > Kinetic energy (eV) = 1.280766 1.360778 > Potential energy (eV) = -1529.904374 -1534.410638 > Total energy (eV) = -1528.623607 -1533.049860 > Temperature (K) = 283.098284 300.783951 > C/S temperature (K) = 0.433443 0.630926 > Pressure (GPa) = 1.109591 -0.009005 > Cell parameter : a (A) = 9.704946 9.218267 > Cell parameter : b (A) = 8.863380 9.198875 > Cell parameter : c (A) = 9.066461 9.251081 > Cell angle : alpha (o) = 95.609828 94.915906 > Cell angle : beta (o) = 92.983100 94.854801 > Cell angle : gamma (o) = 96.095616 94.721653 > Cell volume : (A**3) = 770.224170 773.556192 4544,4556c4543,4555 < Kinetic energy (eV) = 1.309114 1.360201 < Potential energy (eV) = -1534.031912 -1534.419238 < Total energy (eV) = -1532.722798 -1533.059037 < Temperature (K) = 289.364166 300.656345 < C/S temperature (K) = 0.362328 0.627691 < Pressure (GPa) = 1.114651 0.003491 < Cell parameter : a (A) = 9.579136 9.222293 < Cell parameter : b (A) = 8.841441 9.194145 < Cell parameter : c (A) = 9.152849 9.251225 < Cell angle : alpha (o) = 95.380568 94.917188 < Cell angle : beta (o) = 95.086207 94.851881 < Cell angle : gamma (o) = 96.175042 94.762545 < Cell volume : (A**3) = 763.464670 773.488053 --- > Kinetic energy (eV) = 1.309984 1.360201 > Potential energy (eV) = -1534.108540 -1534.407205 > Total energy (eV) = -1532.798556 -1533.047004 > Temperature (K) = 289.556512 300.656367 > C/S temperature (K) = 0.347439 0.627704 > Pressure (GPa) = 1.149652 0.004080 > Cell parameter : a (A) = 9.575596 9.222327 > Cell parameter : b (A) = 8.842484 9.194825 > Cell parameter : c (A) = 9.151140 9.249945 > Cell angle : alpha (o) = 95.407939 94.921498 > Cell angle : beta (o) = 95.073845 94.857290 > Cell angle : gamma (o) = 96.122727 94.737575 > Cell volume : (A**3) = 763.190486 773.438400 4559,4571c4558,4570 < Kinetic energy (eV) = 1.405545 1.360710 < Potential energy (eV) = -1535.938043 -1534.436303 < Total energy (eV) = -1534.532498 -1533.075593 < Temperature (K) = 310.679164 300.768961 < C/S temperature (K) = 0.435052 0.625526 < Pressure (GPa) = 0.405267 0.007995 < Cell parameter : a (A) = 9.374705 9.224005 < Cell parameter : b (A) = 8.888721 9.190714 < Cell parameter : c (A) = 9.342643 9.252253 < Cell angle : alpha (o) = 95.182991 94.920174 < Cell angle : beta (o) = 96.809359 94.873875 < Cell angle : gamma (o) = 95.328980 94.768909 < Cell volume : (A**3) = 765.626911 773.399725 --- > Kinetic energy (eV) = 1.406907 1.360726 > Potential energy (eV) = -1535.944472 -1534.424478 > Total energy (eV) = -1534.537565 -1533.063752 > Temperature (K) = 310.980302 300.772366 > C/S temperature (K) = 0.424088 0.625416 > Pressure (GPa) = 0.396968 0.008481 > Cell parameter : a (A) = 9.372117 9.224010 > Cell parameter : b (A) = 8.891679 9.191419 > Cell parameter : c (A) = 9.342726 9.250988 > Cell angle : alpha (o) = 95.199951 94.924626 > Cell angle : beta (o) = 96.796930 94.879084 > Cell angle : gamma (o) = 95.279991 94.743669 > Cell volume : (A**3) = 765.744456 773.351951 4574,4586c4573,4585 < Kinetic energy (eV) = 1.410679 1.361265 < Potential energy (eV) = -1534.745322 -1534.439737 < Total energy (eV) = -1533.334643 -1533.078471 < Temperature (K) = 311.814031 300.891684 < C/S temperature (K) = 0.517068 0.624321 < Pressure (GPa) = -0.076871 0.006991 < Cell parameter : a (A) = 9.149657 9.223179 < Cell parameter : b (A) = 9.010543 9.188712 < Cell parameter : c (A) = 9.501683 9.255024 < Cell angle : alpha (o) = 94.497318 94.915476 < Cell angle : beta (o) = 97.430276 94.902279 < Cell angle : gamma (o) = 94.227279 94.762891 < Cell volume : (A**3) = 771.590385 773.379621 --- > Kinetic energy (eV) = 1.410059 1.361274 > Potential energy (eV) = -1534.688924 -1534.427416 > Total energy (eV) = -1533.278865 -1533.066143 > Temperature (K) = 311.676916 300.893528 > C/S temperature (K) = 0.518062 0.624224 > Pressure (GPa) = -0.121375 0.006970 > Cell parameter : a (A) = 9.148522 9.223172 > Cell parameter : b (A) = 9.015290 9.189462 > Cell parameter : c (A) = 9.502531 9.253783 > Cell angle : alpha (o) = 94.501436 94.919924 > Cell angle : beta (o) = 97.415720 94.907269 > Cell angle : gamma (o) = 94.192377 94.737544 > Cell volume : (A**3) = 772.032396 773.337289 4589,4601c4588,4600 < Kinetic energy (eV) = 1.383322 1.361508 < Potential energy (eV) = -1531.943663 -1534.412307 < Total energy (eV) = -1530.560341 -1533.050800 < Temperature (K) = 305.767046 300.945260 < C/S temperature (K) = 0.517202 0.623144 < Pressure (GPa) = -0.143732 0.005285 < Cell parameter : a (A) = 8.965661 9.220349 < Cell parameter : b (A) = 9.205302 9.188894 < Cell parameter : c (A) = 9.526382 9.258006 < Cell angle : alpha (o) = 93.307903 94.897810 < Cell angle : beta (o) = 96.844464 94.923622 < Cell angle : gamma (o) = 93.766217 94.751939 < Cell volume : (A**3) = 777.232917 773.421965 --- > Kinetic energy (eV) = 1.383000 1.361513 > Potential energy (eV) = -1531.859238 -1534.399195 > Total energy (eV) = -1530.476238 -1533.037682 > Temperature (K) = 305.695761 300.946299 > C/S temperature (K) = 0.525246 0.623136 > Pressure (GPa) = -0.172462 0.004948 > Cell parameter : a (A) = 8.964994 9.220334 > Cell parameter : b (A) = 9.209987 9.189687 > Cell parameter : c (A) = 9.526614 9.256781 > Cell angle : alpha (o) = 93.302203 94.902147 > Cell angle : beta (o) = 96.828746 94.928384 > Cell angle : gamma (o) = 93.745599 94.726643 > Cell volume : (A**3) = 777.642051 773.384595 4604,4616c4603,4615 < Kinetic energy (eV) = 1.359803 1.361489 < Potential energy (eV) = -1529.142998 -1534.355032 < Total energy (eV) = -1527.783195 -1532.993543 < Temperature (K) = 300.568508 300.941164 < C/S temperature (K) = 0.473719 0.621520 < Pressure (GPa) = -0.062014 0.004523 < Cell parameter : a (A) = 8.862842 9.216463 < Cell parameter : b (A) = 9.437439 9.191596 < Cell parameter : c (A) = 9.428639 9.259861 < Cell angle : alpha (o) = 92.270610 94.869254 < Cell angle : beta (o) = 95.633446 94.931338 < Cell angle : gamma (o) = 94.303111 94.747060 < Cell volume : (A**3) = 781.736244 773.512338 --- > Kinetic energy (eV) = 1.359132 1.361487 > Potential energy (eV) = -1529.091981 -1534.341507 > Total energy (eV) = -1527.732849 -1532.980021 > Temperature (K) = 300.420048 300.940579 > C/S temperature (K) = 0.476851 0.621546 > Pressure (GPa) = -0.051923 0.004304 > Cell parameter : a (A) = 8.861851 9.216438 > Cell parameter : b (A) = 9.440158 9.192410 > Cell parameter : c (A) = 9.427965 9.258642 > Cell angle : alpha (o) = 92.260925 94.873438 > Cell angle : beta (o) = 95.617464 94.935874 > Cell angle : gamma (o) = 94.287574 94.721871 > Cell volume : (A**3) = 781.863726 773.476759 4619,4631c4618,4630 < Kinetic energy (eV) = 1.319584 1.361039 < Potential energy (eV) = -1528.485368 -1534.291918 < Total energy (eV) = -1527.165784 -1532.930879 < Temperature (K) = 291.678430 300.841565 < C/S temperature (K) = 0.395098 0.619085 < Pressure (GPa) = -0.499492 -0.000916 < Cell parameter : a (A) = 8.843689 9.212455 < Cell parameter : b (A) = 9.634590 9.196359 < Cell parameter : c (A) = 9.298553 9.260277 < Cell angle : alpha (o) = 92.164959 94.840175 < Cell angle : beta (o) = 94.570257 94.927455 < Cell angle : gamma (o) = 95.545453 94.755645 < Cell volume : (A**3) = 785.244564 773.638491 --- > Kinetic energy (eV) = 1.318753 1.361027 > Potential energy (eV) = -1528.515777 -1534.278865 > Total energy (eV) = -1527.197024 -1532.917838 > Temperature (K) = 291.494806 300.839012 > C/S temperature (K) = 0.395175 0.619112 > Pressure (GPa) = -0.475242 -0.000871 > Cell parameter : a (A) = 8.842582 9.212418 > Cell parameter : b (A) = 9.634773 9.197167 > Cell parameter : c (A) = 9.297898 9.259064 > Cell angle : alpha (o) = 92.156571 94.844224 > Cell angle : beta (o) = 94.554176 94.931769 > Cell angle : gamma (o) = 95.525430 94.730511 > Cell volume : (A**3) = 785.157462 773.602358 4634,4646c4633,4645 < Kinetic energy (eV) = 1.293227 1.360317 < Potential energy (eV) = -1531.236148 -1534.259409 < Total energy (eV) = -1529.942921 -1532.899092 < Temperature (K) = 285.852511 300.682107 < C/S temperature (K) = 0.487240 0.617683 < Pressure (GPa) = -1.145101 -0.013090 < Cell parameter : a (A) = 8.864377 9.208752 < Cell parameter : b (A) = 9.707732 9.201799 < Cell parameter : c (A) = 9.216898 9.259815 < Cell angle : alpha (o) = 93.228149 94.823026 < Cell angle : beta (o) = 94.096788 94.918618 < Cell angle : gamma (o) = 96.780698 94.777188 < Cell volume : (A**3) = 783.901135 773.747668 --- > Kinetic energy (eV) = 1.293225 1.360306 > Potential energy (eV) = -1531.325175 -1534.247443 > Total energy (eV) = -1530.031949 -1532.887137 > Temperature (K) = 285.852187 300.679578 > C/S temperature (K) = 0.490429 0.617743 > Pressure (GPa) = -1.134197 -0.012929 > Cell parameter : a (A) = 8.863756 9.208709 > Cell parameter : b (A) = 9.706056 9.202580 > Cell parameter : c (A) = 9.217153 9.258618 > Cell angle : alpha (o) = 93.224187 94.826990 > Cell angle : beta (o) = 94.081326 94.922722 > Cell angle : gamma (o) = 96.752676 94.752024 > Cell volume : (A**3) = 783.800518 773.710849 4649,4661c4648,4660 < Kinetic energy (eV) = 1.315026 1.359841 < Potential energy (eV) = -1535.605312 -1534.273577 < Total energy (eV) = -1534.290286 -1532.913736 < Temperature (K) = 290.671086 300.576728 < C/S temperature (K) = 0.567908 0.617159 < Pressure (GPa) = -0.608442 -0.019540 < Cell parameter : a (A) = 8.871288 9.205200 < Cell parameter : b (A) = 9.604107 9.206034 < Cell parameter : c (A) = 9.212511 9.259317 < Cell angle : alpha (o) = 94.967703 94.824549 < Cell angle : beta (o) = 94.165535 94.910691 < Cell angle : gamma (o) = 97.226637 94.802972 < Cell volume : (A**3) = 772.977605 773.739562 --- > Kinetic energy (eV) = 1.315863 1.359838 > Potential energy (eV) = -1535.681889 -1534.262542 > Total energy (eV) = -1534.366026 -1532.902704 > Temperature (K) = 290.856059 300.576172 > C/S temperature (K) = 0.558058 0.617115 > Pressure (GPa) = -0.610103 -0.019394 > Cell parameter : a (A) = 8.871533 9.205160 > Cell parameter : b (A) = 9.601750 9.206782 > Cell parameter : c (A) = 9.213500 9.258143 > Cell angle : alpha (o) = 94.968325 94.828478 > Cell angle : beta (o) = 94.151205 94.914601 > Cell angle : gamma (o) = 97.194889 94.777738 > Cell volume : (A**3) = 772.965693 773.703005 4664,4676c4663,4675 < Kinetic energy (eV) = 1.382608 1.360078 < Potential energy (eV) = -1538.123157 -1534.313677 < Total energy (eV) = -1536.740549 -1532.953599 < Temperature (K) = 305.609216 300.629150 < C/S temperature (K) = 0.547153 0.616429 < Pressure (GPa) = 1.431634 -0.004805 < Cell parameter : a (A) = 8.877131 9.201782 < Cell parameter : b (A) = 9.370178 9.207744 < Cell parameter : c (A) = 9.270845 9.259437 < Cell angle : alpha (o) = 96.494603 94.841945 < Cell angle : beta (o) = 94.350055 94.904851 < Cell angle : gamma (o) = 96.606533 94.821759 < Cell volume : (A**3) = 758.023724 773.575855 --- > Kinetic energy (eV) = 1.383555 1.360085 > Potential energy (eV) = -1538.148585 -1534.303022 > Total energy (eV) = -1536.765030 -1532.942937 > Temperature (K) = 305.818512 300.630780 > C/S temperature (K) = 0.534714 0.616256 > Pressure (GPa) = 1.426923 -0.004705 > Cell parameter : a (A) = 8.878455 9.201756 > Cell parameter : b (A) = 9.368324 9.208465 > Cell parameter : c (A) = 9.271446 9.258282 > Cell angle : alpha (o) = 96.497265 94.845861 > Cell angle : beta (o) = 94.335430 94.908568 > Cell angle : gamma (o) = 96.581476 94.796527 > Cell volume : (A**3) = 758.091283 773.540383 4679,4691c4678,4690 < Kinetic energy (eV) = 1.429014 1.360788 < Potential energy (eV) = -1537.514281 -1534.346673 < Total energy (eV) = -1536.085267 -1532.985884 < Temperature (K) = 315.866648 300.786237 < C/S temperature (K) = 0.525619 0.615493 < Pressure (GPa) = 2.326535 0.019209 < Cell parameter : a (A) = 8.971842 9.199412 < Cell parameter : b (A) = 9.138469 9.207030 < Cell parameter : c (A) = 9.353349 9.260406 < Cell angle : alpha (o) = 97.072807 94.864944 < Cell angle : beta (o) = 94.146717 94.897035 < Cell angle : gamma (o) = 95.518336 94.828940 < Cell volume : (A**3) = 754.754328 773.381819 --- > Kinetic energy (eV) = 1.428418 1.360790 > Potential energy (eV) = -1537.509567 -1534.336079 > Total energy (eV) = -1536.081149 -1532.975290 > Temperature (K) = 315.734995 300.786493 > C/S temperature (K) = 0.520254 0.615266 > Pressure (GPa) = 2.317521 0.019216 > Cell parameter : a (A) = 8.974162 9.199410 > Cell parameter : b (A) = 9.137812 9.207736 > Cell parameter : c (A) = 9.352515 9.259253 > Cell angle : alpha (o) = 97.074397 94.868836 > Cell angle : beta (o) = 94.130349 94.900545 > Cell angle : gamma (o) = 95.507785 94.803859 > Cell volume : (A**3) = 754.858802 773.347790 4694,4706c4693,4705 < Kinetic energy (eV) = 1.390902 1.361096 < Potential energy (eV) = -1534.784748 -1534.351143 < Total energy (eV) = -1533.393846 -1532.990047 < Temperature (K) = 307.442575 300.854159 < C/S temperature (K) = 0.472634 0.614036 < Pressure (GPa) = 0.476465 0.023511 < Cell parameter : a (A) = 9.201610 9.199434 < Cell parameter : b (A) = 9.002059 9.204938 < Cell parameter : c (A) = 9.409831 9.261930 < Cell angle : alpha (o) = 96.608594 94.882736 < Cell angle : beta (o) = 93.506517 94.882846 < Cell angle : gamma (o) = 94.873011 94.829390 < Cell volume : (A**3) = 769.486909 773.342075 --- > Kinetic energy (eV) = 1.390563 1.361093 > Potential energy (eV) = -1534.778537 -1534.340594 > Total energy (eV) = -1533.387974 -1532.979501 > Temperature (K) = 307.367538 300.853647 > C/S temperature (K) = 0.471912 0.613804 > Pressure (GPa) = 0.471162 0.023464 > Cell parameter : a (A) = 9.204111 9.199458 > Cell parameter : b (A) = 9.002471 9.205642 > Cell parameter : c (A) = 9.407561 9.260766 > Cell angle : alpha (o) = 96.608069 94.886583 > Cell angle : beta (o) = 93.489867 94.886150 > Cell angle : gamma (o) = 94.872207 94.804557 > Cell volume : (A**3) = 769.563683 773.309176 4709,4721c4708,4720 < Kinetic energy (eV) = 1.368793 1.361173 < Potential energy (eV) = -1530.895416 -1534.316236 < Total energy (eV) = -1529.526623 -1532.955063 < Temperature (K) = 302.555597 300.871345 < C/S temperature (K) = 0.439921 0.612277 < Pressure (GPa) = -1.679387 0.005746 < Cell parameter : a (A) = 9.481873 9.202287 < Cell parameter : b (A) = 8.944889 9.202311 < Cell parameter : c (A) = 9.397191 9.263297 < Cell angle : alpha (o) = 95.641168 94.890397 < Cell angle : beta (o) = 92.980354 94.863629 < Cell angle : gamma (o) = 95.062265 94.831742 < Cell volume : (A**3) = 788.581405 773.496008 --- > Kinetic energy (eV) = 1.368309 1.361166 > Potential energy (eV) = -1530.916779 -1534.306010 > Total energy (eV) = -1529.548469 -1532.944844 > Temperature (K) = 302.448654 300.869758 > C/S temperature (K) = 0.446596 0.612115 > Pressure (GPa) = -1.679958 0.005697 > Cell parameter : a (A) = 9.483346 9.202326 > Cell parameter : b (A) = 8.945849 9.203018 > Cell parameter : c (A) = 9.394507 9.262117 > Cell angle : alpha (o) = 95.639209 94.894185 > Cell angle : beta (o) = 92.966466 94.866760 > Cell angle : gamma (o) = 95.058256 94.807120 > Cell volume : (A**3) = 788.583180 773.463459 4724,4736c4723,4735 < Kinetic energy (eV) = 1.331688 1.360879 < Potential energy (eV) = -1528.908993 -1534.262164 < Total energy (eV) = -1527.577305 -1532.901285 < Temperature (K) = 294.353885 300.806171 < C/S temperature (K) = 0.461283 0.610767 < Pressure (GPa) = -2.084998 -0.015197 < Cell parameter : a (A) = 9.668949 9.206954 < Cell parameter : b (A) = 8.907720 9.199365 < Cell parameter : c (A) = 9.315059 9.263814 < Cell angle : alpha (o) = 94.807408 94.889567 < Cell angle : beta (o) = 93.179626 94.846789 < Cell angle : gamma (o) = 95.872298 94.842148 < Cell volume : (A**3) = 793.610992 773.697157 --- > Kinetic energy (eV) = 1.331253 1.360867 > Potential energy (eV) = -1528.980687 -1534.252757 > Total energy (eV) = -1527.649434 -1532.891890 > Temperature (K) = 294.257678 300.803637 > C/S temperature (K) = 0.470180 0.610695 > Pressure (GPa) = -2.083494 -0.015230 > Cell parameter : a (A) = 9.668480 9.206987 > Cell parameter : b (A) = 8.908693 9.200074 > Cell parameter : c (A) = 9.313094 9.262627 > Cell angle : alpha (o) = 94.805659 94.893300 > Cell angle : beta (o) = 93.170791 94.849800 > Cell angle : gamma (o) = 95.855160 94.817600 > Cell volume : (A**3) = 793.527677 773.664101 4739,4751c4738,4750 < Kinetic energy (eV) = 1.297528 1.360251 < Potential energy (eV) = -1530.990633 -1534.229773 < Total energy (eV) = -1529.693105 -1532.869521 < Temperature (K) = 286.803327 300.667529 < C/S temperature (K) = 0.495434 0.609625 < Pressure (GPa) = -0.719797 -0.022428 < Cell parameter : a (A) = 9.676877 9.211606 < Cell parameter : b (A) = 8.861035 9.196016 < Cell parameter : c (A) = 9.224150 9.263422 < Cell angle : alpha (o) = 94.434463 94.885061 < Cell angle : beta (o) = 94.248465 94.840865 < Cell angle : gamma (o) = 96.704008 94.860582 < Cell volume : (A**3) = 780.421415 773.763734 --- > Kinetic energy (eV) = 1.297598 1.360241 > Potential energy (eV) = -1531.091877 -1534.221461 > Total energy (eV) = -1529.794278 -1532.861220 > Temperature (K) = 286.818845 300.665174 > C/S temperature (K) = 0.499338 0.609593 > Pressure (GPa) = -0.711195 -0.022376 > Cell parameter : a (A) = 9.674403 9.211615 > Cell parameter : b (A) = 8.861743 9.196725 > Cell parameter : c (A) = 9.223356 9.262238 > Cell angle : alpha (o) = 94.434448 94.888757 > Cell angle : beta (o) = 94.245027 94.843812 > Cell angle : gamma (o) = 96.672241 94.835963 > Cell volume : (A**3) = 780.275037 773.729556 4754,4766c4753,4765 < Kinetic energy (eV) = 1.313033 1.359788 < Potential energy (eV) = -1535.115342 -1534.238455 < Total energy (eV) = -1533.802309 -1532.878666 < Temperature (K) = 290.230538 300.565205 < C/S temperature (K) = 0.574384 0.609279 < Pressure (GPa) = 1.294678 -0.010069 < Cell parameter : a (A) = 9.526843 9.214697 < Cell parameter : b (A) = 8.826811 9.192396 < Cell parameter : c (A) = 9.204201 9.262841 < Cell angle : alpha (o) = 94.446363 94.880760 < Cell angle : beta (o) = 95.730055 94.849583 < Cell angle : gamma (o) = 96.894057 94.880518 < Cell volume : (A**3) = 761.415393 773.642672 --- > Kinetic energy (eV) = 1.313897 1.359786 > Potential energy (eV) = -1535.189041 -1534.230947 > Total energy (eV) = -1533.875144 -1532.871161 > Temperature (K) = 290.421496 300.564746 > C/S temperature (K) = 0.581296 0.609315 > Pressure (GPa) = 1.313517 -0.009832 > Cell parameter : a (A) = 9.523401 9.214672 > Cell parameter : b (A) = 8.827673 9.193106 > Cell parameter : c (A) = 9.204298 9.261670 > Cell angle : alpha (o) = 94.447067 94.884426 > Cell angle : beta (o) = 95.729718 94.852497 > Cell angle : gamma (o) = 96.854953 94.855757 > Cell volume : (A**3) = 761.290182 773.607601 4769,4781c4768,4780 < Kinetic energy (eV) = 1.397544 1.360155 < Potential energy (eV) = -1537.638926 -1534.271469 < Total energy (eV) = -1536.241382 -1532.911314 < Temperature (K) = 308.910710 300.646230 < C/S temperature (K) = 0.532661 0.608536 < Pressure (GPa) = 2.261589 0.011877 < Cell parameter : a (A) = 9.314595 9.215667 < Cell parameter : b (A) = 8.865384 9.189221 < Cell parameter : c (A) = 9.280681 9.263014 < Cell angle : alpha (o) = 94.447778 94.876557 < Cell angle : beta (o) = 96.840373 94.868911 < Cell angle : gamma (o) = 96.247935 94.893794 < Cell volume : (A**3) = 753.212867 773.444325 --- > Kinetic energy (eV) = 1.398786 1.360165 > Potential energy (eV) = -1537.657151 -1534.264211 > Total energy (eV) = -1536.258365 -1532.904046 > Temperature (K) = 309.185141 300.648439 > C/S temperature (K) = 0.529366 0.608539 > Pressure (GPa) = 2.268642 0.012185 > Cell parameter : a (A) = 9.311846 9.215615 > Cell parameter : b (A) = 8.867436 9.189945 > Cell parameter : c (A) = 9.281017 9.261858 > Cell angle : alpha (o) = 94.444691 94.880157 > Cell angle : beta (o) = 96.838952 94.871783 > Cell angle : gamma (o) = 96.214544 94.868949 > Cell volume : (A**3) = 753.251557 773.409970 4784,4796c4783,4795 < Kinetic energy (eV) = 1.411701 1.360651 < Potential energy (eV) = -1537.283527 -1534.300431 < Total energy (eV) = -1535.871826 -1532.939780 < Temperature (K) = 312.039865 300.755784 < C/S temperature (K) = 0.523780 0.607721 < Pressure (GPa) = 0.908554 0.020352 < Cell parameter : a (A) = 9.135026 9.214891 < Cell parameter : b (A) = 9.026739 9.187659 < Cell parameter : c (A) = 9.391680 9.264251 < Cell angle : alpha (o) = 94.030846 94.868425 < Cell angle : beta (o) = 97.000580 94.889407 < Cell angle : gamma (o) = 95.343260 94.898116 < Cell volume : (A**3) = 762.703432 773.341047 --- > Kinetic energy (eV) = 1.410927 1.360653 > Potential energy (eV) = -1537.269808 -1534.293111 > Total energy (eV) = -1535.858882 -1532.932458 > Temperature (K) = 311.868688 300.756326 > C/S temperature (K) = 0.520498 0.607693 > Pressure (GPa) = 0.884915 0.020423 > Cell parameter : a (A) = 9.133887 9.214829 > Cell parameter : b (A) = 9.030398 9.188411 > Cell parameter : c (A) = 9.391546 9.263105 > Cell angle : alpha (o) = 94.020563 94.871892 > Cell angle : beta (o) = 96.995151 94.892200 > Cell angle : gamma (o) = 95.324925 94.873333 > Cell volume : (A**3) = 762.952896 773.309421 4799,4811c4798,4810 < Kinetic energy (eV) = 1.389404 1.360924 < Potential energy (eV) = -1534.366546 -1534.301061 < Total energy (eV) = -1532.977141 -1532.940136 < Temperature (K) = 307.111438 300.816314 < C/S temperature (K) = 0.469350 0.606403 < Pressure (GPa) = -1.116855 0.009078 < Cell parameter : a (A) = 9.012347 9.212962 < Cell parameter : b (A) = 9.279091 9.188530 < Cell parameter : c (A) = 9.438408 9.265910 < Cell angle : alpha (o) = 93.284038 94.853335 < Cell angle : beta (o) = 96.277865 94.902631 < Cell angle : gamma (o) = 94.953858 94.898646 < Cell volume : (A**3) = 779.859517 773.403127 --- > Kinetic energy (eV) = 1.389042 1.360923 > Potential energy (eV) = -1534.342166 -1534.293578 > Total energy (eV) = -1532.953124 -1532.932655 > Temperature (K) = 307.031415 300.816089 > C/S temperature (K) = 0.471675 0.606397 > Pressure (GPa) = -1.142579 0.008901 > Cell parameter : a (A) = 9.012249 9.212900 > Cell parameter : b (A) = 9.283153 9.189313 > Cell parameter : c (A) = 9.437409 9.264765 > Cell angle : alpha (o) = 93.269235 94.856628 > Cell angle : beta (o) = 96.269538 94.905318 > Cell angle : gamma (o) = 94.947562 94.874040 > Cell volume : (A**3) = 780.144893 773.374521 4814,4826c4813,4825 < Kinetic energy (eV) = 1.368873 1.360999 < Potential energy (eV) = -1530.643540 -1534.266556 < Total energy (eV) = -1529.274667 -1532.905556 < Temperature (K) = 302.573301 300.832889 < C/S temperature (K) = 0.451073 0.604937 < Pressure (GPa) = -1.569204 -0.005907 < Cell parameter : a (A) = 8.921064 9.210209 < Cell parameter : b (A) = 9.517910 9.191637 < Cell parameter : c (A) = 9.379773 9.266984 < Cell angle : alpha (o) = 92.812719 94.834084 < Cell angle : beta (o) = 95.259314 94.905996 < Cell angle : gamma (o) = 95.349080 94.902896 < Cell volume : (A**3) = 788.294287 773.543610 --- > Kinetic energy (eV) = 1.368273 1.360993 > Potential energy (eV) = -1530.649269 -1534.259198 > Total energy (eV) = -1529.280996 -1532.898205 > Temperature (K) = 302.440689 300.831415 > C/S temperature (K) = 0.434608 0.604777 > Pressure (GPa) = -1.572921 -0.006114 > Cell parameter : a (A) = 8.920967 9.210146 > Cell parameter : b (A) = 9.520473 9.192437 > Cell parameter : c (A) = 9.378180 9.265835 > Cell angle : alpha (o) = 92.799024 94.837217 > Cell angle : beta (o) = 95.250742 94.908577 > Cell angle : gamma (o) = 95.344122 94.878475 > Cell volume : (A**3) = 788.393522 773.516210 4829,4841c4828,4840 < Kinetic energy (eV) = 1.324559 1.360659 < Potential energy (eV) = -1529.367911 -1534.220774 < Total energy (eV) = -1528.043352 -1532.860115 < Temperature (K) = 292.778197 300.757612 < C/S temperature (K) = 0.483726 0.603805 < Pressure (GPa) = -0.647267 -0.011939 < Cell parameter : a (A) = 8.851221 9.206854 < Cell parameter : b (A) = 9.651190 9.195932 < Cell parameter : c (A) = 9.271257 9.267024 < Cell angle : alpha (o) = 93.163845 94.818475 < Cell angle : beta (o) = 94.518395 94.902373 < Cell angle : gamma (o) = 96.247320 94.915461 < Cell volume : (A**3) = 783.218889 773.634033 --- > Kinetic energy (eV) = 1.323996 1.360647 > Potential energy (eV) = -1529.434255 -1534.214105 > Total energy (eV) = -1528.110259 -1532.853458 > Temperature (K) = 292.653687 300.754988 > C/S temperature (K) = 0.480392 0.603614 > Pressure (GPa) = -0.629997 -0.011985 > Cell parameter : a (A) = 8.850665 9.206786 > Cell parameter : b (A) = 9.651176 9.196724 > Cell parameter : c (A) = 9.269920 9.265873 > Cell angle : alpha (o) = 93.155284 94.821498 > Cell angle : beta (o) = 94.511438 94.904865 > Cell angle : gamma (o) = 96.234162 94.891145 > Cell volume : (A**3) = 783.091994 773.605703 4844,4856c4843,4855 < Kinetic energy (eV) = 1.292291 1.360026 < Potential energy (eV) = -1531.928373 -1534.199548 < Total energy (eV) = -1530.636082 -1532.839522 < Temperature (K) = 285.645715 300.617687 < C/S temperature (K) = 0.492614 0.602775 < Pressure (GPa) = 0.277700 -0.009426 < Cell parameter : a (A) = 8.814014 9.203216 < Cell parameter : b (A) = 9.646417 9.200103 < Cell parameter : c (A) = 9.210169 9.266498 < Cell angle : alpha (o) = 94.350118 94.814138 < Cell angle : beta (o) = 94.270772 94.896525 < Cell angle : gamma (o) = 97.022416 94.934969 < Cell volume : (A**3) = 772.189309 773.620656 --- > Kinetic energy (eV) = 1.292402 1.360015 > Potential energy (eV) = -1532.028271 -1534.193866 > Total energy (eV) = -1530.735870 -1532.833851 > Temperature (K) = 285.670136 300.615313 > C/S temperature (K) = 0.495892 0.602617 > Pressure (GPa) = 0.300815 -0.009260 > Cell parameter : a (A) = 8.813339 9.203143 > Cell parameter : b (A) = 9.644244 9.200868 > Cell parameter : c (A) = 9.209901 9.265355 > Cell angle : alpha (o) = 94.347284 94.817107 > Cell angle : beta (o) = 94.265972 94.898949 > Cell angle : gamma (o) = 96.997522 94.910648 > Cell volume : (A**3) = 771.986299 773.590708 4859,4871c4858,4870 < Kinetic energy (eV) = 1.321165 1.359669 < Potential energy (eV) = -1535.961037 -1534.215709 < Total energy (eV) = -1534.639872 -1532.856039 < Temperature (K) = 292.028048 300.538883 < C/S temperature (K) = 0.572125 0.602494 < Pressure (GPa) = 0.705455 -0.002976 < Cell parameter : a (A) = 8.819482 9.199696 < Cell parameter : b (A) = 9.519072 9.203029 < Cell parameter : c (A) = 9.246248 9.266312 < Cell angle : alpha (o) = 95.808845 94.823264 < Cell angle : beta (o) = 94.342615 94.891443 < Cell angle : gamma (o) = 97.057257 94.954440 < Cell volume : (A**3) = 763.355083 773.526477 --- > Kinetic energy (eV) = 1.322188 1.359668 > Potential energy (eV) = -1536.032185 -1534.210731 > Total energy (eV) = -1534.709997 -1532.851063 > Temperature (K) = 292.254124 300.538605 > C/S temperature (K) = 0.571941 0.602335 > Pressure (GPa) = 0.718412 -0.002689 > Cell parameter : a (A) = 8.819556 9.199624 > Cell parameter : b (A) = 9.516242 9.203761 > Cell parameter : c (A) = 9.247126 9.265188 > Cell angle : alpha (o) = 95.808879 94.826206 > Cell angle : beta (o) = 94.338075 94.893804 > Cell angle : gamma (o) = 97.024986 94.930046 > Cell volume : (A**3) = 763.269868 773.496022 4874,4886c4873,4885 < Kinetic energy (eV) = 1.406176 1.360092 < Potential energy (eV) = -1538.034979 -1534.250429 < Total energy (eV) = -1536.628803 -1532.890337 < Temperature (K) = 310.818583 300.632335 < C/S temperature (K) = 0.522480 0.601767 < Pressure (GPa) = 0.925950 0.005458 < Cell parameter : a (A) = 8.885691 9.196841 < Cell parameter : b (A) = 9.320612 9.204098 < Cell parameter : c (A) = 9.342501 9.267004 < Cell angle : alpha (o) = 96.766191 94.840927 < Cell angle : beta (o) = 94.312367 94.886179 < Cell angle : gamma (o) = 96.295382 94.966630 < Cell volume : (A**3) = 760.675153 773.409646 --- > Kinetic energy (eV) = 1.407162 1.360100 > Potential energy (eV) = -1538.049631 -1534.245630 > Total energy (eV) = -1536.642469 -1532.885530 > Temperature (K) = 311.036500 300.634040 > C/S temperature (K) = 0.521415 0.601600 > Pressure (GPa) = 0.915348 0.005648 > Cell parameter : a (A) = 8.887335 9.196785 > Cell parameter : b (A) = 9.318699 9.204806 > Cell parameter : c (A) = 9.343628 9.265901 > Cell angle : alpha (o) = 96.764809 94.843830 > Cell angle : beta (o) = 94.304099 94.888443 > Cell angle : gamma (o) = 96.267088 94.942201 > Cell volume : (A**3) = 760.809511 773.380690 4889,4901c4888,4900 < Kinetic energy (eV) = 1.414176 1.360579 < Potential energy (eV) = -1537.146693 -1534.276522 < Total energy (eV) = -1535.732517 -1532.915942 < Temperature (K) = 312.586892 300.740033 < C/S temperature (K) = 0.514028 0.600976 < Pressure (GPa) = 0.541758 0.010255 < Cell parameter : a (A) = 9.042013 9.195446 < Cell parameter : b (A) = 9.125989 9.203395 < Cell parameter : c (A) = 9.414902 9.268337 < Cell angle : alpha (o) = 96.761280 94.858227 < Cell angle : beta (o) = 93.858585 94.876922 < Cell angle : gamma (o) = 95.422353 94.970736 < Cell volume : (A**3) = 765.616948 773.339442 --- > Kinetic energy (eV) = 1.413558 1.360581 > Potential energy (eV) = -1537.128578 -1534.271603 > Total energy (eV) = -1535.715020 -1532.911021 > Temperature (K) = 312.450274 300.740493 > C/S temperature (K) = 0.516758 0.600835 > Pressure (GPa) = 0.513362 0.010185 > Cell parameter : a (A) = 9.045040 9.195418 > Cell parameter : b (A) = 9.125509 9.204092 > Cell parameter : c (A) = 9.415012 9.267244 > Cell angle : alpha (o) = 96.756300 94.861059 > Cell angle : beta (o) = 93.845045 94.879043 > Cell angle : gamma (o) = 95.407038 94.946389 > Cell volume : (A**3) = 765.886339 773.313173 4904,4916c4903,4915 < Kinetic energy (eV) = 1.394098 1.360879 < Potential energy (eV) = -1533.797886 -1534.272248 < Total energy (eV) = -1532.403788 -1532.911369 < Temperature (K) = 308.148841 300.806183 < C/S temperature (K) = 0.450377 0.599631 < Pressure (GPa) = -0.198976 0.008262 < Cell parameter : a (A) = 9.277538 9.196179 < Cell parameter : b (A) = 8.984587 9.201441 < Cell parameter : c (A) = 9.408960 9.269592 < Cell angle : alpha (o) = 95.985893 94.868296 < Cell angle : beta (o) = 93.201222 94.861960 < Cell angle : gamma (o) = 95.173320 94.972545 < Cell volume : (A**3) = 775.141663 773.355533 --- > Kinetic energy (eV) = 1.393732 1.360877 > Potential energy (eV) = -1533.773607 -1534.267156 > Total energy (eV) = -1532.379875 -1532.906279 > Temperature (K) = 308.067934 300.805917 > C/S temperature (K) = 0.445391 0.599447 > Pressure (GPa) = -0.212138 0.008077 > Cell parameter : a (A) = 9.280477 9.196177 > Cell parameter : b (A) = 8.984887 9.202135 > Cell parameter : c (A) = 9.407548 9.268497 > Cell angle : alpha (o) = 95.978960 94.871040 > Cell angle : beta (o) = 93.186225 94.863928 > Cell angle : gamma (o) = 95.168136 94.948368 > Cell volume : (A**3) = 775.327577 773.331159 4919,4931c4918,4930 < Kinetic energy (eV) = 1.365214 1.360917 < Potential energy (eV) = -1529.794274 -1534.232620 < Total energy (eV) = -1528.429060 -1532.871703 < Temperature (K) = 301.764466 300.814664 < C/S temperature (K) = 0.434428 0.598169 < Pressure (GPa) = -0.667725 0.002196 < Cell parameter : a (A) = 9.519538 9.199041 < Cell parameter : b (A) = 8.903539 9.198805 < Cell parameter : c (A) = 9.339994 9.270215 < Cell angle : alpha (o) = 95.049949 94.869903 < Cell angle : beta (o) = 92.972298 94.845237 < Cell angle : gamma (o) = 95.700571 94.978987 < Cell volume : (A**3) = 783.194884 773.442607 --- > Kinetic energy (eV) = 1.364625 1.360911 > Potential energy (eV) = -1529.804591 -1534.227665 > Total energy (eV) = -1528.439966 -1532.866754 > Temperature (K) = 301.634267 300.813247 > C/S temperature (K) = 0.432933 0.597974 > Pressure (GPa) = -0.657693 0.002105 > Cell parameter : a (A) = 9.520826 9.199050 > Cell parameter : b (A) = 8.903954 9.199496 > Cell parameter : c (A) = 9.337831 9.269110 > Cell angle : alpha (o) = 95.043747 94.872569 > Cell angle : beta (o) = 92.961012 94.847088 > Cell angle : gamma (o) = 95.695336 94.954979 > Cell volume : (A**3) = 783.181149 773.418327 4934,4946c4933,4945 < Kinetic energy (eV) = 1.316948 1.360531 < Potential energy (eV) = -1528.541685 -1534.182700 < Total energy (eV) = -1527.224736 -1532.822168 < Temperature (K) = 291.095871 300.729411 < C/S temperature (K) = 0.483548 0.597164 < Pressure (GPa) = -0.925365 -0.005947 < Cell parameter : a (A) = 9.673753 9.203205 < Cell parameter : b (A) = 8.867540 9.195899 < Cell parameter : c (A) = 9.267627 9.270193 < Cell angle : alpha (o) = 94.440188 94.866134 < Cell angle : beta (o) = 93.603772 94.834347 < Cell angle : gamma (o) = 96.616172 94.993349 < Cell volume : (A**3) = 785.264147 773.546305 --- > Kinetic energy (eV) = 1.316391 1.360520 > Potential energy (eV) = -1528.614761 -1534.178429 > Total energy (eV) = -1527.298370 -1532.817909 > Temperature (K) = 290.972815 300.726928 > C/S temperature (K) = 0.478126 0.596922 > Pressure (GPa) = -0.909510 -0.005897 > Cell parameter : a (A) = 9.672774 9.203206 > Cell parameter : b (A) = 8.867946 9.196588 > Cell parameter : c (A) = 9.266102 9.269084 > Cell angle : alpha (o) = 94.436419 94.868743 > Cell angle : beta (o) = 93.598688 94.836137 > Cell angle : gamma (o) = 96.601859 94.969425 > Cell volume : (A**3) = 785.124851 773.521016 4949,4961c4948,4960 < Kinetic energy (eV) = 1.292604 1.359941 < Potential energy (eV) = -1531.388326 -1534.158401 < Total energy (eV) = -1530.095722 -1532.798460 < Temperature (K) = 285.714822 300.598850 < C/S temperature (K) = 0.477488 0.596123 < Pressure (GPa) = -0.822790 -0.013097 < Cell parameter : a (A) = 9.670979 9.207273 < Cell parameter : b (A) = 8.849722 9.192889 < Cell parameter : c (A) = 9.244331 9.269968 < Cell angle : alpha (o) = 94.273837 94.860983 < Cell angle : beta (o) = 94.955123 94.835397 < Cell angle : gamma (o) = 97.243661 95.012917 < Cell volume : (A**3) = 779.007021 773.593789 --- > Kinetic energy (eV) = 1.292786 1.359931 > Potential energy (eV) = -1531.492154 -1534.155070 > Total energy (eV) = -1530.199369 -1532.795139 > Temperature (K) = 285.755007 300.596737 > C/S temperature (K) = 0.477060 0.595880 > Pressure (GPa) = -0.812829 -0.012960 > Cell parameter : a (A) = 9.668163 9.207249 > Cell parameter : b (A) = 8.850343 9.193577 > Cell parameter : c (A) = 9.244262 9.268868 > Cell angle : alpha (o) = 94.272481 94.863558 > Cell angle : beta (o) = 94.954809 94.837169 > Cell angle : gamma (o) = 97.217059 94.988970 > Cell volume : (A**3) = 778.879919 773.567615 4964,4976c4963,4975 < Kinetic energy (eV) = 1.327480 1.359661 < Potential energy (eV) = -1535.622954 -1534.171026 < Total energy (eV) = -1534.295474 -1532.811365 < Temperature (K) = 293.423741 300.536995 < C/S temperature (K) = 0.569860 0.595897 < Pressure (GPa) = 0.256474 -0.010991 < Cell parameter : a (A) = 9.506773 9.209855 < Cell parameter : b (A) = 8.838713 9.189835 < Cell parameter : c (A) = 9.282013 9.270072 < Cell angle : alpha (o) = 94.338120 94.856476 < Cell angle : beta (o) = 96.391058 94.848808 < Cell angle : gamma (o) = 97.023250 95.030247 < Cell volume : (A**3) = 766.126526 773.529416 --- > Kinetic energy (eV) = 1.328610 1.359661 > Potential energy (eV) = -1535.692767 -1534.168326 > Total energy (eV) = -1534.364157 -1532.808665 > Temperature (K) = 293.673603 300.537055 > C/S temperature (K) = 0.569518 0.595653 > Pressure (GPa) = 0.262970 -0.010796 > Cell parameter : a (A) = 9.503262 9.209801 > Cell parameter : b (A) = 8.840036 9.190529 > Cell parameter : c (A) = 9.283030 9.268990 > Cell angle : alpha (o) = 94.336147 94.859011 > Cell angle : beta (o) = 96.391076 94.850565 > Cell angle : gamma (o) = 96.989795 95.006218 > Cell volume : (A**3) = 766.104542 773.503278 4979,4991c4978,4990 < Kinetic energy (eV) = 1.415510 1.360138 < Potential energy (eV) = -1537.648822 -1534.200751 < Total energy (eV) = -1536.233311 -1532.840613 < Temperature (K) = 312.881855 300.642507 < C/S temperature (K) = 0.520911 0.595256 < Pressure (GPa) = 1.748740 0.003904 < Cell parameter : a (A) = 9.264204 9.210319 < Cell parameter : b (A) = 8.878522 9.187175 < Cell parameter : c (A) = 9.352671 9.270778 < Cell angle : alpha (o) = 94.221767 94.851051 < Cell angle : beta (o) = 97.169251 94.868641 < Cell angle : gamma (o) = 96.059171 95.039041 < Cell volume : (A**3) = 756.059341 773.380099 --- > Kinetic energy (eV) = 1.416389 1.360146 > Potential energy (eV) = -1537.660391 -1534.198173 > Total energy (eV) = -1536.244002 -1532.838027 > Temperature (K) = 313.076046 300.644226 > C/S temperature (K) = 0.517122 0.594982 > Pressure (GPa) = 1.743849 0.004061 > Cell parameter : a (A) = 9.261355 9.210242 > Cell parameter : b (A) = 8.881204 9.187885 > Cell parameter : c (A) = 9.353616 9.269714 > Cell angle : alpha (o) = 94.214254 94.853501 > Cell angle : beta (o) = 97.164980 94.870346 > Cell angle : gamma (o) = 96.031853 95.014984 > Cell volume : (A**3) = 756.190509 773.355306 4994,5006c4993,5005 < Kinetic energy (eV) = 1.405316 1.360521 < Potential energy (eV) = -1536.732515 -1534.222206 < Total energy (eV) = -1535.327199 -1532.861685 < Temperature (K) = 310.628536 300.727134 < C/S temperature (K) = 0.505796 0.594498 < Pressure (GPa) = 1.481956 0.016411 < Cell parameter : a (A) = 9.062624 9.209067 < Cell parameter : b (A) = 9.037520 9.185906 < Cell parameter : c (A) = 9.409564 9.271954 < Cell angle : alpha (o) = 93.660143 94.840959 < Cell angle : beta (o) = 96.930237 94.886112 < Cell angle : gamma (o) = 95.166253 95.040119 < Cell volume : (A**3) = 759.760816 773.264682 --- > Kinetic energy (eV) = 1.404776 1.360524 > Potential energy (eV) = -1536.709095 -1534.219452 > Total energy (eV) = -1535.304319 -1532.858927 > Temperature (K) = 310.509185 300.727827 > C/S temperature (K) = 0.494219 0.594128 > Pressure (GPa) = 1.462684 0.016402 > Cell parameter : a (A) = 9.061069 9.208977 > Cell parameter : b (A) = 9.041523 9.186645 > Cell parameter : c (A) = 9.409455 9.270898 > Cell angle : alpha (o) = 93.646282 94.843270 > Cell angle : beta (o) = 96.920652 94.887722 > Cell angle : gamma (o) = 95.154575 95.016167 > Cell volume : (A**3) = 760.004018 773.242159 5009,5021c5008,5020 < Kinetic energy (eV) = 1.386158 1.360736 < Potential energy (eV) = -1533.422667 -1534.215488 < Total energy (eV) = -1532.036509 -1532.854751 < Temperature (K) = 306.393969 300.774755 < C/S temperature (K) = 0.446115 0.593251 < Pressure (GPa) = -0.315349 0.013296 < Cell parameter : a (A) = 8.952768 9.206914 < Cell parameter : b (A) = 9.304852 9.186906 < Cell parameter : c (A) = 9.412747 9.273137 < Cell angle : alpha (o) = 92.960955 94.825160 < Cell angle : beta (o) = 95.983450 94.895334 < Cell angle : gamma (o) = 95.056299 95.040255 < Cell volume : (A**3) = 775.348270 773.282191 --- > Kinetic energy (eV) = 1.385818 1.360737 > Potential energy (eV) = -1533.390198 -1534.212483 > Total energy (eV) = -1532.004380 -1532.851746 > Temperature (K) = 306.318691 300.774809 > C/S temperature (K) = 0.458670 0.592990 > Pressure (GPa) = -0.328000 0.013181 > Cell parameter : a (A) = 8.952132 9.206819 > Cell parameter : b (A) = 9.308919 9.187672 > Cell parameter : c (A) = 9.411541 9.272080 > Cell angle : alpha (o) = 92.946692 94.827332 > Cell angle : beta (o) = 95.971688 94.896831 > Cell angle : gamma (o) = 95.056681 95.016508 > Cell volume : (A**3) = 775.561753 773.261652 5024,5036c5023,5035 < Kinetic energy (eV) = 1.359143 1.360723 < Potential energy (eV) = -1529.688099 -1534.177759 < Total energy (eV) = -1528.328955 -1532.817036 < Temperature (K) = 300.422568 300.771820 < C/S temperature (K) = 0.432873 0.591914 < Pressure (GPa) = -1.630652 -0.000627 < Cell parameter : a (A) = 8.904529 9.204394 < Cell parameter : b (A) = 9.569742 9.190096 < Cell parameter : c (A) = 9.353843 9.273810 < Cell angle : alpha (o) = 92.785794 94.808166 < Cell angle : beta (o) = 94.984840 94.896079 < Cell angle : gamma (o) = 95.768730 95.046326 < Cell volume : (A**3) = 788.719735 773.410837 --- > Kinetic energy (eV) = 1.358412 1.360717 > Potential energy (eV) = -1529.696537 -1534.174850 > Total energy (eV) = -1528.338126 -1532.814133 > Temperature (K) = 300.260875 300.770526 > C/S temperature (K) = 0.433873 0.591664 > Pressure (GPa) = -1.631076 -0.000740 > Cell parameter : a (A) = 8.904216 9.204297 > Cell parameter : b (A) = 9.572215 9.190877 > Cell parameter : c (A) = 9.352360 9.272749 > Cell angle : alpha (o) = 92.777769 94.810253 > Cell angle : beta (o) = 94.974017 94.897474 > Cell angle : gamma (o) = 95.769932 95.022786 > Cell volume : (A**3) = 788.789387 773.391049 5039,5051c5038,5050 < Kinetic energy (eV) = 1.315036 1.360346 < Potential energy (eV) = -1529.031023 -1534.135224 < Total energy (eV) = -1527.715987 -1532.774879 < Temperature (K) = 290.673230 300.688360 < C/S temperature (K) = 0.483089 0.591015 < Pressure (GPa) = -1.552880 -0.013456 < Cell parameter : a (A) = 8.870453 9.201634 < Cell parameter : b (A) = 9.705675 9.194357 < Cell parameter : c (A) = 9.268712 9.273767 < Cell angle : alpha (o) = 93.516673 94.797492 < Cell angle : beta (o) = 94.389725 94.891895 < Cell angle : gamma (o) = 96.796796 95.060793 < Cell volume : (A**3) = 788.045824 773.531787 --- > Kinetic energy (eV) = 1.314502 1.360335 > Potential energy (eV) = -1529.109999 -1534.132992 > Total energy (eV) = -1527.795497 -1532.772656 > Temperature (K) = 290.555225 300.686102 > C/S temperature (K) = 0.484003 0.590774 > Pressure (GPa) = -1.545357 -0.013506 > Cell parameter : a (A) = 8.870097 9.201535 > Cell parameter : b (A) = 9.705516 9.195130 > Cell parameter : c (A) = 9.267919 9.272709 > Cell angle : alpha (o) = 93.517378 94.799568 > Cell angle : beta (o) = 94.380853 94.893205 > Cell angle : gamma (o) = 96.788486 95.037379 > Cell volume : (A**3) = 787.957953 773.511437 5054,5066c5053,5065 < Kinetic energy (eV) = 1.294476 1.359806 < Potential energy (eV) = -1532.281574 -1534.120031 < Total energy (eV) = -1530.987098 -1532.760225 < Temperature (K) = 286.128697 300.569019 < C/S temperature (K) = 0.474053 0.590056 < Pressure (GPa) = -0.271149 -0.015812 < Cell parameter : a (A) = 8.830773 9.198594 < Cell parameter : b (A) = 9.656099 9.198142 < Cell parameter : c (A) = 9.220624 9.273332 < Cell angle : alpha (o) = 94.939932 94.798660 < Cell angle : beta (o) = 94.258675 94.886704 < Cell angle : gamma (o) = 97.395614 95.079931 < Cell volume : (A**3) = 773.909562 773.534884 --- > Kinetic energy (eV) = 1.294837 1.359799 > Potential energy (eV) = -1532.387961 -1534.118688 > Total energy (eV) = -1531.093124 -1532.758890 > Temperature (K) = 286.208365 300.567432 > C/S temperature (K) = 0.486329 0.589918 > Pressure (GPa) = -0.254439 -0.015727 > Cell parameter : a (A) = 8.830427 9.198493 > Cell parameter : b (A) = 9.653503 9.198887 > Cell parameter : c (A) = 9.220930 9.272284 > Cell angle : alpha (o) = 94.946913 94.800775 > Cell angle : beta (o) = 94.250763 94.887939 > Cell angle : gamma (o) = 97.373242 95.056525 > Cell volume : (A**3) = 773.738653 773.513299 5069,5081c5068,5080 < Kinetic energy (eV) = 1.334934 1.359603 < Potential energy (eV) = -1536.266167 -1534.137479 < Total energy (eV) = -1534.931233 -1532.777875 < Temperature (K) = 295.071519 300.524324 < C/S temperature (K) = 0.548625 0.589720 < Pressure (GPa) = 1.465190 -0.004102 < Cell parameter : a (A) = 8.812020 9.195451 < Cell parameter : b (A) = 9.462783 9.200293 < Cell parameter : c (A) = 9.253215 9.273168 < Cell angle : alpha (o) = 96.372442 94.811455 < Cell angle : beta (o) = 94.326045 94.882146 < Cell angle : gamma (o) = 97.037046 95.095842 < Cell volume : (A**3) = 757.940400 773.408099 --- > Kinetic energy (eV) = 1.336361 1.359608 > Potential energy (eV) = -1536.327471 -1534.136646 > Total energy (eV) = -1534.991111 -1532.777038 > Temperature (K) = 295.386805 300.525313 > C/S temperature (K) = 0.551736 0.589607 > Pressure (GPa) = 1.486737 -0.003839 > Cell parameter : a (A) = 8.812441 9.195355 > Cell parameter : b (A) = 9.459238 9.201004 > Cell parameter : c (A) = 9.254270 9.272138 > Cell angle : alpha (o) = 96.379895 94.813614 > Cell angle : beta (o) = 94.315627 94.883286 > Cell angle : gamma (o) = 97.005383 95.072370 > Cell volume : (A**3) = 757.835770 773.385840 5084,5096c5083,5095 < Kinetic energy (eV) = 1.425971 1.360139 < Potential energy (eV) = -1537.719559 -1534.166367 < Total energy (eV) = -1536.293589 -1532.806228 < Temperature (K) = 315.194009 300.642628 < C/S temperature (K) = 0.510667 0.589082 < Pressure (GPa) = 2.060086 0.012524 < Cell parameter : a (A) = 8.881285 9.192918 < Cell parameter : b (A) = 9.234924 9.200573 < Cell parameter : c (A) = 9.349159 9.273781 < Cell angle : alpha (o) = 97.082006 94.829765 < Cell angle : beta (o) = 94.162082 94.876339 < Cell angle : gamma (o) = 95.950744 95.102736 < Cell volume : (A**3) = 754.013073 773.251688 --- > Kinetic energy (eV) = 1.426508 1.360147 > Potential energy (eV) = -1537.719542 -1534.165540 > Total energy (eV) = -1536.293034 -1532.805393 > Temperature (K) = 315.312708 300.644567 > C/S temperature (K) = 0.501779 0.588899 > Pressure (GPa) = 2.055937 0.012753 > Cell parameter : a (A) = 8.883573 9.192840 > Cell parameter : b (A) = 9.232408 9.201257 > Cell parameter : c (A) = 9.350069 9.272766 > Cell angle : alpha (o) = 97.084225 94.831925 > Cell angle : beta (o) = 94.144740 94.877330 > Cell angle : gamma (o) = 95.923233 95.079231 > Cell volume : (A**3) = 754.133231 773.230577 5099,5111c5098,5110 < Kinetic energy (eV) = 1.401923 1.360473 < Potential energy (eV) = -1536.257590 -1534.183096 < Total energy (eV) = -1534.855667 -1532.822623 < Temperature (K) = 309.878654 300.716516 < C/S temperature (K) = 0.499624 0.588366 < Pressure (GPa) = 0.477680 0.016048 < Cell parameter : a (A) = 9.081450 9.192026 < Cell parameter : b (A) = 9.065838 9.199495 < Cell parameter : c (A) = 9.433533 9.275059 < Cell angle : alpha (o) = 96.792515 94.845467 < Cell angle : beta (o) = 93.567487 94.865868 < Cell angle : gamma (o) = 95.049978 95.102314 < Cell volume : (A**3) = 766.152394 773.194894 --- > Kinetic energy (eV) = 1.401385 1.360477 > Potential energy (eV) = -1536.224079 -1534.182009 > Total energy (eV) = -1534.822694 -1532.821531 > Temperature (K) = 309.759624 300.717487 > C/S temperature (K) = 0.503155 0.588213 > Pressure (GPa) = 0.446340 0.016018 > Cell parameter : a (A) = 9.085504 9.191982 > Cell parameter : b (A) = 9.065145 9.200168 > Cell parameter : c (A) = 9.433351 9.274051 > Cell angle : alpha (o) = 96.788634 94.847579 > Cell angle : beta (o) = 93.544027 94.866663 > Cell angle : gamma (o) = 95.036289 95.078888 > Cell volume : (A**3) = 766.468780 773.176483 5114,5126c5113,5125 < Kinetic energy (eV) = 1.385819 1.360674 < Potential energy (eV) = -1532.488918 -1534.169650 < Total energy (eV) = -1531.103099 -1532.808976 < Temperature (K) = 306.318970 300.760980 < C/S temperature (K) = 0.452745 0.587290 < Pressure (GPa) = -1.270356 0.005503 < Cell parameter : a (A) = 9.356608 9.193332 < Cell parameter : b (A) = 8.965516 9.197638 < Cell parameter : c (A) = 9.432960 9.276312 < Cell angle : alpha (o) = 95.888714 94.853747 < Cell angle : beta (o) = 92.932399 94.850523 < Cell angle : gamma (o) = 95.026413 95.101712 < Cell volume : (A**3) = 782.652599 773.269955 --- > Kinetic energy (eV) = 1.385336 1.360675 > Potential energy (eV) = -1532.453918 -1534.168294 > Total energy (eV) = -1531.068581 -1532.807619 > Temperature (K) = 306.212273 300.761096 > C/S temperature (K) = 0.446716 0.587090 > Pressure (GPa) = -1.292123 0.005302 > Cell parameter : a (A) = 9.360579 9.193320 > Cell parameter : b (A) = 8.965939 9.198309 > Cell parameter : c (A) = 9.431391 9.275300 > Cell angle : alpha (o) = 95.882716 94.855794 > Cell angle : beta (o) = 92.910058 94.851135 > Cell angle : gamma (o) = 95.022860 95.078443 > Cell volume : (A**3) = 782.923674 773.253841 5129,5141c5128,5140 < Kinetic energy (eV) = 1.354778 1.360628 < Potential energy (eV) = -1528.988873 -1534.128857 < Total energy (eV) = -1527.634094 -1532.768229 < Temperature (K) = 299.457758 300.750718 < C/S temperature (K) = 0.428622 0.586041 < Pressure (GPa) = -1.511814 -0.006488 < Cell parameter : a (A) = 9.587661 9.196437 < Cell parameter : b (A) = 8.901229 9.195304 < Cell parameter : c (A) = 9.344195 9.276847 < Cell angle : alpha (o) = 95.004328 94.854933 < Cell angle : beta (o) = 92.899224 94.835159 < Cell angle : gamma (o) = 95.847755 95.107586 < Cell volume : (A**3) = 788.854040 773.392664 --- > Kinetic energy (eV) = 1.354008 1.360622 > Potential energy (eV) = -1529.009687 -1534.127675 > Total energy (eV) = -1527.655679 -1532.767052 > Temperature (K) = 299.287501 300.749493 > C/S temperature (K) = 0.430669 0.585858 > Pressure (GPa) = -1.508613 -0.006658 > Cell parameter : a (A) = 9.589392 9.196438 > Cell parameter : b (A) = 8.901816 9.195975 > Cell parameter : c (A) = 9.341929 9.275824 > Cell angle : alpha (o) = 95.000117 94.856931 > Cell angle : beta (o) = 92.884810 94.835652 > Cell angle : gamma (o) = 95.843395 95.084467 > Cell volume : (A**3) = 788.881084 773.376890 5144,5156c5143,5155 < Kinetic energy (eV) = 1.306263 1.360203 < Potential energy (eV) = -1529.075661 -1534.089379 < Total energy (eV) = -1527.769399 -1532.729176 < Temperature (K) = 288.733979 300.656837 < C/S temperature (K) = 0.485108 0.585252 < Pressure (GPa) = -0.660186 -0.011653 < Cell parameter : a (A) = 9.682394 9.200234 < Cell parameter : b (A) = 8.855027 9.192646 < Cell parameter : c (A) = 9.240993 9.276567 < Cell angle : alpha (o) = 94.525857 94.852362 < Cell angle : beta (o) = 93.756171 94.826729 < Cell angle : gamma (o) = 96.929058 95.121817 < Cell volume : (A**3) = 781.806947 773.458401 --- > Kinetic energy (eV) = 1.305700 1.360193 > Potential energy (eV) = -1529.173816 -1534.088973 > Total energy (eV) = -1527.868117 -1532.728779 > Temperature (K) = 288.609494 300.654650 > C/S temperature (K) = 0.488874 0.585101 > Pressure (GPa) = -0.638753 -0.011658 > Cell parameter : a (A) = 9.680958 9.200224 > Cell parameter : b (A) = 8.855402 9.193314 > Cell parameter : c (A) = 9.239269 9.275539 > Cell angle : alpha (o) = 94.524994 94.854337 > Cell angle : beta (o) = 93.751454 94.827181 > Cell angle : gamma (o) = 96.913981 95.098760 > Cell volume : (A**3) = 781.610513 773.441216 5159,5171c5158,5170 < Kinetic energy (eV) = 1.292367 1.359677 < Potential energy (eV) = -1532.822144 -1534.079555 < Total energy (eV) = -1531.529777 -1532.719878 < Temperature (K) = 285.662437 300.540602 < C/S temperature (K) = 0.496025 0.584560 < Pressure (GPa) = 0.334476 -0.009164 < Cell parameter : a (A) = 9.616842 9.203463 < Cell parameter : b (A) = 8.828021 9.189819 < Cell parameter : c (A) = 9.209658 9.276048 < Cell angle : alpha (o) = 94.462705 94.849341 < Cell angle : beta (o) = 95.193424 94.829572 < Cell angle : gamma (o) = 97.475918 95.140065 < Cell volume : (A**3) = 768.865702 773.422798 --- > Kinetic energy (eV) = 1.292799 1.359671 > Potential energy (eV) = -1532.939342 -1534.080061 > Total energy (eV) = -1531.646543 -1532.720390 > Temperature (K) = 285.757898 300.539171 > C/S temperature (K) = 0.489046 0.584356 > Pressure (GPa) = 0.361322 -0.008962 > Cell parameter : a (A) = 9.613025 9.203424 > Cell parameter : b (A) = 8.828569 9.190486 > Cell parameter : c (A) = 9.209358 9.275026 > Cell angle : alpha (o) = 94.463867 94.851311 > Cell angle : beta (o) = 95.194494 94.830029 > Cell angle : gamma (o) = 97.446527 95.116959 > Cell volume : (A**3) = 768.635685 773.403963 5174,5186c5173,5185 < Kinetic energy (eV) = 1.347055 1.359580 < Potential energy (eV) = -1536.733140 -1534.099968 < Total energy (eV) = -1535.386085 -1532.740387 < Temperature (K) = 297.750677 300.519141 < C/S temperature (K) = 0.564286 0.584404 < Pressure (GPa) = 1.145230 -0.000403 < Cell parameter : a (A) = 9.430152 9.205207 < Cell parameter : b (A) = 8.837729 9.187111 < Cell parameter : c (A) = 9.275162 9.276041 < Cell angle : alpha (o) = 94.529031 94.846877 < Cell angle : beta (o) = 96.495536 94.842387 < Cell angle : gamma (o) = 97.005750 95.154417 < Cell volume : (A**3) = 758.926123 773.311285 --- > Kinetic energy (eV) = 1.348871 1.359588 > Potential energy (eV) = -1536.791818 -1534.100920 > Total energy (eV) = -1535.442946 -1532.741333 > Temperature (K) = 298.152133 300.520809 > C/S temperature (K) = 0.566659 0.584220 > Pressure (GPa) = 1.159825 -0.000085 > Cell parameter : a (A) = 9.425910 9.205135 > Cell parameter : b (A) = 8.839516 9.187787 > Cell parameter : c (A) = 9.276132 9.275034 > Cell angle : alpha (o) = 94.527205 94.848817 > Cell angle : beta (o) = 96.495238 94.842838 > Cell angle : gamma (o) = 96.969265 95.131208 > Cell volume : (A**3) = 758.885212 773.292281 5189,5201c5188,5200 < Kinetic energy (eV) = 1.430152 1.360119 < Potential energy (eV) = -1537.771568 -1534.127995 < Total energy (eV) = -1536.341416 -1532.767876 < Temperature (K) = 316.118259 300.638218 < C/S temperature (K) = 0.517347 0.583893 < Pressure (GPa) = 1.270813 0.009301 < Cell parameter : a (A) = 9.208521 9.205232 < Cell parameter : b (A) = 8.927023 9.185125 < Cell parameter : c (A) = 9.382863 9.276857 < Cell angle : alpha (o) = 94.310415 94.842782 < Cell angle : beta (o) = 96.995103 94.858820 < Cell angle : gamma (o) = 95.882093 95.159972 < Cell volume : (A**3) = 758.537073 773.198505 --- > Kinetic energy (eV) = 1.430107 1.360126 > Potential energy (eV) = -1537.763404 -1534.128878 > Total energy (eV) = -1536.333297 -1532.768752 > Temperature (K) = 316.108239 300.639797 > C/S temperature (K) = 0.509764 0.583652 > Pressure (GPa) = 1.248395 0.009445 > Cell parameter : a (A) = 9.205661 9.205139 > Cell parameter : b (A) = 8.930960 9.185826 > Cell parameter : c (A) = 9.383925 9.275866 > Cell angle : alpha (o) = 94.299996 94.844628 > Cell angle : beta (o) = 96.987833 94.859212 > Cell angle : gamma (o) = 95.854339 95.136728 > Cell volume : (A**3) = 758.789110 773.181569 5204,5216c5203,5215 < Kinetic energy (eV) = 1.399437 1.360417 < Potential energy (eV) = -1535.888861 -1534.141335 < Total energy (eV) = -1534.489424 -1532.780918 < Temperature (K) = 309.329137 300.704058 < C/S temperature (K) = 0.486535 0.583155 < Pressure (GPa) = 0.214749 0.010740 < Cell parameter : a (A) = 9.033150 9.203928 < Cell parameter : b (A) = 9.124065 9.184663 < Cell parameter : c (A) = 9.446003 9.278138 < Cell angle : alpha (o) = 93.674395 94.833931 < Cell angle : beta (o) = 96.531956 94.871495 < Cell angle : gamma (o) = 95.074000 95.159320 < Cell volume : (A**3) = 768.280166 773.161245 --- > Kinetic energy (eV) = 1.398898 1.360420 > Potential energy (eV) = -1535.844303 -1534.141874 > Total energy (eV) = -1534.445405 -1532.781454 > Temperature (K) = 309.209936 300.704722 > C/S temperature (K) = 0.481217 0.582876 > Pressure (GPa) = 0.177553 0.010598 > Cell parameter : a (A) = 9.031877 9.203827 > Cell parameter : b (A) = 9.129388 9.185399 > Cell parameter : c (A) = 9.445822 9.277153 > Cell angle : alpha (o) = 93.656951 94.835630 > Cell angle : beta (o) = 96.518342 94.871781 > Cell angle : gamma (o) = 95.063883 95.136176 > Cell volume : (A**3) = 768.658476 773.147304 5219,5231c5218,5230 < Kinetic energy (eV) = 1.381732 1.360577 < Potential energy (eV) = -1532.077338 -1534.125816 < Total energy (eV) = -1530.695606 -1532.765239 < Temperature (K) = 305.415572 300.739483 < C/S temperature (K) = 0.456303 0.582201 < Pressure (GPa) = -0.814166 0.004376 < Cell parameter : a (A) = 8.925377 9.201834 < Cell parameter : b (A) = 9.381293 9.186141 < Cell parameter : c (A) = 9.418177 9.279191 < Cell angle : alpha (o) = 93.071629 94.820681 < Cell angle : beta (o) = 95.563307 94.876697 < Cell angle : gamma (o) = 95.189953 95.159551 < Cell volume : (A**3) = 780.118324 773.213554 --- > Kinetic energy (eV) = 1.381117 1.360575 > Potential energy (eV) = -1532.041748 -1534.126083 > Total energy (eV) = -1530.660632 -1532.765508 > Temperature (K) = 305.279529 300.739119 > C/S temperature (K) = 0.448388 0.581864 > Pressure (GPa) = -0.826218 0.004149 > Cell parameter : a (A) = 8.924774 9.201729 > Cell parameter : b (A) = 9.385752 9.186905 > Cell parameter : c (A) = 9.416450 9.278200 > Cell angle : alpha (o) = 93.055314 94.822245 > Cell angle : beta (o) = 95.548198 94.876867 > Cell angle : gamma (o) = 95.191285 95.136590 > Cell volume : (A**3) = 780.326934 773.201286 5234,5246c5233,5245 < Kinetic energy (eV) = 1.345542 1.360465 < Potential energy (eV) = -1529.059050 -1534.088004 < Total energy (eV) = -1527.713508 -1532.727540 < Temperature (K) = 297.416272 300.714683 < C/S temperature (K) = 0.448675 0.581205 < Pressure (GPa) = -1.064112 -0.003626 < Cell parameter : a (A) = 8.868807 9.199349 < Cell parameter : b (A) = 9.598548 9.189219 < Cell parameter : c (A) = 9.326933 9.279547 < Cell angle : alpha (o) = 93.124114 94.808020 < Cell angle : beta (o) = 94.710409 94.875456 < Cell angle : gamma (o) = 96.094483 95.166528 < Cell volume : (A**3) = 785.223418 773.303180 --- > Kinetic energy (eV) = 1.344594 1.360456 > Potential energy (eV) = -1529.097578 -1534.088557 > Total energy (eV) = -1527.752984 -1532.728101 > Temperature (K) = 297.206619 300.712757 > C/S temperature (K) = 0.452269 0.580897 > Pressure (GPa) = -1.049973 -0.003743 > Cell parameter : a (A) = 8.868265 9.199240 > Cell parameter : b (A) = 9.600201 9.189989 > Cell parameter : c (A) = 9.324689 9.278547 > Cell angle : alpha (o) = 93.115688 94.809509 > Cell angle : beta (o) = 94.697538 94.875529 > Cell angle : gamma (o) = 96.094294 95.143737 > Cell volume : (A**3) = 785.145270 773.290420 5249,5261c5248,5260 < Kinetic energy (eV) = 1.300795 1.360023 < Potential energy (eV) = -1529.787423 -1534.056148 < Total energy (eV) = -1528.486628 -1532.696126 < Temperature (K) = 287.525334 300.616984 < C/S temperature (K) = 0.489778 0.580528 < Pressure (GPa) = -0.786704 -0.009447 < Cell parameter : a (A) = 8.841407 9.196697 < Cell parameter : b (A) = 9.686705 9.192904 < Cell parameter : c (A) = 9.244816 9.279290 < Cell angle : alpha (o) = 94.040234 94.802332 < Cell angle : beta (o) = 94.301321 94.871203 < Cell angle : gamma (o) = 97.138545 95.181135 < Cell volume : (A**3) = 780.863281 773.359181 --- > Kinetic energy (eV) = 1.300321 1.360011 > Potential energy (eV) = -1529.911560 -1534.057617 > Total energy (eV) = -1528.611239 -1532.697606 > Temperature (K) = 287.420576 300.614297 > C/S temperature (K) = 0.493256 0.580248 > Pressure (GPa) = -0.764741 -0.009401 > Cell parameter : a (A) = 8.840970 9.196586 > Cell parameter : b (A) = 9.685072 9.193657 > Cell parameter : c (A) = 9.243492 9.278288 > Cell angle : alpha (o) = 94.040731 94.803814 > Cell angle : beta (o) = 94.291830 94.871205 > Cell angle : gamma (o) = 97.125876 95.158420 > Cell volume : (A**3) = 780.614570 773.344673 5264,5276c5263,5275 < Kinetic energy (eV) = 1.297834 1.359565 < Potential energy (eV) = -1533.766206 -1534.054016 < Total energy (eV) = -1532.468372 -1532.694451 < Temperature (K) = 286.870817 300.515909 < C/S temperature (K) = 0.536067 0.580201 < Pressure (GPa) = -0.072591 -0.010047 < Cell parameter : a (A) = 8.826663 9.193977 < Cell parameter : b (A) = 9.609331 9.195966 < Cell parameter : c (A) = 9.230960 9.278935 < Cell angle : alpha (o) = 95.441539 94.807032 < Cell angle : beta (o) = 94.287382 94.866910 < Cell angle : gamma (o) = 97.536181 95.198452 < Cell volume : (A**3) = 769.671653 773.332066 --- > Kinetic energy (eV) = 1.298576 1.359559 > Potential energy (eV) = -1533.900557 -1534.056462 > Total energy (eV) = -1532.601981 -1532.696903 > Temperature (K) = 287.034828 300.514448 > C/S temperature (K) = 0.555928 0.580069 > Pressure (GPa) = -0.052276 -0.009852 > Cell parameter : a (A) = 8.826852 9.193867 > Cell parameter : b (A) = 9.605434 9.196684 > Cell parameter : c (A) = 9.231177 9.277941 > Cell angle : alpha (o) = 95.446232 94.808538 > Cell angle : beta (o) = 94.279605 94.866855 > Cell angle : gamma (o) = 97.507546 95.175693 > Cell volume : (A**3) = 769.451243 773.316045 5279,5291c5278,5290 < Kinetic energy (eV) = 1.360159 1.359570 < Potential energy (eV) = -1537.328420 -1534.077917 < Total energy (eV) = -1535.968261 -1532.718347 < Temperature (K) = 300.647076 300.516867 < C/S temperature (K) = 0.563506 0.580079 < Pressure (GPa) = 1.143651 -0.001775 < Cell parameter : a (A) = 8.838588 9.191382 < Cell parameter : b (A) = 9.404592 9.197489 < Cell parameter : c (A) = 9.290656 9.279020 < Cell angle : alpha (o) = 96.608753 94.820184 < Cell angle : beta (o) = 94.345960 94.863108 < Cell angle : gamma (o) = 96.916470 95.210992 < Cell volume : (A**3) = 758.403104 773.223096 --- > Kinetic energy (eV) = 1.362290 1.359579 > Potential energy (eV) = -1537.389467 -1534.080790 > Total energy (eV) = -1536.027177 -1532.721212 > Temperature (K) = 301.118157 300.518854 > C/S temperature (K) = 0.562181 0.579939 > Pressure (GPa) = 1.154275 -0.001497 > Cell parameter : a (A) = 8.840388 9.191287 > Cell parameter : b (A) = 9.400451 9.198172 > Cell parameter : c (A) = 9.291737 9.278042 > Cell angle : alpha (o) = 96.610256 94.821689 > Cell angle : beta (o) = 94.334988 94.862973 > Cell angle : gamma (o) = 96.880653 95.188138 > Cell volume : (A**3) = 758.385664 773.207064 5294,5306c5293,5305 < Kinetic energy (eV) = 1.433239 1.360104 < Potential energy (eV) = -1537.823673 -1534.105060 < Total energy (eV) = -1536.390435 -1532.744957 < Temperature (K) = 316.800543 300.634865 < C/S temperature (K) = 0.515686 0.579612 < Pressure (GPa) = 1.636579 0.010093 < Cell parameter : a (A) = 8.935274 9.189527 < Cell parameter : b (A) = 9.176466 9.197336 < Cell parameter : c (A) = 9.376979 9.279730 < Cell angle : alpha (o) = 96.940202 94.835546 < Cell angle : beta (o) = 94.083968 94.857462 < Cell angle : gamma (o) = 95.781468 95.215126 < Cell volume : (A**3) = 756.630844 773.102862 --- > Kinetic energy (eV) = 1.432735 1.360109 > Potential energy (eV) = -1537.813135 -1534.107836 > Total energy (eV) = -1536.380400 -1532.747727 > Temperature (K) = 316.689222 300.636031 > C/S temperature (K) = 0.505022 0.579396 > Pressure (GPa) = 1.613689 0.010204 > Cell parameter : a (A) = 8.939433 9.189462 > Cell parameter : b (A) = 9.173949 9.197996 > Cell parameter : c (A) = 9.377483 9.278763 > Cell angle : alpha (o) = 96.933637 94.836993 > Cell angle : beta (o) = 94.065591 94.857195 > Cell angle : gamma (o) = 95.755475 95.192249 > Cell volume : (A**3) = 756.886633 773.088800 5309,5321c5308,5320 < Kinetic energy (eV) = 1.398172 1.360377 < Potential energy (eV) = -1535.473453 -1534.114905 < Total energy (eV) = -1534.075281 -1532.754527 < Temperature (K) = 309.049458 300.695401 < C/S temperature (K) = 0.470072 0.578824 < Pressure (GPa) = 0.391971 0.012696 < Cell parameter : a (A) = 9.150863 9.189248 < Cell parameter : b (A) = 9.014713 9.196022 < Cell parameter : c (A) = 9.425515 9.280779 < Cell angle : alpha (o) = 96.386523 94.846704 < Cell angle : beta (o) = 93.473695 94.847507 < Cell angle : gamma (o) = 95.101669 95.214310 < Cell volume : (A**3) = 767.693495 773.063946 --- > Kinetic energy (eV) = 1.397712 1.360379 > Potential energy (eV) = -1535.425641 -1534.117317 > Total energy (eV) = -1534.027929 -1532.756937 > Temperature (K) = 308.947837 300.695828 > C/S temperature (K) = 0.471144 0.578617 > Pressure (GPa) = 0.358060 0.012559 > Cell parameter : a (A) = 9.156353 9.189224 > Cell parameter : b (A) = 9.014029 9.196673 > Cell parameter : c (A) = 9.424384 9.279810 > Cell angle : alpha (o) = 96.374299 94.848053 > Cell angle : beta (o) = 93.451901 94.847085 > Cell angle : gamma (o) = 95.092789 95.191534 > Cell volume : (A**3) = 768.055726 773.052591 5324,5336c5323,5335 < Kinetic energy (eV) = 1.377699 1.360501 < Potential energy (eV) = -1531.379276 -1534.095365 < Total energy (eV) = -1530.001577 -1532.734863 < Temperature (K) = 304.524097 300.722749 < C/S temperature (K) = 0.452379 0.577921 < Pressure (GPa) = -1.061290 0.004790 < Cell parameter : a (A) = 9.422621 9.190915 < Cell parameter : b (A) = 8.928823 9.194114 < Cell parameter : c (A) = 9.400151 9.281631 < Cell angle : alpha (o) = 95.465097 94.851121 < Cell angle : beta (o) = 93.034462 94.834556 < Cell angle : gamma (o) = 95.362255 95.215366 < Cell volume : (A**3) = 782.294818 773.129881 --- > Kinetic energy (eV) = 1.376944 1.360498 > Potential energy (eV) = -1531.347735 -1534.097534 > Total energy (eV) = -1529.970790 -1532.737036 > Temperature (K) = 304.357343 300.721982 > C/S temperature (K) = 0.446770 0.577675 > Pressure (GPa) = -1.072416 0.004579 > Cell parameter : a (A) = 9.426938 9.190922 > Cell parameter : b (A) = 8.929035 9.194761 > Cell parameter : c (A) = 9.397624 9.280652 > Cell angle : alpha (o) = 95.453527 94.852378 > Cell angle : beta (o) = 93.018519 94.834024 > Cell angle : gamma (o) = 95.361902 95.192750 > Cell volume : (A**3) = 782.491624 773.120012 5339,5351c5338,5350 < Kinetic energy (eV) = 1.337980 1.360341 < Potential energy (eV) = -1528.651187 -1534.056753 < Total energy (eV) = -1527.313208 -1532.696412 < Temperature (K) = 295.744604 300.687443 < C/S temperature (K) = 0.472720 0.577175 < Pressure (GPa) = -1.490896 -0.005853 < Cell parameter : a (A) = 9.630913 9.194036 < Cell parameter : b (A) = 8.884581 9.191919 < Cell parameter : c (A) = 9.319625 9.281901 < Cell angle : alpha (o) = 94.740980 94.850340 < Cell angle : beta (o) = 93.317030 94.823794 < Cell angle : gamma (o) = 96.318901 95.223193 < Cell volume : (A**3) = 788.085465 773.235949 --- > Kinetic energy (eV) = 1.336904 1.360330 > Potential energy (eV) = -1528.707965 -1534.059310 > Total energy (eV) = -1527.371061 -1532.698980 > Temperature (K) = 295.506868 300.684995 > C/S temperature (K) = 0.468220 0.576899 > Pressure (GPa) = -1.479612 -0.005979 > Cell parameter : a (A) = 9.631920 9.194050 > Cell parameter : b (A) = 8.884932 9.192564 > Cell parameter : c (A) = 9.317046 9.280910 > Cell angle : alpha (o) = 94.734008 94.851538 > Cell angle : beta (o) = 93.312309 94.823231 > Cell angle : gamma (o) = 96.312853 95.200694 > Cell volume : (A**3) = 788.003751 773.225571 5354,5366c5353,5365 < Kinetic energy (eV) = 1.296854 1.359894 < Potential energy (eV) = -1530.044035 -1534.028495 < Total energy (eV) = -1528.747182 -1532.668600 < Temperature (K) = 286.654203 300.588617 < C/S temperature (K) = 0.488642 0.576551 < Pressure (GPa) = -0.893406 -0.012158 < Cell parameter : a (A) = 9.683448 9.197483 < Cell parameter : b (A) = 8.852146 9.189526 < Cell parameter : c (A) = 9.245603 9.281645 < Cell angle : alpha (o) = 94.447620 94.847504 < Cell angle : beta (o) = 94.391954 94.820752 < Cell angle : gamma (o) = 97.273213 95.237630 < Cell volume : (A**3) = 780.785829 773.289117 --- > Kinetic energy (eV) = 1.296464 1.359881 > Potential energy (eV) = -1530.188085 -1534.032048 > Total energy (eV) = -1528.891622 -1532.672167 > Temperature (K) = 286.568049 300.585580 > C/S temperature (K) = 0.488484 0.576276 > Pressure (GPa) = -0.870825 -0.012126 > Cell parameter : a (A) = 9.680636 9.197476 > Cell parameter : b (A) = 8.852496 9.190169 > Cell parameter : c (A) = 9.244341 9.280652 > Cell angle : alpha (o) = 94.445522 94.848679 > Cell angle : beta (o) = 94.396312 94.820225 > Cell angle : gamma (o) = 97.250645 95.215131 > Cell volume : (A**3) = 780.522203 773.276956 5369,5381c5368,5380 < Kinetic energy (eV) = 1.303171 1.359498 < Potential energy (eV) = -1534.305137 -1534.030429 < Total energy (eV) = -1533.001966 -1532.670932 < Temperature (K) = 288.050558 300.500939 < C/S temperature (K) = 0.571521 0.576516 < Pressure (GPa) = 0.397798 -0.009524 < Cell parameter : a (A) = 9.564848 9.200052 < Cell parameter : b (A) = 8.826596 9.186988 < Cell parameter : c (A) = 9.236836 9.281332 < Cell angle : alpha (o) = 94.476304 94.844908 < Cell angle : beta (o) = 95.784870 94.827495 < Cell angle : gamma (o) = 97.476194 95.253284 < Cell volume : (A**3) = 765.961625 773.237876 --- > Kinetic energy (eV) = 1.304245 1.359492 > Potential energy (eV) = -1534.443510 -1534.034925 > Total energy (eV) = -1533.139265 -1532.675434 > Temperature (K) = 288.288039 300.499583 > C/S temperature (K) = 0.582266 0.576318 > Pressure (GPa) = 0.426069 -0.009295 > Cell parameter : a (A) = 9.559562 9.200008 > Cell parameter : b (A) = 8.827572 9.187633 > Cell parameter : c (A) = 9.237234 9.280349 > Cell angle : alpha (o) = 94.475370 94.846069 > Cell angle : beta (o) = 95.790180 94.827008 > Cell angle : gamma (o) = 97.436389 95.230664 > Cell volume : (A**3) = 765.724274 773.224140 5384,5396c5383,5395 < Kinetic energy (eV) = 1.379114 1.359634 < Potential energy (eV) = -1537.520859 -1534.054668 < Total energy (eV) = -1536.141745 -1532.695035 < Temperature (K) = 304.836906 300.531050 < C/S temperature (K) = 0.558525 0.576391 < Pressure (GPa) = 1.718913 0.002340 < Cell parameter : a (A) = 9.343307 9.201046 < Cell parameter : b (A) = 8.844537 9.184610 < Cell parameter : c (A) = 9.303367 9.281485 < Cell angle : alpha (o) = 94.484280 94.842404 < Cell angle : beta (o) = 96.775904 94.841025 < Cell angle : gamma (o) = 96.700860 95.263337 < Cell volume : (A**3) = 754.916517 773.110644 --- > Kinetic energy (eV) = 1.381811 1.359647 > Potential energy (eV) = -1537.570590 -1534.059479 > Total energy (eV) = -1536.188778 -1532.699832 > Temperature (K) = 305.433143 300.533844 > C/S temperature (K) = 0.560401 0.576208 > Pressure (GPa) = 1.730931 0.002658 > Cell parameter : a (A) = 9.338112 9.200968 > Cell parameter : b (A) = 8.847534 9.185271 > Cell parameter : c (A) = 9.304525 9.280517 > Cell angle : alpha (o) = 94.477055 94.843506 > Cell angle : beta (o) = 96.772873 94.840521 > Cell angle : gamma (o) = 96.658125 95.240577 > Cell volume : (A**3) = 754.933456 773.097121 5399,5411c5398,5410 < Kinetic energy (eV) = 1.424117 1.360079 < Potential energy (eV) = -1537.599266 -1534.079114 < Total energy (eV) = -1536.175149 -1532.719035 < Temperature (K) = 314.784210 300.629347 < C/S temperature (K) = 0.515262 0.575970 < Pressure (GPa) = 1.496301 0.012635 < Cell parameter : a (A) = 9.130354 9.200559 < Cell parameter : b (A) = 8.969287 9.183125 < Cell parameter : c (A) = 9.395870 9.282274 < Cell angle : alpha (o) = 94.119678 94.837420 < Cell angle : beta (o) = 96.864147 94.854978 < Cell angle : gamma (o) = 95.596028 95.265631 < Cell volume : (A**3) = 757.578571 773.003526 --- > Kinetic energy (eV) = 1.422927 1.360083 > Potential energy (eV) = -1537.575824 -1534.083729 > Total energy (eV) = -1536.152897 -1532.723646 > Temperature (K) = 314.521268 300.630309 > C/S temperature (K) = 0.509170 0.575745 > Pressure (GPa) = 1.462192 0.012714 > Cell parameter : a (A) = 9.127241 9.200459 > Cell parameter : b (A) = 8.975110 9.183822 > Cell parameter : c (A) = 9.396261 9.281315 > Cell angle : alpha (o) = 94.101837 94.838391 > Cell angle : beta (o) = 96.849086 94.854373 > Cell angle : gamma (o) = 95.570861 95.242855 > Cell volume : (A**3) = 757.925703 772.992490 5414,5426c5413,5425 < Kinetic energy (eV) = 1.393983 1.360311 < Potential energy (eV) = -1534.894195 -1534.084697 < Total energy (eV) = -1533.500212 -1532.724386 < Temperature (K) = 308.123530 300.680677 < C/S temperature (K) = 0.459052 0.575169 < Pressure (GPa) = -0.243659 0.010643 < Cell parameter : a (A) = 8.991041 9.199124 < Cell parameter : b (A) = 9.208897 9.183301 < Cell parameter : c (A) = 9.440276 9.283356 < Cell angle : alpha (o) = 93.463434 94.828009 < Cell angle : beta (o) = 96.144422 94.863810 < Cell angle : gamma (o) = 95.096384 95.264472 < Cell volume : (A**3) = 772.137661 772.997596 --- > Kinetic energy (eV) = 1.393396 1.360311 > Potential energy (eV) = -1534.833412 -1534.088864 > Total energy (eV) = -1533.440015 -1532.728553 > Temperature (K) = 307.993829 300.680744 > C/S temperature (K) = 0.463793 0.574979 > Pressure (GPa) = -0.283980 0.010442 > Cell parameter : a (A) = 8.989833 9.199016 > Cell parameter : b (A) = 9.215940 9.184042 > Cell parameter : c (A) = 9.438895 9.282394 > Cell angle : alpha (o) = 93.442096 94.828827 > Cell angle : beta (o) = 96.122977 94.863062 > Cell angle : gamma (o) = 95.093955 95.241835 > Cell volume : (A**3) = 772.568144 772.989584 5429,5441c5428,5440 < Kinetic energy (eV) = 1.373166 1.360398 < Potential energy (eV) = -1530.851569 -1534.062703 < Total energy (eV) = -1529.478403 -1532.702304 < Temperature (K) = 303.522111 300.700007 < C/S temperature (K) = 0.449958 0.574317 < Pressure (GPa) = -1.431457 0.000657 < Cell parameter : a (A) = 8.912811 9.197176 < Cell parameter : b (A) = 9.475054 9.185286 < Cell parameter : c (A) = 9.398560 9.284140 < Cell angle : alpha (o) = 93.086402 94.816161 < Cell angle : beta (o) = 95.191956 94.866042 < Cell angle : gamma (o) = 95.535713 95.266317 < Cell volume : (A**3) = 785.190520 773.080541 --- > Kinetic energy (eV) = 1.372203 1.360392 > Potential energy (eV) = -1530.824340 -1534.066656 > Total energy (eV) = -1529.452137 -1532.706264 > Temperature (K) = 303.309311 300.698626 > C/S temperature (K) = 0.444650 0.574092 > Pressure (GPa) = -1.440317 0.000404 > Cell parameter : a (A) = 8.912276 9.197066 > Cell parameter : b (A) = 9.480232 9.186057 > Cell parameter : c (A) = 9.395807 9.283166 > Cell angle : alpha (o) = 93.073311 94.816885 > Cell angle : beta (o) = 95.172436 94.865166 > Cell angle : gamma (o) = 95.543425 95.243887 > Cell volume : (A**3) = 785.368824 773.073797 5444,5456c5443,5455 < Kinetic energy (eV) = 1.330320 1.360195 < Potential energy (eV) = -1528.841304 -1534.027423 < Total energy (eV) = -1527.510984 -1532.667228 < Temperature (K) = 294.051579 300.655085 < C/S temperature (K) = 0.481997 0.573693 < Pressure (GPa) = -1.294352 -0.008094 < Cell parameter : a (A) = 8.863267 9.194920 < Cell parameter : b (A) = 9.650817 9.188431 < Cell parameter : c (A) = 9.302954 9.284267 < Cell angle : alpha (o) = 93.482121 94.807147 < Cell angle : beta (o) = 94.526274 94.863746 < Cell angle : gamma (o) = 96.556245 95.275033 < Cell volume : (A**3) = 786.127493 773.168696 --- > Kinetic energy (eV) = 1.329162 1.360181 > Potential energy (eV) = -1528.923345 -1534.031904 > Total energy (eV) = -1527.594183 -1532.671723 > Temperature (K) = 293.795552 300.651983 > C/S temperature (K) = 0.484103 0.573484 > Pressure (GPa) = -1.275429 -0.008217 > Cell parameter : a (A) = 8.862662 9.194806 > Cell parameter : b (A) = 9.651876 9.189204 > Cell parameter : c (A) = 9.300376 9.283282 > Cell angle : alpha (o) = 93.482799 94.807871 > Cell angle : beta (o) = 94.512845 94.862786 > Cell angle : gamma (o) = 96.556491 95.252755 > Cell volume : (A**3) = 785.957358 773.160848 5459,5471c5458,5470 < Kinetic energy (eV) = 1.293000 1.359744 < Potential energy (eV) = -1530.985204 -1534.007005 < Total energy (eV) = -1529.692204 -1532.647261 < Temperature (K) = 285.802374 300.555402 < C/S temperature (K) = 0.489723 0.573130 < Pressure (GPa) = -0.375356 -0.010667 < Cell parameter : a (A) = 8.827326 9.192453 < Cell parameter : b (A) = 9.667331 9.191645 < Cell parameter : c (A) = 9.230868 9.283908 < Cell angle : alpha (o) = 94.625098 94.805925 < Cell angle : beta (o) = 94.309325 94.860025 < Cell angle : gamma (o) = 97.418079 95.289416 < Cell volume : (A**3) = 775.672975 773.185503 --- > Kinetic energy (eV) = 1.292862 1.359729 > Potential energy (eV) = -1531.152133 -1534.012577 > Total energy (eV) = -1529.859271 -1532.652848 > Temperature (K) = 285.771946 300.552117 > C/S temperature (K) = 0.494035 0.572951 > Pressure (GPa) = -0.344310 -0.010584 > Cell parameter : a (A) = 8.826769 9.192336 > Cell parameter : b (A) = 9.664136 9.192392 > Cell parameter : c (A) = 9.229929 9.282924 > Cell angle : alpha (o) = 94.635657 94.806715 > Cell angle : beta (o) = 94.301394 94.859018 > Cell angle : gamma (o) = 97.398031 95.267153 > Cell volume : (A**3) = 775.322442 773.175355 5474,5486c5473,5485 < Kinetic energy (eV) = 1.309695 1.359410 < Potential energy (eV) = -1535.311751 -1534.015704 < Total energy (eV) = -1534.002056 -1532.656293 < Temperature (K) = 289.492650 300.481651 < C/S temperature (K) = 0.582670 0.573193 < Pressure (GPa) = 0.767888 -0.005665 < Cell parameter : a (A) = 8.812010 9.189917 < Cell parameter : b (A) = 9.530096 9.193902 < Cell parameter : c (A) = 9.240379 9.283618 < Cell angle : alpha (o) = 95.976317 94.813728 < Cell angle : beta (o) = 94.374256 94.856787 < Cell angle : gamma (o) = 97.427914 95.303672 < Cell volume : (A**3) = 762.132137 773.111814 --- > Kinetic energy (eV) = 1.311237 1.359406 > Potential energy (eV) = -1535.450412 -1534.022163 > Total energy (eV) = -1534.139175 -1532.662757 > Temperature (K) = 289.833566 300.480660 > C/S temperature (K) = 0.591278 0.573073 > Pressure (GPa) = 0.799473 -0.005369 > Cell parameter : a (A) = 8.812499 9.189804 > Cell parameter : b (A) = 9.524570 9.194606 > Cell parameter : c (A) = 9.241295 9.282646 > Cell angle : alpha (o) = 95.986292 94.814579 > Cell angle : beta (o) = 94.366789 94.855737 > Cell angle : gamma (o) = 97.387394 95.281288 > Cell volume : (A**3) = 761.877363 773.100035 5489,5501c5488,5500 < Kinetic energy (eV) = 1.399307 1.359675 < Potential energy (eV) = -1537.936532 -1534.041669 < Total energy (eV) = -1536.537224 -1532.681995 < Temperature (K) = 309.300381 300.540053 < C/S temperature (K) = 0.541836 0.572986 < Pressure (GPa) = 1.591243 0.004860 < Cell parameter : a (A) = 8.855107 9.187699 < Cell parameter : b (A) = 9.311836 9.194683 < Cell parameter : c (A) = 9.323111 9.283880 < Cell angle : alpha (o) = 96.825801 94.827053 < Cell angle : beta (o) = 94.349635 94.853428 < Cell angle : gamma (o) = 96.517344 95.311710 < Cell volume : (A**3) = 755.260936 772.993596 --- > Kinetic energy (eV) = 1.402076 1.359689 > Potential energy (eV) = -1537.972664 -1534.048325 > Total energy (eV) = -1536.570587 -1532.688636 > Temperature (K) = 309.912453 300.543122 > C/S temperature (K) = 0.538469 0.572844 > Pressure (GPa) = 1.593339 0.005172 > Cell parameter : a (A) = 8.858263 9.187608 > Cell parameter : b (A) = 9.306960 9.195350 > Cell parameter : c (A) = 9.324623 9.282924 > Cell angle : alpha (o) = 96.824768 94.827891 > Cell angle : beta (o) = 94.334802 94.852287 > Cell angle : gamma (o) = 96.473961 95.289187 > Cell volume : (A**3) = 755.348793 772.982477 5504,5516c5503,5515 < Kinetic energy (eV) = 1.418425 1.360061 < Potential energy (eV) = -1537.348514 -1534.063425 < Total energy (eV) = -1535.930090 -1532.703364 < Temperature (K) = 313.526040 300.625487 < C/S temperature (K) = 0.507923 0.572558 < Pressure (GPa) = 0.977163 0.011220 < Cell parameter : a (A) = 9.006603 9.186508 < Cell parameter : b (A) = 9.112045 9.194139 < Cell parameter : c (A) = 9.411514 9.284720 < Cell angle : alpha (o) = 96.763816 94.839795 < Cell angle : beta (o) = 93.936080 94.847393 < Cell angle : gamma (o) = 95.463399 95.312708 < Cell volume : (A**3) = 761.033962 772.914914 --- > Kinetic energy (eV) = 1.416951 1.360065 > Potential energy (eV) = -1537.311605 -1534.069794 > Total energy (eV) = -1535.894654 -1532.709729 > Temperature (K) = 313.200372 300.626394 > C/S temperature (K) = 0.511783 0.572442 > Pressure (GPa) = 0.931051 0.011222 > Cell parameter : a (A) = 9.012867 9.186459 > Cell parameter : b (A) = 9.109684 9.194787 > Cell parameter : c (A) = 9.411739 9.283772 > Cell angle : alpha (o) = 96.749483 94.840534 > Cell angle : beta (o) = 93.911973 94.846101 > Cell angle : gamma (o) = 95.439362 95.290175 > Cell volume : (A**3) = 761.468217 772.906725 5519,5531c5518,5530 < Kinetic energy (eV) = 1.393219 1.360278 < Potential energy (eV) = -1534.097103 -1534.063645 < Total energy (eV) = -1532.703884 -1532.703367 < Temperature (K) = 307.954570 300.673389 < C/S temperature (K) = 0.454850 0.571788 < Pressure (GPa) = -0.506246 0.007640 < Cell parameter : a (A) = 9.254663 9.186953 < Cell parameter : b (A) = 8.980190 9.192741 < Cell parameter : c (A) = 9.433820 9.285694 < Cell angle : alpha (o) = 95.998682 94.847369 < Cell angle : beta (o) = 93.331921 94.837488 < Cell angle : gamma (o) = 95.140210 95.311580 < Cell volume : (A**3) = 774.798527 772.927226 --- > Kinetic energy (eV) = 1.392563 1.360278 > Potential energy (eV) = -1534.027737 -1534.069519 > Total energy (eV) = -1532.635174 -1532.709241 > Temperature (K) = 307.809609 300.673343 > C/S temperature (K) = 0.454788 0.571673 > Pressure (GPa) = -0.544913 0.007389 > Cell parameter : a (A) = 9.261711 9.186951 > Cell parameter : b (A) = 8.979764 9.193381 > Cell parameter : c (A) = 9.431759 9.284739 > Cell angle : alpha (o) = 95.979351 94.847977 > Cell angle : beta (o) = 93.308695 94.836052 > Cell angle : gamma (o) = 95.138612 95.289184 > Cell volume : (A**3) = 775.235379 772.921945 5534,5546c5533,5545 < Kinetic energy (eV) = 1.367180 1.360323 < Potential energy (eV) = -1530.056850 -1534.037627 < Total energy (eV) = -1528.689670 -1532.677304 < Temperature (K) = 302.198943 300.683296 < C/S temperature (K) = 0.442433 0.570948 < Pressure (GPa) = -1.246249 -0.000599 < Cell parameter : a (A) = 9.506733 9.189030 < Cell parameter : b (A) = 8.904353 9.190868 < Cell parameter : c (A) = 9.373972 9.286267 < Cell angle : alpha (o) = 95.123880 94.849165 < Cell angle : beta (o) = 93.134483 94.826429 < Cell angle : gamma (o) = 95.736238 95.314338 < Cell volume : (A**3) = 784.769010 773.004120 --- > Kinetic energy (eV) = 1.366050 1.360315 > Potential energy (eV) = -1530.039563 -1534.043350 > Total energy (eV) = -1528.673513 -1532.683035 > Temperature (K) = 301.949237 300.681628 > C/S temperature (K) = 0.441205 0.570826 > Pressure (GPa) = -1.245937 -0.000840 > Cell parameter : a (A) = 9.511144 9.189056 > Cell parameter : b (A) = 8.904519 9.191506 > Cell parameter : c (A) = 9.370476 9.285296 > Cell angle : alpha (o) = 95.108969 94.849672 > Cell angle : beta (o) = 93.123924 94.824934 > Cell angle : gamma (o) = 95.741992 95.292124 > Cell volume : (A**3) = 784.875607 772.999567 5549,5561c5548,5560 < Kinetic energy (eV) = 1.319698 1.360061 < Potential energy (eV) = -1528.721227 -1534.003328 < Total energy (eV) = -1527.401529 -1532.643267 < Temperature (K) = 291.703589 300.625362 < C/S temperature (K) = 0.489586 0.570423 < Pressure (GPa) = -1.031244 -0.007249 < Cell parameter : a (A) = 9.657347 9.192051 < Cell parameter : b (A) = 8.860582 9.188737 < Cell parameter : c (A) = 9.282813 9.286245 < Cell angle : alpha (o) = 94.583612 94.847452 < Cell angle : beta (o) = 93.736266 94.819396 < Cell angle : gamma (o) = 96.788997 95.323852 < Cell volume : (A**3) = 783.998519 773.075052 --- > Kinetic energy (eV) = 1.318523 1.360046 > Potential energy (eV) = -1528.828149 -1534.009704 > Total energy (eV) = -1527.509626 -1532.649658 > Temperature (K) = 291.443913 300.622030 > C/S temperature (K) = 0.496602 0.570347 > Pressure (GPa) = -1.005313 -0.007321 > Cell parameter : a (A) = 9.657066 9.192075 > Cell parameter : b (A) = 8.860708 9.189371 > Cell parameter : c (A) = 9.279944 9.285261 > Cell angle : alpha (o) = 94.576907 94.847912 > Cell angle : beta (o) = 93.741215 94.817943 > Cell angle : gamma (o) = 96.782883 95.301742 > Cell volume : (A**3) = 783.758107 773.068977 5564,5576c5563,5575 < Kinetic energy (eV) = 1.290299 1.359613 < Potential energy (eV) = -1531.564542 -1533.987694 < Total energy (eV) = -1530.274244 -1532.628081 < Temperature (K) = 285.205355 300.526516 < C/S temperature (K) = 0.497182 0.569954 < Pressure (GPa) = -0.331461 -0.009419 < Cell parameter : a (A) = 9.647652 9.194972 < Cell parameter : b (A) = 8.833670 9.186461 < Cell parameter : c (A) = 9.234075 9.285911 < Cell angle : alpha (o) = 94.459301 94.844963 < Cell angle : beta (o) = 94.978381 94.820415 < Cell angle : gamma (o) = 97.521747 95.337941 < Cell volume : (A**3) = 774.081460 773.081503 --- > Kinetic energy (eV) = 1.290410 1.359599 > Potential energy (eV) = -1531.748312 -1533.995208 > Total energy (eV) = -1530.457902 -1532.635609 > Temperature (K) = 285.229863 300.523362 > C/S temperature (K) = 0.500664 0.569900 > Pressure (GPa) = -0.298970 -0.009285 > Cell parameter : a (A) = 9.642975 9.194966 > Cell parameter : b (A) = 8.834015 9.187094 > Cell parameter : c (A) = 9.233430 9.284929 > Cell angle : alpha (o) = 94.458840 94.845418 > Cell angle : beta (o) = 94.991210 94.819053 > Cell angle : gamma (o) = 97.491131 95.315777 > Cell volume : (A**3) = 773.723793 773.073174 5579,5591c5578,5590 < Kinetic energy (eV) = 1.321491 1.359371 < Potential energy (eV) = -1535.928317 -1534.000055 < Total energy (eV) = -1534.606826 -1532.640684 < Temperature (K) = 292.100085 300.472844 < C/S temperature (K) = 0.593104 0.570101 < Pressure (GPa) = 0.717794 -0.004941 < Cell parameter : a (A) = 9.487954 9.196838 < Cell parameter : b (A) = 8.826430 9.184168 < Cell parameter : c (A) = 9.264888 9.285777 < Cell angle : alpha (o) = 94.537667 94.843006 < Cell angle : beta (o) = 96.252110 94.829534 < Cell angle : gamma (o) = 97.316147 95.350541 < Cell volume : (A**3) = 761.582480 773.008261 --- > Kinetic energy (eV) = 1.323608 1.359370 > Potential energy (eV) = -1536.060883 -1534.008365 > Total energy (eV) = -1534.737275 -1532.648995 > Temperature (K) = 292.568027 300.472691 > C/S temperature (K) = 0.597780 0.570078 > Pressure (GPa) = 0.745920 -0.004624 > Cell parameter : a (A) = 9.481216 9.196789 > Cell parameter : b (A) = 8.828175 9.184807 > Cell parameter : c (A) = 9.266318 9.284810 > Cell angle : alpha (o) = 94.536004 94.843447 > Cell angle : beta (o) = 96.259561 94.828229 > Cell angle : gamma (o) = 97.264929 95.328192 > Cell volume : (A**3) = 761.394520 772.998788 5594,5606c5593,5605 < Kinetic energy (eV) = 1.417053 1.359736 < Potential energy (eV) = -1538.026378 -1534.025538 < Total energy (eV) = -1536.609325 -1532.665802 < Temperature (K) = 313.222962 300.553541 < C/S temperature (K) = 0.525325 0.569818 < Pressure (GPa) = 1.592745 0.005131 < Cell parameter : a (A) = 9.259018 9.197231 < Cell parameter : b (A) = 8.879927 9.182242 < Cell parameter : c (A) = 9.349975 9.286183 < Cell angle : alpha (o) = 94.440242 94.840457 < Cell angle : beta (o) = 96.886556 94.842553 < Cell angle : gamma (o) = 96.288784 95.356479 < Cell volume : (A**3) = 755.409842 772.896879 --- > Kinetic energy (eV) = 1.419293 1.359749 > Potential energy (eV) = -1538.046172 -1534.033921 > Total energy (eV) = -1536.626879 -1532.674172 > Temperature (K) = 313.717947 300.556522 > C/S temperature (K) = 0.526072 0.569799 > Pressure (GPa) = 1.583279 0.005391 > Cell parameter : a (A) = 9.253362 9.197147 > Cell parameter : b (A) = 8.884740 9.182908 > Cell parameter : c (A) = 9.351702 9.285234 > Cell angle : alpha (o) = 94.427760 94.840816 > Cell angle : beta (o) = 96.878087 94.841202 > Cell angle : gamma (o) = 96.240884 95.333968 > Cell volume : (A**3) = 755.604211 772.888695 5609,5621c5608,5620 < Kinetic energy (eV) = 1.408715 1.360044 < Potential energy (eV) = -1536.950558 -1534.043934 < Total energy (eV) = -1535.541843 -1532.683891 < Temperature (K) = 311.379848 300.621631 < C/S temperature (K) = 0.501012 0.569385 < Pressure (GPa) = 0.937132 0.010950 < Cell parameter : a (A) = 9.064653 9.196398 < Cell parameter : b (A) = 9.045967 9.181385 < Cell parameter : c (A) = 9.423349 9.287046 < Cell angle : alpha (o) = 93.938036 94.834781 < Cell angle : beta (o) = 96.600413 94.853609 < Cell angle : gamma (o) = 95.329580 95.356310 < Cell volume : (A**3) = 761.797410 772.827071 --- > Kinetic energy (eV) = 1.407466 1.360049 > Potential energy (eV) = -1536.895976 -1534.051921 > Total energy (eV) = -1535.488509 -1532.691872 > Temperature (K) = 311.103850 300.622857 > C/S temperature (K) = 0.494035 0.569323 > Pressure (GPa) = 0.885890 0.010881 > Cell parameter : a (A) = 9.061619 9.196295 > Cell parameter : b (A) = 9.053827 9.182096 > Cell parameter : c (A) = 9.423300 9.286102 > Cell angle : alpha (o) = 93.914800 94.834992 > Cell angle : beta (o) = 96.576699 94.852117 > Cell angle : gamma (o) = 95.308636 95.333809 > Cell volume : (A**3) = 762.292957 772.822056 5624,5636c5623,5635 < Kinetic energy (eV) = 1.388115 1.360219 < Potential energy (eV) = -1533.432476 -1534.040113 < Total energy (eV) = -1532.044361 -1532.679894 < Temperature (K) = 306.826422 300.660411 < C/S temperature (K) = 0.460507 0.568705 < Pressure (GPa) = -0.566203 0.007145 < Cell parameter : a (A) = 8.947202 9.194840 < Cell parameter : b (A) = 9.303246 9.182147 < Cell parameter : c (A) = 9.428663 9.287931 < Cell angle : alpha (o) = 93.338600 94.825430 < Cell angle : beta (o) = 95.726715 94.859066 < Cell angle : gamma (o) = 95.211237 95.355403 < Cell volume : (A**3) = 775.882769 772.846169 --- > Kinetic energy (eV) = 1.387244 1.360219 > Potential energy (eV) = -1533.355558 -1534.047569 > Total energy (eV) = -1531.968314 -1532.687350 > Temperature (K) = 306.633981 300.660427 > C/S temperature (K) = 0.457057 0.568621 > Pressure (GPa) = -0.598895 0.006875 > Cell parameter : a (A) = 8.945950 9.194730 > Cell parameter : b (A) = 9.311286 9.182904 > Cell parameter : c (A) = 9.426171 9.286978 > Cell angle : alpha (o) = 93.318109 94.825511 > Cell angle : beta (o) = 95.698808 94.857409 > Cell angle : gamma (o) = 95.216536 95.333076 > Cell volume : (A**3) = 776.291658 772.843741 5639,5651c5638,5650 < Kinetic energy (eV) = 1.358500 1.360208 < Potential energy (eV) = -1529.716511 -1534.013258 < Total energy (eV) = -1528.358011 -1532.653050 < Temperature (K) = 300.280374 300.658051 < C/S temperature (K) = 0.446646 0.567947 < Pressure (GPa) = -1.362340 -0.001449 < Cell parameter : a (A) = 8.886033 9.192922 < Cell parameter : b (A) = 9.549402 9.184428 < Cell parameter : c (A) = 9.362320 9.288393 < Cell angle : alpha (o) = 93.247530 94.815630 < Cell angle : beta (o) = 94.870809 94.859139 < Cell angle : gamma (o) = 95.960461 95.359161 < Cell volume : (A**3) = 785.583569 772.925283 --- > Kinetic energy (eV) = 1.357062 1.360200 > Potential energy (eV) = -1529.719281 -1534.020685 > Total energy (eV) = -1528.362219 -1532.660485 > Temperature (K) = 299.962645 300.656093 > C/S temperature (K) = 0.450644 0.567888 > Pressure (GPa) = -1.356242 -0.001672 > Cell parameter : a (A) = 8.885317 9.192808 > Cell parameter : b (A) = 9.554072 9.185209 > Cell parameter : c (A) = 9.358710 9.287423 > Cell angle : alpha (o) = 93.242428 94.815679 > Cell angle : beta (o) = 94.848474 94.857354 > Cell angle : gamma (o) = 95.972960 95.337050 > Cell volume : (A**3) = 785.615311 772.923067 5654,5666c5653,5665 < Kinetic energy (eV) = 1.311843 1.359910 < Potential energy (eV) = -1529.230049 -1533.983732 < Total energy (eV) = -1527.918205 -1532.623822 < Temperature (K) = 289.967459 300.592059 < C/S temperature (K) = 0.495629 0.567500 < Pressure (GPa) = -1.142498 -0.008496 < Cell parameter : a (A) = 8.849713 9.190803 < Cell parameter : b (A) = 9.675760 9.187461 < Cell parameter : c (A) = 9.275491 9.288313 < Cell angle : alpha (o) = 93.966488 94.810388 < Cell angle : beta (o) = 94.407963 94.856354 < Cell angle : gamma (o) = 97.013212 95.369372 < Cell volume : (A**3) = 783.484239 772.990462 --- > Kinetic energy (eV) = 1.310723 1.359894 > Potential energy (eV) = -1529.372290 -1533.991991 > Total energy (eV) = -1528.061567 -1532.632097 > Temperature (K) = 289.719871 300.588585 > C/S temperature (K) = 0.498306 0.567459 > Pressure (GPa) = -1.115188 -0.008551 > Cell parameter : a (A) = 8.849043 9.190686 > Cell parameter : b (A) = 9.675189 9.188234 > Cell parameter : c (A) = 9.272988 9.287334 > Cell angle : alpha (o) = 93.978139 94.810509 > Cell angle : beta (o) = 94.394017 94.854494 > Cell angle : gamma (o) = 97.010892 95.347383 > Cell volume : (A**3) = 783.175307 772.986353 5669,5681c5668,5680 < Kinetic energy (eV) = 1.291751 1.359492 < Potential energy (eV) = -1532.661602 -1533.975621 < Total energy (eV) = -1531.369851 -1532.616129 < Temperature (K) = 285.526261 300.499631 < C/S temperature (K) = 0.492635 0.567041 < Pressure (GPa) = -0.203560 -0.009825 < Cell parameter : a (A) = 8.821981 9.188541 < Cell parameter : b (A) = 9.630921 9.190182 < Cell parameter : c (A) = 9.234898 9.287985 < Cell angle : alpha (o) = 95.239703 94.813022 < Cell angle : beta (o) = 94.348717 94.853240 < Cell angle : gamma (o) = 97.582740 95.382950 < Cell volume : (A**3) = 771.445411 772.980983 --- > Kinetic energy (eV) = 1.292355 1.359480 > Potential energy (eV) = -1532.862298 -1533.985061 > Total energy (eV) = -1531.569943 -1532.625581 > Temperature (K) = 285.659761 300.496997 > C/S temperature (K) = 0.507694 0.567092 > Pressure (GPa) = -0.168511 -0.009666 > Cell parameter : a (A) = 8.821733 9.188423 > Cell parameter : b (A) = 9.625748 9.190918 > Cell parameter : c (A) = 9.234827 9.287012 > Cell angle : alpha (o) = 95.258126 94.813255 > Cell angle : beta (o) = 94.339894 94.851337 > Cell angle : gamma (o) = 97.552266 95.360910 > Cell volume : (A**3) = 771.046612 772.974452 5684,5696c5683,5695 < Kinetic energy (eV) = 1.334651 1.359340 < Potential energy (eV) = -1536.778409 -1533.992711 < Total energy (eV) = -1535.443758 -1532.633371 < Temperature (K) = 295.008884 300.466151 < C/S temperature (K) = 0.593726 0.567204 < Pressure (GPa) = 1.145190 -0.002954 < Cell parameter : a (A) = 8.817859 9.186281 < Cell parameter : b (A) = 9.444940 9.191735 < Cell parameter : c (A) = 9.271783 9.287887 < Cell angle : alpha (o) = 96.422180 94.822834 < Cell angle : beta (o) = 94.431098 94.850666 < Cell angle : gamma (o) = 97.164191 95.393812 < Cell volume : (A**3) = 758.091211 772.890192 --- > Kinetic energy (eV) = 1.337561 1.359346 > Potential energy (eV) = -1536.898365 -1534.002825 > Total energy (eV) = -1535.560804 -1532.643478 > Temperature (K) = 295.652107 300.467455 > C/S temperature (K) = 0.595861 0.567268 > Pressure (GPa) = 1.176265 -0.002601 > Cell parameter : a (A) = 8.819476 9.186173 > Cell parameter : b (A) = 9.437997 9.192425 > Cell parameter : c (A) = 9.273563 9.286930 > Cell angle : alpha (o) = 96.432461 94.823128 > Cell angle : beta (o) = 94.418950 94.848700 > Cell angle : gamma (o) = 97.112242 95.371589 > Cell volume : (A**3) = 757.910499 772.882599 5699,5711c5698,5710 < Kinetic energy (eV) = 1.431865 1.359780 < Potential energy (eV) = -1538.138136 -1534.017835 < Total energy (eV) = -1536.706272 -1532.658055 < Temperature (K) = 316.496796 300.563306 < C/S temperature (K) = 0.526353 0.566956 < Pressure (GPa) = 1.799438 0.007955 < Cell parameter : a (A) = 8.892979 9.184503 < Cell parameter : b (A) = 9.216946 9.191888 < Cell parameter : c (A) = 9.358387 9.288314 < Cell angle : alpha (o) = 96.888765 94.835355 < Cell angle : beta (o) = 94.273916 94.847170 < Cell angle : gamma (o) = 96.063151 95.397868 < Cell volume : (A**3) = 754.313674 772.777607 --- > Kinetic energy (eV) = 1.432845 1.359792 > Potential energy (eV) = -1538.139813 -1534.027897 > Total energy (eV) = -1536.706968 -1532.668106 > Temperature (K) = 316.713471 300.565916 > C/S temperature (K) = 0.519451 0.566978 > Pressure (GPa) = 1.780109 0.008191 > Cell parameter : a (A) = 8.898276 9.184428 > Cell parameter : b (A) = 9.211736 9.192542 > Cell parameter : c (A) = 9.359962 9.287373 > Cell angle : alpha (o) = 96.880834 94.835599 > Cell angle : beta (o) = 94.250188 94.845073 > Cell angle : gamma (o) = 96.017514 95.375503 > Cell volume : (A**3) = 754.575451 772.771647 5714,5726c5713,5725 < Kinetic energy (eV) = 1.403385 1.360043 < Potential energy (eV) = -1536.416004 -1534.032282 < Total energy (eV) = -1535.012619 -1532.672239 < Temperature (K) = 310.201773 300.621369 < C/S temperature (K) = 0.493257 0.566512 < Pressure (GPa) = 0.576568 0.011274 < Cell parameter : a (A) = 9.090011 9.183934 < Cell parameter : b (A) = 9.043712 9.190995 < Cell parameter : c (A) = 9.426995 9.289149 < Cell angle : alpha (o) = 96.475496 94.845235 < Cell angle : beta (o) = 93.743394 94.840521 < Cell angle : gamma (o) = 95.233521 95.396878 < Cell volume : (A**3) = 764.574979 772.728193 --- > Kinetic energy (eV) = 1.402485 1.360049 > Potential energy (eV) = -1536.343567 -1534.041847 > Total energy (eV) = -1534.941083 -1532.681798 > Temperature (K) = 310.002727 300.622764 > C/S temperature (K) = 0.494601 0.566542 > Pressure (GPa) = 0.518523 0.011153 > Cell parameter : a (A) = 9.098446 9.183910 > Cell parameter : b (A) = 9.041525 9.191632 > Cell parameter : c (A) = 9.426320 9.288210 > Cell angle : alpha (o) = 96.453075 94.845343 > Cell angle : beta (o) = 93.712740 94.838251 > Cell angle : gamma (o) = 95.216599 95.374546 > Cell volume : (A**3) = 765.135072 772.725643 5729,5741c5728,5740 < Kinetic energy (eV) = 1.384329 1.360188 < Potential energy (eV) = -1532.483880 -1534.023010 < Total energy (eV) = -1531.099551 -1532.662822 < Temperature (K) = 305.989651 300.653515 < C/S temperature (K) = 0.459794 0.565873 < Pressure (GPa) = -1.022645 0.004864 < Cell parameter : a (A) = 9.359500 9.184985 < Cell parameter : b (A) = 8.944079 9.189517 < Cell parameter : c (A) = 9.421795 9.289944 < Cell angle : alpha (o) = 95.608620 94.849806 < Cell angle : beta (o) = 93.251584 94.831006 < Cell angle : gamma (o) = 95.314571 95.396385 < Cell volume : (A**3) = 779.844646 772.770807 --- > Kinetic energy (eV) = 1.383391 1.360189 > Potential energy (eV) = -1532.400704 -1534.032020 > Total energy (eV) = -1531.017313 -1532.671831 > Temperature (K) = 305.782235 300.653659 > C/S temperature (K) = 0.455482 0.565877 > Pressure (GPa) = -1.052959 0.004567 > Cell parameter : a (A) = 9.367496 9.185009 > Cell parameter : b (A) = 8.943708 9.190147 > Cell parameter : c (A) = 9.418545 9.288990 > Cell angle : alpha (o) = 95.585010 94.849772 > Cell angle : beta (o) = 93.230421 94.828624 > Cell angle : gamma (o) = 95.321523 95.374228 > Cell volume : (A**3) = 780.252713 772.770715 5744,5756c5743,5755 < Kinetic energy (eV) = 1.349784 1.360126 < Potential energy (eV) = -1529.101710 -1533.993716 < Total energy (eV) = -1527.751926 -1532.633590 < Temperature (K) = 298.353893 300.639827 < C/S temperature (K) = 0.459077 0.565237 < Pressure (GPa) = -1.480768 -0.004022 < Cell parameter : a (A) = 9.585471 9.187369 < Cell parameter : b (A) = 8.887388 9.187718 < Cell parameter : c (A) = 9.345927 9.290277 < Cell angle : alpha (o) = 94.862001 94.849879 < Cell angle : beta (o) = 93.368193 94.822299 < Cell angle : gamma (o) = 96.184349 95.401076 < Cell volume : (A**3) = 786.842019 772.854564 --- > Kinetic energy (eV) = 1.348191 1.360117 > Potential energy (eV) = -1529.122365 -1534.002796 > Total energy (eV) = -1527.774174 -1532.642679 > Temperature (K) = 298.001648 300.637873 > C/S temperature (K) = 0.462296 0.565260 > Pressure (GPa) = -1.469018 -0.004243 > Cell parameter : a (A) = 9.589204 9.187415 > Cell parameter : b (A) = 8.887436 9.188345 > Cell parameter : c (A) = 9.341854 9.289305 > Cell angle : alpha (o) = 94.846495 94.849752 > Cell angle : beta (o) = 93.367764 94.819928 > Cell angle : gamma (o) = 96.193324 95.379104 > Cell volume : (A**3) = 786.815757 772.854317 5759,5771c5758,5770 < Kinetic energy (eV) = 1.303344 1.359790 < Potential energy (eV) = -1529.522294 -1533.967258 < Total energy (eV) = -1528.218950 -1532.607468 < Temperature (K) = 288.088901 300.565561 < C/S temperature (K) = 0.499535 0.564849 < Pressure (GPa) = -0.877371 -0.009220 < Cell parameter : a (A) = 9.671062 9.190231 < Cell parameter : b (A) = 8.848004 9.185708 < Cell parameter : c (A) = 9.260952 9.290103 < Cell angle : alpha (o) = 94.520154 94.847928 < Cell angle : beta (o) = 94.263453 94.818992 < Cell angle : gamma (o) = 97.198149 95.411709 < Cell volume : (A**3) = 780.918388 772.902279 --- > Kinetic energy (eV) = 1.302353 1.359775 > Potential energy (eV) = -1529.687432 -1533.977261 > Total energy (eV) = -1528.385079 -1532.617486 > Temperature (K) = 287.869806 300.562323 > C/S temperature (K) = 0.499029 0.564868 > Pressure (GPa) = -0.842867 -0.009239 > Cell parameter : a (A) = 9.668918 9.190264 > Cell parameter : b (A) = 8.847998 9.186331 > Cell parameter : c (A) = 9.258523 9.289123 > Cell angle : alpha (o) = 94.513929 94.847765 > Cell angle : beta (o) = 94.281253 94.816741 > Cell angle : gamma (o) = 97.186246 95.389797 > Cell volume : (A**3) = 780.548266 772.899843 5774,5786c5773,5785 < Kinetic energy (eV) = 1.294405 1.359405 < Potential energy (eV) = -1533.487230 -1533.964435 < Total energy (eV) = -1532.192825 -1532.605029 < Temperature (K) = 286.113043 300.480546 < C/S temperature (K) = 0.543634 0.564724 < Pressure (GPa) = 0.226453 -0.007995 < Cell parameter : a (A) = 9.588689 9.192575 < Cell parameter : b (A) = 8.820853 9.183562 < Cell parameter : c (A) = 9.236508 9.289788 < Cell angle : alpha (o) = 94.525548 94.846031 < Cell angle : beta (o) = 95.565096 94.823381 < Cell angle : gamma (o) = 97.578722 95.424456 < Cell volume : (A**3) = 767.417292 772.870014 --- > Kinetic energy (eV) = 1.295530 1.359397 > Potential energy (eV) = -1533.687126 -1533.975554 > Total energy (eV) = -1532.391596 -1532.616157 > Temperature (K) = 286.361718 300.478790 > C/S temperature (K) = 0.568997 0.564893 > Pressure (GPa) = 0.268224 -0.007769 > Cell parameter : a (A) = 9.581929 9.192568 > Cell parameter : b (A) = 8.821425 9.184185 > Cell parameter : c (A) = 9.236944 9.288816 > Cell angle : alpha (o) = 94.523014 94.845855 > Cell angle : beta (o) = 95.587176 94.821273 > Cell angle : gamma (o) = 97.535078 95.402416 > Cell volume : (A**3) = 767.016197 772.865233 5789,5801c5788,5800 < Kinetic energy (eV) = 1.354521 1.359377 < Potential energy (eV) = -1537.289413 -1533.983879 < Total energy (eV) = -1535.934892 -1532.624502 < Temperature (K) = 299.400848 300.474232 < C/S temperature (K) = 0.588052 0.564860 < Pressure (GPa) = 1.387806 0.000049 < Cell parameter : a (A) = 9.387198 9.193713 < Cell parameter : b (A) = 8.830598 9.181498 < Cell parameter : c (A) = 9.293230 9.289808 < Cell angle : alpha (o) = 94.581849 94.844486 < Cell angle : beta (o) = 96.599935 94.833770 < Cell angle : gamma (o) = 96.958661 95.433428 < Cell volume : (A**3) = 756.170746 772.772358 --- > Kinetic energy (eV) = 1.358362 1.359391 > Potential energy (eV) = -1537.382031 -1533.995475 > Total energy (eV) = -1536.023669 -1532.636084 > Temperature (K) = 300.249903 300.477451 > C/S temperature (K) = 0.593980 0.565063 > Pressure (GPa) = 1.412885 0.000428 > Cell parameter : a (A) = 9.379279 9.193660 > Cell parameter : b (A) = 8.833606 9.182135 > Cell parameter : c (A) = 9.295572 9.288855 > Cell angle : alpha (o) = 94.571891 94.844253 > Cell angle : beta (o) = 96.609447 94.831730 > Cell angle : gamma (o) = 96.896790 95.411156 > Cell volume : (A**3) = 756.086515 772.767112 5804,5816c5803,5815 < Kinetic energy (eV) = 1.432773 1.359804 < Potential energy (eV) = -1538.021043 -1534.007351 < Total energy (eV) = -1536.588270 -1532.647547 < Temperature (K) = 316.697616 300.568554 < C/S temperature (K) = 0.518028 0.564588 < Pressure (GPa) = 1.513634 0.008849 < Cell parameter : a (A) = 9.167791 9.193562 < Cell parameter : b (A) = 8.932013 9.180047 < Cell parameter : c (A) = 9.386531 9.290371 < Cell angle : alpha (o) = 94.327906 94.841483 < Cell angle : beta (o) = 96.827016 94.845359 < Cell angle : gamma (o) = 95.836719 95.435773 < Cell volume : (A**3) = 756.238461 772.676230 --- > Kinetic energy (eV) = 1.431973 1.359813 > Potential energy (eV) = -1537.995993 -1534.018734 > Total energy (eV) = -1536.564020 -1532.658921 > Temperature (K) = 316.520775 300.570726 > C/S temperature (K) = 0.510044 0.564743 > Pressure (GPa) = 1.474753 0.008999 > Cell parameter : a (A) = 9.162169 9.193477 > Cell parameter : b (A) = 8.939142 9.180722 > Cell parameter : c (A) = 9.388304 9.289433 > Cell angle : alpha (o) = 94.302171 94.841101 > Cell angle : beta (o) = 96.815424 94.843263 > Cell angle : gamma (o) = 95.789757 95.413357 > Cell volume : (A**3) = 756.641348 772.673358 5819,5831c5818,5830 < Kinetic energy (eV) = 1.398669 1.360028 < Potential energy (eV) = -1535.775573 -1534.017572 < Total energy (eV) = -1534.376904 -1532.657543 < Temperature (K) = 309.159259 300.618211 < C/S temperature (K) = 0.474801 0.564069 < Pressure (GPa) = 0.104164 0.009262 < Cell parameter : a (A) = 9.009719 9.192500 < Cell parameter : b (A) = 9.148591 9.179865 < Cell parameter : c (A) = 9.441302 9.291243 < Cell angle : alpha (o) = 93.737542 94.835102 < Cell angle : beta (o) = 96.232611 94.853378 < Cell angle : gamma (o) = 95.184375 95.434320 < Cell volume : (A**3) = 768.232690 772.650545 --- > Kinetic energy (eV) = 1.397846 1.360033 > Potential energy (eV) = -1535.680977 -1534.028342 > Total energy (eV) = -1534.283131 -1532.668309 > Temperature (K) = 308.977299 300.619319 > C/S temperature (K) = 0.470967 0.564201 > Pressure (GPa) = 0.042803 0.009052 > Cell parameter : a (A) = 9.006995 9.192399 > Cell parameter : b (A) = 9.158406 9.180593 > Cell parameter : c (A) = 9.440372 9.290306 > Cell angle : alpha (o) = 93.704436 94.834531 > Cell angle : beta (o) = 96.207265 94.851147 > Cell angle : gamma (o) = 95.171886 95.411961 > Cell volume : (A**3) = 768.838923 772.651193 5834,5846c5833,5845 < Kinetic energy (eV) = 1.379037 1.360137 < Potential energy (eV) = -1531.745027 -1534.004511 < Total energy (eV) = -1530.365990 -1532.644374 < Temperature (K) = 304.819956 300.642359 < C/S temperature (K) = 0.458598 0.563463 < Pressure (GPa) = -1.147785 0.002457 < Cell parameter : a (A) = 8.918061 9.190922 < Cell parameter : b (A) = 9.413463 9.181208 < Cell parameter : c (A) = 9.413430 9.291945 < Cell angle : alpha (o) = 93.304167 94.826303 < Cell angle : beta (o) = 95.325823 94.856093 < Cell angle : gamma (o) = 95.476461 95.434562 < Cell volume : (A**3) = 781.488135 772.701336 --- > Kinetic energy (eV) = 1.377860 1.360136 > Potential energy (eV) = -1531.666697 -1534.014770 > Total energy (eV) = -1530.288837 -1532.654634 > Temperature (K) = 304.559713 300.641965 > C/S temperature (K) = 0.452548 0.563559 > Pressure (GPa) = -1.167393 0.002142 > Cell parameter : a (A) = 8.916770 9.190815 > Cell parameter : b (A) = 9.421797 9.181979 > Cell parameter : c (A) = 9.409816 9.290993 > Cell angle : alpha (o) = 93.282458 94.825611 > Cell angle : beta (o) = 95.301266 94.853734 > Cell angle : gamma (o) = 95.488379 95.412400 > Cell volume : (A**3) = 781.803368 772.703792 5849,5861c5848,5860 < Kinetic energy (eV) = 1.339294 1.360018 < Potential energy (eV) = -1529.044669 -1533.976169 < Total energy (eV) = -1527.705375 -1532.616151 < Temperature (K) = 296.035161 300.616032 < C/S temperature (K) = 0.479014 0.562980 < Pressure (GPa) = -1.284570 -0.004909 < Cell parameter : a (A) = 8.864964 9.189060 < Cell parameter : b (A) = 9.613822 9.183680 < Cell parameter : c (A) = 9.326224 9.292141 < Cell angle : alpha (o) = 93.551177 94.819017 < Cell angle : beta (o) = 94.641515 94.854867 < Cell angle : gamma (o) = 96.444142 95.440331 < Cell volume : (A**3) = 785.199732 772.772755 --- > Kinetic energy (eV) = 1.337529 1.360007 > Potential energy (eV) = -1529.103802 -1533.986707 > Total energy (eV) = -1527.766273 -1532.626701 > Temperature (K) = 295.645028 300.613411 > C/S temperature (K) = 0.484864 0.563109 > Pressure (GPa) = -1.262288 -0.005092 > Cell parameter : a (A) = 8.863983 9.188947 > Cell parameter : b (A) = 9.617020 9.184465 > Cell parameter : c (A) = 9.322114 9.291170 > Cell angle : alpha (o) = 93.551510 94.818330 > Cell angle : beta (o) = 94.626112 94.852434 > Cell angle : gamma (o) = 96.455537 95.418361 > Cell volume : (A**3) = 785.027846 772.774215 5864,5876c5863,5875 < Kinetic energy (eV) = 1.296614 1.359658 < Potential energy (eV) = -1530.407921 -1533.955895 < Total energy (eV) = -1529.111308 -1532.596237 < Temperature (K) = 286.601149 300.536402 < C/S temperature (K) = 0.495335 0.562596 < Pressure (GPa) = -0.640711 -0.008570 < Cell parameter : a (A) = 8.830398 9.187022 < Cell parameter : b (A) = 9.666841 9.186425 < Cell parameter : c (A) = 9.250185 9.291903 < Cell angle : alpha (o) = 94.539980 94.817432 < Cell angle : beta (o) = 94.384876 94.852196 < Cell angle : gamma (o) = 97.377153 95.451336 < Cell volume : (A**3) = 777.619546 772.800294 --- > Kinetic energy (eV) = 1.295922 1.359642 > Potential energy (eV) = -1530.611598 -1533.967530 > Total energy (eV) = -1529.315676 -1532.607888 > Temperature (K) = 286.448393 300.532928 > C/S temperature (K) = 0.500151 0.562752 > Pressure (GPa) = -0.601452 -0.008532 > Cell parameter : a (A) = 8.829613 9.186906 > Cell parameter : b (A) = 9.663874 9.187189 > Cell parameter : c (A) = 9.248141 9.290926 > Cell angle : alpha (o) = 94.557743 94.816850 > Cell angle : beta (o) = 94.378505 94.849741 > Cell angle : gamma (o) = 97.364042 95.429416 > Cell volume : (A**3) = 777.150124 772.799078 5879,5891c5878,5890 < Kinetic energy (eV) = 1.300459 1.359324 < Potential energy (eV) = -1534.669389 -1533.959926 < Total energy (eV) = -1533.368930 -1532.600602 < Temperature (K) = 287.451148 300.462474 < C/S temperature (K) = 0.579824 0.562693 < Pressure (GPa) = 0.388480 -0.006471 < Cell parameter : a (A) = 8.811644 9.184901 < Cell parameter : b (A) = 9.557383 9.188521 < Cell parameter : c (A) = 9.244802 9.291637 < Cell angle : alpha (o) = 95.817337 94.823081 < Cell angle : beta (o) = 94.435980 94.849845 < Cell angle : gamma (o) = 97.540992 95.463142 < Cell volume : (A**3) = 764.603936 772.753987 --- > Kinetic energy (eV) = 1.302123 1.359317 > Potential energy (eV) = -1534.873989 -1533.972652 > Total energy (eV) = -1533.571866 -1532.613334 > Temperature (K) = 287.818948 300.461098 > C/S temperature (K) = 0.599189 0.562958 > Pressure (GPa) = 0.431450 -0.006190 > Cell parameter : a (A) = 8.811989 9.184788 > Cell parameter : b (A) = 9.550115 9.189240 > Cell parameter : c (A) = 9.245711 9.290671 > Cell angle : alpha (o) = 95.836556 94.822611 > Cell angle : beta (o) = 94.431809 94.847380 > Cell angle : gamma (o) = 97.494294 95.441082 > Cell volume : (A**3) = 764.192076 772.750451 5894,5906c5893,5905 < Kinetic energy (eV) = 1.377660 1.359427 < Potential energy (eV) = -1537.882260 -1533.981962 < Total energy (eV) = -1536.504600 -1532.622535 < Temperature (K) = 304.515519 300.485244 < C/S temperature (K) = 0.575824 0.562767 < Pressure (GPa) = 1.466231 0.001722 < Cell parameter : a (A) = 8.837704 9.182951 < Cell parameter : b (A) = 9.344402 9.189397 < Cell parameter : c (A) = 9.312521 9.291754 < Cell angle : alpha (o) = 96.708578 94.833673 < Cell angle : beta (o) = 94.463199 94.847673 < Cell angle : gamma (o) = 96.738732 95.470308 < Cell volume : (A**3) = 755.241277 772.655601 --- > Kinetic energy (eV) = 1.382082 1.359445 > Potential energy (eV) = -1537.952460 -1533.995010 > Total energy (eV) = -1536.570379 -1532.635565 > Temperature (K) = 305.492828 300.489366 > C/S temperature (K) = 0.570357 0.562999 > Pressure (GPa) = 1.483425 0.002106 > Cell parameter : a (A) = 8.841243 9.182858 > Cell parameter : b (A) = 9.336731 9.190068 > Cell parameter : c (A) = 9.314950 9.290807 > Cell angle : alpha (o) = 96.712160 94.833226 > Cell angle : beta (o) = 94.449904 94.845147 > Cell angle : gamma (o) = 96.676812 95.448024 > Cell volume : (A**3) = 755.236505 772.652058 5909,5921c5908,5920 < Kinetic energy (eV) = 1.428936 1.359815 < Potential energy (eV) = -1537.833262 -1534.003477 < Total energy (eV) = -1536.404325 -1532.643662 < Temperature (K) = 315.849516 300.571078 < C/S temperature (K) = 0.513658 0.562493 < Pressure (GPa) = 1.340237 0.009195 < Cell parameter : a (A) = 8.964081 9.181728 < Cell parameter : b (A) = 9.132561 9.189079 < Cell parameter : c (A) = 9.399065 9.292353 < Cell angle : alpha (o) = 96.758301 94.844425 < Cell angle : beta (o) = 94.142417 94.843733 < Cell angle : gamma (o) = 95.643173 95.471274 < Cell volume : (A**3) = 757.665437 772.571857 --- > Kinetic energy (eV) = 1.426931 1.359822 > Potential energy (eV) = -1537.786548 -1534.016192 > Total energy (eV) = -1536.359616 -1532.656370 > Temperature (K) = 315.406349 300.572701 > C/S temperature (K) = 0.515502 0.562734 > Pressure (GPa) = 1.287798 0.009280 > Cell parameter : a (A) = 8.972122 9.181680 > Cell parameter : b (A) = 9.127807 9.189720 > Cell parameter : c (A) = 9.400320 9.291419 > Cell angle : alpha (o) = 96.740287 94.843880 > Cell angle : beta (o) = 94.115057 94.841068 > Cell angle : gamma (o) = 95.601001 95.448879 > Cell volume : (A**3) = 758.174114 772.571176 5924,5936c5923,5935 < Kinetic energy (eV) = 1.396449 1.360019 < Potential energy (eV) = -1534.970875 -1534.008852 < Total energy (eV) = -1533.574425 -1532.648833 < Temperature (K) = 308.668640 300.616065 < C/S temperature (K) = 0.470853 0.561984 < Pressure (GPa) = -0.143172 0.008193 < Cell parameter : a (A) = 9.199436 9.181826 < Cell parameter : b (A) = 8.989865 9.187973 < Cell parameter : c (A) = 9.435642 9.293150 < Cell angle : alpha (o) = 96.081573 94.851299 < Cell angle : beta (o) = 93.573596 94.836676 < Cell angle : gamma (o) = 95.187756 95.469699 < Cell volume : (A**3) = 770.733274 772.561643 --- > Kinetic energy (eV) = 1.395624 1.360021 > Potential energy (eV) = -1534.857457 -1534.020866 > Total energy (eV) = -1533.461833 -1532.660844 > Temperature (K) = 308.486273 300.616665 > C/S temperature (K) = 0.463835 0.562184 > Pressure (GPa) = -0.202933 0.007943 > Cell parameter : a (A) = 9.209648 9.181836 > Cell parameter : b (A) = 8.988076 9.188600 > Cell parameter : c (A) = 9.433878 9.292210 > Cell angle : alpha (o) = 96.052919 94.850597 > Cell angle : beta (o) = 93.545322 94.833869 > Cell angle : gamma (o) = 95.180076 95.447385 > Cell volume : (A**3) = 771.372966 772.564519 5939,5951c5938,5950 < Kinetic energy (eV) = 1.372685 1.360088 < Potential energy (eV) = -1530.833289 -1533.991307 < Total energy (eV) = -1529.460604 -1532.631219 < Temperature (K) = 303.415794 300.631533 < C/S temperature (K) = 0.450761 0.561369 < Pressure (GPa) = -1.244399 0.001145 < Cell parameter : a (A) = 9.461322 9.183370 < Cell parameter : b (A) = 8.910775 9.186441 < Cell parameter : c (A) = 9.393820 9.293706 < Cell angle : alpha (o) = 95.231437 94.853399 < Cell angle : beta (o) = 93.305907 94.828219 < Cell angle : gamma (o) = 95.671048 95.470811 < Cell volume : (A**3) = 783.033916 772.619500 --- > Kinetic energy (eV) = 1.371297 1.360084 > Potential energy (eV) = -1530.759560 -1534.002847 > Total energy (eV) = -1529.388263 -1532.642764 > Temperature (K) = 303.109031 300.630435 > C/S temperature (K) = 0.444899 0.561536 > Pressure (GPa) = -1.255640 0.000842 > Cell parameter : a (A) = 9.469057 9.183423 > Cell parameter : b (A) = 8.910285 9.187062 > Cell parameter : c (A) = 9.389652 9.292749 > Cell angle : alpha (o) = 95.207054 94.852566 > Cell angle : beta (o) = 93.295370 94.825369 > Cell angle : gamma (o) = 95.683204 95.448688 > Cell volume : (A**3) = 783.308312 772.623877 5954,5966c5953,5965 < Kinetic energy (eV) = 1.327933 1.359912 < Potential energy (eV) = -1528.838985 -1533.962998 < Total energy (eV) = -1527.511052 -1532.603086 < Temperature (K) = 293.523851 300.592479 < C/S temperature (K) = 0.489527 0.560974 < Pressure (GPa) = -1.260735 -0.005791 < Cell parameter : a (A) = 9.635859 9.185857 < Cell parameter : b (A) = 8.865285 9.184677 < Cell parameter : c (A) = 9.307900 9.293784 < Cell angle : alpha (o) = 94.671340 94.852398 < Cell angle : beta (o) = 93.769657 94.822403 < Cell angle : gamma (o) = 96.693138 95.477527 < Cell volume : (A**3) = 784.804962 772.686453 --- > Kinetic energy (eV) = 1.326127 1.359897 > Potential energy (eV) = -1528.925333 -1533.974949 > Total energy (eV) = -1527.599206 -1532.615052 > Temperature (K) = 293.124786 300.589196 > C/S temperature (K) = 0.495626 0.561174 > Pressure (GPa) = -1.232814 -0.005938 > Cell parameter : a (A) = 9.637635 9.185918 > Cell parameter : b (A) = 8.865012 9.185293 > Cell parameter : c (A) = 9.303955 9.292810 > Cell angle : alpha (o) = 94.657807 94.851496 > Cell angle : beta (o) = 93.783325 94.819644 > Cell angle : gamma (o) = 96.698325 95.455554 > Cell volume : (A**3) = 784.586352 772.689605 5969,5981c5968,5980 < Kinetic energy (eV) = 1.291836 1.359540 < Potential energy (eV) = -1531.100307 -1533.947355 < Total energy (eV) = -1529.808471 -1532.587815 < Temperature (K) = 285.545195 300.510254 < C/S temperature (K) = 0.505338 0.560670 < Pressure (GPa) = -0.525547 -0.008700 < Cell parameter : a (A) = 9.650606 9.188396 < Cell parameter : b (A) = 8.833654 9.182758 < Cell parameter : c (A) = 9.246978 9.293528 < Cell angle : alpha (o) = 94.517618 94.850569 < Cell angle : beta (o) = 94.883918 94.822739 < Cell angle : gamma (o) = 97.497378 95.488565 < Cell volume : (A**3) = 775.499374 772.701825 --- > Kinetic energy (eV) = 1.291564 1.359524 > Potential energy (eV) = -1531.318017 -1533.960430 > Total energy (eV) = -1530.026454 -1532.600907 > Temperature (K) = 285.484914 300.506659 > C/S temperature (K) = 0.510293 0.560896 > Pressure (GPa) = -0.482950 -0.008617 > Cell parameter : a (A) = 9.645941 9.188432 > Cell parameter : b (A) = 8.833583 9.183371 > Cell parameter : c (A) = 9.245766 9.292553 > Cell angle : alpha (o) = 94.512873 94.849646 > Cell angle : beta (o) = 94.912271 94.820150 > Cell angle : gamma (o) = 97.472508 95.466576 > Cell volume : (A**3) = 775.031963 772.702405 5984,5996c5983,5995 < Kinetic energy (eV) = 1.310530 1.359273 < Potential energy (eV) = -1535.530679 -1533.955960 < Total energy (eV) = -1534.220149 -1532.596686 < Temperature (K) = 289.677234 300.451379 < C/S temperature (K) = 0.604894 0.560911 < Pressure (GPa) = 0.650805 -0.005271 < Cell parameter : a (A) = 9.507224 9.190129 < Cell parameter : b (A) = 8.818098 9.180777 < Cell parameter : c (A) = 9.259359 9.293342 < Cell angle : alpha (o) = 94.595245 94.849181 < Cell angle : beta (o) = 96.109292 94.829731 < Cell angle : gamma (o) = 97.421383 95.499069 < Cell volume : (A**3) = 761.913809 772.643194 --- > Kinetic energy (eV) = 1.312966 1.359271 > Potential energy (eV) = -1535.713599 -1533.969958 > Total energy (eV) = -1534.400633 -1532.610688 > Temperature (K) = 290.215688 300.450729 > C/S temperature (K) = 0.614619 0.561188 > Pressure (GPa) = 0.694369 -0.004948 > Cell parameter : a (A) = 9.498653 9.190118 > Cell parameter : b (A) = 8.819447 9.181393 > Cell parameter : c (A) = 9.261276 9.292383 > Cell angle : alpha (o) = 94.590183 94.848236 > Cell angle : beta (o) = 96.133196 94.827286 > Cell angle : gamma (o) = 97.362873 95.476882 > Cell volume : (A**3) = 761.579000 772.641952 5999,6011c5998,6010 < Kinetic energy (eV) = 1.403249 1.359511 < Potential energy (eV) = -1538.122871 -1533.978483 < Total energy (eV) = -1536.719621 -1532.618972 < Temperature (K) = 310.171744 300.503921 < C/S temperature (K) = 0.548499 0.560844 < Pressure (GPa) = 1.675126 0.003758 < Cell parameter : a (A) = 9.282627 9.190629 < Cell parameter : b (A) = 8.858744 9.179036 < Cell parameter : c (A) = 9.335777 9.293572 < Cell angle : alpha (o) = 94.554281 94.847587 < Cell angle : beta (o) = 96.793879 94.840348 < Cell angle : gamma (o) = 96.466703 95.504299 < Cell volume : (A**3) = 754.110028 772.543015 --- > Kinetic energy (eV) = 1.407355 1.359530 > Potential energy (eV) = -1538.158675 -1533.992600 > Total energy (eV) = -1536.751320 -1532.633069 > Temperature (K) = 311.079265 300.508181 > C/S temperature (K) = 0.550900 0.561133 > Pressure (GPa) = 1.676964 0.004096 > Cell parameter : a (A) = 9.274441 9.190574 > Cell parameter : b (A) = 8.863803 9.179677 > Cell parameter : c (A) = 9.338814 9.292634 > Cell angle : alpha (o) = 94.536107 94.846549 > Cell angle : beta (o) = 96.796447 94.837930 > Cell angle : gamma (o) = 96.401300 95.481879 > Cell volume : (A**3) = 754.246651 772.542518 6014,6026c6013,6025 < Kinetic energy (eV) = 1.416191 1.359816 < Potential energy (eV) = -1537.440282 -1533.997095 < Total energy (eV) = -1536.024091 -1532.637279 < Temperature (K) = 313.032318 300.571278 < C/S temperature (K) = 0.504023 0.560538 < Pressure (GPa) = 1.120029 0.009733 < Cell parameter : a (A) = 9.083679 9.190054 < Cell parameter : b (A) = 9.011080 9.178133 < Cell parameter : c (A) = 9.416853 9.294234 < Cell angle : alpha (o) = 94.132838 94.843745 < Cell angle : beta (o) = 96.608971 94.849857 < Cell angle : gamma (o) = 95.456504 95.504042 < Cell volume : (A**3) = 759.522578 772.473012 --- > Kinetic energy (eV) = 1.413978 1.359823 > Potential energy (eV) = -1537.369086 -1534.010753 > Total energy (eV) = -1535.955108 -1532.650930 > Temperature (K) = 312.543086 300.572885 > C/S temperature (K) = 0.501986 0.560815 > Pressure (GPa) = 1.054754 0.009713 > Cell parameter : a (A) = 9.078721 9.189972 > Cell parameter : b (A) = 9.020555 9.178821 > Cell parameter : c (A) = 9.418050 9.293308 > Cell angle : alpha (o) = 94.099400 94.842532 > Cell angle : beta (o) = 96.588195 94.847340 > Cell angle : gamma (o) = 95.420654 95.481550 > Cell volume : (A**3) = 760.124936 772.475756 6029,6041c6028,6040 < Kinetic energy (eV) = 1.391391 1.359985 < Potential energy (eV) = -1534.142167 -1533.997871 < Total energy (eV) = -1532.750777 -1532.637886 < Temperature (K) = 307.550561 300.608601 < C/S temperature (K) = 0.465615 0.560030 < Pressure (GPa) = -0.508820 0.006779 < Cell parameter : a (A) = 8.959692 9.188822 < Cell parameter : b (A) = 9.262738 9.178585 < Cell parameter : c (A) = 9.438034 9.295003 < Cell angle : alpha (o) = 93.556535 94.836861 < Cell angle : beta (o) = 95.813377 94.855009 < Cell angle : gamma (o) = 95.228925 95.502571 < Cell volume : (A**3) = 773.993110 772.481141 --- > Kinetic energy (eV) = 1.390311 1.359986 > Potential energy (eV) = -1534.024193 -1534.010825 > Total energy (eV) = -1532.633882 -1532.650839 > Temperature (K) = 307.311941 300.608922 > C/S temperature (K) = 0.461538 0.560284 > Pressure (GPa) = -0.561339 0.006479 > Cell parameter : a (A) = 8.957398 9.188729 > Cell parameter : b (A) = 9.273401 9.179327 > Cell parameter : c (A) = 9.435825 9.294070 > Cell angle : alpha (o) = 93.525050 94.835486 > Cell angle : beta (o) = 95.783712 94.852347 > Cell angle : gamma (o) = 95.230894 95.480209 > Cell volume : (A**3) = 774.576275 772.486989 6044,6056c6043,6055 < Kinetic energy (eV) = 1.364255 1.360007 < Potential energy (eV) = -1530.233301 -1533.977847 < Total energy (eV) = -1528.869045 -1532.617839 < Temperature (K) = 301.552568 300.613622 < C/S temperature (K) = 0.448422 0.559437 < Pressure (GPa) = -1.411418 -0.000856 < Cell parameter : a (A) = 8.891569 9.187241 < Cell parameter : b (A) = 9.514573 9.180372 < Cell parameter : c (A) = 9.381910 9.295466 < Cell angle : alpha (o) = 93.400371 94.829220 < Cell angle : beta (o) = 94.984234 94.855697 < Cell angle : gamma (o) = 95.894030 95.504653 < Cell volume : (A**3) = 784.656575 772.545904 --- > Kinetic energy (eV) = 1.362538 1.360000 > Potential energy (eV) = -1530.196266 -1533.990535 > Total energy (eV) = -1528.833728 -1532.630535 > Temperature (K) = 301.172936 300.611922 > C/S temperature (K) = 0.449126 0.559692 > Pressure (GPa) = -1.410280 -0.001141 > Cell parameter : a (A) = 8.890313 9.187141 > Cell parameter : b (A) = 9.521635 9.181148 > Cell parameter : c (A) = 9.377456 9.294514 > Cell angle : alpha (o) = 93.389648 94.827796 > Cell angle : beta (o) = 94.960528 94.852923 > Cell angle : gamma (o) = 95.913530 95.482514 > Cell volume : (A**3) = 784.766886 772.552308 6059,6071c6058,6070 < Kinetic energy (eV) = 1.317646 1.359783 < Potential energy (eV) = -1529.207347 -1533.952606 < Total energy (eV) = -1527.889701 -1532.592823 < Temperature (K) = 291.250192 300.564080 < C/S temperature (K) = 0.497619 0.559110 < Pressure (GPa) = -1.165953 -0.007022 < Cell parameter : a (A) = 8.848728 9.185450 < Cell parameter : b (A) = 9.655522 9.182886 < Cell parameter : c (A) = 9.293075 9.295453 < Cell angle : alpha (o) = 94.001337 94.824840 < Cell angle : beta (o) = 94.511199 94.853874 < Cell angle : gamma (o) = 96.933968 95.512216 < Cell volume : (A**3) = 783.217544 772.602368 --- > Kinetic energy (eV) = 1.316002 1.359767 > Potential energy (eV) = -1529.349223 -1533.965978 > Total energy (eV) = -1528.033221 -1532.606211 > Temperature (K) = 290.886667 300.560466 > C/S temperature (K) = 0.501374 0.559384 > Pressure (GPa) = -1.130211 -0.007118 > Cell parameter : a (A) = 8.847727 9.185346 > Cell parameter : b (A) = 9.656027 9.183660 > Cell parameter : c (A) = 9.289312 9.294486 > Cell angle : alpha (o) = 94.015389 94.823497 > Cell angle : beta (o) = 94.498617 94.851048 > Cell angle : gamma (o) = 96.941222 95.490232 > Cell volume : (A**3) = 782.839748 772.606739 6074,6086c6073,6085 < Kinetic energy (eV) = 1.290436 1.359418 < Potential energy (eV) = -1532.281874 -1533.943813 < Total energy (eV) = -1530.991438 -1532.584394 < Temperature (K) = 285.235578 300.483403 < C/S temperature (K) = 0.497030 0.558783 < Pressure (GPa) = -0.221805 -0.008258 < Cell parameter : a (A) = 8.817406 9.183513 < Cell parameter : b (A) = 9.629790 9.185239 < Cell parameter : c (A) = 9.242508 9.295174 < Cell angle : alpha (o) = 95.168380 94.826648 < Cell angle : beta (o) = 94.433419 94.851661 < Cell angle : gamma (o) = 97.573211 95.523063 < Cell volume : (A**3) = 771.603849 772.597113 --- > Kinetic energy (eV) = 1.290825 1.359404 > Potential energy (eV) = -1532.524742 -1533.958392 > Total energy (eV) = -1531.233917 -1532.598988 > Temperature (K) = 285.321553 300.480261 > C/S temperature (K) = 0.511448 0.559132 > Pressure (GPa) = -0.174535 -0.008107 > Cell parameter : a (A) = 8.816958 9.183407 > Cell parameter : b (A) = 9.624014 9.185978 > Cell parameter : c (A) = 9.241745 9.294209 > Cell angle : alpha (o) = 95.194855 94.825452 > Cell angle : beta (o) = 94.428238 94.848823 > Cell angle : gamma (o) = 97.545397 95.501049 > Cell volume : (A**3) = 771.061036 772.598603 6089,6101c6088,6100 < Kinetic energy (eV) = 1.323831 1.359232 < Potential energy (eV) = -1536.569685 -1533.957561 < Total energy (eV) = -1535.245854 -1532.598329 < Temperature (K) = 292.617238 300.442219 < C/S temperature (K) = 0.612772 0.559066 < Pressure (GPa) = 1.025773 -0.002987 < Cell parameter : a (A) = 8.810466 9.181560 < Cell parameter : b (A) = 9.459768 9.186676 < Cell parameter : c (A) = 9.270205 9.295044 < Cell angle : alpha (o) = 96.311199 94.834420 < Cell angle : beta (o) = 94.523199 94.849941 < Cell angle : gamma (o) = 97.260495 95.532160 < Cell volume : (A**3) = 758.406375 772.522816 --- > Kinetic energy (eV) = 1.327185 1.359235 > Potential energy (eV) = -1536.732744 -1533.972917 > Total energy (eV) = -1535.405560 -1532.613682 > Temperature (K) = 293.358516 300.442975 > C/S temperature (K) = 0.614844 0.559423 > Pressure (GPa) = 1.068320 -0.002609 > Cell parameter : a (A) = 8.812183 9.181463 > Cell parameter : b (A) = 9.450953 9.187365 > Cell parameter : c (A) = 9.272324 9.294094 > Cell angle : alpha (o) = 96.329679 94.833327 > Cell angle : beta (o) = 94.514727 94.847074 > Cell angle : gamma (o) = 97.198960 95.509938 > Cell volume : (A**3) = 758.113860 772.522767 6104,6116c6103,6115 < Kinetic energy (eV) = 1.425646 1.359578 < Potential energy (eV) = -1538.330273 -1533.980335 < Total energy (eV) = -1536.904627 -1532.620757 < Temperature (K) = 315.122233 300.518678 < C/S temperature (K) = 0.539994 0.558966 < Pressure (GPa) = 1.722739 0.005983 < Cell parameter : a (A) = 8.876772 9.179972 < Cell parameter : b (A) = 9.235884 9.186932 < Cell parameter : c (A) = 9.354189 9.295352 < Cell angle : alpha (o) = 96.816937 94.844746 < Cell angle : beta (o) = 94.418957 94.847697 < Cell angle : gamma (o) = 96.207596 95.535678 < Cell volume : (A**3) = 753.870284 772.425667 --- > Kinetic energy (eV) = 1.428271 1.359595 > Potential energy (eV) = -1538.338074 -1533.995653 > Total energy (eV) = -1536.909803 -1532.636058 > Temperature (K) = 315.702409 300.522451 > C/S temperature (K) = 0.535110 0.559297 > Pressure (GPa) = 1.705831 0.006276 > Cell parameter : a (A) = 8.883007 9.179909 > Cell parameter : b (A) = 9.228548 9.187580 > Cell parameter : c (A) = 9.356757 9.294421 > Cell angle : alpha (o) = 96.812275 94.843634 > Cell angle : beta (o) = 94.395613 94.844722 > Cell angle : gamma (o) = 96.144897 95.513246 > Cell volume : (A**3) = 754.142912 772.427039 6119,6131c6118,6130 < Kinetic energy (eV) = 1.407713 1.359827 < Potential energy (eV) = -1536.900801 -1533.995467 < Total energy (eV) = -1535.493088 -1532.635640 < Temperature (K) = 311.158435 300.573806 < C/S temperature (K) = 0.504365 0.558683 < Pressure (GPa) = 0.681679 0.009415 < Cell parameter : a (A) = 9.060593 9.179354 < Cell parameter : b (A) = 9.056119 9.186254 < Cell parameter : c (A) = 9.427153 9.296035 < Cell angle : alpha (o) = 96.478108 94.853209 < Cell angle : beta (o) = 93.947825 94.843034 < Cell angle : gamma (o) = 95.334034 95.534633 < Cell volume : (A**3) = 762.801854 772.375803 --- > Kinetic energy (eV) = 1.406206 1.359837 > Potential energy (eV) = -1536.805097 -1534.010209 > Total energy (eV) = -1535.398891 -1532.650373 > Temperature (K) = 310.825188 300.575833 > C/S temperature (K) = 0.505120 0.559016 > Pressure (GPa) = 0.607108 0.009312 > Cell parameter : a (A) = 9.071160 9.179345 > Cell parameter : b (A) = 9.052420 9.186879 > Cell parameter : c (A) = 9.427234 9.295109 > Cell angle : alpha (o) = 96.452936 94.851973 > Cell angle : beta (o) = 93.913330 94.839897 > Cell angle : gamma (o) = 95.304159 95.512162 > Cell volume : (A**3) = 763.505104 772.380811 6134,6146c6133,6145 < Kinetic energy (eV) = 1.387233 1.359969 < Potential energy (eV) = -1533.125439 -1533.990983 < Total energy (eV) = -1531.738207 -1532.631014 < Temperature (K) = 306.631438 300.605031 < C/S temperature (K) = 0.464302 0.558197 < Pressure (GPa) = -0.878961 0.004658 < Cell parameter : a (A) = 9.323123 9.180095 < Cell parameter : b (A) = 8.948133 9.185027 < Cell parameter : c (A) = 9.429543 9.296723 < Cell angle : alpha (o) = 95.664219 94.857390 < Cell angle : beta (o) = 93.457736 94.835893 < Cell angle : gamma (o) = 95.336114 95.533610 < Cell volume : (A**3) = 777.502603 772.402229 --- > Kinetic energy (eV) = 1.386045 1.359972 > Potential energy (eV) = -1532.999041 -1534.004997 > Total energy (eV) = -1531.612997 -1532.645026 > Temperature (K) = 306.368821 300.605694 > C/S temperature (K) = 0.459634 0.558504 > Pressure (GPa) = -0.922722 0.004335 > Cell parameter : a (A) = 9.333821 9.180141 > Cell parameter : b (A) = 8.946888 9.185642 > Cell parameter : c (A) = 9.426144 9.295784 > Cell angle : alpha (o) = 95.635552 94.856012 > Cell angle : beta (o) = 93.432857 94.832644 > Cell angle : gamma (o) = 95.340312 95.511276 > Cell volume : (A**3) = 778.065298 772.410112 6149,6161c6148,6160 < Kinetic energy (eV) = 1.354594 1.359941 < Potential energy (eV) = -1529.538646 -1533.968150 < Total energy (eV) = -1528.184052 -1532.608209 < Temperature (K) = 299.417132 300.598939 < C/S temperature (K) = 0.460772 0.557697 < Pressure (GPa) = -1.410085 -0.002642 < Cell parameter : a (A) = 9.554814 9.182016 < Cell parameter : b (A) = 8.886246 9.183495 < Cell parameter : c (A) = 9.359545 9.297045 < Cell angle : alpha (o) = 94.933844 94.857782 < Cell angle : beta (o) = 93.505432 94.829071 < Cell angle : gamma (o) = 96.146848 95.536754 < Cell volume : (A**3) = 785.201138 772.467865 --- > Kinetic energy (eV) = 1.352548 1.359934 > Potential energy (eV) = -1529.527808 -1533.982037 > Total energy (eV) = -1528.175261 -1532.622104 > Temperature (K) = 298.964709 300.597278 > C/S temperature (K) = 0.462761 0.558013 > Pressure (GPa) = -1.397898 -0.002896 > Cell parameter : a (A) = 9.560710 9.182093 > Cell parameter : b (A) = 8.885793 9.184105 > Cell parameter : c (A) = 9.354526 9.296085 > Cell angle : alpha (o) = 94.914744 94.856313 > Cell angle : beta (o) = 93.506211 94.825842 > Cell angle : gamma (o) = 96.161155 95.514609 > Cell volume : (A**3) = 785.225848 772.475834 6164,6176c6163,6175 < Kinetic energy (eV) = 1.307076 1.359671 < Potential energy (eV) = -1529.516452 -1533.945437 < Total energy (eV) = -1528.209376 -1532.585766 < Temperature (K) = 288.913790 300.539321 < C/S temperature (K) = 0.504536 0.557426 < Pressure (GPa) = -0.918064 -0.007328 < Cell parameter : a (A) = 9.656491 9.184437 < Cell parameter : b (A) = 8.845528 9.181770 < Cell parameter : c (A) = 9.274867 9.296932 < Cell angle : alpha (o) = 94.584270 94.856386 < Cell angle : beta (o) = 94.295557 94.826349 < Cell angle : gamma (o) = 97.153448 95.545003 < Cell volume : (A**3) = 780.658795 772.509655 --- > Kinetic energy (eV) = 1.305565 1.359656 > Potential energy (eV) = -1529.694355 -1533.960161 > Total energy (eV) = -1528.388790 -1532.600505 > Temperature (K) = 288.579765 300.535965 > C/S temperature (K) = 0.504985 0.557742 > Pressure (GPa) = -0.876366 -0.007371 > Cell parameter : a (A) = 9.655170 9.184507 > Cell parameter : b (A) = 8.845263 9.182376 > Cell parameter : c (A) = 9.271452 9.295960 > Cell angle : alpha (o) = 94.577009 94.854888 > Cell angle : beta (o) = 94.320432 94.823263 > Cell angle : gamma (o) = 97.147972 95.522943 > Cell volume : (A**3) = 780.230577 772.515399 6179,6191c6178,6190 < Kinetic energy (eV) = 1.291756 1.359327 < Potential energy (eV) = -1533.270056 -1533.942009 < Total energy (eV) = -1531.978300 -1532.582682 < Temperature (K) = 285.527433 300.463119 < C/S temperature (K) = 0.541501 0.557345 < Pressure (GPa) = 0.072085 -0.007044 < Cell parameter : a (A) = 9.592047 9.186506 < Cell parameter : b (A) = 8.818460 9.179926 < Cell parameter : c (A) = 9.244552 9.296666 < Cell angle : alpha (o) = 94.579972 94.854983 < Cell angle : beta (o) = 95.509390 94.829816 < Cell angle : gamma (o) = 97.586242 95.555365 < Cell volume : (A**3) = 768.144624 772.487498 --- > Kinetic energy (eV) = 1.292846 1.359317 > Potential energy (eV) = -1533.516489 -1533.957909 > Total energy (eV) = -1532.223643 -1532.598592 > Temperature (K) = 285.768461 300.461003 > C/S temperature (K) = 0.564798 0.557778 > Pressure (GPa) = 0.121946 -0.006835 > Cell parameter : a (A) = 9.584557 9.186537 > Cell parameter : b (A) = 8.818955 9.180531 > Cell parameter : c (A) = 9.244695 9.295700 > Cell angle : alpha (o) = 94.578150 94.853483 > Cell angle : beta (o) = 95.541254 94.826908 > Cell angle : gamma (o) = 97.542246 95.533193 > Cell volume : (A**3) = 767.639547 772.490649 6194,6206c6193,6205 < Kinetic energy (eV) = 1.344091 1.359250 < Potential energy (eV) = -1537.264671 -1533.958790 < Total energy (eV) = -1535.920580 -1532.599540 < Temperature (K) = 297.095454 300.446110 < C/S temperature (K) = 0.607265 0.557597 < Pressure (GPa) = 1.226585 -0.000920 < Cell parameter : a (A) = 9.400633 9.187588 < Cell parameter : b (A) = 8.824291 9.178130 < Cell parameter : c (A) = 9.292728 9.296646 < Cell angle : alpha (o) = 94.651883 94.853957 < Cell angle : beta (o) = 96.516665 94.838335 < Cell angle : gamma (o) = 97.037963 95.562852 < Cell volume : (A**3) = 756.580202 772.407158 --- > Kinetic energy (eV) = 1.348725 1.359264 > Potential energy (eV) = -1537.391778 -1533.975252 > Total energy (eV) = -1536.043053 -1532.615988 > Temperature (K) = 298.119834 300.449179 > C/S temperature (K) = 0.614084 0.558062 > Pressure (GPa) = 1.261705 -0.000529 > Cell parameter : a (A) = 9.390891 9.187570 > Cell parameter : b (A) = 8.827549 9.178748 > Cell parameter : c (A) = 9.295608 9.295699 > Cell angle : alpha (o) = 94.642329 94.852417 > Cell angle : beta (o) = 96.533623 94.835527 > Cell angle : gamma (o) = 96.966086 95.540430 > Cell volume : (A**3) = 756.421556 772.409492 6209,6221c6208,6220 < Kinetic energy (eV) = 1.434785 1.359629 < Potential energy (eV) = -1538.261335 -1533.980411 < Total energy (eV) = -1536.826550 -1532.620782 < Temperature (K) = 317.142295 300.530011 < C/S temperature (K) = 0.526130 0.557439 < Pressure (GPa) = 1.570770 0.006976 < Cell parameter : a (A) = 9.179864 9.187549 < Cell parameter : b (A) = 8.915082 9.176808 < Cell parameter : c (A) = 9.381071 9.297070 < Cell angle : alpha (o) = 94.449630 94.851926 < Cell angle : beta (o) = 96.781546 94.848100 < Cell angle : gamma (o) = 95.938743 95.564741 < Cell volume : (A**3) = 755.135979 772.320368 --- > Kinetic energy (eV) = 1.434675 1.359642 > Potential energy (eV) = -1538.234912 -1533.996657 > Total energy (eV) = -1536.800237 -1532.637015 > Temperature (K) = 317.117983 300.532941 > C/S temperature (K) = 0.517266 0.557857 > Pressure (GPa) = 1.531723 0.007171 > Cell parameter : a (A) = 9.172346 9.187493 > Cell parameter : b (A) = 8.923298 9.177465 > Cell parameter : c (A) = 9.383718 9.296141 > Cell angle : alpha (o) = 94.421362 94.850251 > Cell angle : beta (o) = 96.771375 94.845255 > Cell angle : gamma (o) = 95.878814 95.542130 > Cell volume : (A**3) = 755.568733 772.324865 6224,6236c6223,6235 < Kinetic energy (eV) = 1.400961 1.359836 < Potential energy (eV) = -1536.209963 -1533.991559 < Total energy (eV) = -1534.809002 -1532.631723 < Temperature (K) = 309.665917 300.575690 < C/S temperature (K) = 0.485296 0.557078 < Pressure (GPa) = 0.301909 0.008352 < Cell parameter : a (A) = 9.015901 9.186691 < Cell parameter : b (A) = 9.121423 9.176531 < Cell parameter : c (A) = 9.439032 9.297780 < Cell angle : alpha (o) = 93.909725 94.847215 < Cell angle : beta (o) = 96.251519 94.855117 < Cell angle : gamma (o) = 95.249025 95.563163 < Cell volume : (A**3) = 765.995715 772.288745 --- > Kinetic energy (eV) = 1.399846 1.359843 > Potential energy (eV) = -1536.088490 -1534.007116 > Total energy (eV) = -1534.688644 -1532.647273 > Temperature (K) = 309.419400 300.577374 > C/S temperature (K) = 0.480303 0.557470 > Pressure (GPa) = 0.225753 0.008160 > Cell parameter : a (A) = 9.011912 9.186615 > Cell parameter : b (A) = 9.133333 9.177244 > Cell parameter : c (A) = 9.438593 9.296854 > Cell angle : alpha (o) = 93.871620 94.845358 > Cell angle : beta (o) = 96.222247 94.852140 > Cell angle : gamma (o) = 95.230395 95.540571 > Cell volume : (A**3) = 766.732512 772.296903 6238c6237 < Peak dynamic memory used = 0.71 MB --- > Peak dynamic memory used = 0.67 MB 6246,6255c6245,6249 < Calculation of reciprocal space energy and derivatives 1.3645 < Calculation of real space energy and derivatives 19.5055 < Calculation of three-body energy and derivatives 0.0726 < Calculation of matrix inversion 0.0375 < Symmetry generation of equivalent positions 0.0034 < Molecular dynamics - update of geometry 0.4231 < Molecular dynamics - predictor 0.0040 < Molecular dynamics - corrector 0.2808 < Molecular dynamics - velocity correction 0.0872 < Global summation overhead 1.8121 --- > Calculation of reciprocal space energy and derivatives 18.0366 > Calculation of real space energy and derivatives 386.8977 > Calculation of three-body energy and derivatives 0.3540 > Symmetry generation of equivalent positions 0.0012 > Global summation overhead 0.0500 6257c6251 < Total CPU time 42.0007 --- > Total CPU time 407.6230 6264c6258 < Job Finished at 16:33.17 21st December 2016 --- > Job Finished at 09:19.24 29th July 2013 example1.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 19c18 < Job Started at 16:33.32 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 21c20 < Number of CPUs = 16 --- > Number of CPUs = 1 23c22 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 132a132,406 > ******************************************************************************** > * 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: 0.011 > ** Hessian calculated ** > Cycle: 1 Energy: -315.090877 Gnorm: 3.411301 CPU: 0.023 > ** Hessian calculated ** > Cycle: 2 Energy: -315.173026 Gnorm: 0.298790 CPU: 0.042 > Cycle: 3 Energy: -315.173279 Gnorm: 0.017975 CPU: 0.054 > > > **** Optimisation achieved **** > > > Final energy = -315.17328096 eV > Final Gnorm = 0.00069206 > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 59.49169464 eV > Monopole - monopole (real) = -65.58576691 eV > Monopole - monopole (recip)= -309.07920869 eV > Monopole - monopole (total)= -374.66497560 eV > -------------------------------------------------------------------------------- > Total lattice energy : > Primitive unit cell = -315.17328096 eV > Non-primitive unit cell = -945.51984289 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 0.295771 0.000000 0.250000 0.000000 > 3 Al s 0.000000 0.000000 0.356234 0.000000 > 4 O s 0.297425 0.000000 0.250000 0.000000 > -------------------------------------------------------------------------------- > > Final Cartesian lattice vectors (Angstroms) : > > 2.410026 1.391429 4.337223 > -2.410026 1.391429 4.337223 > 0.000000 -2.782858 4.337223 > > > Final cell parameters and derivatives : > > -------------------------------------------------------------------------------- > a 5.153232 Angstrom dE/de1(xx) -0.000421 eV/strain > b 5.153232 Angstrom dE/de2(yy) 0.000000 eV/strain > c 5.153232 Angstrom dE/de3(zz) 0.000331 eV/strain > alpha 55.766661 Degrees dE/de4(yz) 0.000000 eV/strain > beta 55.766661 Degrees dE/de5(xz) 0.000000 eV/strain > gamma 55.766661 Degrees dE/de6(xy) 0.000000 eV/strain > -------------------------------------------------------------------------------- > > Primitive cell volume = 87.266137 Angs**3 > > Density of cell = 3.880343 g/cm**3 > > Non-primitive lattice parameters : > > a = 4.820052 b = 4.820052 c = 13.011668 > alpha= 90.000000 beta= 90.000000 gamma= 120.000000 > > Non-primitive cell volume = 261.798410 Angs**3 > > > Final internal derivatives : > > -------------------------------------------------------------------------------- > No. Atomic a b c Radius > Label (eV) (eV) (eV) (eV/Angs) > -------------------------------------------------------------------------------- > 1 Al c 0.000000 0.000000 -0.000965 0.000000 > 2 O c -0.001689 0.000000 0.000000 0.000000 > 3 Al s 0.000000 0.000000 0.002368 0.000000 > 4 O s -0.002750 0.000000 0.000000 0.000000 > -------------------------------------------------------------------------------- > Maximum abs 0.002750 0.000000 0.002368 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 0.3341 -1.8325 > ------------------------------------------------------------------------------- > > > > > Elastic Constant Matrix: (Units=GPa) > > ------------------------------------------------------------------------------- > Indices 1 2 3 4 5 6 > ------------------------------------------------------------------------------- > 1 607.5119 322.9412 182.3242 44.5913 0.0000 0.0000 > 2 322.9412 607.5119 182.3242 -44.5913 0.0000 0.0000 > 3 182.3242 182.3242 606.3524 -0.0000 0.0000 0.0000 > 4 44.5913 -44.5913 -0.0000 95.6318 0.0000 0.0000 > 5 0.0000 0.0000 0.0000 0.0000 95.6318 44.5913 > 6 0.0000 0.0000 0.0000 0.0000 44.5913 142.2854 > ------------------------------------------------------------------------------- > > > 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 0.012246 -0.000000 0.000000 > 5 0.000000 -0.000000 0.000000 -0.000000 0.012246 -0.003838 > 6 -0.000000 0.000000 -0.000000 0.000000 -0.003838 0.008231 > ------------------------------------------------------------------------------- > > Mechanical properties : > > ------------------------------------------------------------------------------- > Convention : Reuss Voigt Hill > ------------------------------------------------------------------------------- > Bulk Modulus (GPa) = 352.01356 355.17284 353.59320 > Shear Modulus (GPa) = 110.53083 142.29557 126.41320 > ------------------------------------------------------------------------------- > Velocity S-wave (km/s) = 5.33712 6.05565 5.70770 > Velocity P-wave (km/s) = 11.34446 11.85014 11.60006 > ------------------------------------------------------------------------------- > Compressibility (1/GPa) = 0.00284080 > ------------------------------------------------------------------------------- > Stress axis : x y z > ------------------------------------------------------------------------------- > Youngs Moduli (GPa) = 374.96954 374.96954 534.89881 > ------------------------------------------------------------------------------- > Poissons Ratio (x) = 0.54317 0.19595 > Poissons Ratio (y) = 0.54317 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 11.29309 -0.00000 0.00000 > y -0.00000 11.29309 -0.00000 > z 0.00000 -0.00000 16.36434 > -------------------------------------------------------------------------------- > > 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 = 4.04529 > ------------------------------------------------------------------------------- > > High frequency refractive indices : > > ------------------------------------------------------------------------------- > 1 = 2.37279 2 = 2.37279 3 = 2.46766 > ------------------------------------------------------------------------------- > > > Time to end of optimisation = 0.0899 seconds > > > Peak dynamic memory used = 0.59 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0016 > Calculation of reciprocal space energy using symmetry 0.0025 > Calculation of real space energy and derivatives 0.0216 > Calculation of real space energy using symmetry 0.0587 > Symmetry generation of equivalent positions 0.0004 > -------------------------------------------------------------------------------- > Total CPU time 0.0899 > -------------------------------------------------------------------------------- > 134,136c408,409 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Marvin file written as example1.mvn > XR file written as example1.xr 139c412 < Program terminated by processor 0 in methodok --- > Job Finished at 09:00.37 29th July 2013 example20.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 16c15 < Job Started at 16:33.43 21st December 2016 --- > Job Started at 13:05.07 8th October 2013 18c17 < Number of CPUs = 16 --- > Number of CPUs = 1 20c19 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 267c266 < Temperature (K) = 301.210299 296.094132 --- > Temperature (K) = 301.210300 296.094133 309c308 < Temperature (K) = 299.169447 296.705758 --- > Temperature (K) = 299.169446 296.705758 323c322 < Temperature (K) = 301.717739 297.421756 --- > Temperature (K) = 301.717740 297.421756 335c334 < Potential energy (eV) = -1541.013442 -1541.215661 --- > Potential energy (eV) = -1541.013443 -1541.215661 337c336 < Temperature (K) = 300.996155 297.868556 --- > Temperature (K) = 300.996153 297.868555 351c350 < Temperature (K) = 298.035342 297.887087 --- > Temperature (K) = 298.035341 297.887087 393c392 < Temperature (K) = 302.568855 298.221803 --- > Temperature (K) = 302.568856 298.221802 407c406 < Temperature (K) = 298.008682 298.205409 --- > Temperature (K) = 298.008683 298.205409 415c414 < Cell volume : (A**3) = 770.109446 770.211853 --- > Cell volume : (A**3) = 770.109447 770.211853 435,436c434,435 < Temperature (K) = 302.886315 298.393331 < Pressure (GPa) = -0.854324 -0.462181 --- > Temperature (K) = 302.886313 298.393331 > Pressure (GPa) = -0.854325 -0.462181 449c448 < Temperature (K) = 300.904739 298.550294 --- > Temperature (K) = 300.904741 298.550294 463c462 < Temperature (K) = 297.937128 298.514225 --- > Temperature (K) = 297.937129 298.514225 485c484 < Cell volume : (A**3) = 769.239072 770.088296 --- > Cell volume : (A**3) = 769.239071 770.088296 491c490 < Temperature (K) = 302.503537 298.930062 --- > Temperature (K) = 302.503536 298.930062 505c504 < Temperature (K) = 298.920751 298.929596 --- > Temperature (K) = 298.920752 298.929596 519c518 < Temperature (K) = 299.632708 298.963078 --- > Temperature (K) = 299.632710 298.963078 533c532 < Temperature (K) = 301.408344 299.074226 --- > Temperature (K) = 301.408346 299.074226 541c540 < Cell volume : (A**3) = 768.251280 769.805864 --- > Cell volume : (A**3) = 768.251279 769.805864 547,548c546,547 < Temperature (K) = 300.232611 299.124591 < Pressure (GPa) = -0.033784 -0.729859 --- > Temperature (K) = 300.232613 299.124591 > Pressure (GPa) = -0.033783 -0.729860 561c560 < Temperature (K) = 301.194884 299.210853 --- > Temperature (K) = 301.194885 299.210853 574,575c573,574 < Total energy (eV) = -1540.028947 -1539.597214 < Temperature (K) = 301.863350 299.316953 --- > Total energy (eV) = -1540.028948 -1539.597214 > Temperature (K) = 301.863348 299.316953 603c602 < Temperature (K) = 297.163688 299.197829 --- > Temperature (K) = 297.163688 299.197830 609c608 < Cell angle : beta (o) = 94.789151 94.775372 --- > Cell angle : beta (o) = 94.789152 94.775372 617c616 < Temperature (K) = 302.145596 299.303107 --- > Temperature (K) = 302.145597 299.303107 631c630 < Temperature (K) = 301.353904 299.373824 --- > Temperature (K) = 301.353905 299.373824 645c644 < Temperature (K) = 296.261136 299.270068 --- > Temperature (K) = 296.261135 299.270068 659c658 < Temperature (K) = 296.784649 299.189893 --- > Temperature (K) = 296.784648 299.189893 681c680 < Cell volume : (A**3) = 768.301573 769.390305 --- > Cell volume : (A**3) = 768.301573 769.390304 687c686 < Temperature (K) = 301.328765 299.312764 --- > Temperature (K) = 301.328763 299.312764 695c694 < Cell volume : (A**3) = 768.063206 769.350089 --- > Cell volume : (A**3) = 768.063205 769.350089 709c708 < Cell volume : (A**3) = 767.834643 769.305517 --- > Cell volume : (A**3) = 767.834642 769.305517 715c714 < Temperature (K) = 299.921119 299.346884 --- > Temperature (K) = 299.921118 299.346884 722c721 < Cell angle : gamma (o) = 94.730677 94.745667 --- > Cell angle : gamma (o) = 94.730678 94.745667 755c754 < Potential energy (eV) = -1541.559385 -1541.050661 --- > Potential energy (eV) = -1541.559385 -1541.050660 772c771 < Pressure (GPa) = 0.699104 -0.483493 --- > Pressure (GPa) = 0.699105 -0.483493 779c778 < Cell volume : (A**3) = 767.765896 769.094019 --- > Cell volume : (A**3) = 767.765895 769.094018 785c784 < Temperature (K) = 299.003233 299.351842 --- > Temperature (K) = 299.003234 299.351842 793c792 < Cell volume : (A**3) = 767.894262 769.064025 --- > Cell volume : (A**3) = 767.894261 769.064025 799c798 < Temperature (K) = 303.919738 299.463254 --- > Temperature (K) = 303.919737 299.463254 807c806 < Cell volume : (A**3) = 767.995038 769.037952 --- > Cell volume : (A**3) = 767.995037 769.037952 821c820 < Cell volume : (A**3) = 768.029956 769.013952 --- > Cell volume : (A**3) = 768.029955 769.013952 835c834 < Cell volume : (A**3) = 767.996764 768.990296 --- > Cell volume : (A**3) = 767.996763 768.990296 841c840 < Temperature (K) = 299.384796 299.412308 --- > Temperature (K) = 299.384794 299.412308 855c854 < Temperature (K) = 300.034784 299.426141 --- > Temperature (K) = 300.034785 299.426141 863c862 < Cell volume : (A**3) = 767.656613 768.936030 --- > Cell volume : (A**3) = 767.656612 768.936030 881c880 < Potential energy (eV) = -1540.604492 -1541.059360 --- > Potential energy (eV) = -1540.604493 -1541.059360 883c882 < Temperature (K) = 295.190733 299.275901 --- > Temperature (K) = 295.190732 299.275901 905c904 < Cell volume : (A**3) = 766.532221 768.810813 --- > Cell volume : (A**3) = 766.532220 768.810813 910,911c909,910 < Total energy (eV) = -1539.102202 -1539.678725 < Temperature (K) = 301.718856 299.322147 --- > Total energy (eV) = -1539.102202 -1539.678724 > Temperature (K) = 301.718857 299.322147 925,926c924,925 < Temperature (K) = 300.512121 299.345946 < Pressure (GPa) = -1.430760 -0.618356 --- > Temperature (K) = 300.512122 299.345946 > Pressure (GPa) = -1.430759 -0.618356 947c946 < Cell volume : (A**3) = 765.641846 768.638156 --- > Cell volume : (A**3) = 765.641846 768.638155 954c953 < Pressure (GPa) = 0.046780 -0.606935 --- > Pressure (GPa) = 0.046781 -0.606935 965c964 < Potential energy (eV) = -1540.860478 -1541.007727 --- > Potential energy (eV) = -1540.860479 -1541.007727 967c966 < Temperature (K) = 302.660968 299.448036 --- > Temperature (K) = 302.660967 299.448036 975c974 < Cell volume : (A**3) = 765.636920 768.523850 --- > Cell volume : (A**3) = 765.636919 768.523849 981,982c980,981 < Temperature (K) = 302.178041 299.498591 < Pressure (GPa) = 0.926372 -0.555972 --- > Temperature (K) = 302.178039 299.498591 > Pressure (GPa) = 0.926373 -0.555972 995c994 < Temperature (K) = 298.561311 299.481550 --- > Temperature (K) = 298.561312 299.481550 1009c1008 < Temperature (K) = 299.020064 299.473309 --- > Temperature (K) = 299.020066 299.473309 1021c1020 < Potential energy (eV) = -1541.147531 -1541.016479 --- > Potential energy (eV) = -1541.147532 -1541.016479 1031c1030 < Cell volume : (A**3) = 766.236143 768.348025 --- > Cell volume : (A**3) = 766.236142 768.348024 1037c1036 < Temperature (K) = 300.040533 299.527559 --- > Temperature (K) = 300.040531 299.527559 1051c1050 < Temperature (K) = 297.308135 299.489942 --- > Temperature (K) = 297.308136 299.489942 1073c1072 < Cell volume : (A**3) = 766.138318 768.241537 --- > Cell volume : (A**3) = 766.138317 768.241537 1079c1078 < Temperature (K) = 301.950092 299.536221 --- > Temperature (K) = 301.950091 299.536221 1105,1106c1104,1105 < Potential energy (eV) = -1541.123349 -1541.031383 < Total energy (eV) = -1539.776527 -1539.676397 --- > Potential energy (eV) = -1541.123350 -1541.031383 > Total energy (eV) = -1539.776528 -1539.676397 1135c1134 < Temperature (K) = 300.181183 299.501971 --- > Temperature (K) = 300.181182 299.501971 1163c1162 < Temperature (K) = 300.439696 299.543838 --- > Temperature (K) = 300.439694 299.543838 1175c1174 < Potential energy (eV) = -1541.108419 -1541.032481 --- > Potential energy (eV) = -1541.108418 -1541.032481 1177c1176 < Temperature (K) = 298.033302 299.521625 --- > Temperature (K) = 298.033301 299.521625 1190,1192c1189,1191 < Total energy (eV) = -1539.588533 -1539.676126 < Temperature (K) = 298.760015 299.510587 < Pressure (GPa) = 0.919667 -0.440672 --- > Total energy (eV) = -1539.588532 -1539.676126 > Temperature (K) = 298.760016 299.510587 > Pressure (GPa) = 0.919668 -0.440672 1219c1218 < Temperature (K) = 301.791360 299.591855 --- > Temperature (K) = 301.791359 299.591855 1247c1246 < Temperature (K) = 298.716274 299.560401 --- > Temperature (K) = 298.716275 299.560401 1287c1286 < Potential energy (eV) = -1541.124786 -1541.048263 --- > Potential energy (eV) = -1541.124785 -1541.048263 1289,1290c1288,1289 < Temperature (K) = 297.533854 299.549656 < Pressure (GPa) = -0.623561 -0.380004 --- > Temperature (K) = 297.533855 299.549656 > Pressure (GPa) = -0.623560 -0.380004 1303,1304c1302,1303 < Temperature (K) = 298.255859 299.532853 < Pressure (GPa) = -0.540118 -0.382136 --- > Temperature (K) = 298.255861 299.532853 > Pressure (GPa) = -0.540117 -0.382136 1317c1316 < Temperature (K) = 300.244450 299.541976 --- > Temperature (K) = 300.244451 299.541976 1329c1328 < Potential energy (eV) = -1541.035273 -1541.044666 --- > Potential energy (eV) = -1541.035274 -1541.044666 1345,1346c1344,1345 < Temperature (K) = 301.363441 299.599937 < Pressure (GPa) = 0.176992 -0.371072 --- > Temperature (K) = 301.363438 299.599937 > Pressure (GPa) = 0.176993 -0.371072 1359,1360c1358,1359 < Temperature (K) = 298.385777 299.584948 < Pressure (GPa) = 0.432236 -0.361129 --- > Temperature (K) = 298.385776 299.584948 > Pressure (GPa) = 0.432237 -0.361129 1373c1372 < Temperature (K) = 299.109704 299.579152 --- > Temperature (K) = 299.109705 299.579152 1387c1386 < Temperature (K) = 300.577033 299.591175 --- > Temperature (K) = 300.577030 299.591175 1401c1400 < Temperature (K) = 297.778753 299.569598 --- > Temperature (K) = 297.778752 299.569598 1409c1408 < Cell volume : (A**3) = 766.247598 767.570133 --- > Cell volume : (A**3) = 766.247599 767.570133 1414,1415c1413,1414 < Total energy (eV) = -1539.473151 -1539.694904 < Temperature (K) = 295.786728 299.525094 --- > Total energy (eV) = -1539.473150 -1539.694904 > Temperature (K) = 295.786730 299.525094 1421c1420 < Cell angle : beta (o) = 94.751383 94.772496 --- > Cell angle : beta (o) = 94.751383 94.772497 1423c1422 < Cell volume : (A**3) = 766.301732 767.555211 --- > Cell volume : (A**3) = 766.301733 767.555211 1429c1428 < Temperature (K) = 300.135571 299.532193 --- > Temperature (K) = 300.135575 299.532193 1437c1436 < Cell volume : (A**3) = 766.293511 767.540540 --- > Cell volume : (A**3) = 766.293512 767.540540 1443c1442 < Temperature (K) = 301.546187 299.555342 --- > Temperature (K) = 301.546186 299.555342 1457c1456 < Temperature (K) = 298.332218 299.541443 --- > Temperature (K) = 298.332216 299.541443 1471c1470 < Temperature (K) = 299.283862 299.538549 --- > Temperature (K) = 299.283863 299.538549 1485c1484 < Temperature (K) = 302.305655 299.569294 --- > Temperature (K) = 302.305654 299.569294 1493c1492 < Cell volume : (A**3) = 765.697140 767.470021 --- > Cell volume : (A**3) = 765.697141 767.470021 1499c1498 < Temperature (K) = 300.946800 299.584432 --- > Temperature (K) = 300.946797 299.584432 1507c1506 < Cell volume : (A**3) = 765.508531 767.448467 --- > Cell volume : (A**3) = 765.508532 767.448467 1512,1513c1511,1512 < Total energy (eV) = -1539.640286 -1539.676281 < Temperature (K) = 298.865810 299.576621 --- > Total energy (eV) = -1539.640285 -1539.676281 > Temperature (K) = 298.865809 299.576620 1526c1525 < Total energy (eV) = -1539.545169 -1539.674871 --- > Total energy (eV) = -1539.545168 -1539.674871 1535c1534 < Cell volume : (A**3) = 765.143842 767.400712 --- > Cell volume : (A**3) = 765.143843 767.400712 1549c1548 < Cell volume : (A**3) = 765.040181 767.375600 --- > Cell volume : (A**3) = 765.040182 767.375600 1555c1554 < Temperature (K) = 303.134859 299.626875 --- > Temperature (K) = 303.134862 299.626875 1563c1562 < Cell volume : (A**3) = 765.010983 767.350710 --- > Cell volume : (A**3) = 765.010984 767.350710 1570c1569 < Pressure (GPa) = 0.409929 -0.358560 --- > Pressure (GPa) = 0.409930 -0.358560 1577c1576 < Cell volume : (A**3) = 765.048631 767.326730 --- > Cell volume : (A**3) = 765.048632 767.326730 1583c1582 < Temperature (K) = 297.920414 299.623480 --- > Temperature (K) = 297.920413 299.623480 1591c1590 < Cell volume : (A**3) = 765.148563 767.304274 --- > Cell volume : (A**3) = 765.148564 767.304274 1605c1604 < Cell volume : (A**3) = 765.299141 767.283814 --- > Cell volume : (A**3) = 765.299142 767.283814 1625c1624 < Temperature (K) = 298.476054 299.645090 --- > Temperature (K) = 298.476053 299.645090 1633c1632 < Cell volume : (A**3) = 765.600724 767.248773 --- > Cell volume : (A**3) = 765.600725 767.248773 1639c1638 < Temperature (K) = 294.255069 299.591723 --- > Temperature (K) = 294.255072 299.591723 1647c1646 < Cell volume : (A**3) = 765.703249 767.233471 --- > Cell volume : (A**3) = 765.703250 767.233471 1661c1660 < Cell volume : (A**3) = 765.762806 767.219053 --- > Cell volume : (A**3) = 765.762807 767.219053 1666c1665 < Total energy (eV) = -1539.692211 -1539.692135 --- > Total energy (eV) = -1539.692212 -1539.692135 1675c1674 < Cell volume : (A**3) = 765.750015 767.204790 --- > Cell volume : (A**3) = 765.750016 767.204790 1681c1680 < Temperature (K) = 300.248694 299.635672 --- > Temperature (K) = 300.248693 299.635672 1689c1688 < Cell volume : (A**3) = 765.657071 767.189908 --- > Cell volume : (A**3) = 765.657072 767.189908 1693,1695c1692,1694 < Potential energy (eV) = -1541.215991 -1541.051741 < Total energy (eV) = -1539.865901 -1539.696210 < Temperature (K) = 298.421465 299.624108 --- > Potential energy (eV) = -1541.215992 -1541.051741 > Total energy (eV) = -1539.865902 -1539.696210 > Temperature (K) = 298.421468 299.624108 1701c1700 < Cell angle : beta (o) = 94.750128 94.765895 --- > Cell angle : beta (o) = 94.750128 94.765896 1703c1702 < Cell volume : (A**3) = 765.514832 767.173955 --- > Cell volume : (A**3) = 765.514833 767.173955 1707,1709c1706,1708 < Potential energy (eV) = -1541.193474 -1541.053078 < Total energy (eV) = -1539.833653 -1539.697507 < Temperature (K) = 300.572423 299.633054 --- > Potential energy (eV) = -1541.193475 -1541.053078 > Total energy (eV) = -1539.833654 -1539.697507 > Temperature (K) = 300.572421 299.633054 1717c1716 < Cell volume : (A**3) = 765.347848 767.156728 --- > Cell volume : (A**3) = 765.347849 767.156728 1723c1722 < Temperature (K) = 299.748769 299.634135 --- > Temperature (K) = 299.748767 299.634135 1731c1730 < Cell volume : (A**3) = 765.167429 767.138136 --- > Cell volume : (A**3) = 765.167430 767.138136 1737c1736 < Temperature (K) = 298.431754 299.623002 --- > Temperature (K) = 298.431755 299.623002 1745c1744 < Cell volume : (A**3) = 764.996567 767.118307 --- > Cell volume : (A**3) = 764.996568 767.118307 1759c1758 < Cell volume : (A**3) = 764.856600 767.097557 --- > Cell volume : (A**3) = 764.856601 767.097557 1765c1764 < Temperature (K) = 298.095722 299.608644 --- > Temperature (K) = 298.095719 299.608644 1777,1779c1776,1778 < Potential energy (eV) = -1540.783644 -1541.053790 < Total energy (eV) = -1539.441772 -1539.698452 < Temperature (K) = 296.604986 299.581584 --- > Potential energy (eV) = -1540.783643 -1541.053790 > Total energy (eV) = -1539.441771 -1539.698452 > Temperature (K) = 296.604987 299.581584 1787c1786 < Cell volume : (A**3) = 764.673005 767.054548 --- > Cell volume : (A**3) = 764.673006 767.054548 1801c1800 < Cell volume : (A**3) = 764.640632 767.032995 --- > Cell volume : (A**3) = 764.640633 767.032995 1807,1808c1806,1807 < Temperature (K) = 300.820153 299.598996 < Pressure (GPa) = 0.091907 -0.326817 --- > Temperature (K) = 300.820151 299.598996 > Pressure (GPa) = 0.091906 -0.326817 1819,1822c1818,1821 < Potential energy (eV) = -1540.772182 -1541.045342 < Total energy (eV) = -1539.418911 -1539.689944 < Temperature (K) = 299.124612 299.594835 < Pressure (GPa) = 0.216541 -0.322039 --- > Potential energy (eV) = -1540.772181 -1541.045342 > Total energy (eV) = -1539.418910 -1539.689944 > Temperature (K) = 299.124611 299.594835 > Pressure (GPa) = 0.216540 -0.322039 1829c1828 < Cell volume : (A**3) = 764.669347 766.991300 --- > Cell volume : (A**3) = 764.669348 766.991300 1835,1836c1834,1835 < Temperature (K) = 300.779294 299.605135 < Pressure (GPa) = 0.330763 -0.316343 --- > Temperature (K) = 300.779296 299.605135 > Pressure (GPa) = 0.330762 -0.316343 1843c1842 < Cell volume : (A**3) = 764.717382 766.971527 --- > Cell volume : (A**3) = 764.717383 766.971527 1847,1849c1846,1848 < Potential energy (eV) = -1540.923459 -1541.041949 < Total energy (eV) = -1539.559421 -1539.686430 < Temperature (K) = 301.504539 299.621509 --- > Potential energy (eV) = -1540.923458 -1541.041949 > Total energy (eV) = -1539.559420 -1539.686430 > Temperature (K) = 301.504540 299.621509 1857c1856 < Cell volume : (A**3) = 764.779043 766.952626 --- > Cell volume : (A**3) = 764.779044 766.952626 1871c1870 < Cell volume : (A**3) = 764.834816 766.934525 --- > Cell volume : (A**3) = 764.834817 766.934525 1876,1877c1875,1876 < Total energy (eV) = -1539.681923 -1539.686209 < Temperature (K) = 299.982566 299.629629 --- > Total energy (eV) = -1539.681923 -1539.686208 > Temperature (K) = 299.982567 299.629629 1905c1904 < Temperature (K) = 299.651498 299.633682 --- > Temperature (K) = 299.651499 299.633682 1919c1918 < Temperature (K) = 300.458171 299.640496 --- > Temperature (K) = 300.458174 299.640496 1927c1926 < Cell volume : (A**3) = 764.903505 766.867028 --- > Cell volume : (A**3) = 764.903505 766.867029 1947c1946 < Temperature (K) = 298.003809 299.626761 --- > Temperature (K) = 298.003807 299.626761 1955c1954 < Cell volume : (A**3) = 764.922274 766.835241 --- > Cell volume : (A**3) = 764.922275 766.835241 1961c1960 < Temperature (K) = 300.698965 299.635408 --- > Temperature (K) = 300.698966 299.635408 1976c1975 < Pressure (GPa) = 0.323933 -0.276633 --- > Pressure (GPa) = 0.323932 -0.276633 1989,1990c1988,1989 < Temperature (K) = 298.839036 299.651120 < Pressure (GPa) = 0.321589 -0.271865 --- > Temperature (K) = 298.839034 299.651120 > Pressure (GPa) = 0.321588 -0.271865 2001c2000 < Potential energy (eV) = -1541.077877 -1541.045516 --- > Potential energy (eV) = -1541.077876 -1541.045516 2011c2010 < Cell volume : (A**3) = 765.153077 766.779431 --- > Cell volume : (A**3) = 765.153078 766.779432 2017c2016 < Temperature (K) = 302.193781 299.658420 --- > Temperature (K) = 302.193782 299.658420 2031c2030 < Temperature (K) = 300.587209 299.665620 --- > Temperature (K) = 300.587208 299.665620 2039c2038 < Cell volume : (A**3) = 765.276490 766.755710 --- > Cell volume : (A**3) = 765.276491 766.755711 2045,2046c2044,2045 < Temperature (K) = 296.225074 299.639154 < Pressure (GPa) = 0.199150 -0.254249 --- > Temperature (K) = 296.225077 299.639154 > Pressure (GPa) = 0.199151 -0.254249 2051c2050 < Cell angle : beta (o) = 94.754226 94.763498 --- > Cell angle : beta (o) = 94.754227 94.763498 2053c2052 < Cell volume : (A**3) = 765.313976 766.744620 --- > Cell volume : (A**3) = 765.313977 766.744620 2059,2060c2058,2059 < Temperature (K) = 298.189706 299.628089 < Pressure (GPa) = 0.206853 -0.250717 --- > Temperature (K) = 298.189708 299.628089 > Pressure (GPa) = 0.206854 -0.250717 2067c2066 < Cell volume : (A**3) = 765.350293 766.733977 --- > Cell volume : (A**3) = 765.350294 766.733977 2073,2074c2072,2073 < Temperature (K) = 302.343923 299.648664 < Pressure (GPa) = 0.142706 -0.247726 --- > Temperature (K) = 302.343920 299.648664 > Pressure (GPa) = 0.142707 -0.247726 2087c2086 < Temperature (K) = 301.392579 299.661776 --- > Temperature (K) = 301.392578 299.661776 2092c2091 < Cell angle : alpha (o) = 94.766331 94.764246 --- > Cell angle : alpha (o) = 94.766332 94.764246 2095c2094 < Cell volume : (A**3) = 765.402985 766.713809 --- > Cell volume : (A**3) = 765.402986 766.713809 2101,2102c2100,2101 < Temperature (K) = 300.009208 299.664369 < Pressure (GPa) = 0.155102 -0.242124 --- > Temperature (K) = 300.009209 299.664369 > Pressure (GPa) = 0.155103 -0.242124 2109c2108 < Cell volume : (A**3) = 765.423795 766.704182 --- > Cell volume : (A**3) = 765.423796 766.704182 2115c2114 < Temperature (K) = 300.378913 299.669662 --- > Temperature (K) = 300.378915 299.669662 2123c2122 < Cell volume : (A**3) = 765.457534 766.694948 --- > Cell volume : (A**3) = 765.457535 766.694948 2129c2128 < Temperature (K) = 300.111893 299.672913 --- > Temperature (K) = 300.111892 299.672913 2137c2136 < Cell volume : (A**3) = 765.501095 766.686169 --- > Cell volume : (A**3) = 765.501096 766.686170 2143c2142 < Temperature (K) = 299.650921 299.672753 --- > Temperature (K) = 299.650919 299.672753 2151c2150 < Cell volume : (A**3) = 765.551492 766.677887 --- > Cell volume : (A**3) = 765.551493 766.677887 2171c2170 < Temperature (K) = 298.121867 299.652663 --- > Temperature (K) = 298.121868 299.652663 2179c2178 < Cell volume : (A**3) = 765.681692 766.663054 --- > Cell volume : (A**3) = 765.681693 766.663055 2185c2184 < Temperature (K) = 300.970663 299.662077 --- > Temperature (K) = 300.970664 299.662077 2199c2198 < Temperature (K) = 301.305082 299.673730 --- > Temperature (K) = 301.305083 299.673730 2207c2206 < Cell volume : (A**3) = 765.786380 766.650328 --- > Cell volume : (A**3) = 765.786381 766.650329 2213c2212 < Temperature (K) = 298.125599 299.662828 --- > Temperature (K) = 298.125600 299.662828 2226c2225 < Total energy (eV) = -1539.657744 -1539.703218 --- > Total energy (eV) = -1539.657745 -1539.703218 2239c2238 < Potential energy (eV) = -1540.841437 -1541.057337 --- > Potential energy (eV) = -1540.841438 -1541.057337 2241c2240 < Temperature (K) = 298.747933 299.639352 --- > Temperature (K) = 298.747931 299.639353 2249c2248 < Cell volume : (A**3) = 765.758459 766.632318 --- > Cell volume : (A**3) = 765.758460 766.632318 2255c2254 < Temperature (K) = 298.477208 299.631338 --- > Temperature (K) = 298.477207 299.631338 2263c2262 < Cell volume : (A**3) = 765.676399 766.625725 --- > Cell volume : (A**3) = 765.676399 766.625726 2269c2268 < Temperature (K) = 297.904696 299.619511 --- > Temperature (K) = 297.904698 299.619511 2277c2276 < Cell volume : (A**3) = 765.551394 766.618367 --- > Cell volume : (A**3) = 765.551395 766.618367 2281c2280 < Potential energy (eV) = -1540.536295 -1541.048593 --- > Potential energy (eV) = -1540.536296 -1541.048593 2283c2282 < Temperature (K) = 300.703131 299.626883 --- > Temperature (K) = 300.703134 299.626883 2291c2290 < Cell volume : (A**3) = 765.388906 766.610003 --- > Cell volume : (A**3) = 765.388907 766.610003 2297c2296 < Temperature (K) = 302.178333 299.644122 --- > Temperature (K) = 302.178330 299.644123 2305c2304 < Cell volume : (A**3) = 765.199148 766.600470 --- > Cell volume : (A**3) = 765.199149 766.600471 2311c2310 < Temperature (K) = 300.186621 299.647763 --- > Temperature (K) = 300.186618 299.647763 2318,2319c2317,2318 < Cell angle : gamma (o) = 94.726089 94.725905 < Cell volume : (A**3) = 765.008885 766.589789 --- > Cell angle : gamma (o) = 94.726090 94.725905 > Cell volume : (A**3) = 765.008886 766.589789 2325c2324 < Temperature (K) = 300.536791 299.653690 --- > Temperature (K) = 300.536794 299.653690 2333c2332 < Cell volume : (A**3) = 764.844896 766.578156 --- > Cell volume : (A**3) = 764.844897 766.578156 2339,2340c2338,2339 < Temperature (K) = 301.238858 299.664188 < Pressure (GPa) = -0.699966 -0.244954 --- > Temperature (K) = 301.238857 299.664188 > Pressure (GPa) = -0.699967 -0.244954 2345c2344 < Cell angle : beta (o) = 94.719376 94.758839 --- > Cell angle : beta (o) = 94.719377 94.758839 2353c2352 < Temperature (K) = 299.740455 299.664690 --- > Temperature (K) = 299.740451 299.664690 2368c2367 < Pressure (GPa) = -0.569662 -0.249565 --- > Pressure (GPa) = -0.569663 -0.249565 2375c2374 < Cell volume : (A**3) = 764.489489 766.539321 --- > Cell volume : (A**3) = 764.489490 766.539321 2389c2388 < Cell volume : (A**3) = 764.387755 766.525350 --- > Cell volume : (A**3) = 764.387756 766.525350 2396c2395 < Pressure (GPa) = -0.566081 -0.253887 --- > Pressure (GPa) = -0.566081 -0.253886 2402,2403c2401,2402 < Cell angle : gamma (o) = 94.721178 94.725850 < Cell volume : (A**3) = 764.283475 766.510886 --- > Cell angle : gamma (o) = 94.721179 94.725850 > Cell volume : (A**3) = 764.283476 766.510886 2417c2416 < Cell volume : (A**3) = 764.195576 766.496044 --- > Cell volume : (A**3) = 764.195577 766.496045 2423c2422 < Temperature (K) = 301.505387 299.650828 --- > Temperature (K) = 301.505388 299.650828 2445c2444 < Cell volume : (A**3) = 764.124518 766.466145 --- > Cell volume : (A**3) = 764.124518 766.466146 2449,2451c2448,2450 < Potential energy (eV) = -1540.957244 -1541.037653 < Total energy (eV) = -1539.600595 -1539.681948 < Temperature (K) = 299.871289 299.662503 --- > Potential energy (eV) = -1540.957243 -1541.037653 > Total energy (eV) = -1539.600594 -1539.681948 > Temperature (K) = 299.871288 299.662503 2459c2458 < Cell volume : (A**3) = 764.136154 766.451491 --- > Cell volume : (A**3) = 764.136154 766.451492 2463c2462 < Potential energy (eV) = -1541.031726 -1541.037616 --- > Potential energy (eV) = -1541.031725 -1541.037616 2465c2464 < Temperature (K) = 301.612864 299.674693 --- > Temperature (K) = 301.612866 299.674693 2473c2472 < Cell volume : (A**3) = 764.186231 766.437333 --- > Cell volume : (A**3) = 764.186232 766.437334 2486,2487c2485,2486 < Cell angle : gamma (o) = 94.724831 94.725600 < Cell volume : (A**3) = 764.264944 766.423840 --- > Cell angle : gamma (o) = 94.724832 94.725600 > Cell volume : (A**3) = 764.264944 766.423841 2493c2492 < Temperature (K) = 301.475919 299.704000 --- > Temperature (K) = 301.475921 299.704000 2501c2500 < Cell volume : (A**3) = 764.345845 766.411013 --- > Cell volume : (A**3) = 764.345846 766.411013 2507c2506 < Temperature (K) = 299.956606 299.705549 --- > Temperature (K) = 299.956608 299.705550 2511c2510 < Cell parameter : c (A) = 9.179927 9.188632 --- > Cell parameter : c (A) = 9.179928 9.188632 2515c2514 < Cell volume : (A**3) = 764.419323 766.398794 --- > Cell volume : (A**3) = 764.419323 766.398795 2529c2528 < Cell volume : (A**3) = 764.491196 766.387163 --- > Cell volume : (A**3) = 764.491197 766.387163 2534,2535c2533,2534 < Total energy (eV) = -1540.156993 -1539.694851 < Temperature (K) = 299.648844 299.703646 --- > Total energy (eV) = -1540.156994 -1539.694851 > Temperature (K) = 299.648845 299.703646 2557c2556 < Cell volume : (A**3) = 764.588980 766.365289 --- > Cell volume : (A**3) = 764.588981 766.365289 2562,2563c2561,2562 < Total energy (eV) = -1540.056892 -1539.699631 < Temperature (K) = 298.592538 299.694594 --- > Total energy (eV) = -1540.056893 -1539.699631 > Temperature (K) = 298.592537 299.694594 2571c2570 < Cell volume : (A**3) = 764.592199 766.354672 --- > Cell volume : (A**3) = 764.592200 766.354672 2577c2576 < Temperature (K) = 297.888381 299.683843 --- > Temperature (K) = 297.888380 299.683843 2585c2584 < Cell volume : (A**3) = 764.579212 766.344104 --- > Cell volume : (A**3) = 764.579213 766.344104 2591c2590 < Temperature (K) = 299.135813 299.680600 --- > Temperature (K) = 299.135812 299.680600 2599c2598 < Cell volume : (A**3) = 764.556043 766.333523 --- > Cell volume : (A**3) = 764.556043 766.333524 2605c2604 < Temperature (K) = 299.791132 299.681250 --- > Temperature (K) = 299.791130 299.681250 2613c2612 < Cell volume : (A**3) = 764.517026 766.322838 --- > Cell volume : (A**3) = 764.517027 766.322838 2619,2620c2618,2619 < Temperature (K) = 298.158343 299.672344 < Pressure (GPa) = -0.214766 -0.222669 --- > Temperature (K) = 298.158340 299.672344 > Pressure (GPa) = -0.214767 -0.222669 2630,2631c2629,2630 < Kinetic energy (eV) = 1.354755 1.355743 < Potential energy (eV) = -1540.925165 -1541.056621 --- > Kinetic energy (eV) = 1.354754 1.355743 > Potential energy (eV) = -1540.925164 -1541.056621 2633,2634c2632,2633 < Temperature (K) = 299.452516 299.671066 < Pressure (GPa) = -0.090114 -0.221906 --- > Temperature (K) = 299.452515 299.671066 > Pressure (GPa) = -0.090115 -0.221906 2647c2646 < Temperature (K) = 302.328328 299.686426 --- > Temperature (K) = 302.328331 299.686426 2655c2654 < Cell volume : (A**3) = 764.432965 766.290362 --- > Cell volume : (A**3) = 764.432965 766.290363 2661c2660 < Temperature (K) = 301.199104 299.695120 --- > Temperature (K) = 301.199105 299.695120 2675c2674 < Temperature (K) = 298.075531 299.685865 --- > Temperature (K) = 298.075533 299.685865 2688,2689c2687,2688 < Total energy (eV) = -1539.731764 -1539.703038 < Temperature (K) = 299.163318 299.682896 --- > Total energy (eV) = -1539.731764 -1539.703037 > Temperature (K) = 299.163322 299.682896 2701c2700 < Potential energy (eV) = -1541.130032 -1541.059237 --- > Potential energy (eV) = -1541.130033 -1541.059237 2703c2702 < Temperature (K) = 300.736254 299.688847 --- > Temperature (K) = 300.736255 299.688847 2711c2710 < Cell volume : (A**3) = 764.472117 766.248387 --- > Cell volume : (A**3) = 764.472117 766.248388 2715c2714 < Potential energy (eV) = -1541.147683 -1541.059733 --- > Potential energy (eV) = -1541.147684 -1541.059733 2717c2716 < Temperature (K) = 299.136038 299.685741 --- > Temperature (K) = 299.136039 299.685741 2725c2724 < Cell volume : (A**3) = 764.533451 766.238753 --- > Cell volume : (A**3) = 764.533452 766.238753 2730,2732c2729,2731 < Total energy (eV) = -1539.706322 -1539.703937 < Temperature (K) = 298.825410 299.680935 < Pressure (GPa) = 0.397871 -0.206704 --- > Total energy (eV) = -1539.706323 -1539.703937 > Temperature (K) = 298.825411 299.680935 > Pressure (GPa) = 0.397872 -0.206704 2737c2736 < Cell angle : beta (o) = 94.731831 94.755030 --- > Cell angle : beta (o) = 94.731832 94.755030 2739c2738 < Cell volume : (A**3) = 764.604204 766.229621 --- > Cell volume : (A**3) = 764.604205 766.229621 2743c2742 < Potential energy (eV) = -1540.978435 -1541.059273 --- > Potential energy (eV) = -1540.978436 -1541.059273 2757c2756 < Potential energy (eV) = -1540.850104 -1541.058118 --- > Potential energy (eV) = -1540.850105 -1541.058118 2759c2758 < Temperature (K) = 298.077688 299.667119 --- > Temperature (K) = 298.077684 299.667119 2773,2774c2772,2773 < Temperature (K) = 298.601190 299.661262 < Pressure (GPa) = 0.054531 -0.200540 --- > Temperature (K) = 298.601192 299.661262 > Pressure (GPa) = 0.054530 -0.200540 2787,2788c2786,2787 < Temperature (K) = 299.807339 299.662060 < Pressure (GPa) = -0.049940 -0.199716 --- > Temperature (K) = 299.807338 299.662060 > Pressure (GPa) = -0.049941 -0.199716 2801,2802c2800,2801 < Temperature (K) = 299.987180 299.663827 < Pressure (GPa) = -0.216591 -0.199813 --- > Temperature (K) = 299.987175 299.663827 > Pressure (GPa) = -0.216592 -0.199813 2815,2816c2814,2815 < Temperature (K) = 299.358779 299.662178 < Pressure (GPa) = -0.386737 -0.200837 --- > Temperature (K) = 299.358778 299.662178 > Pressure (GPa) = -0.386738 -0.200837 2829c2828 < Temperature (K) = 299.342573 299.660460 --- > Temperature (K) = 299.342575 299.660460 2843c2842 < Temperature (K) = 298.402754 299.653734 --- > Temperature (K) = 298.402757 299.653734 2857c2856 < Temperature (K) = 298.780190 299.649088 --- > Temperature (K) = 298.780193 299.649088 2865c2864 < Cell volume : (A**3) = 764.378477 766.152781 --- > Cell volume : (A**3) = 764.378477 766.152782 2871c2870 < Temperature (K) = 302.930575 299.666450 --- > Temperature (K) = 302.930576 299.666450 2879c2878 < Cell volume : (A**3) = 764.291431 766.142933 --- > Cell volume : (A**3) = 764.291430 766.142933 2885c2884 < Temperature (K) = 303.625566 299.687287 --- > Temperature (K) = 303.625563 299.687287 2893c2892 < Cell volume : (A**3) = 764.226241 766.132845 --- > Cell volume : (A**3) = 764.226240 766.132845 2899,2900c2898,2899 < Temperature (K) = 300.919822 299.693740 < Pressure (GPa) = -0.179503 -0.207940 --- > Temperature (K) = 300.919821 299.693741 > Pressure (GPa) = -0.179502 -0.207940 2907c2906 < Cell volume : (A**3) = 764.182113 766.122632 --- > Cell volume : (A**3) = 764.182112 766.122632 2913,2914c2912,2913 < Temperature (K) = 299.571523 299.693104 < Pressure (GPa) = -0.008880 -0.206909 --- > Temperature (K) = 299.571525 299.693104 > Pressure (GPa) = -0.008879 -0.206909 2921c2920 < Cell volume : (A**3) = 764.163199 766.112426 --- > Cell volume : (A**3) = 764.163199 766.112427 2927,2928c2926,2927 < Temperature (K) = 300.315653 299.696330 < Pressure (GPa) = 0.195851 -0.204818 --- > Temperature (K) = 300.315654 299.696330 > Pressure (GPa) = 0.195852 -0.204818 2941,2942c2940,2941 < Temperature (K) = 300.623894 299.701111 < Pressure (GPa) = 0.370445 -0.201840 --- > Temperature (K) = 300.623891 299.701111 > Pressure (GPa) = 0.370446 -0.201840 2949c2948 < Cell volume : (A**3) = 764.226959 766.092735 --- > Cell volume : (A**3) = 764.226959 766.092736 2955c2954 < Temperature (K) = 300.374692 299.704565 --- > Temperature (K) = 300.374691 299.704565 2963c2962 < Cell volume : (A**3) = 764.303230 766.083558 --- > Cell volume : (A**3) = 764.303230 766.083559 2969c2968 < Temperature (K) = 300.123184 299.706701 --- > Temperature (K) = 300.123183 299.706701 2982c2981 < Total energy (eV) = -1539.973818 -1539.688497 --- > Total energy (eV) = -1539.973817 -1539.688497 2991c2990 < Cell volume : (A**3) = 764.521190 766.067094 --- > Cell volume : (A**3) = 764.521191 766.067094 2995c2994 < Potential energy (eV) = -1541.420871 -1541.046314 --- > Potential energy (eV) = -1541.420870 -1541.046314 2997,2998c2996,2997 < Temperature (K) = 301.224019 299.717001 < Pressure (GPa) = 0.672780 -0.184942 --- > Temperature (K) = 301.224020 299.717001 > Pressure (GPa) = 0.672779 -0.184942 3012c3011 < Pressure (GPa) = 0.588566 -0.181028 --- > Pressure (GPa) = 0.588565 -0.181028 3025c3024 < Temperature (K) = 298.156423 299.710339 --- > Temperature (K) = 298.156422 299.710339 3035c3034 < Average number of iterations to optimise shell positions : 8.20 --- > Average number of iterations to optimise shell positions : 8.28 3044,3045c3043,3044 < Temperature (K) = 283.956952 283.956952 < Pressure (GPa) = 0.439437 0.439437 --- > Temperature (K) = 283.956959 283.956959 > Pressure (GPa) = 0.439436 0.439436 3058c3057 < Temperature (K) = 310.150054 297.053503 --- > Temperature (K) = 310.150076 297.053518 3066c3065 < Cell volume : (A**3) = 766.282510 765.745365 --- > Cell volume : (A**3) = 766.282508 765.745364 3072c3071 < Temperature (K) = 310.598513 301.568507 --- > Temperature (K) = 310.598463 301.568499 3078c3077 < Cell angle : beta (o) = 94.722127 94.737153 --- > Cell angle : beta (o) = 94.722128 94.737153 3080c3079 < Cell volume : (A**3) = 767.647452 766.379394 --- > Cell volume : (A**3) = 767.647449 766.379392 3086,3087c3085,3086 < Temperature (K) = 273.566457 294.567994 < Pressure (GPa) = -0.386893 0.018848 --- > Temperature (K) = 273.566443 294.567985 > Pressure (GPa) = -0.386892 0.018848 3094c3093 < Cell volume : (A**3) = 768.774547 766.978182 --- > Cell volume : (A**3) = 768.774545 766.978180 3098c3097 < Potential energy (eV) = -1541.174719 -1541.281328 --- > Potential energy (eV) = -1541.174719 -1541.281329 3100,3101c3099,3100 < Temperature (K) = 290.579173 293.770230 < Pressure (GPa) = -0.555842 -0.096099 --- > Temperature (K) = 290.579279 293.770244 > Pressure (GPa) = -0.555841 -0.096099 3106c3105 < Cell angle : beta (o) = 94.616556 94.701351 --- > Cell angle : beta (o) = 94.616557 94.701351 3108c3107 < Cell volume : (A**3) = 769.223352 767.427216 --- > Cell volume : (A**3) = 769.223351 767.427214 3114,3115c3113,3114 < Temperature (K) = 337.272902 301.020675 < Pressure (GPa) = -0.581860 -0.177114 --- > Temperature (K) = 337.272890 301.020685 > Pressure (GPa) = -0.581860 -0.177113 3121,3122c3120,3121 < Cell angle : gamma (o) = 94.897123 94.769264 < Cell volume : (A**3) = 768.701028 767.639518 --- > Cell angle : gamma (o) = 94.897123 94.769265 > Cell volume : (A**3) = 768.701029 767.639517 3127,3129c3126,3128 < Total energy (eV) = -1539.742937 -1539.890721 < Temperature (K) = 323.405894 304.218564 < Pressure (GPa) = -0.414945 -0.211392 --- > Total energy (eV) = -1539.742938 -1539.890722 > Temperature (K) = 323.405783 304.218556 > Pressure (GPa) = -0.414946 -0.211392 3136c3135 < Cell volume : (A**3) = 767.172626 767.572819 --- > Cell volume : (A**3) = 767.172630 767.572819 3140c3139 < Potential energy (eV) = -1541.160139 -1541.253676 --- > Potential energy (eV) = -1541.160140 -1541.253676 3142,3143c3141,3142 < Temperature (K) = 289.850201 302.422518 < Pressure (GPa) = -0.154137 -0.204778 --- > Temperature (K) = 289.850194 302.422511 > Pressure (GPa) = -0.154138 -0.204778 3148c3147 < Cell angle : beta (o) = 94.448512 94.624586 --- > Cell angle : beta (o) = 94.448512 94.624587 3150c3149 < Cell volume : (A**3) = 764.926126 767.241983 --- > Cell volume : (A**3) = 764.926133 767.241983 3155,3157c3154,3156 < Total energy (eV) = -1539.907273 -1539.887905 < Temperature (K) = 279.213877 299.843780 < Pressure (GPa) = 0.050536 -0.177012 --- > Total energy (eV) = -1539.907273 -1539.887906 > Temperature (K) = 279.213892 299.843775 > Pressure (GPa) = 0.050534 -0.177012 3162c3161 < Cell angle : beta (o) = 94.408228 94.600546 --- > Cell angle : beta (o) = 94.408228 94.600547 3164c3163 < Cell volume : (A**3) = 762.405263 766.704569 --- > Cell volume : (A**3) = 762.405270 766.704570 3170,3171c3169,3170 < Temperature (K) = 276.867855 297.546188 < Pressure (GPa) = 0.176848 -0.142137 --- > Temperature (K) = 276.867847 297.546183 > Pressure (GPa) = 0.176847 -0.142137 3175,3176c3174,3175 < Cell angle : alpha (o) = 94.582058 94.667690 < Cell angle : beta (o) = 94.356412 94.576133 --- > Cell angle : alpha (o) = 94.582057 94.667690 > Cell angle : beta (o) = 94.356413 94.576133 3178c3177 < Cell volume : (A**3) = 759.968814 766.030994 --- > Cell volume : (A**3) = 759.968820 766.030995 3183,3184c3182,3183 < Total energy (eV) = -1539.743564 -1539.873552 < Temperature (K) = 275.726300 295.562562 --- > Total energy (eV) = -1539.743563 -1539.873552 > Temperature (K) = 275.726376 295.562564 3190c3189 < Cell angle : beta (o) = 94.286949 94.549844 --- > Cell angle : beta (o) = 94.286950 94.549844 3192c3191 < Cell volume : (A**3) = 757.846236 765.286925 --- > Cell volume : (A**3) = 757.846238 765.286927 3198c3197 < Temperature (K) = 300.198325 295.948875 --- > Temperature (K) = 300.198407 295.948884 3204c3203 < Cell angle : beta (o) = 94.205950 94.521186 --- > Cell angle : beta (o) = 94.205951 94.521186 3206c3205 < Cell volume : (A**3) = 756.229433 764.532134 --- > Cell volume : (A**3) = 756.229432 764.532135 3209c3208 < Kinetic energy (eV) = 1.598982 1.358910 --- > Kinetic energy (eV) = 1.598981 1.358910 3212,3213c3211,3212 < Temperature (K) = 353.436062 300.370967 < Pressure (GPa) = 0.333482 -0.032526 --- > Temperature (K) = 353.436001 300.370970 > Pressure (GPa) = 0.333483 -0.032526 3219,3220c3218,3219 < Cell angle : gamma (o) = 95.245023 94.961756 < Cell volume : (A**3) = 755.254135 763.818442 --- > Cell angle : gamma (o) = 95.245023 94.961757 > Cell volume : (A**3) = 755.254130 763.818443 3226,3227c3225,3226 < Temperature (K) = 354.204746 304.216236 < Pressure (GPa) = 0.098190 -0.023206 --- > Temperature (K) = 354.204671 304.216234 > Pressure (GPa) = 0.098191 -0.023206 3233,3234c3232,3233 < Cell angle : gamma (o) = 95.294116 94.985496 < Cell volume : (A**3) = 754.825174 763.176065 --- > Cell angle : gamma (o) = 95.294117 94.985497 > Cell volume : (A**3) = 754.825168 763.176066 3238c3237 < Potential energy (eV) = -1540.823701 -1541.121267 --- > Potential energy (eV) = -1540.823702 -1541.121267 3240,3241c3239,3240 < Temperature (K) = 280.474235 302.633436 < Pressure (GPa) = -0.148466 -0.031564 --- > Temperature (K) = 280.474225 302.633434 > Pressure (GPa) = -0.148465 -0.031564 3246c3245 < Cell angle : beta (o) = 94.006304 94.429751 --- > Cell angle : beta (o) = 94.006304 94.429752 3248c3247 < Cell volume : (A**3) = 754.563587 762.601900 --- > Cell volume : (A**3) = 754.563581 762.601900 3254,3255c3253,3254 < Temperature (K) = 230.410506 298.119503 < Pressure (GPa) = -0.218184 -0.043247 --- > Temperature (K) = 230.410490 298.119500 > Pressure (GPa) = -0.218183 -0.043247 3257c3256 < Cell parameter : b (A) = 9.095379 9.151334 --- > Cell parameter : b (A) = 9.095380 9.151334 3260,3262c3259,3261 < Cell angle : beta (o) = 93.958086 94.400272 < Cell angle : gamma (o) = 95.454190 95.038300 < Cell volume : (A**3) = 754.073763 762.068892 --- > Cell angle : beta (o) = 93.958085 94.400273 > Cell angle : gamma (o) = 95.454191 95.038300 > Cell volume : (A**3) = 754.073760 762.068892 3268c3267 < Temperature (K) = 266.430806 296.255462 --- > Temperature (K) = 266.430835 296.255461 3274c3273 < Cell angle : beta (o) = 93.899765 94.370831 --- > Cell angle : beta (o) = 93.899764 94.370831 3276c3275 < Cell volume : (A**3) = 753.238245 761.549442 --- > Cell volume : (A**3) = 753.238246 761.549442 3281,3283c3280,3282 < Total energy (eV) = -1539.324577 -1539.716191 < Temperature (K) = 344.945516 298.960465 < Pressure (GPa) = 0.145104 -0.035583 --- > Total energy (eV) = -1539.324576 -1539.716191 > Temperature (K) = 344.945598 298.960468 > Pressure (GPa) = 0.145103 -0.035583 3286c3285 < Cell parameter : c (A) = 9.136992 9.160289 --- > Cell parameter : c (A) = 9.136991 9.160289 3288c3287 < Cell angle : beta (o) = 93.818615 94.340152 --- > Cell angle : beta (o) = 93.818614 94.340152 3290c3289 < Cell volume : (A**3) = 752.263143 761.033536 --- > Cell volume : (A**3) = 752.263148 761.033537 3296,3297c3295,3296 < Temperature (K) = 359.999731 302.173058 < Pressure (GPa) = 0.285940 -0.018694 --- > Temperature (K) = 359.999711 302.173060 > Pressure (GPa) = 0.285939 -0.018694 3302,3304c3301,3303 < Cell angle : beta (o) = 93.712046 94.307094 < Cell angle : gamma (o) = 95.858075 95.145109 < Cell volume : (A**3) = 751.522883 760.532976 --- > Cell angle : beta (o) = 93.712045 94.307094 > Cell angle : gamma (o) = 95.858075 95.145110 > Cell volume : (A**3) = 751.522891 760.532976 3308c3307 < Potential energy (eV) = -1540.780113 -1541.042397 --- > Potential energy (eV) = -1540.780112 -1541.042397 3310,3311c3309,3310 < Temperature (K) = 317.776121 302.953211 < Pressure (GPa) = 0.192408 -0.008146 --- > Temperature (K) = 317.776105 302.953212 > Pressure (GPa) = 0.192406 -0.008146 3315,3318c3314,3317 < Cell angle : alpha (o) = 95.346619 94.745948 < Cell angle : beta (o) = 93.590100 94.271244 < Cell angle : gamma (o) = 95.985590 95.187133 < Cell volume : (A**3) = 751.234404 760.068047 --- > Cell angle : alpha (o) = 95.346620 94.745948 > Cell angle : beta (o) = 93.590099 94.271244 > Cell angle : gamma (o) = 95.985590 95.187134 > Cell volume : (A**3) = 751.234413 760.068048 3324,3325c3323,3324 < Temperature (K) = 279.210689 301.822615 < Pressure (GPa) = 0.051237 -0.005318 --- > Temperature (K) = 279.210702 301.822617 > Pressure (GPa) = 0.051236 -0.005318 3329,3330c3328,3329 < Cell angle : alpha (o) = 95.520777 94.782845 < Cell angle : beta (o) = 93.466859 94.232940 --- > Cell angle : alpha (o) = 95.520778 94.782845 > Cell angle : beta (o) = 93.466858 94.232940 3332c3331 < Cell volume : (A**3) = 751.266682 759.648934 --- > Cell volume : (A**3) = 751.266690 759.648936 3336c3335 < Potential energy (eV) = -1540.746980 -1541.017126 --- > Potential energy (eV) = -1540.746979 -1541.017126 3338,3339c3337,3338 < Temperature (K) = 258.302846 299.844444 < Pressure (GPa) = 0.091581 -0.000913 --- > Temperature (K) = 258.302817 299.844444 > Pressure (GPa) = 0.091580 -0.000913 3343,3344c3342,3343 < Cell angle : alpha (o) = 95.713248 94.825136 < Cell angle : beta (o) = 93.351441 94.192872 --- > Cell angle : alpha (o) = 95.713249 94.825136 > Cell angle : beta (o) = 93.351440 94.192872 3346c3345 < Cell volume : (A**3) = 751.414374 759.274636 --- > Cell volume : (A**3) = 751.414379 759.274638 3352c3351 < Temperature (K) = 275.302855 298.777418 --- > Temperature (K) = 275.302857 298.777418 3357,3360c3356,3359 < Cell angle : alpha (o) = 95.911124 94.872353 < Cell angle : beta (o) = 93.245517 94.151683 < Cell angle : gamma (o) = 96.065934 95.303144 < Cell volume : (A**3) = 751.736997 758.946913 --- > Cell angle : alpha (o) = 95.911125 94.872353 > Cell angle : beta (o) = 93.245516 94.151682 > Cell angle : gamma (o) = 96.065934 95.303145 > Cell volume : (A**3) = 751.736998 758.946914 3364,3367c3363,3366 < Potential energy (eV) = -1540.822789 -1540.997330 < Total energy (eV) = -1539.336375 -1539.640016 < Temperature (K) = 328.554319 300.018122 < Pressure (GPa) = 0.372718 0.025479 --- > Potential energy (eV) = -1540.822789 -1540.997329 > Total energy (eV) = -1539.336374 -1539.640016 > Temperature (K) = 328.554351 300.018124 > Pressure (GPa) = 0.372719 0.025479 3371,3374c3370,3373 < Cell angle : alpha (o) = 96.089591 94.923071 < Cell angle : beta (o) = 93.145180 94.109745 < Cell angle : gamma (o) = 96.003294 95.332317 < Cell volume : (A**3) = 752.493426 758.678018 --- > Cell angle : alpha (o) = 96.089592 94.923071 > Cell angle : beta (o) = 93.145178 94.109745 > Cell angle : gamma (o) = 96.003295 95.332317 > Cell volume : (A**3) = 752.493423 758.678019 3380,3381c3379,3380 < Temperature (K) = 331.651755 301.283468 < Pressure (GPa) = 0.348578 0.038358 --- > Temperature (K) = 331.651738 301.283468 > Pressure (GPa) = 0.348579 0.038358 3385,3386c3384,3385 < Cell angle : alpha (o) = 96.229276 94.975319 < Cell angle : beta (o) = 93.050796 94.067387 --- > Cell angle : alpha (o) = 96.229277 94.975319 > Cell angle : beta (o) = 93.050794 94.067387 3388c3387 < Cell volume : (A**3) = 753.868517 758.485638 --- > Cell volume : (A**3) = 753.868511 758.485639 3394,3395c3393,3394 < Temperature (K) = 302.776645 301.340897 < Pressure (GPa) = 0.177434 0.043612 --- > Temperature (K) = 302.776605 301.340897 > Pressure (GPa) = 0.177435 0.043612 3397c3396 < Cell parameter : b (A) = 9.218377 9.150397 --- > Cell parameter : b (A) = 9.218378 9.150397 3399,3402c3398,3401 < Cell angle : alpha (o) = 96.333766 95.027567 < Cell angle : beta (o) = 92.976134 94.025416 < Cell angle : gamma (o) = 95.806035 95.373057 < Cell volume : (A**3) = 755.824674 758.383293 --- > Cell angle : alpha (o) = 96.333767 95.027567 > Cell angle : beta (o) = 92.976132 94.025415 > Cell angle : gamma (o) = 95.806036 95.373057 > Cell volume : (A**3) = 755.824666 758.383294 3408c3407 < Temperature (K) = 301.277461 301.338548 --- > Temperature (K) = 301.277426 301.338546 3411c3410 < Cell parameter : b (A) = 9.230045 9.153347 --- > Cell parameter : b (A) = 9.230046 9.153347 3413,3416c3412,3415 < Cell angle : alpha (o) = 96.425535 95.079344 < Cell angle : beta (o) = 92.937569 93.985125 < Cell angle : gamma (o) = 95.660494 95.383702 < Cell volume : (A**3) = 758.071244 758.371735 --- > Cell angle : alpha (o) = 96.425536 95.079344 > Cell angle : beta (o) = 92.937567 93.985125 > Cell angle : gamma (o) = 95.660494 95.383703 > Cell volume : (A**3) = 758.071235 758.371736 3422c3421 < Temperature (K) = 283.771808 300.711164 --- > Temperature (K) = 283.771763 300.711161 3427,3428c3426,3427 < Cell angle : alpha (o) = 96.521627 95.130854 < Cell angle : beta (o) = 92.938300 93.947738 --- > Cell angle : alpha (o) = 96.521629 95.130854 > Cell angle : beta (o) = 92.938298 93.947738 3430c3429 < Cell volume : (A**3) = 760.089507 758.433084 --- > Cell volume : (A**3) = 760.089498 758.433084 3434,3436c3433,3435 < Potential energy (eV) = -1540.998724 -1540.987311 < Total energy (eV) = -1539.840035 -1539.633820 < Temperature (K) = 256.114616 299.173352 --- > Potential energy (eV) = -1540.998723 -1540.987311 > Total energy (eV) = -1539.840034 -1539.633819 > Temperature (K) = 256.114613 299.173349 3441,3444c3440,3443 < Cell angle : alpha (o) = 96.619378 95.182182 < Cell angle : beta (o) = 92.972916 93.914124 < Cell angle : gamma (o) = 95.282356 95.383596 < Cell volume : (A**3) = 761.356814 758.533903 --- > Cell angle : alpha (o) = 96.619380 95.182183 > Cell angle : beta (o) = 92.972914 93.914123 > Cell angle : gamma (o) = 95.282356 95.383597 > Cell volume : (A**3) = 761.356804 758.533902 3447,3448c3446,3447 < Kinetic energy (eV) = 1.282173 1.351114 < Potential energy (eV) = -1541.023785 -1540.988527 --- > Kinetic energy (eV) = 1.282174 1.351114 > Potential energy (eV) = -1541.023784 -1540.988527 3450,3451c3449,3450 < Temperature (K) = 283.409316 298.647885 < Pressure (GPa) = -0.365678 -0.012681 --- > Temperature (K) = 283.409414 298.647884 > Pressure (GPa) = -0.365677 -0.012681 3455,3456c3454,3455 < Cell angle : alpha (o) = 96.702458 95.232858 < Cell angle : beta (o) = 93.039575 93.884972 --- > Cell angle : alpha (o) = 96.702460 95.232858 > Cell angle : beta (o) = 93.039573 93.884972 3458c3457 < Cell volume : (A**3) = 761.695591 758.639292 --- > Cell volume : (A**3) = 761.695582 758.639292 3462,3464c3461,3463 < Potential energy (eV) = -1541.159288 -1540.994035 < Total energy (eV) = -1539.561899 -1539.634977 < Temperature (K) = 353.083940 300.403886 --- > Potential energy (eV) = -1541.159287 -1540.994035 > Total energy (eV) = -1539.561898 -1539.634977 > Temperature (K) = 353.084028 300.403889 3466c3465 < Cell parameter : a (A) = 9.095281 9.152316 --- > Cell parameter : a (A) = 9.095280 9.152316 3469,3472c3468,3471 < Cell angle : alpha (o) = 96.751707 95.281853 < Cell angle : beta (o) = 93.140921 93.860971 < Cell angle : gamma (o) = 94.910779 95.358662 < Cell volume : (A**3) = 761.423515 758.729106 --- > Cell angle : alpha (o) = 96.751708 95.281854 > Cell angle : beta (o) = 93.140919 93.860970 > Cell angle : gamma (o) = 94.910779 95.358663 > Cell volume : (A**3) = 761.423508 758.729105 3476c3475 < Potential energy (eV) = -1541.244517 -1541.001863 --- > Potential energy (eV) = -1541.244516 -1541.001863 3478c3477 < Temperature (K) = 362.765345 302.352682 --- > Temperature (K) = 362.765327 302.352684 3483,3484c3482,3483 < Cell angle : alpha (o) = 96.753659 95.327847 < Cell angle : beta (o) = 93.279334 93.842795 --- > Cell angle : alpha (o) = 96.753661 95.327848 > Cell angle : beta (o) = 93.279332 93.842794 3486c3485 < Cell volume : (A**3) = 761.178856 758.805661 --- > Cell volume : (A**3) = 761.178850 758.805660 3491,3492c3490,3491 < Total energy (eV) = -1539.909729 -1539.642343 < Temperature (K) = 310.995147 302.614575 --- > Total energy (eV) = -1539.909728 -1539.642343 > Temperature (K) = 310.995146 302.614577 3497,3500c3496,3499 < Cell angle : alpha (o) = 96.706982 95.369639 < Cell angle : beta (o) = 93.453481 93.830997 < Cell angle : gamma (o) = 94.699038 95.321192 < Cell volume : (A**3) = 761.527910 758.888153 --- > Cell angle : alpha (o) = 96.706983 95.369640 > Cell angle : beta (o) = 93.453479 93.830997 > Cell angle : gamma (o) = 94.699037 95.321192 > Cell volume : (A**3) = 761.527905 758.888152 3506c3505 < Temperature (K) = 264.931711 301.506255 --- > Temperature (K) = 264.931739 301.506258 3509c3508 < Cell parameter : b (A) = 9.202302 9.168611 --- > Cell parameter : b (A) = 9.202301 9.168611 3511,3512c3510,3511 < Cell angle : alpha (o) = 96.618979 95.406384 < Cell angle : beta (o) = 93.653547 93.825778 --- > Cell angle : alpha (o) = 96.618980 95.406385 > Cell angle : beta (o) = 93.653545 93.825777 3514c3513 < Cell volume : (A**3) = 762.657507 758.999016 --- > Cell volume : (A**3) = 762.657501 758.999015 3519,3520c3518,3519 < Total energy (eV) = -1540.299838 -1539.676945 < Temperature (K) = 245.856694 299.916268 --- > Total energy (eV) = -1540.299838 -1539.676944 > Temperature (K) = 245.856659 299.916269 3525,3528c3524,3527 < Cell angle : alpha (o) = 96.493838 95.437455 < Cell angle : beta (o) = 93.863171 93.826846 < Cell angle : gamma (o) = 94.649855 95.283025 < Cell volume : (A**3) = 764.359134 759.152163 --- > Cell angle : alpha (o) = 96.493839 95.437455 > Cell angle : beta (o) = 93.863169 93.826846 > Cell angle : gamma (o) = 94.649854 95.283025 > Cell volume : (A**3) = 764.359128 759.152161 3533,3535c3532,3534 < Total energy (eV) = -1540.196179 -1539.691368 < Temperature (K) = 259.386216 298.790433 < Pressure (GPa) = -0.136482 0.020599 --- > Total energy (eV) = -1540.196178 -1539.691368 > Temperature (K) = 259.386187 298.790434 > Pressure (GPa) = -0.136481 0.020599 3539,3542c3538,3541 < Cell angle : alpha (o) = 96.327916 95.462190 < Cell angle : beta (o) = 94.072199 93.833662 < Cell angle : gamma (o) = 94.676263 95.266170 < Cell volume : (A**3) = 766.217472 759.348421 --- > Cell angle : alpha (o) = 96.327917 95.462190 > Cell angle : beta (o) = 94.072197 93.833661 > Cell angle : gamma (o) = 94.676263 95.266171 > Cell volume : (A**3) = 766.217465 759.348420 3545c3544 < Kinetic energy (eV) = 1.358797 1.351949 --- > Kinetic energy (eV) = 1.358798 1.351949 3548,3549c3547,3548 < Temperature (K) = 300.346147 298.832479 < Pressure (GPa) = -0.237477 0.013582 --- > Temperature (K) = 300.346241 298.832483 > Pressure (GPa) = -0.237476 0.013582 3553,3556c3552,3555 < Cell angle : alpha (o) = 96.115322 95.479842 < Cell angle : beta (o) = 94.283436 93.845818 < Cell angle : gamma (o) = 94.733996 95.251787 < Cell volume : (A**3) = 767.856314 759.578364 --- > Cell angle : alpha (o) = 96.115323 95.479842 > Cell angle : beta (o) = 94.283435 93.845817 > Cell angle : gamma (o) = 94.733996 95.251788 > Cell volume : (A**3) = 767.856308 759.578363 3559c3558 < Kinetic energy (eV) = 1.627922 1.359212 --- > Kinetic energy (eV) = 1.627923 1.359212 3561,3562c3560,3561 < Total energy (eV) = -1539.652440 -1539.696596 < Temperature (K) = 359.833006 300.437756 --- > Total energy (eV) = -1539.652440 -1539.696595 > Temperature (K) = 359.833091 300.437762 3567,3568c3566,3567 < Cell angle : alpha (o) = 95.854997 95.489714 < Cell angle : beta (o) = 94.504968 93.863164 --- > Cell angle : alpha (o) = 95.854998 95.489715 > Cell angle : beta (o) = 94.504966 93.863163 3570c3569 < Cell volume : (A**3) = 769.087975 759.828617 --- > Cell volume : (A**3) = 769.087970 759.828615 3575,3576c3574,3575 < Total energy (eV) = -1539.678607 -1539.696134 < Temperature (K) = 369.794731 302.216140 --- > Total energy (eV) = -1539.678608 -1539.696134 > Temperature (K) = 369.794624 302.216143 3579c3578 < Cell parameter : b (A) = 9.162418 9.169591 --- > Cell parameter : b (A) = 9.162417 9.169591 3581,3582c3580,3581 < Cell angle : alpha (o) = 95.556017 95.491414 < Cell angle : beta (o) = 94.742167 93.885702 --- > Cell angle : alpha (o) = 95.556018 95.491415 > Cell angle : beta (o) = 94.742166 93.885702 3584c3583 < Cell volume : (A**3) = 769.865254 760.085967 --- > Cell volume : (A**3) = 769.865251 760.085965 3589,3590c3588,3589 < Total energy (eV) = -1540.014630 -1539.704097 < Temperature (K) = 292.551187 301.974516 --- > Total energy (eV) = -1540.014631 -1539.704097 > Temperature (K) = 292.551101 301.974517 3595,3598c3594,3597 < Cell angle : alpha (o) = 95.240209 95.485134 < Cell angle : beta (o) = 94.999995 93.913560 < Cell angle : gamma (o) = 95.003693 95.226383 < Cell volume : (A**3) = 770.158226 760.337773 --- > Cell angle : alpha (o) = 95.240209 95.485135 > Cell angle : beta (o) = 94.999995 93.913559 > Cell angle : gamma (o) = 95.003692 95.226383 > Cell volume : (A**3) = 770.158226 760.337772 3603,3604c3602,3603 < Total energy (eV) = -1540.250156 -1539.717415 < Temperature (K) = 232.884021 300.289382 --- > Total energy (eV) = -1540.250157 -1539.717415 > Temperature (K) = 232.884042 300.289383 3606c3605 < Cell parameter : a (A) = 9.324008 9.166312 --- > Cell parameter : a (A) = 9.324009 9.166312 3609,3610c3608,3609 < Cell angle : alpha (o) = 94.933515 95.471680 < Cell angle : beta (o) = 95.281547 93.946925 --- > Cell angle : alpha (o) = 94.933515 95.471681 > Cell angle : beta (o) = 95.281546 93.946925 3612c3611 < Cell volume : (A**3) = 769.978369 760.572910 --- > Cell volume : (A**3) = 769.978371 760.572908 3617,3618c3616,3617 < Total energy (eV) = -1540.247817 -1539.730044 < Temperature (K) = 245.511691 298.985152 --- > Total energy (eV) = -1540.247818 -1539.730044 > Temperature (K) = 245.511716 298.985153 3622,3624c3621,3623 < Cell parameter : c (A) = 9.147168 9.158784 < Cell angle : alpha (o) = 94.649474 95.452104 < Cell angle : beta (o) = 95.578398 93.985770 --- > Cell parameter : c (A) = 9.147169 9.158784 > Cell angle : alpha (o) = 94.649473 95.452104 > Cell angle : beta (o) = 95.578398 93.985769 3626c3625 < Cell volume : (A**3) = 769.460821 760.784527 --- > Cell volume : (A**3) = 769.460823 760.784525 3631,3632c3630,3631 < Total energy (eV) = -1540.055505 -1539.737613 < Temperature (K) = 295.387063 298.901475 --- > Total energy (eV) = -1540.055506 -1539.737613 > Temperature (K) = 295.387033 298.901476 3637,3638c3636,3637 < Cell angle : alpha (o) = 94.382482 95.427229 < Cell angle : beta (o) = 95.869480 94.029577 --- > Cell angle : alpha (o) = 94.382481 95.427229 > Cell angle : beta (o) = 95.869480 94.029576 3640c3639 < Cell volume : (A**3) = 768.825188 760.971519 --- > Cell volume : (A**3) = 768.825190 760.971517 3644,3646c3643,3645 < Potential energy (eV) = -1541.240115 -1541.093289 < Total energy (eV) = -1539.826072 -1539.739623 < Temperature (K) = 312.557556 299.211841 --- > Potential energy (eV) = -1541.240116 -1541.093289 > Total energy (eV) = -1539.826073 -1539.739623 > Temperature (K) = 312.557547 299.211841 3651,3652c3650,3651 < Cell angle : alpha (o) = 94.117743 95.397468 < Cell angle : beta (o) = 96.132269 94.077366 --- > Cell angle : alpha (o) = 94.117742 95.397468 > Cell angle : beta (o) = 96.132269 94.077365 3654c3653 < Cell volume : (A**3) = 768.286474 761.137768 --- > Cell volume : (A**3) = 768.286474 761.137766 3658,3660c3657,3659 < Potential energy (eV) = -1541.015396 -1541.091558 < Total energy (eV) = -1539.662039 -1539.737899 < Temperature (K) = 299.143608 299.210324 --- > Potential energy (eV) = -1541.015397 -1541.091558 > Total energy (eV) = -1539.662040 -1539.737899 > Temperature (K) = 299.143650 299.210326 3665,3666c3664,3665 < Cell angle : alpha (o) = 93.847209 95.363018 < Cell angle : beta (o) = 96.356980 94.128024 --- > Cell angle : alpha (o) = 93.847208 95.363018 > Cell angle : beta (o) = 96.356981 94.128023 3668c3667 < Cell volume : (A**3) = 767.940849 761.288947 --- > Cell volume : (A**3) = 767.940847 761.288946 3672,3675c3671,3674 < Potential energy (eV) = -1540.891685 -1541.087213 < Total energy (eV) = -1539.509711 -1539.732938 < Temperature (K) = 305.468972 299.346382 < Pressure (GPa) = -0.213665 -0.012133 --- > Potential energy (eV) = -1540.891686 -1541.087213 > Total energy (eV) = -1539.509712 -1539.732938 > Temperature (K) = 305.468969 299.346383 > Pressure (GPa) = -0.213664 -0.012133 3679,3680c3678,3679 < Cell angle : alpha (o) = 93.576429 95.324179 < Cell angle : beta (o) = 96.551837 94.180715 --- > Cell angle : alpha (o) = 93.576427 95.324179 > Cell angle : beta (o) = 96.551838 94.180715 3682c3681 < Cell volume : (A**3) = 767.629125 761.426777 --- > Cell volume : (A**3) = 767.629122 761.426776 3685,3689c3684,3688 < Kinetic energy (eV) = 1.418942 1.355650 < Potential energy (eV) = -1540.786952 -1541.080824 < Total energy (eV) = -1539.368010 -1539.725174 < Temperature (K) = 313.640399 299.650510 < Pressure (GPa) = -0.438098 -0.021207 --- > Kinetic energy (eV) = 1.418941 1.355650 > Potential energy (eV) = -1540.786953 -1541.080824 > Total energy (eV) = -1539.368012 -1539.725174 > Temperature (K) = 313.640277 299.650509 > Pressure (GPa) = -0.438097 -0.021207 3693,3694c3692,3693 < Cell angle : alpha (o) = 93.320481 95.281547 < Cell angle : beta (o) = 96.735763 94.235078 --- > Cell angle : alpha (o) = 93.320480 95.281547 > Cell angle : beta (o) = 96.735764 94.235077 3696c3695 < Cell volume : (A**3) = 766.940581 761.544092 --- > Cell volume : (A**3) = 766.940578 761.544091 3699,3703c3698,3702 < Kinetic energy (eV) = 1.296957 1.354427 < Potential energy (eV) = -1540.567637 -1541.070133 < Total energy (eV) = -1539.270680 -1539.715705 < Temperature (K) = 286.676948 299.380227 < Pressure (GPa) = -0.412174 -0.029391 --- > Kinetic energy (eV) = 1.296956 1.354427 > Potential energy (eV) = -1540.567638 -1541.070133 > Total energy (eV) = -1539.270681 -1539.715705 > Temperature (K) = 286.676885 299.380225 > Pressure (GPa) = -0.412173 -0.029391 3707,3708c3706,3707 < Cell angle : alpha (o) = 93.094563 95.235985 < Cell angle : beta (o) = 96.925418 94.291127 --- > Cell angle : alpha (o) = 93.094562 95.235985 > Cell angle : beta (o) = 96.925419 94.291126 3710c3709 < Cell volume : (A**3) = 765.514875 761.626817 --- > Cell volume : (A**3) = 765.514874 761.626816 3713,3714c3712,3713 < Kinetic energy (eV) = 1.300687 1.353331 < Potential energy (eV) = -1540.433278 -1541.057136 --- > Kinetic energy (eV) = 1.300688 1.353331 > Potential energy (eV) = -1540.433279 -1541.057136 3716,3717c3715,3716 < Temperature (K) = 287.501550 299.137805 < Pressure (GPa) = -0.127853 -0.031480 --- > Temperature (K) = 287.501675 299.137805 > Pressure (GPa) = -0.127852 -0.031480 3721,3722c3720,3721 < Cell angle : alpha (o) = 92.905326 95.188420 < Cell angle : beta (o) = 97.126071 94.348983 --- > Cell angle : alpha (o) = 92.905325 95.188420 > Cell angle : beta (o) = 97.126072 94.348982 3724c3723 < Cell volume : (A**3) = 763.403297 761.663072 --- > Cell volume : (A**3) = 763.403300 761.663070 3727,3732c3726,3731 < Kinetic energy (eV) = 1.656429 1.359393 < Potential energy (eV) = -1540.606912 -1541.048131 < Total energy (eV) = -1538.950482 -1539.688739 < Temperature (K) = 366.134147 300.477732 < Pressure (GPa) = 0.275115 -0.025442 < Cell parameter : a (A) = 9.268818 9.194605 --- > Kinetic energy (eV) = 1.656430 1.359393 > Potential energy (eV) = -1540.606913 -1541.048131 > Total energy (eV) = -1538.950483 -1539.688739 > Temperature (K) = 366.134231 300.477734 > Pressure (GPa) = 0.275114 -0.025442 > Cell parameter : a (A) = 9.268819 9.194605 3735,3736c3734,3735 < Cell angle : alpha (o) = 92.751506 95.139682 < Cell angle : beta (o) = 97.331379 94.408631 --- > Cell angle : alpha (o) = 92.751504 95.139682 > Cell angle : beta (o) = 97.331381 94.408630 3738c3737 < Cell volume : (A**3) = 761.089695 761.651604 --- > Cell volume : (A**3) = 761.089702 761.651603 3741c3740 < Kinetic energy (eV) = 1.725902 1.366579 --- > Kinetic energy (eV) = 1.725901 1.366579 3743,3745c3742,3744 < Total energy (eV) = -1539.072270 -1539.676651 < Temperature (K) = 381.490265 302.066213 < Pressure (GPa) = 0.678413 -0.011701 --- > Total energy (eV) = -1539.072271 -1539.676651 > Temperature (K) = 381.490119 302.066212 > Pressure (GPa) = 0.678412 -0.011701 3749,3752c3748,3751 < Cell angle : alpha (o) = 92.632038 95.090512 < Cell angle : beta (o) = 97.525496 94.469746 < Cell angle : gamma (o) = 94.483698 95.132572 < Cell volume : (A**3) = 759.262930 761.604767 --- > Cell angle : alpha (o) = 92.632036 95.090513 > Cell angle : beta (o) = 97.525498 94.469745 > Cell angle : gamma (o) = 94.483699 95.132572 > Cell volume : (A**3) = 759.262941 761.604766 3758,3759c3757,3758 < Temperature (K) = 295.879405 301.947236 < Pressure (GPa) = 0.925039 0.006303 --- > Temperature (K) = 295.879322 301.947233 > Pressure (GPa) = 0.925037 0.006303 3763,3764c3762,3763 < Cell angle : alpha (o) = 92.546326 95.041586 < Cell angle : beta (o) = 97.683348 94.531546 --- > Cell angle : alpha (o) = 92.546324 95.041586 > Cell angle : beta (o) = 97.683350 94.531545 3766c3765 < Cell volume : (A**3) = 758.597139 761.546928 --- > Cell volume : (A**3) = 758.597152 761.546928 3771,3773c3770,3772 < Total energy (eV) = -1539.803806 -1539.675893 < Temperature (K) = 248.645393 300.941541 < Pressure (GPa) = 0.829531 0.021829 --- > Total energy (eV) = -1539.803805 -1539.675893 > Temperature (K) = 248.645462 300.941540 > Pressure (GPa) = 0.829529 0.021829 3775c3774 < Cell parameter : b (A) = 9.131462 9.154794 --- > Cell parameter : b (A) = 9.131461 9.154794 3777,3780c3776,3779 < Cell angle : alpha (o) = 92.487632 94.993398 < Cell angle : beta (o) = 97.779340 94.592825 < Cell angle : gamma (o) = 94.455323 95.107313 < Cell volume : (A**3) = 759.487977 761.508080 --- > Cell angle : alpha (o) = 92.487630 94.993398 > Cell angle : beta (o) = 97.779342 94.592824 > Cell angle : gamma (o) = 94.455324 95.107313 > Cell volume : (A**3) = 759.487988 761.508080 3783c3782 < Kinetic energy (eV) = 1.192377 1.358359 --- > Kinetic energy (eV) = 1.192378 1.358359 3785,3787c3784,3786 < Total energy (eV) = -1539.879887 -1539.679670 < Temperature (K) = 263.560985 300.249309 < Pressure (GPa) = 0.420640 0.029150 --- > Total energy (eV) = -1539.879886 -1539.679670 > Temperature (K) = 263.561076 300.249309 > Pressure (GPa) = 0.420639 0.029150 3791,3794c3790,3793 < Cell angle : alpha (o) = 92.446604 94.946235 < Cell angle : beta (o) = 97.800847 94.652233 < Cell angle : gamma (o) = 94.430480 95.094779 < Cell volume : (A**3) = 761.779870 761.513113 --- > Cell angle : alpha (o) = 92.446602 94.946235 > Cell angle : beta (o) = 97.800849 94.652232 > Cell angle : gamma (o) = 94.430481 95.094779 > Cell volume : (A**3) = 761.779876 761.513113 3797,3798c3796,3797 < Kinetic energy (eV) = 1.336554 1.357963 < Potential energy (eV) = -1541.186082 -1541.040721 --- > Kinetic energy (eV) = 1.336555 1.357963 > Potential energy (eV) = -1541.186081 -1541.040721 3800c3799 < Temperature (K) = 295.429572 300.161677 --- > Temperature (K) = 295.429622 300.161678 3805,3806c3804,3805 < Cell angle : alpha (o) = 92.419372 94.900292 < Cell angle : beta (o) = 97.752194 94.708596 --- > Cell angle : alpha (o) = 92.419370 94.900292 > Cell angle : beta (o) = 97.752196 94.708595 3808c3807 < Cell volume : (A**3) = 764.807699 761.573015 --- > Cell volume : (A**3) = 764.807700 761.573015 3812,3815c3811,3814 < Potential energy (eV) = -1541.253871 -1541.044528 < Total energy (eV) = -1539.848017 -1539.685710 < Temperature (K) = 310.747422 300.350708 < Pressure (GPa) = -0.419124 0.019356 --- > Potential energy (eV) = -1541.253870 -1541.044528 > Total energy (eV) = -1539.848016 -1539.685710 > Temperature (K) = 310.747431 300.350709 > Pressure (GPa) = -0.419123 0.019356 3819,3822c3818,3821 < Cell angle : alpha (o) = 92.408737 94.855800 < Cell angle : beta (o) = 97.647597 94.761078 < Cell angle : gamma (o) = 94.418605 95.070488 < Cell volume : (A**3) = 767.761259 761.683519 --- > Cell angle : alpha (o) = 92.408735 94.855800 > Cell angle : beta (o) = 97.647599 94.761078 > Cell angle : gamma (o) = 94.418606 95.070488 > Cell volume : (A**3) = 767.761254 761.683519 3826,3829c3825,3828 < Potential energy (eV) = -1541.356734 -1541.050005 < Total energy (eV) = -1539.938220 -1539.690140 < Temperature (K) = 313.545822 300.582201 < Pressure (GPa) = -0.616450 0.008146 --- > Potential energy (eV) = -1541.356733 -1541.050005 > Total energy (eV) = -1539.938219 -1539.690140 > Temperature (K) = 313.545772 300.582202 > Pressure (GPa) = -0.616448 0.008146 3831c3830 < Cell parameter : b (A) = 9.267017 9.158980 --- > Cell parameter : b (A) = 9.267016 9.158980 3833,3836c3832,3835 < Cell angle : alpha (o) = 92.421524 94.813093 < Cell angle : beta (o) = 97.498836 94.809109 < Cell angle : gamma (o) = 94.462816 95.059827 < Cell volume : (A**3) = 770.002055 761.829458 --- > Cell angle : alpha (o) = 92.421522 94.813093 > Cell angle : beta (o) = 97.498838 94.809108 > Cell angle : gamma (o) = 94.462817 95.059827 > Cell volume : (A**3) = 770.002048 761.829458 3840c3839 < Potential energy (eV) = -1541.460318 -1541.057079 --- > Potential energy (eV) = -1541.460317 -1541.057079 3842,3843c3841,3842 < Temperature (K) = 301.845650 300.603985 < Pressure (GPa) = -0.637571 -0.002999 --- > Temperature (K) = 301.845595 300.603984 > Pressure (GPa) = -0.637570 -0.002999 3846,3848c3845,3847 < Cell parameter : c (A) = 9.187558 9.158498 < Cell angle : alpha (o) = 92.467528 94.772653 < Cell angle : beta (o) = 97.304383 94.852131 --- > Cell parameter : c (A) = 9.187559 9.158498 > Cell angle : alpha (o) = 92.467526 94.772653 > Cell angle : beta (o) = 97.304384 94.852130 3850c3849 < Cell volume : (A**3) = 771.169809 761.990499 --- > Cell volume : (A**3) = 771.169800 761.990498 3856,3857c3855,3856 < Temperature (K) = 277.152007 300.206494 < Pressure (GPa) = -0.458574 -0.010721 --- > Temperature (K) = 277.152014 300.206493 > Pressure (GPa) = -0.458573 -0.010721 3861,3862c3860,3861 < Cell angle : alpha (o) = 92.557399 94.735106 < Cell angle : beta (o) = 97.049180 94.889369 --- > Cell angle : alpha (o) = 92.557397 94.735106 > Cell angle : beta (o) = 97.049182 94.889369 3864c3863 < Cell volume : (A**3) = 771.224837 762.147013 --- > Cell volume : (A**3) = 771.224829 762.147012 3867,3870c3866,3869 < Kinetic energy (eV) = 1.167872 1.354994 < Potential energy (eV) = -1541.392775 -1541.069744 < Total energy (eV) = -1540.224903 -1539.714750 < Temperature (K) = 258.144448 299.505460 --- > Kinetic energy (eV) = 1.167873 1.354994 > Potential energy (eV) = -1541.392775 -1541.069745 > Total energy (eV) = -1540.224902 -1539.714750 > Temperature (K) = 258.144518 299.505460 3875,3876c3874,3875 < Cell angle : alpha (o) = 92.697973 94.701154 < Cell angle : beta (o) = 96.717391 94.919836 --- > Cell angle : alpha (o) = 92.697971 94.701154 > Cell angle : beta (o) = 96.717393 94.919836 3878c3877 < Cell volume : (A**3) = 770.476469 762.285837 --- > Cell volume : (A**3) = 770.476462 762.285837 3884c3883 < Temperature (K) = 277.061147 299.137520 --- > Temperature (K) = 277.061233 299.137522 3889,3890c3888,3889 < Cell angle : alpha (o) = 92.889108 94.671448 < Cell angle : beta (o) = 96.305620 94.942554 --- > Cell angle : alpha (o) = 92.889106 94.671448 > Cell angle : beta (o) = 96.305620 94.942553 3892c3891 < Cell volume : (A**3) = 769.453725 762.403344 --- > Cell volume : (A**3) = 769.453719 762.403343 3898,3900c3897,3899 < Temperature (K) = 323.564382 299.531502 < Pressure (GPa) = 0.334188 -0.005047 < Cell parameter : a (A) = 9.086027 9.188736 --- > Temperature (K) = 323.564368 299.531504 > Pressure (GPa) = 0.334187 -0.005047 > Cell parameter : a (A) = 9.086026 9.188736 3903,3904c3902,3903 < Cell angle : alpha (o) = 93.124368 94.646495 < Cell angle : beta (o) = 95.826393 94.956809 --- > Cell angle : alpha (o) = 93.124366 94.646495 > Cell angle : beta (o) = 95.826394 94.956809 3906c3905 < Cell volume : (A**3) = 768.666220 762.504358 --- > Cell volume : (A**3) = 768.666214 762.504357 3912c3911 < Temperature (K) = 340.838296 300.187165 --- > Temperature (K) = 340.838177 300.187165 3914,3915c3913,3914 < Cell parameter : a (A) = 9.077250 9.186966 < Cell parameter : b (A) = 9.355794 9.175040 --- > Cell parameter : a (A) = 9.077249 9.186966 > Cell parameter : b (A) = 9.355794 9.175039 3917,3918c3916,3917 < Cell angle : alpha (o) = 93.396098 94.626648 < Cell angle : beta (o) = 95.304389 94.962326 --- > Cell angle : alpha (o) = 93.396097 94.626647 > Cell angle : beta (o) = 95.304390 94.962326 3920c3919 < Cell volume : (A**3) = 768.456184 762.598831 --- > Cell volume : (A**3) = 768.456178 762.598830 3925,3926c3924,3925 < Total energy (eV) = -1539.266201 -1539.706811 < Temperature (K) = 343.783765 300.868362 --- > Total energy (eV) = -1539.266202 -1539.706811 > Temperature (K) = 343.783729 300.868362 3931c3930 < Cell angle : alpha (o) = 93.704434 94.612238 --- > Cell angle : alpha (o) = 93.704433 94.612238 3934c3933 < Cell volume : (A**3) = 768.931998 762.697787 --- > Cell volume : (A**3) = 768.931990 762.697786 3938c3937 < Potential energy (eV) = -1540.848548 -1541.064595 --- > Potential energy (eV) = -1540.848549 -1541.064595 3940,3941c3939,3940 < Temperature (K) = 331.675472 301.342318 < Pressure (GPa) = -0.025176 0.005283 --- > Temperature (K) = 331.675546 301.342318 > Pressure (GPa) = -0.025175 0.005283 3945c3944 < Cell angle : alpha (o) = 94.061664 94.603768 --- > Cell angle : alpha (o) = 94.061663 94.603767 3948c3947 < Cell volume : (A**3) = 769.882089 762.808315 --- > Cell volume : (A**3) = 769.882080 762.808313 3952c3951 < Potential energy (eV) = -1540.832880 -1541.061084 --- > Potential energy (eV) = -1540.832881 -1541.061084 3954,3955c3953,3954 < Temperature (K) = 291.886951 301.199054 < Pressure (GPa) = -0.365347 -0.000338 --- > Temperature (K) = 291.887019 301.199056 > Pressure (GPa) = -0.365345 -0.000338 3959c3958 < Cell angle : alpha (o) = 94.481604 94.601917 --- > Cell angle : alpha (o) = 94.481604 94.601916 3962c3961 < Cell volume : (A**3) = 770.782883 762.929142 --- > Cell volume : (A**3) = 770.782875 762.929140 3967,3969c3966,3968 < Total energy (eV) = -1539.561466 -1539.696384 < Temperature (K) = 273.618167 300.787399 < Pressure (GPa) = -0.562822 -0.008733 --- > Total energy (eV) = -1539.561465 -1539.696384 > Temperature (K) = 273.618206 300.787402 > Pressure (GPa) = -0.562821 -0.008733 3973c3972 < Cell angle : alpha (o) = 94.964385 94.607327 --- > Cell angle : alpha (o) = 94.964386 94.607326 3976c3975 < Cell volume : (A**3) = 771.051192 763.050366 --- > Cell volume : (A**3) = 771.051187 763.050365 3982c3981 < Temperature (K) = 301.898828 300.803744 --- > Temperature (K) = 301.898829 300.803746 3987c3986 < Cell angle : alpha (o) = 95.494168 94.620368 --- > Cell angle : alpha (o) = 95.494169 94.620368 3989,3990c3988,3989 < Cell angle : gamma (o) = 94.928579 95.006144 < Cell volume : (A**3) = 770.338239 763.157541 --- > Cell angle : gamma (o) = 94.928578 95.006145 > Cell volume : (A**3) = 770.338240 763.157539 3996,3997c3995,3996 < Temperature (K) = 337.462124 301.335025 < Pressure (GPa) = -0.436006 -0.023145 --- > Temperature (K) = 337.462060 301.335026 > Pressure (GPa) = -0.436007 -0.023145 4001c4000 < Cell angle : alpha (o) = 96.048733 94.641069 --- > Cell angle : alpha (o) = 96.048735 94.641069 4003,4004c4002,4003 < Cell angle : gamma (o) = 95.002764 95.006095 < Cell volume : (A**3) = 768.623533 763.236758 --- > Cell angle : gamma (o) = 95.002764 95.006096 > Cell volume : (A**3) = 768.623540 763.236757 4010,4012c4009,4011 < Temperature (K) = 325.826037 301.684896 < Pressure (GPa) = -0.216109 -0.025976 < Cell parameter : a (A) = 9.107495 9.177448 --- > Temperature (K) = 325.825986 301.684897 > Pressure (GPa) = -0.216111 -0.025976 > Cell parameter : a (A) = 9.107495 9.177449 4014,4015c4013,4014 < Cell parameter : c (A) = 9.149749 9.157282 < Cell angle : alpha (o) = 96.611094 94.669213 --- > Cell parameter : c (A) = 9.149749 9.157283 > Cell angle : alpha (o) = 96.611096 94.669212 4017,4018c4016,4017 < Cell angle : gamma (o) = 95.091344 95.007313 < Cell volume : (A**3) = 766.149506 763.278369 --- > Cell angle : gamma (o) = 95.091343 95.007313 > Cell volume : (A**3) = 766.149517 763.278368 4024,4025c4023,4024 < Temperature (K) = 287.898230 301.490718 < Pressure (GPa) = 0.023826 -0.025370 --- > Temperature (K) = 287.898235 301.490719 > Pressure (GPa) = 0.023824 -0.025370 4029,4032c4028,4031 < Cell angle : alpha (o) = 97.173030 94.704478 < Cell angle : beta (o) = 91.319199 94.738538 < Cell angle : gamma (o) = 95.170950 95.009618 < Cell volume : (A**3) = 763.304830 763.278741 --- > Cell angle : alpha (o) = 97.173032 94.704478 > Cell angle : beta (o) = 91.319198 94.738538 > Cell angle : gamma (o) = 95.170949 95.009618 > Cell volume : (A**3) = 763.304842 763.278741 4036c4035 < Potential energy (eV) = -1541.036320 -1541.049741 --- > Potential energy (eV) = -1541.036319 -1541.049741 4038,4039c4037,4038 < Temperature (K) = 262.349848 300.947095 < Pressure (GPa) = 0.224565 -0.021990 --- > Temperature (K) = 262.349885 300.947096 > Pressure (GPa) = 0.224563 -0.021990 4043,4046c4042,4045 < Cell angle : alpha (o) = 97.726720 94.746453 < Cell angle : beta (o) = 90.974509 94.686260 < Cell angle : gamma (o) = 95.222705 95.012578 < Cell volume : (A**3) = 760.506556 763.240239 --- > Cell angle : alpha (o) = 97.726723 94.746453 > Cell angle : beta (o) = 90.974508 94.686259 > Cell angle : gamma (o) = 95.222704 95.012578 > Cell volume : (A**3) = 760.506566 763.240238 4049,4054c4048,4053 < Kinetic energy (eV) = 1.167256 1.358855 < Potential energy (eV) = -1541.025899 -1541.049414 < Total energy (eV) = -1539.858643 -1539.690559 < Temperature (K) = 258.008256 300.358892 < Pressure (GPa) = 0.350079 -0.016963 < Cell parameter : a (A) = 9.110246 9.174635 --- > Kinetic energy (eV) = 1.167257 1.358855 > Potential energy (eV) = -1541.025898 -1541.049414 > Total energy (eV) = -1539.858642 -1539.690559 > Temperature (K) = 258.008308 300.358893 > Pressure (GPa) = 0.350078 -0.016963 > Cell parameter : a (A) = 9.110245 9.174635 4057,4060c4056,4059 < Cell angle : alpha (o) = 98.256198 94.794532 < Cell angle : beta (o) = 90.675627 94.631319 < Cell angle : gamma (o) = 95.245151 95.015763 < Cell volume : (A**3) = 758.098379 763.169802 --- > Cell angle : alpha (o) = 98.256201 94.794532 > Cell angle : beta (o) = 90.675626 94.631319 > Cell angle : gamma (o) = 95.245150 95.015764 > Cell volume : (A**3) = 758.098384 763.169802 4064,4066c4063,4065 < Potential energy (eV) = -1540.986688 -1541.048566 < Total energy (eV) = -1539.742544 -1539.691262 < Temperature (K) = 275.003411 300.016250 --- > Potential energy (eV) = -1540.986687 -1541.048566 > Total energy (eV) = -1539.742543 -1539.691261 > Temperature (K) = 275.003458 300.016252 4071,4074c4070,4073 < Cell angle : alpha (o) = 98.739232 94.847839 < Cell angle : beta (o) = 90.403294 94.574184 < Cell angle : gamma (o) = 95.253923 95.018982 < Cell volume : (A**3) = 756.290256 763.076836 --- > Cell angle : alpha (o) = 98.739236 94.847839 > Cell angle : beta (o) = 90.403293 94.574184 > Cell angle : gamma (o) = 95.253922 95.018982 > Cell volume : (A**3) = 756.290254 763.076835 4078,4080c4077,4079 < Potential energy (eV) = -1540.954098 -1541.047307 < Total energy (eV) = -1539.580541 -1539.689785 < Temperature (K) = 303.608457 300.064146 --- > Potential energy (eV) = -1540.954097 -1541.047307 > Total energy (eV) = -1539.580540 -1539.689785 > Temperature (K) = 303.608445 300.064148 4085,4086c4084,4085 < Cell angle : alpha (o) = 99.155946 94.905280 < Cell angle : beta (o) = 90.144676 94.515124 --- > Cell angle : alpha (o) = 99.155950 94.905280 > Cell angle : beta (o) = 90.144675 94.515124 4088c4087 < Cell volume : (A**3) = 755.127006 762.970838 --- > Cell volume : (A**3) = 755.126997 762.970837 4091,4092c4090,4091 < Kinetic energy (eV) = 1.433743 1.358524 < Potential energy (eV) = -1540.927529 -1541.045731 --- > Kinetic energy (eV) = 1.433742 1.358524 > Potential energy (eV) = -1540.927528 -1541.045731 4094,4095c4093,4094 < Temperature (K) = 316.911937 300.285828 < Pressure (GPa) = 0.105691 -0.006036 --- > Temperature (K) = 316.911861 300.285829 > Pressure (GPa) = 0.105692 -0.006036 4099,4100c4098,4099 < Cell angle : alpha (o) = 99.496054 94.965685 < Cell angle : beta (o) = 89.901132 94.454413 --- > Cell angle : alpha (o) = 99.496058 94.965685 > Cell angle : beta (o) = 89.901130 94.454413 4102c4101 < Cell volume : (A**3) = 754.461612 762.858874 --- > Cell volume : (A**3) = 754.461597 762.858873 4106,4110c4105,4109 < Potential energy (eV) = -1540.862777 -1541.043355 < Total energy (eV) = -1539.528998 -1539.685152 < Temperature (K) = 294.816231 300.214794 < Pressure (GPa) = -0.114948 -0.007454 < Cell parameter : a (A) = 9.147800 9.172348 --- > Potential energy (eV) = -1540.862776 -1541.043355 > Total energy (eV) = -1539.528997 -1539.685152 > Temperature (K) = 294.816161 300.214794 > Pressure (GPa) = -0.114947 -0.007454 > Cell parameter : a (A) = 9.147799 9.172348 4113,4116c4112,4115 < Cell angle : alpha (o) = 99.760234 95.027952 < Cell angle : beta (o) = 89.687853 94.392510 < Cell angle : gamma (o) = 95.335514 95.029987 < Cell volume : (A**3) = 753.974137 762.743488 --- > Cell angle : alpha (o) = 99.760239 95.027952 > Cell angle : beta (o) = 89.687851 94.392510 > Cell angle : gamma (o) = 95.335513 95.029988 > Cell volume : (A**3) = 753.974117 762.743487 4121,4123c4120,4122 < Total energy (eV) = -1539.575379 -1539.683744 < Temperature (K) = 261.370441 299.716789 < Pressure (GPa) = -0.235466 -0.010384 --- > Total energy (eV) = -1539.575378 -1539.683744 > Temperature (K) = 261.370426 299.716789 > Pressure (GPa) = -0.235464 -0.010384 4127,4130c4126,4129 < Cell angle : alpha (o) = 99.954593 95.091114 < Cell angle : beta (o) = 89.524164 94.330095 < Cell angle : gamma (o) = 95.356994 95.034180 < Cell volume : (A**3) = 753.304913 762.622481 --- > Cell angle : alpha (o) = 99.954597 95.091114 > Cell angle : beta (o) = 89.524162 94.330095 > Cell angle : gamma (o) = 95.356993 95.034180 > Cell volume : (A**3) = 753.304892 762.622479 4134,4136c4133,4135 < Potential energy (eV) = -1540.666984 -1541.034977 < Total energy (eV) = -1539.503366 -1539.681461 < Temperature (K) = 257.204069 299.178654 --- > Potential energy (eV) = -1540.666983 -1541.034976 > Total energy (eV) = -1539.503365 -1539.681461 > Temperature (K) = 257.204077 299.178654 4141,4144c4140,4143 < Cell angle : alpha (o) = 100.081924 95.154289 < Cell angle : beta (o) = 89.421421 94.267960 < Cell angle : gamma (o) = 95.349493 95.038171 < Cell volume : (A**3) = 752.259702 762.491306 --- > Cell angle : alpha (o) = 100.081929 95.154289 > Cell angle : beta (o) = 89.421418 94.267960 > Cell angle : gamma (o) = 95.349492 95.038171 > Cell volume : (A**3) = 752.259680 762.491305 4148,4150c4147,4149 < Potential energy (eV) = -1540.633564 -1541.029959 < Total energy (eV) = -1539.264198 -1539.676245 < Temperature (K) = 302.682315 299.222449 --- > Potential energy (eV) = -1540.633563 -1541.029959 > Total energy (eV) = -1539.264197 -1539.676245 > Temperature (K) = 302.682311 299.222449 4155,4156c4154,4155 < Cell angle : alpha (o) = 100.137168 95.216575 < Cell angle : beta (o) = 89.380070 94.206862 --- > Cell angle : alpha (o) = 100.137173 95.216575 > Cell angle : beta (o) = 89.380068 94.206861 4158c4157 < Cell volume : (A**3) = 750.941137 762.346929 --- > Cell volume : (A**3) = 750.941116 762.346927 4162,4164c4161,4163 < Potential energy (eV) = -1540.622139 -1541.024924 < Total energy (eV) = -1538.975703 -1539.667597 < Temperature (K) = 363.925088 300.021247 --- > Potential energy (eV) = -1540.622138 -1541.024924 > Total energy (eV) = -1538.975703 -1539.667596 > Temperature (K) = 363.925061 300.021247 4169,4172c4168,4171 < Cell angle : alpha (o) = 100.109916 95.276986 < Cell angle : beta (o) = 89.397225 94.147483 < Cell angle : gamma (o) = 95.247353 95.044119 < Cell volume : (A**3) = 749.752944 762.191448 --- > Cell angle : alpha (o) = 100.109921 95.276987 > Cell angle : beta (o) = 89.397223 94.147483 > Cell angle : gamma (o) = 95.247352 95.044119 > Cell volume : (A**3) = 749.752924 762.191446 4177,4179c4176,4178 < Total energy (eV) = -1538.953631 -1539.658890 < Temperature (K) = 366.244029 300.828842 < Pressure (GPa) = 0.762364 0.003243 --- > Total energy (eV) = -1538.953630 -1539.658890 > Temperature (K) = 366.244042 300.828842 > Pressure (GPa) = 0.762363 0.003243 4183,4184c4182,4183 < Cell angle : alpha (o) = 99.990443 95.334468 < Cell angle : beta (o) = 89.475936 94.090513 --- > Cell angle : alpha (o) = 99.990449 95.334468 > Cell angle : beta (o) = 89.475933 94.090513 4186c4185 < Cell volume : (A**3) = 749.290630 762.034121 --- > Cell volume : (A**3) = 749.290609 762.034118 4190,4192c4189,4191 < Potential energy (eV) = -1540.696557 -1541.015975 < Total energy (eV) = -1539.236434 -1539.653800 < Temperature (K) = 322.743125 301.092870 --- > Potential energy (eV) = -1540.696556 -1541.015975 > Total energy (eV) = -1539.236432 -1539.653800 > Temperature (K) = 322.743153 301.092870 4197,4198c4196,4197 < Cell angle : alpha (o) = 99.774056 95.387957 < Cell angle : beta (o) = 89.627613 94.036743 --- > Cell angle : alpha (o) = 99.774062 95.387957 > Cell angle : beta (o) = 89.627611 94.036743 4200c4199 < Cell volume : (A**3) = 750.088025 761.890192 --- > Cell volume : (A**3) = 750.088003 761.890189 4203,4206c4202,4205 < Kinetic energy (eV) = 1.269553 1.361073 < Potential energy (eV) = -1540.839796 -1541.013878 < Total energy (eV) = -1539.570242 -1539.652805 < Temperature (K) = 280.619831 300.849143 --- > Kinetic energy (eV) = 1.269554 1.361073 > Potential energy (eV) = -1540.839795 -1541.013878 > Total energy (eV) = -1539.570241 -1539.652805 > Temperature (K) = 280.619851 300.849144 4211,4212c4210,4211 < Cell angle : alpha (o) = 99.460255 95.436436 < Cell angle : beta (o) = 89.866728 93.987100 --- > Cell angle : alpha (o) = 99.460260 95.436437 > Cell angle : beta (o) = 89.866726 93.987100 4214c4213 < Cell volume : (A**3) = 752.325817 761.776330 --- > Cell volume : (A**3) = 752.325794 761.776328 4218,4221c4217,4220 < Potential energy (eV) = -1540.904138 -1541.012587 < Total energy (eV) = -1539.750829 -1539.653958 < Temperature (K) = 254.925202 300.308861 < Pressure (GPa) = 0.331924 0.025299 --- > Potential energy (eV) = -1540.904137 -1541.012587 > Total energy (eV) = -1539.750828 -1539.653958 > Temperature (K) = 254.925245 300.308862 > Pressure (GPa) = 0.331925 0.025299 4225,4226c4224,4225 < Cell angle : alpha (o) = 99.049200 95.478939 < Cell angle : beta (o) = 90.204853 93.942603 --- > Cell angle : alpha (o) = 99.049206 95.478940 > Cell angle : beta (o) = 90.204850 93.942603 4228c4227 < Cell volume : (A**3) = 755.732572 761.705227 --- > Cell volume : (A**3) = 755.732547 761.705224 4231c4230 < Kinetic energy (eV) = 1.226101 1.357088 --- > Kinetic energy (eV) = 1.226102 1.357088 4233,4236c4232,4235 < Total energy (eV) = -1539.691571 -1539.654396 < Temperature (K) = 271.015285 299.968238 < Pressure (GPa) = -0.071661 0.024041 < Cell parameter : a (A) = 9.220059 9.172906 --- > Total energy (eV) = -1539.691570 -1539.654396 > Temperature (K) = 271.015345 299.968240 > Pressure (GPa) = -0.071659 0.024041 > Cell parameter : a (A) = 9.220058 9.172906 4239,4240c4238,4239 < Cell angle : alpha (o) = 98.540180 95.514535 < Cell angle : beta (o) = 90.648815 93.904303 --- > Cell angle : alpha (o) = 98.540186 95.514536 > Cell angle : beta (o) = 90.648813 93.904303 4242c4241 < Cell volume : (A**3) = 759.722478 761.682172 --- > Cell volume : (A**3) = 759.722454 761.682169 4248,4249c4247,4248 < Temperature (K) = 334.150084 300.361133 < Pressure (GPa) = -0.413405 0.018891 --- > Temperature (K) = 334.150058 300.361135 > Pressure (GPa) = -0.413404 0.018891 4253,4254c4252,4253 < Cell angle : alpha (o) = 97.932811 95.542332 < Cell angle : beta (o) = 91.202343 93.873246 --- > Cell angle : alpha (o) = 97.932817 95.542332 > Cell angle : beta (o) = 91.202340 93.873246 4256c4255 < Cell volume : (A**3) = 763.615662 761.704396 --- > Cell volume : (A**3) = 763.615641 761.704393 4261,4263c4260,4262 < Total energy (eV) = -1539.312205 -1539.648233 < Temperature (K) = 370.655980 301.159938 < Pressure (GPa) = -0.659303 0.011107 --- > Total energy (eV) = -1539.312205 -1539.648232 > Temperature (K) = 370.655862 301.159938 > Pressure (GPa) = -0.659302 0.011107 4266,4270c4265,4269 < Cell parameter : c (A) = 9.177231 9.159118 < Cell angle : alpha (o) = 97.230677 95.561517 < Cell angle : beta (o) = 91.868110 93.850461 < Cell angle : gamma (o) = 94.169529 95.019872 < Cell volume : (A**3) = 766.810549 761.762421 --- > Cell parameter : c (A) = 9.177230 9.159118 > Cell angle : alpha (o) = 97.230682 95.561518 > Cell angle : beta (o) = 91.868108 93.850460 > Cell angle : gamma (o) = 94.169528 95.019872 > Cell volume : (A**3) = 766.810535 761.762417 4273c4272 < Kinetic energy (eV) = 1.499261 1.364016 --- > Kinetic energy (eV) = 1.499260 1.364016 4276c4275 < Temperature (K) = 331.393874 301.499645 --- > Temperature (K) = 331.393851 301.499645 4281,4282c4280,4281 < Cell angle : alpha (o) = 96.446204 95.571458 < Cell angle : beta (o) = 92.647569 93.836945 --- > Cell angle : alpha (o) = 96.446209 95.571458 > Cell angle : beta (o) = 92.647567 93.836945 4284c4283 < Cell volume : (A**3) = 768.857237 761.842138 --- > Cell volume : (A**3) = 768.857231 761.842134 4290,4291c4289,4290 < Temperature (K) = 293.092422 301.406232 < Pressure (GPa) = -0.815749 -0.007199 --- > Temperature (K) = 293.092489 301.406232 > Pressure (GPa) = -0.815750 -0.007199 4294,4296c4293,4295 < Cell parameter : c (A) = 9.187377 9.159702 < Cell angle : alpha (o) = 95.601080 95.571787 < Cell angle : beta (o) = 93.538545 93.833630 --- > Cell parameter : c (A) = 9.187377 9.159701 > Cell angle : alpha (o) = 95.601085 95.571788 > Cell angle : beta (o) = 93.538543 93.833629 4298c4297 < Cell volume : (A**3) = 769.486905 761.927080 --- > Cell volume : (A**3) = 769.486908 761.927076 4304,4305c4303,4304 < Temperature (K) = 302.553975 301.418844 < Pressure (GPa) = -0.671292 -0.014504 --- > Temperature (K) = 302.554029 301.418845 > Pressure (GPa) = -0.671294 -0.014504 4309,4312c4308,4311 < Cell angle : alpha (o) = 94.719876 95.562425 < Cell angle : beta (o) = 94.533324 93.841319 < Cell angle : gamma (o) = 93.549809 94.977617 < Cell volume : (A**3) = 768.681594 762.001305 --- > Cell angle : alpha (o) = 94.719880 95.562426 > Cell angle : beta (o) = 94.533321 93.841318 > Cell angle : gamma (o) = 93.549808 94.977617 > Cell volume : (A**3) = 768.681604 762.001301 4316c4315 < Potential energy (eV) = -1540.090904 -1540.990339 --- > Potential energy (eV) = -1540.090903 -1540.990339 4318,4319c4317,4318 < Temperature (K) = 340.887963 301.847857 < Pressure (GPa) = -0.437599 -0.019140 --- > Temperature (K) = 340.887980 301.847858 > Pressure (GPa) = -0.437601 -0.019140 4321c4320 < Cell parameter : b (A) = 9.062827 9.180142 --- > Cell parameter : b (A) = 9.062828 9.180142 4323,4324c4322,4323 < Cell angle : alpha (o) = 93.822978 95.543518 < Cell angle : beta (o) = 95.618782 93.860639 --- > Cell angle : alpha (o) = 93.822982 95.543519 > Cell angle : beta (o) = 95.618780 93.860638 4326c4325 < Cell volume : (A**3) = 766.694587 762.052319 --- > Cell volume : (A**3) = 766.694601 762.052316 4330,4333c4329,4332 < Potential energy (eV) = -1539.626478 -1540.975674 < Total energy (eV) = -1537.985489 -1539.607122 < Temperature (K) = 362.721213 302.502409 < Pressure (GPa) = -0.231053 -0.021487 --- > Potential energy (eV) = -1539.626477 -1540.975674 > Total energy (eV) = -1537.985488 -1539.607122 > Temperature (K) = 362.721214 302.502410 > Pressure (GPa) = -0.231055 -0.021487 4335c4334 < Cell parameter : b (A) = 9.031089 9.178539 --- > Cell parameter : b (A) = 9.031090 9.178539 4337,4338c4336,4337 < Cell angle : alpha (o) = 92.923013 95.515341 < Cell angle : beta (o) = 96.776785 93.891995 --- > Cell angle : alpha (o) = 92.923016 95.515342 > Cell angle : beta (o) = 96.776783 93.891995 4340c4339 < Cell volume : (A**3) = 763.933289 762.072544 --- > Cell volume : (A**3) = 763.933304 762.072541 4344,4347c4343,4346 < Potential energy (eV) = -1539.018815 -1540.954857 < Total energy (eV) = -1537.446046 -1539.584132 < Temperature (K) = 347.642031 302.982618 < Pressure (GPa) = -0.125599 -0.022683 --- > Potential energy (eV) = -1539.018813 -1540.954856 > Total energy (eV) = -1537.446044 -1539.584131 > Temperature (K) = 347.642059 302.982619 > Pressure (GPa) = -0.125601 -0.022683 4349c4348 < Cell parameter : b (A) = 8.999005 9.176629 --- > Cell parameter : b (A) = 8.999006 9.176629 4351,4352c4350,4351 < Cell angle : alpha (o) = 92.026512 95.478225 < Cell angle : beta (o) = 97.984884 93.935537 --- > Cell angle : alpha (o) = 92.026514 95.478226 > Cell angle : beta (o) = 97.984882 93.935536 4354c4353 < Cell volume : (A**3) = 760.760387 762.058585 --- > Cell volume : (A**3) = 760.760398 762.058582 4357,4361c4356,4360 < Kinetic energy (eV) = 1.476015 1.371833 < Potential energy (eV) = -1538.225999 -1540.926132 < Total energy (eV) = -1536.749983 -1539.554298 < Temperature (K) = 326.255807 303.227598 < Pressure (GPa) = -0.118857 -0.023796 --- > Kinetic energy (eV) = 1.476016 1.371833 > Potential energy (eV) = -1538.225995 -1540.926132 > Total energy (eV) = -1536.749979 -1539.554298 > Temperature (K) = 326.255876 303.227601 > Pressure (GPa) = -0.118858 -0.023796 4365,4366c4364,4365 < Cell angle : alpha (o) = 91.139673 95.432556 < Cell angle : beta (o) = 99.218320 93.991145 --- > Cell angle : alpha (o) = 91.139674 95.432557 > Cell angle : beta (o) = 99.218319 93.991144 4368c4367 < Cell volume : (A**3) = 757.367654 762.009207 --- > Cell volume : (A**3) = 757.367660 762.009204 4372,4375c4371,4374 < Potential energy (eV) = -1537.276169 -1540.888111 < Total energy (eV) = -1535.815078 -1539.515348 < Temperature (K) = 322.956846 303.433111 < Pressure (GPa) = -0.190372 -0.025643 --- > Potential energy (eV) = -1537.276163 -1540.888111 > Total energy (eV) = -1535.815072 -1539.515348 > Temperature (K) = 322.956937 303.433115 > Pressure (GPa) = -0.190372 -0.025644 4379,4380c4378,4379 < Cell angle : alpha (o) = 90.272401 95.378805 < Cell angle : beta (o) = 100.451934 94.058445 --- > Cell angle : alpha (o) = 90.272401 95.378806 > Cell angle : beta (o) = 100.451934 94.058444 4382c4381 < Cell volume : (A**3) = 753.774312 761.923427 --- > Cell volume : (A**3) = 753.774311 761.923424 4386,4388c4385,4387 < Potential energy (eV) = -1536.251669 -1540.840313 < Total energy (eV) = -1534.755491 -1539.466278 < Temperature (K) = 330.712522 303.714343 --- > Potential energy (eV) = -1536.251661 -1540.840313 > Total energy (eV) = -1534.755483 -1539.466277 > Temperature (K) = 330.712614 303.714347 4393,4394c4392,4393 < Cell angle : alpha (o) = 89.437498 95.317554 < Cell angle : beta (o) = 101.660453 94.136816 --- > Cell angle : alpha (o) = 89.437497 95.317555 > Cell angle : beta (o) = 101.660453 94.136815 4396c4395 < Cell volume : (A**3) = 749.865950 761.799123 --- > Cell volume : (A**3) = 749.865942 761.799120 4400,4403c4399,4402 < Potential energy (eV) = -1535.238817 -1540.783155 < Total energy (eV) = -1533.732404 -1539.407769 < Temperature (K) = 332.974825 304.012919 < Pressure (GPa) = -0.450970 -0.033257 --- > Potential energy (eV) = -1535.238806 -1540.783154 > Total energy (eV) = -1533.732393 -1539.407768 > Temperature (K) = 332.974921 304.012924 > Pressure (GPa) = -0.450969 -0.033257 4407,4408c4406,4407 < Cell angle : alpha (o) = 88.648085 95.249498 < Cell angle : beta (o) = 102.818147 94.225401 --- > Cell angle : alpha (o) = 88.648083 95.249499 > Cell angle : beta (o) = 102.818148 94.225400 4410c4409 < Cell volume : (A**3) = 745.442773 761.632222 --- > Cell volume : (A**3) = 745.442758 761.632218 4413,4418c4412,4417 < Kinetic energy (eV) = 1.468885 1.376331 < Potential energy (eV) = -1534.309501 -1540.717764 < Total energy (eV) = -1532.840615 -1539.341434 < Temperature (K) = 324.679758 304.221675 < Pressure (GPa) = -0.519881 -0.038401 < Cell parameter : a (A) = 9.367492 9.189856 --- > Kinetic energy (eV) = 1.468886 1.376331 > Potential energy (eV) = -1534.309487 -1540.717764 > Total energy (eV) = -1532.840602 -1539.341433 > Temperature (K) = 324.679842 304.221681 > Pressure (GPa) = -0.519880 -0.038401 > Cell parameter : a (A) = 9.367491 9.189856 4421,4424c4420,4423 < Cell angle : alpha (o) = 87.916490 95.175428 < Cell angle : beta (o) = 103.899494 94.323119 < Cell angle : gamma (o) = 93.766633 94.856667 < Cell volume : (A**3) = 740.304703 761.416792 --- > Cell angle : alpha (o) = 87.916488 95.175429 > Cell angle : beta (o) = 103.899496 94.323119 > Cell angle : gamma (o) = 93.766634 94.856668 > Cell volume : (A**3) = 740.304682 761.416789 4428,4431c4427,4430 < Potential energy (eV) = -1533.538002 -1540.645967 < Total energy (eV) = -1532.126478 -1539.269284 < Temperature (K) = 312.000885 304.299467 < Pressure (GPa) = -0.461324 -0.042937 --- > Potential energy (eV) = -1533.537986 -1540.645966 > Total energy (eV) = -1532.126461 -1539.269283 > Temperature (K) = 312.000968 304.299473 > Pressure (GPa) = -0.461323 -0.042937 4433c4432 < Cell parameter : b (A) = 8.847773 9.160344 --- > Cell parameter : b (A) = 8.847772 9.160344 4435,4438c4434,4437 < Cell angle : alpha (o) = 87.254641 95.096220 < Cell angle : beta (o) = 104.881039 94.428698 < Cell angle : gamma (o) = 93.860439 94.846705 < Cell volume : (A**3) = 734.367663 761.146301 --- > Cell angle : alpha (o) = 87.254639 95.096221 > Cell angle : beta (o) = 104.881041 94.428698 > Cell angle : gamma (o) = 93.860440 94.846705 > Cell volume : (A**3) = 734.367638 761.146297 4441,4444c4440,4443 < Kinetic energy (eV) = 1.359035 1.376508 < Potential energy (eV) = -1533.006674 -1540.570330 < Total energy (eV) = -1531.647639 -1539.193822 < Temperature (K) = 300.398732 304.260846 --- > Kinetic energy (eV) = 1.359036 1.376508 > Potential energy (eV) = -1533.006656 -1540.570329 > Total energy (eV) = -1531.647620 -1539.193821 > Temperature (K) = 300.398818 304.260853 4449,4452c4448,4451 < Cell angle : alpha (o) = 86.674325 95.012835 < Cell angle : beta (o) = 105.743305 94.540724 < Cell angle : gamma (o) = 93.913592 94.837466 < Cell volume : (A**3) = 727.754553 760.815689 --- > Cell angle : alpha (o) = 86.674322 95.012835 > Cell angle : beta (o) = 105.743308 94.540724 > Cell angle : gamma (o) = 93.913593 94.837467 > Cell volume : (A**3) = 727.754525 760.815686 4456,4458c4455,4457 < Potential energy (eV) = -1532.779862 -1540.493953 < Total energy (eV) = -1531.468408 -1539.118083 < Temperature (K) = 289.881404 304.119871 --- > Potential energy (eV) = -1532.779841 -1540.493952 > Total energy (eV) = -1531.468387 -1539.118082 > Temperature (K) = 289.881486 304.119879 4461,4466c4460,4465 < Cell parameter : b (A) = 8.810817 9.153659 < Cell parameter : c (A) = 9.138954 9.163354 < Cell angle : alpha (o) = 86.186343 94.926300 < Cell angle : beta (o) = 106.471845 94.657696 < Cell angle : gamma (o) = 93.912906 94.828402 < Cell volume : (A**3) = 720.806904 760.423446 --- > Cell parameter : b (A) = 8.810816 9.153659 > Cell parameter : c (A) = 9.138953 9.163354 > Cell angle : alpha (o) = 86.186340 94.926301 > Cell angle : beta (o) = 106.471850 94.657695 > Cell angle : gamma (o) = 93.912907 94.828402 > Cell volume : (A**3) = 720.806872 760.423442 4470,4472c4469,4471 < Potential energy (eV) = -1532.876802 -1540.420000 < Total energy (eV) = -1531.617043 -1539.045257 < Temperature (K) = 278.454853 303.870696 --- > Potential energy (eV) = -1532.876781 -1540.419999 > Total energy (eV) = -1531.617022 -1539.045256 > Temperature (K) = 278.454920 303.870705 4475c4474 < Cell parameter : b (A) = 8.798080 9.150207 --- > Cell parameter : b (A) = 8.798079 9.150207 4477,4480c4476,4479 < Cell angle : alpha (o) = 85.799082 94.837687 < Cell angle : beta (o) = 107.057440 94.778082 < Cell angle : gamma (o) = 93.852666 94.818929 < Cell volume : (A**3) = 714.015216 759.972881 --- > Cell angle : alpha (o) = 85.799080 94.837687 > Cell angle : beta (o) = 107.057446 94.778081 > Cell angle : gamma (o) = 93.852667 94.818929 > Cell volume : (A**3) = 714.015180 759.972877 4484,4487c4483,4486 < Potential energy (eV) = -1533.266788 -1540.351219 < Total energy (eV) = -1532.064693 -1538.978137 < Temperature (K) = 265.708868 303.503755 < Pressure (GPa) = 0.727253 -0.033904 --- > Potential energy (eV) = -1533.266766 -1540.351218 > Total energy (eV) = -1532.064672 -1538.978135 > Temperature (K) = 265.708916 303.503764 > Pressure (GPa) = 0.727252 -0.033904 4491,4492c4490,4491 < Cell angle : alpha (o) = 85.517535 94.748070 < Cell angle : beta (o) = 107.495888 94.900368 --- > Cell angle : alpha (o) = 85.517532 94.748071 > Cell angle : beta (o) = 107.495894 94.900368 4494c4493 < Cell volume : (A**3) = 707.906202 759.472240 --- > Cell volume : (A**3) = 707.906163 759.472235 4498,4501c4497,4500 < Potential energy (eV) = -1533.880284 -1540.289591 < Total energy (eV) = -1532.734758 -1538.918676 < Temperature (K) = 253.205095 303.024720 < Pressure (GPa) = 0.940345 -0.024863 --- > Potential energy (eV) = -1533.880264 -1540.289590 > Total energy (eV) = -1532.734738 -1538.918674 > Temperature (K) = 253.205123 303.024730 > Pressure (GPa) = 0.940346 -0.024863 4505,4508c4504,4507 < Cell angle : alpha (o) = 85.343420 94.658502 < Cell angle : beta (o) = 107.787667 95.023104 < Cell angle : gamma (o) = 93.566585 94.796675 < Cell volume : (A**3) = 702.928097 758.933724 --- > Cell angle : alpha (o) = 85.343417 94.658502 > Cell angle : beta (o) = 107.787673 95.023104 > Cell angle : gamma (o) = 93.566584 94.796675 > Cell volume : (A**3) = 702.928054 758.933719 4512,4515c4511,4514 < Potential energy (eV) = -1534.623704 -1540.236140 < Total energy (eV) = -1533.523151 -1538.867775 < Temperature (K) = 243.264298 302.460943 < Pressure (GPa) = 1.001601 -0.015305 --- > Potential energy (eV) = -1534.623686 -1540.236138 > Total energy (eV) = -1533.523133 -1538.867773 > Temperature (K) = 243.264308 302.460952 > Pressure (GPa) = 1.001602 -0.015305 4519,4522c4518,4521 < Cell angle : alpha (o) = 85.276346 94.569991 < Cell angle : beta (o) = 107.937548 95.144939 < Cell angle : gamma (o) = 93.360281 94.783124 < Cell volume : (A**3) = 699.360577 758.371713 --- > Cell angle : alpha (o) = 85.276343 94.569991 > Cell angle : beta (o) = 107.937555 95.144939 > Cell angle : gamma (o) = 93.360280 94.783124 > Cell volume : (A**3) = 699.360530 758.371708 4525,4530c4524,4529 < Kinetic energy (eV) = 1.077060 1.365642 < Potential energy (eV) = -1535.393555 -1540.190882 < Total energy (eV) = -1534.316496 -1538.825239 < Temperature (K) = 238.071382 301.859171 < Pressure (GPa) = 0.902039 -0.006777 < Cell parameter : a (A) = 9.299835 9.201509 --- > Kinetic energy (eV) = 1.077060 1.365643 > Potential energy (eV) = -1535.393540 -1540.190880 > Total energy (eV) = -1534.316480 -1538.825237 > Temperature (K) = 238.071362 301.859180 > Pressure (GPa) = 0.902040 -0.006777 > Cell parameter : a (A) = 9.299836 9.201509 4533,4536c4532,4535 < Cell angle : alpha (o) = 85.315416 94.483499 < Cell angle : beta (o) = 107.954147 95.264651 < Cell angle : gamma (o) = 93.129619 94.767671 < Cell volume : (A**3) = 697.264382 757.800617 --- > Cell angle : alpha (o) = 85.315414 94.483500 > Cell angle : beta (o) = 107.954155 95.264651 > Cell angle : gamma (o) = 93.129617 94.767671 > Cell volume : (A**3) = 697.264331 757.800611 4540,4544c4539,4543 < Potential energy (eV) = -1536.091443 -1540.152924 < Total energy (eV) = -1535.007840 -1538.789893 < Temperature (K) = 239.517696 301.281935 < Pressure (GPa) = 0.675731 -0.000465 < Cell parameter : a (A) = 9.282732 9.202261 --- > Potential energy (eV) = -1536.091431 -1540.152922 > Total energy (eV) = -1535.007828 -1538.789891 > Temperature (K) = 239.517618 301.281944 > Pressure (GPa) = 0.675733 -0.000465 > Cell parameter : a (A) = 9.282733 9.202261 4547,4550c4546,4549 < Cell angle : alpha (o) = 85.460397 94.399952 < Cell angle : beta (o) = 107.849260 95.381175 < Cell angle : gamma (o) = 92.889159 94.750277 < Cell volume : (A**3) = 696.479881 757.232832 --- > Cell angle : alpha (o) = 85.460395 94.399953 > Cell angle : beta (o) = 107.849267 95.381175 > Cell angle : gamma (o) = 92.889156 94.750277 > Cell volume : (A**3) = 696.479828 757.232826 4554,4557c4553,4556 < Potential energy (eV) = -1536.641994 -1540.120714 < Total energy (eV) = -1535.513458 -1538.759834 < Temperature (K) = 249.449692 300.806410 < Pressure (GPa) = 0.394505 0.003158 --- > Potential energy (eV) = -1536.641985 -1540.120712 > Total energy (eV) = -1535.513449 -1538.759832 > Temperature (K) = 249.449527 300.806417 > Pressure (GPa) = 0.394506 0.003158 4559c4558 < Cell parameter : b (A) = 8.888863 9.132402 --- > Cell parameter : b (A) = 8.888862 9.132402 4561,4564c4560,4563 < Cell angle : alpha (o) = 85.711615 94.320243 < Cell angle : beta (o) = 107.636681 95.493611 < Cell angle : gamma (o) = 92.652981 94.731036 < Cell volume : (A**3) = 696.678066 756.677284 --- > Cell angle : alpha (o) = 85.711612 94.320243 > Cell angle : beta (o) = 107.636689 95.493611 > Cell angle : gamma (o) = 92.652978 94.731036 > Cell volume : (A**3) = 696.678014 756.677277 4567,4572c4566,4571 < Kinetic energy (eV) = 1.219525 1.359595 < Potential energy (eV) = -1537.012291 -1540.092455 < Total energy (eV) = -1535.792765 -1538.732861 < Temperature (K) = 269.561695 300.522367 < Pressure (GPa) = 0.152194 0.004510 < Cell parameter : a (A) = 9.243163 9.203194 --- > Kinetic energy (eV) = 1.219524 1.359595 > Potential energy (eV) = -1537.012284 -1540.092453 > Total energy (eV) = -1535.792759 -1538.732858 > Temperature (K) = 269.561453 300.522372 > Pressure (GPa) = 0.152195 0.004510 > Cell parameter : a (A) = 9.243164 9.203194 4574,4578c4573,4577 < Cell parameter : c (A) = 8.878957 9.150450 < Cell angle : alpha (o) = 86.068351 94.245225 < Cell angle : beta (o) = 107.330315 95.601217 < Cell angle : gamma (o) = 92.433611 94.710151 < Cell volume : (A**3) = 697.458708 756.138933 --- > Cell parameter : c (A) = 8.878956 9.150450 > Cell angle : alpha (o) = 86.068348 94.245226 > Cell angle : beta (o) = 107.330322 95.601218 > Cell angle : gamma (o) = 92.433607 94.710150 > Cell volume : (A**3) = 697.458659 756.138926 4581,4584c4580,4583 < Kinetic energy (eV) = 1.354184 1.359546 < Potential energy (eV) = -1537.225370 -1540.066626 < Total energy (eV) = -1535.871186 -1538.707080 < Temperature (K) = 299.326447 300.511593 --- > Kinetic energy (eV) = 1.354183 1.359546 > Potential energy (eV) = -1537.225365 -1540.066623 > Total energy (eV) = -1535.871182 -1538.707078 > Temperature (K) = 299.326172 300.511595 4587,4592c4586,4591 < Cell parameter : b (A) = 8.962861 9.129015 < Cell parameter : c (A) = 8.854217 9.147781 < Cell angle : alpha (o) = 86.526535 94.175688 < Cell angle : beta (o) = 106.941858 95.703385 < Cell angle : gamma (o) = 92.240759 94.687904 < Cell volume : (A**3) = 698.479495 755.619479 --- > Cell parameter : b (A) = 8.962860 9.129015 > Cell parameter : c (A) = 8.854216 9.147781 > Cell angle : alpha (o) = 86.526532 94.175688 > Cell angle : beta (o) = 106.941866 95.703386 > Cell angle : gamma (o) = 92.240755 94.687904 > Cell volume : (A**3) = 698.479448 755.619471 4595,4599c4594,4598 < Kinetic energy (eV) = 1.497949 1.360782 < Potential energy (eV) = -1537.355009 -1540.042415 < Total energy (eV) = -1535.857060 -1538.681633 < Temperature (K) = 331.103959 300.784739 < Pressure (GPa) = 0.132395 0.005978 --- > Kinetic energy (eV) = 1.497948 1.360782 > Potential energy (eV) = -1537.355005 -1540.042413 > Total energy (eV) = -1535.857057 -1538.681631 > Temperature (K) = 331.103728 300.784739 > Pressure (GPa) = 0.132393 0.005978 4601,4606c4600,4605 < Cell parameter : b (A) = 8.997501 9.127840 < Cell parameter : c (A) = 8.831658 9.144959 < Cell angle : alpha (o) = 87.077355 94.112310 < Cell angle : beta (o) = 106.479032 95.799597 < Cell angle : gamma (o) = 92.079770 94.664617 < Cell volume : (A**3) = 699.588597 755.119203 --- > Cell parameter : b (A) = 8.997500 9.127840 > Cell parameter : c (A) = 8.831657 9.144959 > Cell angle : alpha (o) = 87.077353 94.112310 > Cell angle : beta (o) = 106.479039 95.799597 > Cell angle : gamma (o) = 92.079766 94.664617 > Cell volume : (A**3) = 699.588554 755.119195 4610,4613c4609,4612 < Potential energy (eV) = -1537.489067 -1540.019819 < Total energy (eV) = -1535.909497 -1538.657101 < Temperature (K) = 349.145320 301.212709 < Pressure (GPa) = 0.425574 0.009680 --- > Potential energy (eV) = -1537.489063 -1540.019817 > Total energy (eV) = -1535.909493 -1538.657099 > Temperature (K) = 349.145240 301.212708 > Pressure (GPa) = 0.425571 0.009680 4616,4620c4615,4619 < Cell parameter : c (A) = 8.813355 9.142024 < Cell angle : alpha (o) = 87.707954 94.055634 < Cell angle : beta (o) = 105.945338 95.889382 < Cell angle : gamma (o) = 91.950055 94.640594 < Cell volume : (A**3) = 700.920127 754.639565 --- > Cell parameter : c (A) = 8.813354 9.142024 > Cell angle : alpha (o) = 87.707953 94.055635 > Cell angle : beta (o) = 105.945345 95.889382 > Cell angle : gamma (o) = 91.950051 94.640594 > Cell volume : (A**3) = 700.920083 754.639557 4624,4627c4623,4626 < Potential energy (eV) = -1537.675904 -1539.999258 < Total energy (eV) = -1536.118450 -1538.634832 < Temperature (K) = 344.256981 301.590290 < Pressure (GPa) = 0.835142 0.016894 --- > Potential energy (eV) = -1537.675900 -1539.999256 > Total energy (eV) = -1536.118445 -1538.634830 > Temperature (K) = 344.257048 301.590290 > Pressure (GPa) = 0.835138 0.016894 4630,4634c4629,4633 < Cell parameter : c (A) = 8.802852 9.139049 < Cell angle : alpha (o) = 88.403545 94.006054 < Cell angle : beta (o) = 105.341325 95.972294 < Cell angle : gamma (o) = 91.844603 94.616068 < Cell volume : (A**3) = 702.900944 754.185718 --- > Cell parameter : c (A) = 8.802851 9.139049 > Cell angle : alpha (o) = 88.403543 94.006055 > Cell angle : beta (o) = 105.341333 95.972294 > Cell angle : gamma (o) = 91.844598 94.616068 > Cell volume : (A**3) = 702.900895 754.185709 4638,4642c4637,4641 < Potential energy (eV) = -1537.911727 -1539.981106 < Total energy (eV) = -1536.430085 -1538.615660 < Temperature (K) = 327.499505 301.815588 < Pressure (GPa) = 1.193169 0.027046 < Cell parameter : a (A) = 9.130850 9.201888 --- > Potential energy (eV) = -1537.911722 -1539.981103 > Total energy (eV) = -1536.430079 -1538.615658 > Temperature (K) = 327.499611 301.815588 > Pressure (GPa) = 1.193166 0.027046 > Cell parameter : a (A) = 9.130851 9.201888 4644,4648c4643,4647 < Cell parameter : c (A) = 8.804345 9.136139 < Cell angle : alpha (o) = 89.149218 93.963821 < Cell angle : beta (o) = 104.666210 96.047893 < Cell angle : gamma (o) = 91.752158 94.591164 < Cell volume : (A**3) = 706.130579 753.767847 --- > Cell parameter : c (A) = 8.804344 9.136139 > Cell angle : alpha (o) = 89.149217 93.963821 > Cell angle : beta (o) = 104.666218 96.047893 > Cell angle : gamma (o) = 91.752153 94.591164 > Cell volume : (A**3) = 706.130521 753.767838 4651,4655c4650,4654 < Kinetic energy (eV) = 1.429872 1.366001 < Potential energy (eV) = -1538.176358 -1539.965548 < Total energy (eV) = -1536.746485 -1538.599547 < Temperature (K) = 316.056402 301.938354 < Pressure (GPa) = 1.317300 0.037980 --- > Kinetic energy (eV) = 1.429873 1.366001 > Potential energy (eV) = -1538.176351 -1539.965545 > Total energy (eV) = -1536.746479 -1538.599545 > Temperature (K) = 316.056468 301.938355 > Pressure (GPa) = 1.317299 0.037979 4658,4662c4657,4661 < Cell parameter : c (A) = 8.821316 9.133425 < Cell angle : alpha (o) = 89.930853 93.929054 < Cell angle : beta (o) = 103.918732 96.115745 < Cell angle : gamma (o) = 91.661905 94.565912 < Cell volume : (A**3) = 711.150856 753.400459 --- > Cell parameter : c (A) = 8.821315 9.133425 > Cell angle : alpha (o) = 89.930852 93.929054 > Cell angle : beta (o) = 103.918740 96.115745 > Cell angle : gamma (o) = 91.661901 94.565912 > Cell volume : (A**3) = 711.150782 753.400450 4666,4669c4665,4668 < Potential energy (eV) = -1538.449474 -1539.952590 < Total energy (eV) = -1537.022440 -1538.586067 < Temperature (K) = 315.429224 302.053660 < Pressure (GPa) = 1.100319 0.046690 --- > Potential energy (eV) = -1538.449468 -1539.952587 > Total energy (eV) = -1537.022433 -1538.586065 > Temperature (K) = 315.429239 302.053661 > Pressure (GPa) = 1.100320 0.046690 4672c4671 < Cell parameter : c (A) = 8.855268 9.131047 --- > Cell parameter : c (A) = 8.855267 9.131047 4674,4676c4673,4675 < Cell angle : beta (o) = 103.097039 96.175414 < Cell angle : gamma (o) = 91.568091 94.540290 < Cell volume : (A**3) = 718.189144 753.099508 --- > Cell angle : beta (o) = 103.097048 96.175415 > Cell angle : gamma (o) = 91.568087 94.540289 > Cell volume : (A**3) = 718.189052 753.099498 4680,4683c4679,4682 < Potential energy (eV) = -1538.696885 -1539.941948 < Total energy (eV) = -1537.246941 -1538.574719 < Temperature (K) = 320.493056 302.209926 < Pressure (GPa) = 0.560851 0.050488 --- > Potential energy (eV) = -1538.696878 -1539.941946 > Total energy (eV) = -1537.246934 -1538.574716 > Temperature (K) = 320.493052 302.209927 > Pressure (GPa) = 0.560856 0.050488 4686c4685 < Cell parameter : c (A) = 8.905048 9.129132 --- > Cell parameter : c (A) = 8.905047 9.129132 4688,4690c4687,4689 < Cell angle : beta (o) = 102.198196 96.226455 < Cell angle : gamma (o) = 91.472668 94.514293 < Cell volume : (A**3) = 726.983732 752.878188 --- > Cell angle : beta (o) = 102.198205 96.226455 > Cell angle : gamma (o) = 91.472664 94.514293 > Cell volume : (A**3) = 726.983624 752.878177 4694,4697c4693,4696 < Potential energy (eV) = -1538.867066 -1539.932915 < Total energy (eV) = -1537.396738 -1538.564820 < Temperature (K) = 324.998602 302.401428 < Pressure (GPa) = -0.170531 0.047966 --- > Potential energy (eV) = -1538.867060 -1539.932913 > Total energy (eV) = -1537.396733 -1538.564817 > Temperature (K) = 324.998576 302.401429 > Pressure (GPa) = -0.170525 0.047966 4702,4704c4701,4703 < Cell angle : beta (o) = 101.218406 96.268404 < Cell angle : gamma (o) = 91.385907 94.488004 < Cell volume : (A**3) = 736.762402 752.742761 --- > Cell angle : beta (o) = 101.218416 96.268405 > Cell angle : gamma (o) = 91.385904 94.488004 > Cell volume : (A**3) = 736.762285 752.742749 4708,4712c4707,4711 < Potential energy (eV) = -1538.905998 -1539.924358 < Total energy (eV) = -1537.425207 -1538.555323 < Temperature (K) = 327.311492 302.609012 < Pressure (GPa) = -0.907371 0.039391 < Cell parameter : a (A) = 9.125963 9.198488 --- > Potential energy (eV) = -1538.905994 -1539.924355 > Total energy (eV) = -1537.425202 -1538.555321 > Temperature (K) = 327.311467 302.609012 > Pressure (GPa) = -0.907365 0.039392 > Cell parameter : a (A) = 9.125962 9.198488 4714,4718c4713,4717 < Cell parameter : c (A) = 9.035282 9.126998 < Cell angle : alpha (o) = 93.183398 93.863425 < Cell angle : beta (o) = 100.154646 96.300789 < Cell angle : gamma (o) = 91.325177 94.461647 < Cell volume : (A**3) = 746.385005 752.689780 --- > Cell parameter : c (A) = 9.035281 9.126998 > Cell angle : alpha (o) = 93.183399 93.863426 > Cell angle : beta (o) = 100.154657 96.300790 > Cell angle : gamma (o) = 91.325174 94.461647 > Cell volume : (A**3) = 746.384889 752.689767 4722,4726c4721,4725 < Potential energy (eV) = -1538.771851 -1539.914833 < Total energy (eV) = -1537.282876 -1538.544807 < Temperature (K) = 329.120407 302.828114 < Pressure (GPa) = -1.472239 0.026473 < Cell parameter : a (A) = 9.124606 9.197877 --- > Potential energy (eV) = -1538.771847 -1539.914831 > Total energy (eV) = -1537.282872 -1538.544804 > Temperature (K) = 329.120377 302.828115 > Pressure (GPa) = -1.472234 0.026473 > Cell parameter : a (A) = 9.124605 9.197877 4728c4727 < Cell parameter : c (A) = 9.103866 9.126807 --- > Cell parameter : c (A) = 9.103865 9.126807 4730,4732c4729,4731 < Cell angle : beta (o) = 99.007255 96.323157 < Cell angle : gamma (o) = 91.311964 94.435617 < Cell volume : (A**3) = 754.611322 752.705660 --- > Cell angle : beta (o) = 99.007268 96.323158 > Cell angle : gamma (o) = 91.311961 94.435616 > Cell volume : (A**3) = 754.611217 752.705647 4736,4739c4735,4738 < Potential energy (eV) = -1538.436544 -1539.902716 < Total energy (eV) = -1536.936023 -1538.531620 < Temperature (K) = 331.672360 303.064542 < Pressure (GPa) = -1.747374 0.011733 --- > Potential energy (eV) = -1538.436542 -1539.902713 > Total energy (eV) = -1536.936022 -1538.531618 > Temperature (K) = 331.672328 303.064542 > Pressure (GPa) = -1.747372 0.011733 4742,4746c4741,4745 < Cell parameter : c (A) = 9.167013 9.127137 < Cell angle : alpha (o) = 94.784391 93.871997 < Cell angle : beta (o) = 97.782233 96.335116 < Cell angle : gamma (o) = 91.367720 94.410470 < Cell volume : (A**3) = 760.415838 752.768858 --- > Cell parameter : c (A) = 9.167012 9.127136 > Cell angle : alpha (o) = 94.784390 93.871998 > Cell angle : beta (o) = 97.782246 96.335117 > Cell angle : gamma (o) = 91.367716 94.410469 > Cell volume : (A**3) = 760.415754 752.768844 4750,4752c4749,4751 < Potential energy (eV) = -1537.877944 -1539.886254 < Total energy (eV) = -1536.364738 -1538.514003 < Temperature (K) = 334.476277 303.319922 --- > Potential energy (eV) = -1537.877944 -1539.886252 > Total energy (eV) = -1536.364739 -1538.514001 > Temperature (K) = 334.476251 303.319922 4756,4760c4755,4759 < Cell parameter : c (A) = 9.220723 9.127897 < Cell angle : alpha (o) = 95.574376 93.885838 < Cell angle : beta (o) = 96.492377 96.336395 < Cell angle : gamma (o) = 91.509588 94.386886 < Cell volume : (A**3) = 763.246251 752.854040 --- > Cell parameter : c (A) = 9.220722 9.127897 > Cell angle : alpha (o) = 95.574375 93.885838 > Cell angle : beta (o) = 96.492390 96.336396 > Cell angle : gamma (o) = 91.509584 94.386885 > Cell volume : (A**3) = 763.246193 752.854026 4764,4767c4763,4766 < Potential energy (eV) = -1537.078290 -1539.863609 < Total energy (eV) = -1535.555959 -1538.490148 < Temperature (K) = 336.493257 303.587449 < Pressure (GPa) = -1.376966 -0.013308 --- > Potential energy (eV) = -1537.078292 -1539.863607 > Total energy (eV) = -1535.555962 -1538.490146 > Temperature (K) = 336.493230 303.587449 > Pressure (GPa) = -1.376968 -0.013308 4771,4774c4770,4773 < Cell angle : alpha (o) = 96.362101 93.905808 < Cell angle : beta (o) = 95.157210 96.326885 < Cell angle : gamma (o) = 91.746977 94.365596 < Cell volume : (A**3) = 763.135406 752.936954 --- > Cell angle : alpha (o) = 96.362098 93.905808 > Cell angle : beta (o) = 95.157224 96.326887 > Cell angle : gamma (o) = 91.746973 94.365595 > Cell volume : (A**3) = 763.135374 752.936940 4778,4781c4777,4780 < Potential energy (eV) = -1536.037465 -1539.833000 < Total energy (eV) = -1534.511820 -1538.458321 < Temperature (K) = 337.225797 303.856556 < Pressure (GPa) = -0.890605 -0.020370 --- > Potential energy (eV) = -1536.037470 -1539.832998 > Total energy (eV) = -1534.511825 -1538.458319 > Temperature (K) = 337.225772 303.856555 > Pressure (GPa) = -0.890609 -0.020370 4785,4788c4784,4787 < Cell angle : alpha (o) = 97.151549 93.931774 < Cell angle : beta (o) = 93.802073 96.306687 < Cell angle : gamma (o) = 92.079506 94.347307 < Cell volume : (A**3) = 760.632782 752.998521 --- > Cell angle : alpha (o) = 97.151545 93.931774 > Cell angle : beta (o) = 93.802087 96.306688 > Cell angle : gamma (o) = 92.079502 94.347307 > Cell volume : (A**3) = 760.632773 752.998507 4792,4795c4791,4794 < Potential energy (eV) = -1534.791680 -1539.792990 < Total energy (eV) = -1533.269131 -1538.417137 < Temperature (K) = 336.541654 304.115961 < Pressure (GPa) = -0.377929 -0.023316 --- > Potential energy (eV) = -1534.791687 -1539.792988 > Total energy (eV) = -1533.269138 -1538.417135 > Temperature (K) = 336.541628 304.115961 > Pressure (GPa) = -0.377933 -0.023316 4799,4802c4798,4801 < Cell angle : alpha (o) = 97.945537 93.963629 < Cell angle : beta (o) = 92.456676 96.276131 < Cell angle : gamma (o) = 92.496485 94.332618 < Cell volume : (A**3) = 756.593503 753.027053 --- > Cell angle : alpha (o) = 97.945532 93.963629 > Cell angle : beta (o) = 92.456690 96.276133 > Cell angle : gamma (o) = 92.496481 94.332618 > Cell volume : (A**3) = 756.593510 753.027038 4806,4809c4805,4808 < Potential energy (eV) = -1533.421678 -1539.742822 < Total energy (eV) = -1531.909647 -1538.365897 < Temperature (K) = 334.216779 304.352976 < Pressure (GPa) = 0.035515 -0.022997 --- > Potential energy (eV) = -1533.421687 -1539.742820 > Total energy (eV) = -1531.909656 -1538.365895 > Temperature (K) = 334.216750 304.352975 > Pressure (GPa) = 0.035512 -0.022997 4813,4816c4812,4815 < Cell angle : alpha (o) = 98.744671 94.001275 < Cell angle : beta (o) = 91.153319 96.235794 < Cell angle : gamma (o) = 92.977817 94.321950 < Cell volume : (A**3) = 751.912148 753.018274 --- > Cell angle : alpha (o) = 98.744664 94.001275 > Cell angle : beta (o) = 91.153333 96.235796 > Cell angle : gamma (o) = 92.977812 94.321950 > Cell volume : (A**3) = 751.912166 753.018260 4820,4823c4819,4822 < Potential energy (eV) = -1532.044561 -1539.682679 < Total energy (eV) = -1530.551414 -1538.304847 < Temperature (K) = 330.042512 304.553675 < Pressure (GPa) = 0.272137 -0.020832 --- > Potential energy (eV) = -1532.044571 -1539.682677 > Total energy (eV) = -1530.551424 -1538.304845 > Temperature (K) = 330.042480 304.553674 > Pressure (GPa) = 0.272135 -0.020832 4827,4830c4826,4829 < Cell angle : alpha (o) = 99.546598 94.044598 < Cell angle : beta (o) = 89.924922 96.186490 < Cell angle : gamma (o) = 93.496037 94.315498 < Cell volume : (A**3) = 747.295494 752.973565 --- > Cell angle : alpha (o) = 99.546589 94.044598 > Cell angle : beta (o) = 89.924935 96.186492 > Cell angle : gamma (o) = 93.496033 94.315497 > Cell volume : (A**3) = 747.295517 752.973551 4834,4836c4833,4835 < Potential energy (eV) = -1530.795004 -1539.613783 < Total energy (eV) = -1529.328661 -1538.235264 < Temperature (K) = 324.117898 304.705336 --- > Potential energy (eV) = -1530.795015 -1539.613781 > Total energy (eV) = -1529.328672 -1538.235262 > Temperature (K) = 324.117866 304.705335 4841,4844c4840,4843 < Cell angle : alpha (o) = 100.345657 94.093443 < Cell angle : beta (o) = 88.802979 96.129254 < Cell angle : gamma (o) = 94.019149 94.313201 < Cell volume : (A**3) = 743.138204 752.897322 --- > Cell angle : alpha (o) = 100.345647 94.093443 > Cell angle : beta (o) = 88.802991 96.129256 > Cell angle : gamma (o) = 94.019146 94.313200 > Cell volume : (A**3) = 743.138230 752.897308 4847,4851c4846,4850 < Kinetic energy (eV) = 1.433269 1.378940 < Potential energy (eV) = -1529.803533 -1539.538319 < Total energy (eV) = -1528.370265 -1538.159379 < Temperature (K) = 316.807135 304.798427 < Pressure (GPa) = 0.231217 -0.016469 --- > Kinetic energy (eV) = 1.433268 1.378940 > Potential energy (eV) = -1529.803545 -1539.538317 > Total energy (eV) = -1528.370276 -1538.159377 > Temperature (K) = 316.807102 304.798425 > Pressure (GPa) = 0.231218 -0.016469 4853c4852 < Cell parameter : b (A) = 9.089336 9.129055 --- > Cell parameter : b (A) = 9.089336 9.129054 4855,4858c4854,4857 < Cell angle : alpha (o) = 101.132968 94.147593 < Cell angle : beta (o) = 87.815409 96.065301 < Cell angle : gamma (o) = 94.513931 94.314745 < Cell volume : (A**3) = 739.518656 752.794409 --- > Cell angle : alpha (o) = 101.132956 94.147593 > Cell angle : beta (o) = 87.815420 96.065303 > Cell angle : gamma (o) = 94.513929 94.314744 > Cell volume : (A**3) = 739.518684 752.794396 4862,4865c4861,4864 < Potential energy (eV) = -1529.174970 -1539.459210 < Total energy (eV) = -1527.779392 -1538.080143 < Temperature (K) = 308.476111 304.826501 < Pressure (GPa) = 0.088208 -0.015741 --- > Potential energy (eV) = -1529.174982 -1539.459208 > Total energy (eV) = -1527.779404 -1538.080141 > Temperature (K) = 308.476082 304.826499 > Pressure (GPa) = 0.088210 -0.015741 4869,4872c4868,4871 < Cell angle : alpha (o) = 101.896871 94.206748 < Cell angle : beta (o) = 86.984266 95.995980 < Cell angle : gamma (o) = 94.949432 94.319590 < Cell volume : (A**3) = 736.291264 752.668431 --- > Cell angle : alpha (o) = 101.896859 94.206748 > Cell angle : beta (o) = 86.984276 95.995982 > Cell angle : gamma (o) = 94.949432 94.319589 > Cell volume : (A**3) = 736.291297 752.668418 4876,4879c4875,4878 < Potential energy (eV) = -1528.968741 -1539.379736 < Total energy (eV) = -1527.614520 -1538.000858 < Temperature (K) = 299.334551 304.784895 < Pressure (GPa) = -0.021430 -0.015850 --- > Potential energy (eV) = -1528.968752 -1539.379735 > Total energy (eV) = -1527.614531 -1538.000856 > Temperature (K) = 299.334524 304.784893 > Pressure (GPa) = -0.021429 -0.015850 4883,4886c4882,4885 < Cell angle : alpha (o) = 102.623518 94.270511 < Cell angle : beta (o) = 86.323437 95.922703 < Cell angle : gamma (o) = 95.300210 94.327019 < Cell volume : (A**3) = 733.227990 752.521155 --- > Cell angle : alpha (o) = 102.623504 94.270511 > Cell angle : beta (o) = 86.323445 95.922705 > Cell angle : gamma (o) = 95.300211 94.327018 > Cell volume : (A**3) = 733.228029 752.521142 4890,4892c4889,4891 < Potential energy (eV) = -1529.185670 -1539.303089 < Total energy (eV) = -1527.876211 -1537.924732 < Temperature (K) = 289.440519 304.669524 --- > Potential energy (eV) = -1529.185681 -1539.303088 > Total energy (eV) = -1527.876222 -1537.924731 > Temperature (K) = 289.440497 304.669522 4895,4900c4894,4899 < Cell parameter : b (A) = 9.179035 9.129386 < Cell parameter : c (A) = 9.297718 9.142217 < Cell angle : alpha (o) = 103.297323 94.338382 < Cell angle : beta (o) = 85.836662 95.846869 < Cell angle : gamma (o) = 95.548701 94.336204 < Cell volume : (A**3) = 730.156990 752.353003 --- > Cell parameter : b (A) = 9.179034 9.129386 > Cell parameter : c (A) = 9.297718 9.142216 > Cell angle : alpha (o) = 103.297309 94.338382 > Cell angle : beta (o) = 85.836669 95.846870 > Cell angle : gamma (o) = 95.548704 94.336204 > Cell volume : (A**3) = 730.157037 752.352991 4904,4907c4903,4906 < Potential energy (eV) = -1529.768092 -1539.231933 < Total energy (eV) = -1528.506789 -1537.854449 < Temperature (K) = 278.796225 304.476439 < Pressure (GPa) = 0.063214 -0.015547 --- > Potential energy (eV) = -1529.768104 -1539.231931 > Total energy (eV) = -1528.506801 -1537.854448 > Temperature (K) = 278.796214 304.476437 > Pressure (GPa) = 0.063213 -0.015547 4909,4914c4908,4913 < Cell parameter : b (A) = 9.220831 9.130068 < Cell parameter : c (A) = 9.268030 9.143155 < Cell angle : alpha (o) = 103.901141 94.409746 < Cell angle : beta (o) = 85.516371 95.769775 < Cell angle : gamma (o) = 95.686169 94.346279 < Cell volume : (A**3) = 727.056796 752.164225 --- > Cell parameter : b (A) = 9.220830 9.130068 > Cell parameter : c (A) = 9.268031 9.143155 > Cell angle : alpha (o) = 103.901126 94.409746 > Cell angle : beta (o) = 85.516377 95.769777 > Cell angle : gamma (o) = 95.686174 94.346278 > Cell volume : (A**3) = 727.056850 752.164214 4918,4928c4917,4927 < Potential energy (eV) = -1530.618258 -1539.168128 < Total energy (eV) = -1529.407631 -1537.791880 < Temperature (K) = 267.594930 304.203243 < Pressure (GPa) = 0.251110 -0.013635 < Cell parameter : a (A) = 8.799609 9.172284 < Cell parameter : b (A) = 9.264496 9.131064 < Cell parameter : c (A) = 9.232185 9.143815 < Cell angle : alpha (o) = 104.416357 94.483869 < Cell angle : beta (o) = 85.343966 95.692547 < Cell angle : gamma (o) = 95.712116 94.356396 < Cell volume : (A**3) = 724.082515 751.956213 --- > Potential energy (eV) = -1530.618270 -1539.168126 > Total energy (eV) = -1529.407643 -1537.791879 > Temperature (K) = 267.594932 304.203241 > Pressure (GPa) = 0.251109 -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) = 104.416342 94.483869 > Cell angle : beta (o) = 85.343971 95.692549 > Cell angle : gamma (o) = 95.712123 94.356395 > Cell volume : (A**3) = 724.082576 751.956202 4932,4935c4931,4934 < Potential energy (eV) = -1531.632806 -1539.112721 < Total energy (eV) = -1530.472049 -1537.738058 < Temperature (K) = 256.571545 303.853010 < Pressure (GPa) = 0.460194 -0.010199 --- > Potential energy (eV) = -1531.632819 -1539.112720 > Total energy (eV) = -1530.472062 -1537.738057 > Temperature (K) = 256.571557 303.853008 > Pressure (GPa) = 0.460193 -0.010199 4937c4936 < Cell parameter : b (A) = 9.307840 9.132364 --- > Cell parameter : b (A) = 9.307839 9.132364 4939,4942c4938,4941 < Cell angle : alpha (o) = 104.823505 94.559896 < Cell angle : beta (o) = 85.292168 95.616074 < Cell angle : gamma (o) = 95.632634 94.365780 < Cell volume : (A**3) = 721.519465 751.732413 --- > Cell angle : alpha (o) = 104.823490 94.559895 > Cell angle : beta (o) = 85.292172 95.616076 > Cell angle : gamma (o) = 95.632643 94.365780 > Cell volume : (A**3) = 721.519530 751.732403 4946,4948c4945,4947 < Potential energy (eV) = -1532.736260 -1539.066177 < Total energy (eV) = -1531.619322 -1537.693396 < Temperature (K) = 246.885807 303.437191 --- > Potential energy (eV) = -1532.736272 -1539.066176 > Total energy (eV) = -1531.619335 -1537.693395 > Temperature (K) = 246.885824 303.437189 4950,4956c4949,4955 < Cell parameter : a (A) = 8.769523 9.166489 < Cell parameter : b (A) = 9.348704 9.133943 < Cell parameter : c (A) = 9.149735 9.144210 < Cell angle : alpha (o) = 105.104128 94.636861 < Cell angle : beta (o) = 85.329762 95.540991 < Cell angle : gamma (o) = 95.458634 94.373757 < Cell volume : (A**3) = 719.677927 751.498439 --- > 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) = 105.104114 94.636860 > Cell angle : beta (o) = 85.329766 95.540993 > Cell angle : gamma (o) = 95.458645 94.373757 > Cell volume : (A**3) = 719.677994 751.498429 4960,4962c4959,4961 < Potential energy (eV) = -1533.885946 -1539.028639 < Total energy (eV) = -1532.803977 -1537.657965 < Temperature (K) = 239.156446 302.971388 --- > Potential energy (eV) = -1533.885958 -1539.028638 > Total energy (eV) = -1532.803989 -1537.657964 > Temperature (K) = 239.156472 302.971387 4965,4970c4964,4969 < Cell parameter : b (A) = 9.384818 9.135761 < Cell parameter : c (A) = 9.106862 9.143940 < Cell angle : alpha (o) = 105.244062 94.713725 < Cell angle : beta (o) = 85.428108 95.467709 < Cell angle : gamma (o) = 95.204744 94.379779 < Cell volume : (A**3) = 718.762490 751.261222 --- > Cell parameter : b (A) = 9.384817 9.135761 > Cell parameter : c (A) = 9.106863 9.143940 > Cell angle : alpha (o) = 105.244049 94.713724 > Cell angle : beta (o) = 85.428111 95.467711 > Cell angle : gamma (o) = 95.204757 94.379778 > Cell volume : (A**3) = 718.762558 751.261212 4974,4977c4973,4976 < Potential energy (eV) = -1535.042608 -1538.999963 < Total energy (eV) = -1533.988980 -1537.631570 < Temperature (K) = 232.892072 302.467221 < Pressure (GPa) = 0.438177 0.001810 --- > Potential energy (eV) = -1535.042619 -1538.999962 > Total energy (eV) = -1533.988991 -1537.631569 > Temperature (K) = 232.892114 302.467219 > Pressure (GPa) = 0.438178 0.001810 4979,4984c4978,4983 < Cell parameter : b (A) = 9.413786 9.137761 < Cell parameter : c (A) = 9.064295 9.143367 < Cell angle : alpha (o) = 105.237367 94.789434 < Cell angle : beta (o) = 85.567532 95.396485 < Cell angle : gamma (o) = 94.888946 94.383442 < Cell volume : (A**3) = 718.765978 751.027443 --- > Cell parameter : b (A) = 9.413785 9.137761 > Cell parameter : c (A) = 9.064296 9.143367 > Cell angle : alpha (o) = 105.237354 94.789434 > Cell angle : beta (o) = 85.567536 95.396487 > Cell angle : gamma (o) = 94.888960 94.383442 > Cell volume : (A**3) = 718.766048 751.027434 4988,4991c4987,4990 < Potential energy (eV) = -1536.141259 -1538.979544 < Total energy (eV) = -1535.110747 -1537.613564 < Temperature (K) = 227.782507 301.933758 < Pressure (GPa) = 0.152529 0.002885 --- > Potential energy (eV) = -1536.141268 -1538.979543 > Total energy (eV) = -1535.110756 -1537.613563 > Temperature (K) = 227.782535 301.933757 > Pressure (GPa) = 0.152531 0.002885 4994,4998c4993,4997 < Cell parameter : c (A) = 9.022008 9.142500 < Cell angle : alpha (o) = 105.089354 94.863005 < Cell angle : beta (o) = 85.741221 95.327519 < Cell angle : gamma (o) = 94.532213 94.384504 < Cell volume : (A**3) = 719.436875 750.801796 --- > Cell parameter : c (A) = 9.022009 9.142500 > Cell angle : alpha (o) = 105.089342 94.863004 > Cell angle : beta (o) = 85.741225 95.327521 > Cell angle : gamma (o) = 94.532228 94.384504 > Cell volume : (A**3) = 719.436947 750.801788 5002,5006c5001,5005 < Potential energy (eV) = -1537.095563 -1538.966182 < Total energy (eV) = -1536.074626 -1537.602649 < Temperature (K) = 225.666012 301.392852 < Pressure (GPa) = -0.155860 0.001756 < Cell parameter : a (A) = 8.824975 9.155846 --- > Potential energy (eV) = -1537.095571 -1538.966181 > Total energy (eV) = -1536.074635 -1537.602648 > Temperature (K) = 225.665999 301.392851 > Pressure (GPa) = -0.155859 0.001756 > Cell parameter : a (A) = 8.824974 9.155847 5008,5012c5007,5011 < Cell parameter : c (A) = 8.979457 9.141344 < Cell angle : alpha (o) = 104.817193 94.933602 < Cell angle : beta (o) = 85.955165 95.261048 < Cell angle : gamma (o) = 94.157093 94.382892 < Cell volume : (A**3) = 720.343415 750.585779 --- > Cell parameter : c (A) = 8.979457 9.141343 > Cell angle : alpha (o) = 104.817183 94.933601 > Cell angle : beta (o) = 85.955169 95.261050 > Cell angle : gamma (o) = 94.157107 94.382892 > Cell volume : (A**3) = 720.343493 750.585772 5016,5019c5015,5018 < Potential energy (eV) = -1537.831509 -1538.958191 < Total energy (eV) = -1536.785126 -1537.596892 < Temperature (K) = 231.290615 300.899175 < Pressure (GPa) = -0.371470 -0.000874 --- > Potential energy (eV) = -1537.831516 -1538.958191 > Total energy (eV) = -1536.785134 -1537.596891 > Temperature (K) = 231.290540 300.899173 > Pressure (GPa) = -0.371471 -0.000874 5022,5026c5021,5025 < Cell parameter : c (A) = 8.936232 9.139899 < Cell angle : alpha (o) = 104.447238 95.000600 < Cell angle : beta (o) = 86.224424 95.197410 < Cell angle : gamma (o) = 93.784608 94.378678 < Cell volume : (A**3) = 721.018390 750.377558 --- > Cell parameter : c (A) = 8.936233 9.139899 > Cell angle : alpha (o) = 104.447228 95.000599 > Cell angle : beta (o) = 86.224427 95.197412 > Cell angle : gamma (o) = 93.784622 94.378678 > Cell volume : (A**3) = 721.018475 750.377551 5030,5040c5029,5039 < Potential energy (eV) = -1538.322146 -1538.953743 < Total energy (eV) = -1537.187058 -1537.594026 < Temperature (K) = 250.897840 300.549515 < Pressure (GPa) = -0.403205 -0.003688 < Cell parameter : a (A) = 8.896868 9.151963 < Cell parameter : b (A) = 9.421309 9.146030 < Cell parameter : c (A) = 8.892783 9.138171 < Cell angle : alpha (o) = 104.009385 95.063598 < Cell angle : beta (o) = 86.567292 95.137060 < Cell angle : gamma (o) = 93.429855 94.372043 < Cell volume : (A**3) = 721.134616 750.173062 --- > Potential energy (eV) = -1538.322152 -1538.953743 > Total energy (eV) = -1537.187065 -1537.594025 > Temperature (K) = 250.897727 300.549512 > Pressure (GPa) = -0.403207 -0.003688 > Cell parameter : a (A) = 8.896867 9.151963 > Cell parameter : b (A) = 9.421310 9.146030 > Cell parameter : c (A) = 8.892784 9.138171 > Cell angle : alpha (o) = 104.009376 95.063597 > Cell angle : beta (o) = 86.567294 95.137062 > Cell angle : gamma (o) = 93.429869 94.372043 > Cell volume : (A**3) = 721.134708 750.173056 5044,5047c5043,5046 < Potential energy (eV) = -1538.589305 -1538.951213 < Total energy (eV) = -1537.299376 -1537.591980 < Temperature (K) = 285.123652 300.442391 < Pressure (GPa) = -0.218461 -0.005182 --- > Potential energy (eV) = -1538.589311 -1538.951212 > Total energy (eV) = -1537.299382 -1537.591979 > Temperature (K) = 285.123556 300.442388 > Pressure (GPa) = -0.218465 -0.005182 5050,5054c5049,5053 < Cell parameter : c (A) = 8.851003 9.136177 < Cell angle : alpha (o) = 103.530289 95.122395 < Cell angle : beta (o) = 86.999459 95.080549 < Cell angle : gamma (o) = 93.097806 94.363194 < Cell volume : (A**3) = 720.646374 749.968015 --- > Cell parameter : c (A) = 8.851004 9.136177 > Cell angle : alpha (o) = 103.530280 95.122394 > Cell angle : beta (o) = 86.999462 95.080551 > Cell angle : gamma (o) = 93.097819 94.363195 > Cell volume : (A**3) = 720.646469 749.968010 5058,5068c5057,5067 < Potential energy (eV) = -1538.678889 -1538.949335 < Total energy (eV) = -1537.233896 -1537.589510 < Temperature (K) = 319.398504 300.573123 < Pressure (GPa) = 0.133329 -0.004232 < Cell parameter : a (A) = 8.970719 9.149213 < Cell parameter : b (A) = 9.360234 9.149223 < Cell parameter : c (A) = 8.814468 9.133958 < Cell angle : alpha (o) = 103.028532 95.176920 < Cell angle : beta (o) = 87.530265 95.028478 < Cell angle : gamma (o) = 92.781884 94.352289 < Cell volume : (A**3) = 719.837934 749.760222 --- > Potential energy (eV) = -1538.678894 -1538.949334 > Total energy (eV) = -1537.233902 -1537.589510 > Temperature (K) = 319.398512 300.573120 > Pressure (GPa) = 0.133326 -0.004232 > Cell parameter : a (A) = 8.970718 9.149213 > Cell parameter : b (A) = 9.360234 9.149222 > Cell parameter : c (A) = 8.814469 9.133958 > Cell angle : alpha (o) = 103.028524 95.176919 > Cell angle : beta (o) = 87.530267 95.028480 > Cell angle : gamma (o) = 92.781895 94.352289 > Cell volume : (A**3) = 719.838028 749.760217 5072,5082c5071,5081 < Potential energy (eV) = -1538.663255 -1538.947375 < Total energy (eV) = -1537.147892 -1537.586486 < Temperature (K) = 334.953032 300.808602 < Pressure (GPa) = 0.534025 -0.000549 < Cell parameter : a (A) = 9.005398 9.148228 < Cell parameter : b (A) = 9.320633 9.150397 < Cell parameter : c (A) = 8.788034 9.131589 < Cell angle : alpha (o) = 102.514276 95.227176 < Cell angle : beta (o) = 88.162126 94.981448 < Cell angle : gamma (o) = 92.467907 94.339382 < Cell volume : (A**3) = 719.244342 749.551209 --- > Potential energy (eV) = -1538.663260 -1538.947374 > Total energy (eV) = -1537.147897 -1537.586485 > Temperature (K) = 334.953135 300.808599 > Pressure (GPa) = 0.534022 -0.000549 > Cell parameter : a (A) = 9.005397 9.148228 > Cell parameter : b (A) = 9.320633 9.150396 > Cell parameter : c (A) = 8.788035 9.131589 > Cell angle : alpha (o) = 102.514268 95.227175 > Cell angle : beta (o) = 88.162126 94.981450 > Cell angle : gamma (o) = 92.467917 94.339383 > Cell volume : (A**3) = 719.244429 749.551205 5086,5096c5085,5095 < Potential energy (eV) = -1538.628954 -1538.945209 < Total energy (eV) = -1537.124327 -1537.583342 < Temperature (K) = 332.580001 301.024734 < Pressure (GPa) = 0.865564 0.005343 < Cell parameter : a (A) = 9.038808 9.147484 < Cell parameter : b (A) = 9.278828 9.151270 < Cell parameter : c (A) = 8.776661 9.129174 < Cell angle : alpha (o) = 101.992702 95.273200 < Cell angle : beta (o) = 88.892064 94.940023 < Cell angle : gamma (o) = 92.142729 94.324439 < Cell volume : (A**3) = 719.474856 749.346608 --- > Potential energy (eV) = -1538.628959 -1538.945208 > Total energy (eV) = -1537.124332 -1537.583341 > Temperature (K) = 332.580104 301.024732 > Pressure (GPa) = 0.865563 0.005343 > Cell parameter : a (A) = 9.038807 9.147484 > Cell parameter : b (A) = 9.278829 9.151270 > Cell parameter : c (A) = 8.776662 9.129174 > Cell angle : alpha (o) = 101.992694 95.273198 > Cell angle : beta (o) = 88.892064 94.940025 > Cell angle : gamma (o) = 92.142738 94.324439 > Cell volume : (A**3) = 719.474932 749.346604 5100,5102c5099,5101 < Potential energy (eV) = -1538.629027 -1538.943073 < Total energy (eV) = -1537.151065 -1537.580421 < Temperature (K) = 326.686114 301.198121 --- > Potential energy (eV) = -1538.629032 -1538.943072 > Total energy (eV) = -1537.151070 -1537.580420 > Temperature (K) = 326.686147 301.198120 5105,5110c5104,5109 < Cell parameter : b (A) = 9.237358 9.151852 < Cell parameter : c (A) = 8.784082 9.126843 < Cell angle : alpha (o) = 101.467383 95.315052 < Cell angle : beta (o) = 89.712681 94.904704 < Cell angle : gamma (o) = 91.801897 94.307395 < Cell volume : (A**3) = 721.040150 749.155348 --- > Cell parameter : b (A) = 9.237359 9.151852 > Cell parameter : c (A) = 8.784083 9.126843 > Cell angle : alpha (o) = 101.467375 95.315051 > Cell angle : beta (o) = 89.712681 94.904706 > Cell angle : gamma (o) = 91.801905 94.307395 > Cell volume : (A**3) = 721.040213 749.155345 5114,5124c5113,5123 < Potential energy (eV) = -1538.688868 -1538.941367 < Total energy (eV) = -1537.209330 -1537.577930 < Temperature (K) = 327.034373 301.371519 < Pressure (GPa) = 1.052153 0.019344 < Cell parameter : a (A) = 9.104762 9.146688 < Cell parameter : b (A) = 9.198116 9.152162 < Cell parameter : c (A) = 8.812018 9.124730 < Cell angle : alpha (o) = 100.939877 95.352803 < Cell angle : beta (o) = 90.610841 94.875886 < Cell angle : gamma (o) = 91.451804 94.288230 < Cell volume : (A**3) = 724.243161 748.988152 --- > Potential energy (eV) = -1538.688872 -1538.941366 > Total energy (eV) = -1537.209334 -1537.577930 > Temperature (K) = 327.034378 301.371518 > Pressure (GPa) = 1.052155 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) = 100.939869 95.352801 > Cell angle : beta (o) = 90.610840 94.875888 > Cell angle : gamma (o) = 91.451810 94.288230 > Cell volume : (A**3) = 724.243212 748.988149 5128,5131c5127,5130 < Potential energy (eV) = -1538.806358 -1538.940466 < Total energy (eV) = -1537.311169 -1537.576152 < Temperature (K) = 330.493897 301.565668 < Pressure (GPa) = 0.826323 0.024596 --- > Potential energy (eV) = -1538.806362 -1538.940466 > Total energy (eV) = -1537.311173 -1537.576151 > Temperature (K) = 330.493937 301.565667 > Pressure (GPa) = 0.826326 0.024596 5133c5132 < Cell parameter : b (A) = 9.161938 9.152228 --- > Cell parameter : b (A) = 9.161939 9.152228 5135,5138c5134,5137 < Cell angle : alpha (o) = 100.405674 95.386489 < Cell angle : beta (o) = 91.565214 94.853815 < Cell angle : gamma (o) = 91.107722 94.267026 < Cell volume : (A**3) = 729.104360 748.855594 --- > Cell angle : alpha (o) = 100.405666 95.386487 > Cell angle : beta (o) = 91.565214 94.853816 > Cell angle : gamma (o) = 91.107726 94.267027 > Cell volume : (A**3) = 729.104403 748.855591 5141,5152c5140,5151 < Kinetic energy (eV) = 1.484457 1.365110 < Potential energy (eV) = -1538.929617 -1538.940395 < Total energy (eV) = -1537.445160 -1537.575284 < Temperature (K) = 328.121809 301.741537 < Pressure (GPa) = 0.391864 0.026822 < Cell parameter : a (A) = 9.171880 9.146800 < Cell parameter : b (A) = 9.128384 9.152070 < Cell parameter : c (A) = 8.924754 9.121651 < Cell angle : alpha (o) = 99.850345 95.416051 < Cell angle : beta (o) = 92.545920 94.838530 < Cell angle : gamma (o) = 90.790923 94.244006 < Cell volume : (A**3) = 735.303916 748.765847 --- > Kinetic energy (eV) = 1.484458 1.365110 > Potential energy (eV) = -1538.929620 -1538.940394 > Total energy (eV) = -1537.445163 -1537.575284 > Temperature (K) = 328.121880 301.741536 > Pressure (GPa) = 0.391867 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) = 99.850337 95.416049 > Cell angle : beta (o) = 92.545920 94.838532 > Cell angle : gamma (o) = 90.790927 94.244006 > Cell volume : (A**3) = 735.303957 748.765845 5156,5160c5155,5159 < Potential energy (eV) = -1538.984106 -1538.940682 < Total energy (eV) = -1537.535468 -1537.575022 < Temperature (K) = 320.204375 301.863003 < Pressure (GPa) = -0.167465 0.025297 < Cell parameter : a (A) = 9.203252 9.147171 --- > Potential energy (eV) = -1538.984109 -1538.940682 > Total energy (eV) = -1537.535471 -1537.575022 > Temperature (K) = 320.204429 301.863002 > Pressure (GPa) = -0.167463 0.025297 > Cell parameter : a (A) = 9.203251 9.147171 5163,5166c5162,5165 < Cell angle : alpha (o) = 99.249996 95.441274 < Cell angle : beta (o) = 93.518291 94.829845 < Cell angle : gamma (o) = 90.526112 94.219546 < Cell volume : (A**3) = 742.182005 748.722533 --- > Cell angle : alpha (o) = 99.249989 95.441272 > Cell angle : beta (o) = 93.518292 94.829847 > Cell angle : gamma (o) = 90.526114 94.219546 > Cell volume : (A**3) = 742.182047 748.722531 5169,5172c5168,5171 < Kinetic energy (eV) = 1.425524 1.366051 < Potential energy (eV) = -1538.924816 -1538.940578 < Total energy (eV) = -1537.499292 -1537.574527 < Temperature (K) = 315.095380 301.949489 --- > Kinetic energy (eV) = 1.425525 1.366051 > Potential energy (eV) = -1538.924818 -1538.940578 > Total energy (eV) = -1537.499293 -1537.574527 > Temperature (K) = 315.095399 301.949489 5174c5173 < Cell parameter : a (A) = 9.229550 9.147710 --- > Cell parameter : a (A) = 9.229549 9.147710 5177,5180c5176,5179 < Cell angle : alpha (o) = 98.576929 95.461768 < Cell angle : beta (o) = 94.449397 94.827358 < Cell angle : gamma (o) = 90.338984 94.194183 < Cell volume : (A**3) = 748.843000 748.723320 --- > Cell angle : alpha (o) = 98.576922 95.461767 > Cell angle : beta (o) = 94.449399 94.827360 > Cell angle : gamma (o) = 90.338985 94.194183 > Cell volume : (A**3) = 748.843047 748.723318 5186,5187c5185,5186 < Temperature (K) = 317.134971 302.048096 < Pressure (GPa) = -1.128174 0.012608 --- > Temperature (K) = 317.134968 302.048096 > Pressure (GPa) = -1.128176 0.012608 5189c5188 < Cell parameter : b (A) = 9.027175 9.150315 --- > Cell parameter : b (A) = 9.027176 9.150315 5191,5194c5190,5193 < Cell angle : alpha (o) = 97.807505 95.477000 < Cell angle : beta (o) = 95.313855 94.830517 < Cell angle : gamma (o) = 90.253651 94.168595 < Cell volume : (A**3) = 754.357386 748.759905 --- > Cell angle : alpha (o) = 97.807498 95.476999 > Cell angle : beta (o) = 95.313859 94.830519 > Cell angle : gamma (o) = 90.253650 94.168595 > Cell volume : (A**3) = 754.357439 748.759904 5198,5201c5197,5200 < Potential energy (eV) = -1538.488428 -1538.936451 < Total energy (eV) = -1537.029062 -1537.569355 < Temperature (K) = 322.575628 302.180532 < Pressure (GPa) = -1.309362 0.004019 --- > Potential energy (eV) = -1538.488427 -1538.936451 > Total energy (eV) = -1537.029061 -1537.569354 > Temperature (K) = 322.575656 302.180531 > Pressure (GPa) = -1.309365 0.004019 5205,5208c5204,5207 < Cell angle : alpha (o) = 96.928389 95.486364 < Cell angle : beta (o) = 96.096641 94.838686 < Cell angle : gamma (o) = 90.289979 94.143571 < Cell volume : (A**3) = 757.996398 748.819495 --- > Cell angle : alpha (o) = 96.928383 95.486363 > Cell angle : beta (o) = 96.096646 94.838688 > Cell angle : gamma (o) = 90.289978 94.143572 > Cell volume : (A**3) = 757.996452 748.819494 5212,5215c5211,5214 < Potential energy (eV) = -1538.135760 -1538.931318 < Total energy (eV) = -1536.663951 -1537.563551 < Temperature (K) = 325.325853 302.328899 < Pressure (GPa) = -1.241170 -0.003970 --- > Potential energy (eV) = -1538.135758 -1538.931318 > Total energy (eV) = -1536.663949 -1537.563550 > Temperature (K) = 325.325900 302.328899 > Pressure (GPa) = -1.241174 -0.003970 5217,5222c5216,5221 < Cell parameter : b (A) = 8.946994 9.147973 < Cell parameter : c (A) = 9.289516 9.122668 < Cell angle : alpha (o) = 95.939552 95.489269 < Cell angle : beta (o) = 96.792996 94.851213 < Cell angle : gamma (o) = 90.461053 94.119966 < Cell volume : (A**3) = 759.411889 748.887395 --- > Cell parameter : b (A) = 8.946995 9.147973 > Cell parameter : c (A) = 9.289516 9.122669 > Cell angle : alpha (o) = 95.939547 95.489268 > Cell angle : beta (o) = 96.793003 94.851215 > Cell angle : gamma (o) = 90.461050 94.119966 > Cell volume : (A**3) = 759.411940 748.887395 5226,5229c5225,5228 < Potential energy (eV) = -1537.683262 -1538.923369 < Total energy (eV) = -1536.217201 -1537.554975 < Temperature (K) = 324.055621 302.467286 < Pressure (GPa) = -0.965114 -0.010096 --- > Potential energy (eV) = -1537.683259 -1538.923369 > Total energy (eV) = -1536.217197 -1537.554975 > Temperature (K) = 324.055666 302.467286 > Pressure (GPa) = -0.965117 -0.010096 5233,5236c5232,5235 < Cell angle : alpha (o) = 94.854435 95.485226 < Cell angle : beta (o) = 97.406702 94.867490 < Cell angle : gamma (o) = 90.771008 94.098635 < Cell volume : (A**3) = 758.699424 748.949892 --- > Cell angle : alpha (o) = 94.854430 95.485224 > Cell angle : beta (o) = 97.406711 94.867492 > Cell angle : gamma (o) = 90.771005 94.098635 > Cell volume : (A**3) = 758.699465 748.949892 5240,5243c5239,5242 < Potential energy (eV) = -1537.128166 -1538.912007 < Total energy (eV) = -1535.673216 -1537.543065 < Temperature (K) = 321.599705 302.588377 < Pressure (GPa) = -0.570377 -0.013673 --- > Potential energy (eV) = -1537.128162 -1538.912006 > Total energy (eV) = -1535.673211 -1537.543065 > Temperature (K) = 321.599735 302.588378 > Pressure (GPa) = -0.570379 -0.013673 5245c5244 < Cell parameter : b (A) = 8.864274 9.144638 --- > Cell parameter : b (A) = 8.864275 9.144638 5247,5250c5246,5249 < Cell angle : alpha (o) = 93.698152 95.473915 < Cell angle : beta (o) = 97.947753 94.886986 < Cell angle : gamma (o) = 91.213754 94.080376 < Cell volume : (A**3) = 756.331421 748.996611 --- > Cell angle : alpha (o) = 93.698147 95.473914 > Cell angle : beta (o) = 97.947764 94.886988 > Cell angle : gamma (o) = 91.213751 94.080376 > Cell volume : (A**3) = 756.331448 748.996610 5254,5256c5253,5255 < Potential energy (eV) = -1536.494804 -1538.896804 < Total energy (eV) = -1535.049121 -1537.527380 < Temperature (K) = 319.551129 302.695061 --- > Potential energy (eV) = -1536.494799 -1538.896804 > Total energy (eV) = -1535.049116 -1537.527380 > Temperature (K) = 319.551157 302.695062 5258c5257 < Cell parameter : a (A) = 9.206850 9.151135 --- > Cell parameter : a (A) = 9.206851 9.151135 5261,5264c5260,5263 < Cell angle : alpha (o) = 92.504426 95.455239 < Cell angle : beta (o) = 98.429812 94.909268 < Cell angle : gamma (o) = 91.773176 94.065865 < Cell volume : (A**3) = 752.990032 749.021726 --- > Cell angle : alpha (o) = 92.504421 95.455237 > Cell angle : beta (o) = 98.429824 94.909270 > Cell angle : gamma (o) = 91.773172 94.065866 > Cell volume : (A**3) = 752.990041 749.021726 5268,5272c5267,5271 < Potential energy (eV) = -1535.833571 -1538.877659 < Total energy (eV) = -1534.400547 -1537.507838 < Temperature (K) = 316.753016 302.782923 < Pressure (GPa) = 0.131221 -0.013878 < Cell parameter : a (A) = 9.190593 9.151382 --- > Potential energy (eV) = -1535.833564 -1538.877659 > Total energy (eV) = -1534.400540 -1537.507837 > Temperature (K) = 316.753046 302.782924 > Pressure (GPa) = 0.131222 -0.013878 > Cell parameter : a (A) = 9.190594 9.151382 5275,5278c5274,5277 < Cell angle : alpha (o) = 91.311887 95.429343 < Cell angle : beta (o) = 98.867569 94.934007 < Cell angle : gamma (o) = 92.424969 94.055610 < Cell volume : (A**3) = 749.358847 749.023833 --- > Cell angle : alpha (o) = 91.311883 95.429342 > Cell angle : beta (o) = 98.867582 94.934009 > Cell angle : gamma (o) = 92.424964 94.055610 > Cell volume : (A**3) = 749.358838 749.023833 5282,5287c5281,5286 < Potential energy (eV) = -1535.210751 -1538.854883 < Total energy (eV) = -1533.800271 -1537.484809 < Temperature (K) = 311.770004 302.838744 < Pressure (GPa) = 0.273494 -0.012156 < Cell parameter : a (A) = 9.179272 9.151555 < Cell parameter : b (A) = 8.780094 9.138272 --- > Potential energy (eV) = -1535.210744 -1538.854883 > Total energy (eV) = -1533.800264 -1537.484809 > Temperature (K) = 311.770034 302.838745 > Pressure (GPa) = 0.273496 -0.012156 > Cell parameter : a (A) = 9.179273 9.151555 > Cell parameter : b (A) = 8.780093 9.138272 5289,5292c5288,5291 < Cell angle : alpha (o) = 90.160389 95.396617 < Cell angle : beta (o) = 99.274265 94.960965 < Cell angle : gamma (o) = 93.139421 94.049919 < Cell volume : (A**3) = 745.944257 749.004706 --- > Cell angle : alpha (o) = 90.160385 95.396615 > Cell angle : beta (o) = 99.274279 94.960967 > Cell angle : gamma (o) = 93.139416 94.049919 > Cell volume : (A**3) = 745.944232 749.004705 5295,5306c5294,5305 < Kinetic energy (eV) = 1.377916 1.370123 < Potential energy (eV) = -1534.699300 -1538.829232 < Total energy (eV) = -1533.321383 -1537.459109 < Temperature (K) = 304.572188 302.849444 < Pressure (GPa) = 0.255291 -0.010553 < Cell parameter : a (A) = 9.174257 9.151695 < Cell parameter : b (A) = 8.768155 9.135987 < Cell parameter : c (A) = 9.390822 9.132010 < Cell angle : alpha (o) = 89.087699 95.357673 < Cell angle : beta (o) = 99.659679 94.989969 < Cell angle : gamma (o) = 93.884230 94.048896 < Cell volume : (A**3) = 742.981027 748.967522 --- > Kinetic energy (eV) = 1.377917 1.370123 > Potential energy (eV) = -1534.699291 -1538.829231 > Total energy (eV) = -1533.321375 -1537.459108 > Temperature (K) = 304.572218 302.849445 > 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) = 89.087694 95.357671 > Cell angle : beta (o) = 99.659695 94.989972 > Cell angle : gamma (o) = 93.884224 94.048897 > Cell volume : (A**3) = 742.980988 748.967522 5310,5320c5309,5319 < Potential energy (eV) = -1534.370655 -1538.801878 < Total energy (eV) = -1533.031790 -1537.431948 < Temperature (K) = 295.940281 302.807056 < Pressure (GPa) = 0.128684 -0.009735 < Cell parameter : a (A) = 9.175465 9.151841 < Cell parameter : b (A) = 8.762775 9.133697 < Cell parameter : c (A) = 9.384324 9.133558 < Cell angle : alpha (o) = 88.126653 95.313311 < Cell angle : beta (o) = 100.028773 95.020882 < Cell angle : gamma (o) = 94.626886 94.052442 < Cell volume : (A**3) = 740.439705 748.915205 --- > Potential energy (eV) = -1534.370645 -1538.801878 > Total energy (eV) = -1533.031781 -1537.431947 > Temperature (K) = 295.940302 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) = 88.126648 95.313309 > Cell angle : beta (o) = 100.028789 95.020885 > Cell angle : gamma (o) = 94.626879 94.052443 > Cell volume : (A**3) = 740.439657 748.915204 5324,5329c5323,5328 < Potential energy (eV) = -1534.283799 -1538.774329 < Total energy (eV) = -1532.987983 -1537.404850 < Temperature (K) = 286.424772 302.707164 < Pressure (GPa) = -0.024971 -0.009858 < Cell parameter : a (A) = 9.181682 9.152023 < Cell parameter : b (A) = 8.761647 9.131429 --- > Potential energy (eV) = -1534.283788 -1538.774328 > Total energy (eV) = -1532.987972 -1537.404850 > Temperature (K) = 286.424782 302.707166 > Pressure (GPa) = -0.024969 -0.009858 > Cell parameter : a (A) = 9.181683 9.152023 > Cell parameter : b (A) = 8.761646 9.131429 5331,5334c5330,5333 < Cell angle : alpha (o) = 87.302820 95.264466 < Cell angle : beta (o) = 100.381089 95.053567 < Cell angle : gamma (o) = 95.336686 94.060273 < Cell volume : (A**3) = 738.117267 748.849363 --- > Cell angle : alpha (o) = 87.302815 95.264465 > Cell angle : beta (o) = 100.381105 95.053569 > Cell angle : gamma (o) = 95.336678 94.060273 > Cell volume : (A**3) = 738.117213 748.849362 5338,5341c5337,5340 < Potential energy (eV) = -1534.471612 -1538.748252 < Total energy (eV) = -1533.222183 -1537.379501 < Temperature (K) = 276.171479 302.546342 < Pressure (GPa) = -0.124998 -0.010587 --- > Potential energy (eV) = -1534.471601 -1538.748251 > Total energy (eV) = -1533.222172 -1537.379500 > Temperature (K) = 276.171480 302.546344 > Pressure (GPa) = -0.124997 -0.010588 5343,5348c5342,5347 < Cell parameter : b (A) = 8.762461 9.129192 < Cell parameter : c (A) = 9.356411 9.136360 < Cell angle : alpha (o) = 86.632829 95.212153 < Cell angle : beta (o) = 100.710949 95.087854 < Cell angle : gamma (o) = 95.986517 94.071947 < Cell volume : (A**3) = 735.770234 748.770096 --- > Cell parameter : b (A) = 8.762460 9.129192 > Cell parameter : c (A) = 9.356410 9.136360 > Cell angle : alpha (o) = 86.632824 95.212152 > Cell angle : beta (o) = 100.710965 95.087856 > Cell angle : gamma (o) = 95.986508 94.071947 > Cell volume : (A**3) = 735.770177 748.770095 5352,5355c5351,5354 < Potential energy (eV) = -1534.928993 -1538.725244 < Total energy (eV) = -1533.728695 -1537.357508 < Temperature (K) = 265.311540 302.322036 < Pressure (GPa) = -0.117361 -0.011267 --- > Potential energy (eV) = -1534.928982 -1538.725244 > Total energy (eV) = -1533.728684 -1537.357507 > Temperature (K) = 265.311533 302.322038 > Pressure (GPa) = -0.117362 -0.011267 5357,5362c5356,5361 < Cell parameter : b (A) = 8.763600 9.126990 < Cell parameter : c (A) = 9.334303 9.137552 < Cell angle : alpha (o) = 86.123586 95.157403 < Cell angle : beta (o) = 101.008363 95.123519 < Cell angle : gamma (o) = 96.554322 94.086901 < Cell volume : (A**3) = 733.243268 748.676561 --- > Cell parameter : b (A) = 8.763599 9.126990 > Cell parameter : c (A) = 9.334302 9.137552 > Cell angle : alpha (o) = 86.123580 95.157401 > Cell angle : beta (o) = 101.008378 95.123522 > Cell angle : gamma (o) = 96.554313 94.086901 > Cell volume : (A**3) = 733.243207 748.676559 5366,5369c5365,5368 < Potential energy (eV) = -1535.608672 -1538.706582 < Total energy (eV) = -1534.458062 -1537.340146 < Temperature (K) = 254.328605 302.034650 < Pressure (GPa) = 0.009528 -0.011184 --- > Potential energy (eV) = -1535.608661 -1538.706581 > Total energy (eV) = -1534.458052 -1537.340145 > Temperature (K) = 254.328592 302.034652 > Pressure (GPa) = 0.009527 -0.011184 5371c5370 < Cell parameter : b (A) = 8.764582 9.124820 --- > Cell parameter : b (A) = 8.764581 9.124820 5373,5376c5372,5375 < Cell angle : alpha (o) = 85.772527 95.101206 < Cell angle : beta (o) = 101.260508 95.160268 < Cell angle : gamma (o) = 97.024064 94.104489 < Cell volume : (A**3) = 730.552484 748.568033 --- > Cell angle : alpha (o) = 85.772522 95.101204 > Cell angle : beta (o) = 101.260522 95.160271 > Cell angle : gamma (o) = 97.024054 94.104489 > Cell volume : (A**3) = 730.552420 748.568031 5380,5382c5379,5381 < Potential energy (eV) = -1536.428812 -1538.693024 < Total energy (eV) = -1535.323776 -1537.328144 < Temperature (K) = 244.255056 301.690724 --- > Potential energy (eV) = -1536.428802 -1538.693023 > Total energy (eV) = -1535.323767 -1537.328143 > Temperature (K) = 244.255028 301.690725 5384c5383 < Cell parameter : a (A) = 9.222630 9.153334 --- > Cell parameter : a (A) = 9.222631 9.153334 5386,5390c5385,5389 < Cell parameter : c (A) = 9.276387 9.139388 < Cell angle : alpha (o) = 85.569028 95.044467 < Cell angle : beta (o) = 101.453624 95.197728 < Cell angle : gamma (o) = 97.386041 94.124022 < Cell volume : (A**3) = 727.898997 748.445003 --- > Cell parameter : c (A) = 9.276386 9.139388 > Cell angle : alpha (o) = 85.569022 95.044465 > Cell angle : beta (o) = 101.453638 95.197731 > Cell angle : gamma (o) = 97.386030 94.124022 > Cell volume : (A**3) = 727.898928 748.445001 5393,5397c5392,5396 < Kinetic energy (eV) = 1.070821 1.363140 < Potential energy (eV) = -1537.290720 -1538.684727 < Total energy (eV) = -1536.219899 -1537.321586 < Temperature (K) = 236.692264 301.306118 < Pressure (GPa) = 0.446375 -0.007172 --- > Kinetic energy (eV) = 1.070820 1.363140 > Potential energy (eV) = -1537.290711 -1538.684726 > Total energy (eV) = -1536.219891 -1537.321585 > Temperature (K) = 236.692220 301.306119 > Pressure (GPa) = 0.446374 -0.007172 5399c5398 < Cell parameter : b (A) = 8.769858 9.120597 --- > Cell parameter : b (A) = 8.769857 9.120597 5401,5404c5400,5403 < Cell angle : alpha (o) = 85.496959 94.987973 < Cell angle : beta (o) = 101.575253 95.235465 < Cell angle : gamma (o) = 97.636662 94.144807 < Cell volume : (A**3) = 725.609935 748.309885 --- > Cell angle : alpha (o) = 85.496954 94.987971 > Cell angle : beta (o) = 101.575266 95.235468 > Cell angle : gamma (o) = 97.636650 94.144807 > Cell volume : (A**3) = 725.609859 748.309882 5408,5410c5407,5409 < Potential energy (eV) = -1538.097438 -1538.681272 < Total energy (eV) = -1537.041335 -1537.319938 < Temperature (K) = 233.439163 300.906900 --- > Potential energy (eV) = -1538.097431 -1538.681271 > Total energy (eV) = -1537.041328 -1537.319937 > Temperature (K) = 233.439120 300.906901 5413c5412 < Cell parameter : b (A) = 8.777614 9.118580 --- > Cell parameter : b (A) = 8.777613 9.118580 5415,5418c5414,5417 < Cell angle : alpha (o) = 85.538116 94.932385 < Cell angle : beta (o) = 101.616611 95.273001 < Cell angle : gamma (o) = 97.777898 94.166178 < Cell volume : (A**3) = 724.025958 748.167038 --- > Cell angle : alpha (o) = 85.538110 94.932383 > Cell angle : beta (o) = 101.616623 95.273004 > Cell angle : gamma (o) = 97.777887 94.166178 > Cell volume : (A**3) = 724.025877 748.167035 5422,5425c5421,5424 < Potential energy (eV) = -1538.763135 -1538.681751 < Total energy (eV) = -1537.697287 -1537.322144 < Temperature (K) = 235.593291 300.524949 < Pressure (GPa) = 0.605044 -0.000071 --- > Potential energy (eV) = -1538.763130 -1538.681750 > Total energy (eV) = -1537.697281 -1537.322143 > Temperature (K) = 235.593260 300.524950 > Pressure (GPa) = 0.605045 -0.000071 5427,5432c5426,5431 < Cell parameter : b (A) = 8.790743 9.116662 < Cell parameter : c (A) = 9.179132 9.140648 < Cell angle : alpha (o) = 85.675705 94.878253 < Cell angle : beta (o) = 101.574579 95.309853 < Cell angle : gamma (o) = 97.816531 94.187525 < Cell volume : (A**3) = 723.371176 748.022033 --- > Cell parameter : b (A) = 8.790742 9.116662 > Cell parameter : c (A) = 9.179131 9.140648 > Cell angle : alpha (o) = 85.675700 94.878251 > Cell angle : beta (o) = 101.574590 95.309856 > Cell angle : gamma (o) = 97.816520 94.187525 > Cell volume : (A**3) = 723.371088 748.022029 5436,5439c5435,5438 < Potential energy (eV) = -1539.215397 -1538.684853 < Total energy (eV) = -1538.116792 -1537.326764 < Temperature (K) = 242.833812 300.189536 < Pressure (GPa) = 0.441436 0.002496 --- > Potential energy (eV) = -1539.215393 -1538.684852 > Total energy (eV) = -1538.116787 -1537.326763 > Temperature (K) = 242.833807 300.189536 > Pressure (GPa) = 0.441437 0.002496 5441c5440 < Cell parameter : b (A) = 8.809436 9.114876 --- > Cell parameter : b (A) = 8.809435 9.114876 5443,5446c5442,5445 < Cell angle : alpha (o) = 85.896784 94.826035 < Cell angle : beta (o) = 101.452382 95.345565 < Cell angle : gamma (o) = 97.763013 94.208313 < Cell volume : (A**3) = 723.649411 747.880332 --- > Cell angle : alpha (o) = 85.896780 94.826033 > Cell angle : beta (o) = 101.452391 95.345568 > Cell angle : gamma (o) = 97.763002 94.208313 > Cell volume : (A**3) = 723.649319 747.880327 5450,5453c5449,5452 < Potential energy (eV) = -1539.405627 -1538.689020 < Total energy (eV) = -1538.254330 -1537.332126 < Temperature (K) = 254.480687 299.925323 < Pressure (GPa) = 0.148437 0.003337 --- > Potential energy (eV) = -1539.405623 -1538.689018 > Total energy (eV) = -1538.254326 -1537.332125 > Temperature (K) = 254.480729 299.925324 > Pressure (GPa) = 0.148439 0.003337 5455,5460c5454,5459 < Cell parameter : b (A) = 8.832447 9.113244 < Cell parameter : c (A) = 9.120001 9.140577 < Cell angle : alpha (o) = 86.192899 94.776132 < Cell angle : beta (o) = 101.258178 95.379742 < Cell angle : gamma (o) = 97.629610 94.228089 < Cell volume : (A**3) = 724.608208 747.745811 --- > Cell parameter : b (A) = 8.832446 9.113244 > Cell parameter : c (A) = 9.120000 9.140577 > Cell angle : alpha (o) = 86.192895 94.776130 > Cell angle : beta (o) = 101.258186 95.379745 > Cell angle : gamma (o) = 97.629600 94.228089 > Cell volume : (A**3) = 724.608114 747.745806 5464,5467c5463,5466 < Potential energy (eV) = -1539.338225 -1538.692751 < Total energy (eV) = -1538.100791 -1537.336544 < Temperature (K) = 273.520159 299.773569 < Pressure (GPa) = -0.162910 0.002376 --- > Potential energy (eV) = -1539.338222 -1538.692750 > Total energy (eV) = -1538.100787 -1537.336543 > Temperature (K) = 273.520244 299.773570 > Pressure (GPa) = -0.162908 0.002376 5469c5468 < Cell parameter : b (A) = 8.857317 9.111773 --- > Cell parameter : b (A) = 8.857316 9.111773 5471,5474c5470,5473 < Cell angle : alpha (o) = 86.559387 94.728910 < Cell angle : beta (o) = 101.001723 95.412052 < Cell angle : gamma (o) = 97.427732 94.246478 < Cell volume : (A**3) = 725.800460 747.619688 --- > Cell angle : alpha (o) = 86.559385 94.728908 > Cell angle : beta (o) = 101.001730 95.412055 > Cell angle : gamma (o) = 97.427724 94.246478 > Cell volume : (A**3) = 725.800368 747.619683 5478,5483c5477,5482 < Potential energy (eV) = -1539.108599 -1538.695127 < Total energy (eV) = -1537.703921 -1537.338643 < Temperature (K) = 310.487495 299.834791 < Pressure (GPa) = -0.330647 0.000470 < Cell parameter : a (A) = 9.268340 9.157327 < Cell parameter : b (A) = 8.881145 9.110455 --- > Potential energy (eV) = -1539.108596 -1538.695126 > Total energy (eV) = -1537.703918 -1537.338642 > Temperature (K) = 310.487551 299.834793 > Pressure (GPa) = -0.330645 0.000470 > Cell parameter : a (A) = 9.268339 9.157327 > Cell parameter : b (A) = 8.881144 9.110455 5485,5488c5484,5487 < Cell angle : alpha (o) = 86.994912 94.684715 < Cell angle : beta (o) = 100.690622 95.442216 < Cell angle : gamma (o) = 97.164856 94.263154 < Cell volume : (A**3) = 726.753537 747.500453 --- > Cell angle : alpha (o) = 86.994911 94.684714 > Cell angle : beta (o) = 100.690628 95.442219 > Cell angle : gamma (o) = 97.164849 94.263154 > Cell volume : (A**3) = 726.753449 747.500447 5492,5495c5491,5494 < Potential energy (eV) = -1538.902051 -1538.696303 < Total energy (eV) = -1537.231690 -1537.338035 < Temperature (K) = 369.213573 300.228989 < Pressure (GPa) = -0.199813 -0.000669 --- > Potential energy (eV) = -1538.902048 -1538.696301 > Total energy (eV) = -1537.231687 -1537.338034 > Temperature (K) = 369.213509 300.228990 > Pressure (GPa) = -0.199812 -0.000669 5497c5496 < Cell parameter : b (A) = 8.901762 9.109269 --- > Cell parameter : b (A) = 8.901761 9.109269 5499,5502c5498,5501 < Cell angle : alpha (o) = 87.502172 94.643906 < Cell angle : beta (o) = 100.328461 95.469978 < Cell angle : gamma (o) = 96.841808 94.277806 < Cell volume : (A**3) = 727.219935 747.385223 --- > Cell angle : alpha (o) = 87.502172 94.643904 > Cell angle : beta (o) = 100.328466 95.469981 > Cell angle : gamma (o) = 96.841802 94.277805 > Cell volume : (A**3) = 727.219856 747.385216 5505,5508c5504,5507 < Kinetic energy (eV) = 1.830139 1.360933 < Potential energy (eV) = -1538.877529 -1538.697326 < Total energy (eV) = -1537.047390 -1537.336393 < Temperature (K) = 404.530600 300.818264 --- > Kinetic energy (eV) = 1.830138 1.360933 > Potential energy (eV) = -1538.877526 -1538.697325 > Total energy (eV) = -1537.047388 -1537.336392 > Temperature (K) = 404.530471 300.818264 5513,5516c5512,5515 < Cell angle : alpha (o) = 88.088107 94.606867 < Cell angle : beta (o) = 99.916625 95.495101 < Cell angle : gamma (o) = 96.451862 94.290089 < Cell volume : (A**3) = 727.411219 747.272375 --- > Cell angle : alpha (o) = 88.088108 94.606865 > Cell angle : beta (o) = 99.916629 95.495104 > Cell angle : gamma (o) = 96.451858 94.290088 > Cell volume : (A**3) = 727.411149 747.272369 5520,5523c5519,5522 < Potential energy (eV) = -1539.013880 -1538.699105 < Total energy (eV) = -1537.350032 -1537.336470 < Temperature (K) = 367.773879 301.194419 < Pressure (GPa) = 0.841781 0.005495 --- > Potential energy (eV) = -1539.013877 -1538.699104 > Total energy (eV) = -1537.350029 -1537.336469 > Temperature (K) = 367.773875 301.194419 > Pressure (GPa) = 0.841780 0.005495 5527,5530c5526,5529 < Cell angle : alpha (o) = 88.760350 94.574022 < Cell angle : beta (o) = 99.458959 95.517369 < Cell angle : gamma (o) = 95.984436 94.299607 < Cell volume : (A**3) = 728.026076 747.164250 --- > Cell angle : alpha (o) = 88.760351 94.574020 > Cell angle : beta (o) = 99.458962 95.517373 > Cell angle : gamma (o) = 95.984434 94.299607 > Cell volume : (A**3) = 728.026017 747.164243 5534,5536c5533,5535 < Potential energy (eV) = -1539.193461 -1538.701867 < Total energy (eV) = -1537.785716 -1537.338980 < Temperature (K) = 311.165440 301.250123 --- > Potential energy (eV) = -1539.193457 -1538.701865 > Total energy (eV) = -1537.785712 -1537.338978 > Temperature (K) = 311.165551 301.250124 5541,5542c5540,5541 < Cell angle : alpha (o) = 89.521585 94.545796 < Cell angle : beta (o) = 98.964075 95.536625 --- > Cell angle : alpha (o) = 89.521588 94.545794 > Cell angle : beta (o) = 98.964076 95.536628 5544c5543 < Cell volume : (A**3) = 729.969092 747.068188 --- > Cell volume : (A**3) = 729.969042 747.068180 5548,5551c5547,5550 < Potential energy (eV) = -1539.376061 -1538.705612 < Total energy (eV) = -1538.057900 -1537.342974 < Temperature (K) = 291.364160 301.195201 < Pressure (GPa) = 1.337887 0.019885 --- > Potential energy (eV) = -1539.376058 -1538.705611 > Total energy (eV) = -1538.057896 -1537.342972 > Temperature (K) = 291.364259 301.195202 > Pressure (GPa) = 1.337886 0.019885 5555,5558c5554,5557 < Cell angle : alpha (o) = 90.366950 94.522580 < Cell angle : beta (o) = 98.441707 95.552764 < Cell angle : gamma (o) = 94.808388 94.308737 < Cell volume : (A**3) = 733.928808 746.995191 --- > Cell angle : alpha (o) = 90.366952 94.522578 > Cell angle : beta (o) = 98.441708 95.552767 > Cell angle : gamma (o) = 94.808389 94.308737 > Cell volume : (A**3) = 733.928766 746.995184 5562,5565c5561,5564 < Potential energy (eV) = -1539.561777 -1538.710342 < Total energy (eV) = -1538.185040 -1537.347626 < Temperature (K) = 304.311414 301.212418 < Pressure (GPa) = 0.946831 0.024843 --- > Potential energy (eV) = -1539.561774 -1538.710341 > Total energy (eV) = -1538.185037 -1537.347625 > Temperature (K) = 304.311431 301.212419 > Pressure (GPa) = 0.946830 0.024843 5568,5572c5567,5571 < Cell parameter : c (A) = 9.014270 9.135074 < Cell angle : alpha (o) = 91.284331 94.504689 < Cell angle : beta (o) = 97.897300 95.565717 < Cell angle : gamma (o) = 94.125537 94.307725 < Cell volume : (A**3) = 740.036067 746.956743 --- > Cell parameter : c (A) = 9.014269 9.135074 > Cell angle : alpha (o) = 91.284333 94.504687 > Cell angle : beta (o) = 97.897299 95.565720 > Cell angle : gamma (o) = 94.125540 94.307725 > Cell volume : (A**3) = 740.036034 746.956735 5576,5578c5575,5577 < Potential energy (eV) = -1539.708079 -1538.715824 < Total energy (eV) = -1538.259960 -1537.352639 < Temperature (K) = 320.089652 301.316139 --- > Potential energy (eV) = -1539.708076 -1538.715823 > Total energy (eV) = -1538.259957 -1537.352637 > Temperature (K) = 320.089633 301.316140 5580,5581c5579,5580 < Cell parameter : a (A) = 9.222262 9.160600 < Cell parameter : b (A) = 9.049707 9.104826 --- > Cell parameter : a (A) = 9.222261 9.160600 > Cell parameter : b (A) = 9.049708 9.104826 5583,5586c5582,5585 < Cell angle : alpha (o) = 92.255970 94.492333 < Cell angle : beta (o) = 97.329316 95.575407 < Cell angle : gamma (o) = 93.412455 94.302806 < Cell volume : (A**3) = 747.721121 746.960943 --- > Cell angle : alpha (o) = 92.255972 94.492332 > Cell angle : beta (o) = 97.329314 95.575411 > Cell angle : gamma (o) = 93.412459 94.302806 > Cell volume : (A**3) = 747.721095 746.960935 5590,5594c5589,5593 < Potential energy (eV) = -1539.753932 -1538.721497 < Total energy (eV) = -1538.300370 -1537.357818 < Temperature (K) = 321.292927 301.425301 < Pressure (GPa) = -0.675489 0.021459 < Cell parameter : a (A) = 9.215769 9.160902 --- > Potential energy (eV) = -1539.753929 -1538.721496 > Total energy (eV) = -1538.300366 -1537.357816 > Temperature (K) = 321.292927 301.425303 > Pressure (GPa) = -0.675490 0.021459 > Cell parameter : a (A) = 9.215768 9.160902 5597,5600c5596,5599 < Cell angle : alpha (o) = 93.261386 94.485607 < Cell angle : beta (o) = 96.730224 95.581718 < Cell angle : gamma (o) = 92.702679 94.294062 < Cell volume : (A**3) = 755.807699 747.009286 --- > Cell angle : alpha (o) = 93.261387 94.485605 > Cell angle : beta (o) = 96.730220 95.581721 > Cell angle : gamma (o) = 92.702684 94.294062 > Cell volume : (A**3) = 755.807679 747.009278 5604,5609c5603,5608 < Potential energy (eV) = -1539.674320 -1538.726676 < Total energy (eV) = -1538.250525 -1537.362669 < Temperature (K) = 314.713131 301.497518 < Pressure (GPa) = -1.424543 0.013404 < Cell parameter : a (A) = 9.202868 9.161130 < Cell parameter : b (A) = 9.127508 9.104870 --- > Potential energy (eV) = -1539.674316 -1538.726674 > Total energy (eV) = -1538.250521 -1537.362668 > Temperature (K) = 314.713145 301.497519 > Pressure (GPa) = -1.424544 0.013404 > Cell parameter : a (A) = 9.202867 9.161130 > Cell parameter : b (A) = 9.127509 9.104870 5611,5614c5610,5613 < Cell angle : alpha (o) = 94.281009 94.484495 < Cell angle : beta (o) = 96.090351 95.584482 < Cell angle : gamma (o) = 92.036218 94.281791 < Cell volume : (A**3) = 762.821948 747.095224 --- > Cell angle : alpha (o) = 94.281010 94.484493 > Cell angle : beta (o) = 96.090347 95.584485 > Cell angle : gamma (o) = 92.036223 94.281791 > Cell volume : (A**3) = 762.821932 747.095216 5618,5623c5617,5622 < Potential energy (eV) = -1539.486009 -1538.730780 < Total energy (eV) = -1538.078242 -1537.366537 < Temperature (K) = 311.170328 301.549803 < Pressure (GPa) = -1.840431 0.003303 < Cell parameter : a (A) = 9.179971 9.161232 < Cell parameter : b (A) = 9.156976 9.105151 --- > Potential energy (eV) = -1539.486006 -1538.730779 > Total energy (eV) = -1538.078239 -1537.366536 > Temperature (K) = 311.170335 301.549805 > Pressure (GPa) = -1.840432 0.003303 > Cell parameter : a (A) = 9.179970 9.161232 > Cell parameter : b (A) = 9.156977 9.105151 5625,5628c5624,5627 < Cell angle : alpha (o) = 95.298885 94.488897 < Cell angle : beta (o) = 95.402362 95.583498 < Cell angle : gamma (o) = 91.456641 94.266520 < Cell volume : (A**3) = 767.429852 747.205141 --- > Cell angle : alpha (o) = 95.298885 94.488895 > Cell angle : beta (o) = 95.402356 95.583501 > Cell angle : gamma (o) = 91.456647 94.266520 > Cell volume : (A**3) = 767.429840 747.205133 5632,5637c5631,5636 < Potential energy (eV) = -1539.220482 -1538.733413 < Total energy (eV) = -1537.807845 -1537.368910 < Temperature (K) = 312.246820 301.607314 < Pressure (GPa) = -1.833910 -0.006580 < Cell parameter : a (A) = 9.145544 9.161147 < Cell parameter : b (A) = 9.176340 9.105534 --- > Potential energy (eV) = -1539.220479 -1538.733412 > Total energy (eV) = -1537.807842 -1537.368909 > Temperature (K) = 312.246790 301.607316 > Pressure (GPa) = -1.833911 -0.006580 > Cell parameter : a (A) = 9.145543 9.161147 > Cell parameter : b (A) = 9.176341 9.105534 5639,5642c5638,5641 < Cell angle : alpha (o) = 96.303312 94.498652 < Cell angle : beta (o) = 94.663889 95.578554 < Cell angle : gamma (o) = 91.004554 94.248983 < Cell volume : (A**3) = 768.846223 747.321491 --- > Cell angle : alpha (o) = 96.303312 94.498650 > Cell angle : beta (o) = 94.663882 95.578557 > Cell angle : gamma (o) = 91.004560 94.248983 > Cell volume : (A**3) = 768.846214 747.321483 5646,5650c5645,5649 < Potential energy (eV) = -1538.893188 -1538.734267 < Total energy (eV) = -1537.472914 -1537.369466 < Temperature (K) = 313.934933 301.673237 < Pressure (GPa) = -1.440973 -0.014266 < Cell parameter : a (A) = 9.100786 9.160824 --- > Potential energy (eV) = -1538.893186 -1538.734266 > Total energy (eV) = -1537.472911 -1537.369465 > Temperature (K) = 313.934877 301.673238 > Pressure (GPa) = -1.440974 -0.014266 > Cell parameter : a (A) = 9.100785 9.160824 5653,5656c5652,5655 < Cell angle : alpha (o) = 97.285593 94.513555 < Cell angle : beta (o) = 93.877630 95.569458 < Cell angle : gamma (o) = 90.710059 94.230058 < Cell volume : (A**3) = 767.053497 747.427010 --- > Cell angle : alpha (o) = 97.285591 94.513554 > Cell angle : beta (o) = 93.877622 95.569461 > Cell angle : gamma (o) = 90.710065 94.230058 > Cell volume : (A**3) = 767.053488 747.427002 5660,5662c5659,5661 < Potential energy (eV) = -1538.497996 -1538.733010 < Total energy (eV) = -1537.079377 -1537.367923 < Temperature (K) = 313.569062 301.736513 --- > Potential energy (eV) = -1538.497994 -1538.733009 > Total energy (eV) = -1537.079375 -1537.367922 > Temperature (K) = 313.568997 301.736514 5664c5663 < Cell parameter : a (A) = 9.049415 9.160232 --- > Cell parameter : a (A) = 9.049414 9.160232 5667,5670c5666,5669 < Cell angle : alpha (o) = 98.237964 94.533366 < Cell angle : beta (o) = 93.049917 95.556056 < Cell angle : gamma (o) = 90.587638 94.210684 < Cell volume : (A**3) = 762.753632 747.508534 --- > Cell angle : alpha (o) = 98.237962 94.533364 > Cell angle : beta (o) = 93.049909 95.556059 > Cell angle : gamma (o) = 90.587643 94.210684 > Cell volume : (A**3) = 762.753623 747.508526 5674,5676c5673,5675 < Potential energy (eV) = -1538.032047 -1538.729302 < Total energy (eV) = -1536.619687 -1537.363964 < Temperature (K) = 312.185544 301.791799 --- > Potential energy (eV) = -1538.032045 -1538.729300 > Total energy (eV) = -1536.619686 -1537.363963 > Temperature (K) = 312.185478 301.791799 5681,5684c5680,5683 < Cell angle : alpha (o) = 99.152109 94.557804 < Cell angle : beta (o) = 92.189265 95.538242 < Cell angle : gamma (o) = 90.635137 94.191765 < Cell volume : (A**3) = 757.094750 747.559255 --- > Cell angle : alpha (o) = 99.152105 94.557802 > Cell angle : beta (o) = 92.189257 95.538245 > Cell angle : gamma (o) = 90.635142 94.191765 > Cell volume : (A**3) = 757.094739 747.559247 5688,5690c5687,5689 < Potential energy (eV) = -1537.517346 -1538.722923 < Total energy (eV) = -1536.108128 -1537.357354 < Temperature (K) = 311.490858 301.842846 --- > Potential energy (eV) = -1537.517346 -1538.722922 > Total energy (eV) = -1536.108129 -1537.357353 > Temperature (K) = 311.490786 301.842847 5694,5698c5693,5697 < Cell parameter : c (A) = 9.279757 9.138806 < Cell angle : alpha (o) = 100.019081 94.586547 < Cell angle : beta (o) = 91.305895 95.515967 < Cell angle : gamma (o) = 90.836455 94.174106 < Cell volume : (A**3) = 751.293620 747.578910 --- > Cell parameter : c (A) = 9.279758 9.138806 > Cell angle : alpha (o) = 100.019077 94.586546 > Cell angle : beta (o) = 91.305886 95.515969 > Cell angle : gamma (o) = 90.836460 94.174106 > Cell volume : (A**3) = 751.293608 747.578902 5702,5706c5701,5705 < Potential energy (eV) = -1536.994331 -1538.713873 < Total energy (eV) = -1535.587629 -1537.348089 < Temperature (K) = 310.934948 301.890449 < Pressure (GPa) = 0.745359 -0.012758 < Cell parameter : a (A) = 8.907239 9.156939 --- > Potential energy (eV) = -1536.994333 -1538.713872 > Total energy (eV) = -1535.587631 -1537.348088 > Temperature (K) = 310.934866 301.890449 > Pressure (GPa) = 0.745360 -0.012758 > Cell parameter : a (A) = 8.907238 9.156939 5709,5712c5708,5711 < Cell angle : alpha (o) = 100.830307 94.619237 < Cell angle : beta (o) = 90.412185 95.489245 < Cell angle : gamma (o) = 91.166142 94.158357 < Cell volume : (A**3) = 746.287356 747.572147 --- > Cell angle : alpha (o) = 100.830303 94.619235 > Cell angle : beta (o) = 90.412176 95.489248 > Cell angle : gamma (o) = 91.166147 94.158357 > Cell volume : (A**3) = 746.287343 747.572140 5716,5719c5715,5718 < Potential energy (eV) = -1536.501476 -1538.702350 < Total energy (eV) = -1535.105080 -1537.336406 < Temperature (K) = 308.656927 301.925691 < Pressure (GPa) = 0.691204 -0.009156 --- > Potential energy (eV) = -1536.501479 -1538.702349 > Total energy (eV) = -1535.105083 -1537.336405 > Temperature (K) = 308.656836 301.925690 > Pressure (GPa) = 0.691206 -0.009156 5723,5726c5722,5725 < Cell angle : alpha (o) = 101.578529 94.655484 < Cell angle : beta (o) = 89.523368 95.458173 < Cell angle : gamma (o) = 91.593946 94.145001 < Cell volume : (A**3) = 742.514067 747.545803 --- > Cell angle : alpha (o) = 101.578524 94.655482 > Cell angle : beta (o) = 89.523361 95.458176 > Cell angle : gamma (o) = 91.593950 94.145001 > Cell volume : (A**3) = 742.514055 747.545795 5729,5733c5728,5732 < Kinetic energy (eV) = 1.374888 1.365990 < Potential energy (eV) = -1536.067777 -1538.688699 < Total energy (eV) = -1534.692889 -1537.322709 < Temperature (K) = 303.902698 301.935935 < Pressure (GPa) = 0.370389 -0.007222 --- > Kinetic energy (eV) = 1.374887 1.365990 > Potential energy (eV) = -1536.067782 -1538.688698 > Total energy (eV) = -1534.692895 -1537.322708 > Temperature (K) = 303.902607 301.935933 > Pressure (GPa) = 0.370391 -0.007222 5735,5740c5734,5739 < Cell parameter : b (A) = 9.231574 9.108966 < Cell parameter : c (A) = 9.269537 9.140878 < Cell angle : alpha (o) = 102.257874 94.694874 < Cell angle : beta (o) = 88.657681 95.422937 < Cell angle : gamma (o) = 92.088084 94.134343 < Cell volume : (A**3) = 739.869134 747.506028 --- > Cell parameter : b (A) = 9.231573 9.108966 > Cell parameter : c (A) = 9.269538 9.140878 > Cell angle : alpha (o) = 102.257869 94.694872 > Cell angle : beta (o) = 88.657675 95.422940 > Cell angle : gamma (o) = 92.088088 94.134343 > Cell volume : (A**3) = 739.869124 747.506020 5744,5747c5743,5746 < Potential energy (eV) = -1535.722941 -1538.673412 < Total energy (eV) = -1534.377310 -1537.307527 < Temperature (K) = 297.435980 301.912739 < Pressure (GPa) = -0.072558 -0.007578 --- > Potential energy (eV) = -1535.722949 -1538.673411 > Total energy (eV) = -1534.377318 -1537.307526 > Temperature (K) = 297.435888 301.912737 > Pressure (GPa) = -0.072557 -0.007578 5751,5754c5750,5753 < Cell angle : alpha (o) = 102.863053 94.736978 < Cell angle : beta (o) = 87.835556 95.383827 < Cell angle : gamma (o) = 92.617192 94.126523 < Cell volume : (A**3) = 737.828137 747.456142 --- > Cell angle : alpha (o) = 102.863047 94.736976 > Cell angle : beta (o) = 87.835550 95.383830 > Cell angle : gamma (o) = 92.617196 94.126523 > Cell volume : (A**3) = 737.828133 747.456134 5757,5761c5756,5760 < Kinetic energy (eV) = 1.312595 1.365612 < Potential energy (eV) = -1535.506881 -1538.657173 < Total energy (eV) = -1534.194287 -1537.291562 < Temperature (K) = 290.133552 301.852333 < Pressure (GPa) = -0.470444 -0.009974 --- > Kinetic energy (eV) = 1.312594 1.365612 > Potential energy (eV) = -1535.506891 -1538.657172 > Total energy (eV) = -1534.194297 -1537.291561 > Temperature (K) = 290.133469 301.852331 > Pressure (GPa) = -0.470443 -0.009974 5763c5762 < Cell parameter : b (A) = 9.271086 9.110532 --- > Cell parameter : b (A) = 9.271085 9.110532 5765,5768c5764,5767 < Cell angle : alpha (o) = 103.388280 94.781344 < Cell angle : beta (o) = 87.077924 95.341233 < Cell angle : gamma (o) = 93.151614 94.121524 < Cell volume : (A**3) = 735.681594 747.395759 --- > Cell angle : alpha (o) = 103.388275 94.781342 > Cell angle : beta (o) = 87.077919 95.341235 > Cell angle : gamma (o) = 93.151617 94.121524 > Cell volume : (A**3) = 735.681596 747.395752 5771,5774c5770,5773 < Kinetic energy (eV) = 1.276136 1.365155 < Potential energy (eV) = -1535.462836 -1538.640876 < Total energy (eV) = -1534.186700 -1537.275721 < Temperature (K) = 282.074712 301.751427 --- > Kinetic energy (eV) = 1.276135 1.365155 > Potential energy (eV) = -1535.462847 -1538.640875 > Total energy (eV) = -1534.186712 -1537.275720 > Temperature (K) = 282.074637 301.751424 5776,5782c5775,5781 < Cell parameter : a (A) = 8.816101 9.148933 < Cell parameter : b (A) = 9.284808 9.111421 < Cell parameter : c (A) = 9.249483 9.142687 < Cell angle : alpha (o) = 103.826641 94.827493 < Cell angle : beta (o) = 86.404091 95.295635 < Cell angle : gamma (o) = 93.664731 94.119193 < Cell volume : (A**3) = 732.801709 747.321300 --- > 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) = 103.826636 94.827491 > Cell angle : beta (o) = 86.404088 95.295638 > Cell angle : gamma (o) = 93.664734 94.119193 > Cell volume : (A**3) = 732.801721 747.321292 5785,5789c5784,5788 < Kinetic energy (eV) = 1.234838 1.364494 < Potential energy (eV) = -1535.617652 -1538.625529 < Total energy (eV) = -1534.382814 -1537.261036 < Temperature (K) = 272.946449 301.605209 < Pressure (GPa) = -0.653066 -0.016788 --- > Kinetic energy (eV) = 1.234838 1.364493 > Potential energy (eV) = -1535.617665 -1538.625528 > Total energy (eV) = -1534.382827 -1537.261035 > Temperature (K) = 272.946383 301.605206 > Pressure (GPa) = -0.653067 -0.016788 5791,5796c5790,5795 < Cell parameter : b (A) = 9.290930 9.112332 < Cell parameter : c (A) = 9.231232 9.143137 < Cell angle : alpha (o) = 104.170290 94.874919 < Cell angle : beta (o) = 85.829764 95.247585 < Cell angle : gamma (o) = 94.134478 94.119271 < Cell volume : (A**3) = 728.859547 747.227586 --- > Cell parameter : b (A) = 9.290929 9.112332 > Cell parameter : c (A) = 9.231233 9.143137 > Cell angle : alpha (o) = 104.170285 94.874917 > Cell angle : beta (o) = 85.829762 95.247587 > Cell angle : gamma (o) = 94.134480 94.119271 > Cell volume : (A**3) = 728.859568 747.227578 5800,5804c5799,5803 < Potential energy (eV) = -1535.964488 -1538.612090 < Total energy (eV) = -1534.775243 -1537.248481 < Temperature (K) = 262.868781 301.409570 < Pressure (GPa) = -0.375190 -0.018712 < Cell parameter : a (A) = 8.785640 9.145346 --- > Potential energy (eV) = -1535.964501 -1538.612089 > Total energy (eV) = -1534.775256 -1537.248480 > Temperature (K) = 262.868724 301.409567 > Pressure (GPa) = -0.375191 -0.018712 > Cell parameter : a (A) = 8.785641 9.145346 5807,5810c5806,5809 < Cell angle : alpha (o) = 104.411451 94.923083 < Cell angle : beta (o) = 85.365721 95.197677 < Cell angle : gamma (o) = 94.544740 94.121419 < Cell volume : (A**3) = 723.931174 747.109927 --- > Cell angle : alpha (o) = 104.411446 94.923081 > Cell angle : beta (o) = 85.365720 95.197679 > Cell angle : gamma (o) = 94.544743 94.121419 > Cell volume : (A**3) = 723.931203 747.109919 5814,5817c5813,5816 < Potential energy (eV) = -1536.459366 -1538.601272 < Total energy (eV) = -1535.315746 -1537.238769 < Temperature (K) = 252.783788 301.165219 < Pressure (GPa) = 0.066816 -0.018424 --- > Potential energy (eV) = -1536.459379 -1538.601271 > Total energy (eV) = -1535.315759 -1537.238768 > Temperature (K) = 252.783747 301.165216 > Pressure (GPa) = 0.066815 -0.018424 5821,5824c5820,5823 < Cell angle : alpha (o) = 104.543914 94.971429 < Cell angle : beta (o) = 85.017452 95.146520 < Cell angle : gamma (o) = 94.886227 94.125263 < Cell volume : (A**3) = 718.468617 746.966001 --- > Cell angle : alpha (o) = 104.543909 94.971427 > Cell angle : beta (o) = 85.017452 95.146522 > Cell angle : gamma (o) = 94.886229 94.125263 > Cell volume : (A**3) = 718.468653 746.965994 5828,5832c5827,5831 < Potential energy (eV) = -1537.031565 -1538.593423 < Total energy (eV) = -1535.926031 -1537.232205 < Temperature (K) = 244.365355 300.881220 < Pressure (GPa) = 0.543633 -0.015750 < Cell parameter : a (A) = 8.753752 9.141504 --- > Potential energy (eV) = -1537.031577 -1538.593423 > Total energy (eV) = -1535.926042 -1537.232205 > Temperature (K) = 244.365346 300.881217 > Pressure (GPa) = 0.543631 -0.015750 > Cell parameter : a (A) = 8.753753 9.141504 5835,5838c5834,5837 < Cell angle : alpha (o) = 104.564617 95.019395 < Cell angle : beta (o) = 84.785888 95.094717 < Cell angle : gamma (o) = 95.156505 94.130419 < Cell volume : (A**3) = 713.154790 746.796945 --- > Cell angle : alpha (o) = 104.564612 95.019393 > Cell angle : beta (o) = 84.785888 95.094719 > Cell angle : gamma (o) = 95.156508 94.130419 > Cell volume : (A**3) = 713.154832 746.796938 5840c5839 < Average number of iterations to optimise shell positions : 7.82 --- > Average number of iterations to optimise shell positions : 7.81 5850,5859c5849,5858 < Calculation of reciprocal space energy and derivatives 1.8819 < Calculation of real space energy and derivatives 29.3338 < Calculation of three-body energy and derivatives 0.1077 < Calculation of matrix inversion 0.0514 < Symmetry generation of equivalent positions 0.0016 < Molecular dynamics - update of geometry 0.5500 < Molecular dynamics - predictor 0.0011 < Molecular dynamics - corrector 0.0542 < Molecular dynamics - velocity correction 0.0185 < Global summation overhead 2.4511 --- > Calculation of reciprocal space energy and derivatives 21.6653 > Calculation of real space energy and derivatives 584.3610 > Calculation of three-body energy and derivatives 0.5833 > Calculation of matrix inversion 0.0288 > Symmetry generation of equivalent positions 0.0013 > Molecular dynamics - update of geometry 0.3037 > Molecular dynamics - predictor 0.0023 > Molecular dynamics - corrector 0.0568 > Molecular dynamics - velocity correction 0.0181 > Global summation overhead 0.0838 5861c5860 < Total CPU time 38.1286 --- > Total CPU time 607.8591 5868c5867 < Job Finished at 16:34.21 21st December 2016 --- > Job Finished at 13:15.15 8th October 2013 example21.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:34.34 21st December 2016 --- > Job Started at 09:27.05 29th July 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 157c156,158 < Conjugate gradient optimiser to be used --- > Newton-Raphson optimiser to be used > > BFGS hessian update to be used 161c162 < Cycle: 0 Energy: -149.462533 Gnorm: 0.000000 CPU: 0.185 --- > Cycle: 0 Energy: -149.462533 Gnorm: 0.000000 CPU: 0.005 211,217c212,218 < 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 --- > 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 219,220c220,221 < 10 O s -0.000000 -0.000000 -0.000000 0.000000 < 11 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 227c228 < Time to end of optimisation = 0.1869 seconds --- > Time to end of optimisation = 0.0069 seconds 230c231 < Peak dynamic memory used = 0.49 MB --- > Peak dynamic memory used = 0.51 MB 238,240c239,240 < Calculation of reciprocal space energy and derivatives 0.1265 < Calculation of real space energy and derivatives 0.0003 < Global summation overhead 0.1266 --- > Calculation of reciprocal space energy and derivatives 0.0008 > Calculation of real space energy and derivatives 0.0027 242c242 < Total CPU time 0.1871 --- > Total CPU time 0.0069 246c246 < Job Finished at 16:34.34 21st December 2016 --- > Job Finished at 09:27.05 29th July 2013 example22.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 22c21 < Job Started at 16:34.45 21st December 2016 --- > Job Started at 09:27.05 29th July 2013 24c23 < Number of CPUs = 16 --- > Number of CPUs = 1 26c25 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 496c495 < Cycle: 0 Sum sqs: 1333599.933571 Gnorm: 123564.333689 CPU: 0.194 --- > Cycle: 0 Sum sqs: 1333599.933571 Gnorm: 123564.333687 CPU: 0.073 498,517c497,516 < Cycle: 1 Sum sqs: 152463.817440 Gnorm:4747905.399299 CPU: 0.233 < Cycle: 2 Sum sqs: 495.805612 Gnorm: 7491.467092 CPU: 0.304 < Cycle: 3 Sum sqs: 416.205470 Gnorm: 60653.525400 CPU: 0.355 < Cycle: 4 Sum sqs: 357.474424 Gnorm: 72485.953741 CPU: 0.402 < Cycle: 5 Sum sqs: 291.218930 Gnorm: 10474.453755 CPU: 0.456 < Cycle: 6 Sum sqs: 266.547877 Gnorm: 1110.983791 CPU: 0.518 < Cycle: 7 Sum sqs: 236.866369 Gnorm: 31133.816390 CPU: 0.563 < Cycle: 8 Sum sqs: 224.185857 Gnorm: 44087.335413 CPU: 0.597 < Cycle: 9 Sum sqs: 121.153005 Gnorm: 19291.048110 CPU: 0.639 < Cycle: 10 Sum sqs: 116.345311 Gnorm: 4543.238036 CPU: 0.680 < Cycle: 11 Sum sqs: 96.113560 Gnorm: 14338.823368 CPU: 0.724 < Cycle: 12 Sum sqs: 87.671063 Gnorm: 21608.367409 CPU: 0.754 < Cycle: 13 Sum sqs: 68.306099 Gnorm: 3033.572827 CPU: 0.789 < Cycle: 14 Sum sqs: 59.242803 Gnorm: 3726.838794 CPU: 0.838 < Cycle: 15 Sum sqs: 56.092675 Gnorm: 12413.367155 CPU: 0.869 < Cycle: 16 Sum sqs: 51.175642 Gnorm: 1938.139750 CPU: 0.906 < Cycle: 17 Sum sqs: 42.803411 Gnorm: 5494.343010 CPU: 0.951 < Cycle: 18 Sum sqs: 40.017110 Gnorm: 9347.875873 CPU: 0.986 < Cycle: 19 Sum sqs: 32.302105 Gnorm: 1698.433604 CPU: 1.020 < Cycle: 20 Sum sqs: 28.851117 Gnorm: 1327.564857 CPU: 1.059 --- > Cycle: 1 Sum sqs: 152463.689513 Gnorm:4747904.341205 CPU: 0.258 > Cycle: 2 Sum sqs: 495.750738 Gnorm: 7489.129725 CPU: 0.372 > Cycle: 3 Sum sqs: 416.050276 Gnorm: 60621.156471 CPU: 0.509 > Cycle: 4 Sum sqs: 357.409736 Gnorm: 72468.333181 CPU: 0.632 > Cycle: 5 Sum sqs: 291.123053 Gnorm: 10492.110426 CPU: 0.749 > Cycle: 6 Sum sqs: 266.355826 Gnorm: 1167.226425 CPU: 0.949 > Cycle: 7 Sum sqs: 236.771207 Gnorm: 31215.534364 CPU: 1.098 > Cycle: 8 Sum sqs: 223.894987 Gnorm: 44132.881518 CPU: 1.221 > Cycle: 9 Sum sqs: 119.917068 Gnorm: 17907.670926 CPU: 1.394 > Cycle: 10 Sum sqs: 115.870876 Gnorm: 4400.109973 CPU: 1.507 > Cycle: 11 Sum sqs: 95.884131 Gnorm: 14062.285218 CPU: 1.692 > Cycle: 12 Sum sqs: 87.851585 Gnorm: 21443.036011 CPU: 1.790 > Cycle: 13 Sum sqs: 68.383783 Gnorm: 3455.673535 CPU: 1.902 > Cycle: 14 Sum sqs: 58.824075 Gnorm: 4142.046459 CPU: 2.087 > Cycle: 15 Sum sqs: 55.807721 Gnorm: 11712.034016 CPU: 2.186 > Cycle: 16 Sum sqs: 49.463440 Gnorm: 294.024350 CPU: 2.309 > Cycle: 17 Sum sqs: 47.212607 Gnorm: 267.228856 CPU: 2.458 > Cycle: 18 Sum sqs: 41.430620 Gnorm: 3721.935043 CPU: 2.631 > Cycle: 19 Sum sqs: 39.360789 Gnorm: 8742.978969 CPU: 2.730 > Cycle: 20 Sum sqs: 35.204248 Gnorm: 442.414365 CPU: 2.844 519,538c518,537 < Cycle: 21 Sum sqs: 28.755570 Gnorm: 186.627477 CPU: 1.102 < Cycle: 22 Sum sqs: 26.721705 Gnorm: 698.144330 CPU: 1.143 < Cycle: 23 Sum sqs: 24.472415 Gnorm: 2632.621775 CPU: 1.183 < Cycle: 24 Sum sqs: 23.457060 Gnorm: 4757.426189 CPU: 1.220 < Cycle: 25 Sum sqs: 21.078870 Gnorm: 230.379137 CPU: 1.255 < Cycle: 26 Sum sqs: 20.217293 Gnorm: 205.795442 CPU: 1.296 < Cycle: 27 Sum sqs: 19.062053 Gnorm: 1352.157375 CPU: 1.336 < Cycle: 28 Sum sqs: 18.609574 Gnorm: 2706.645369 CPU: 1.368 < Cycle: 29 Sum sqs: 17.601475 Gnorm: 40.091085 CPU: 1.400 < Cycle: 30 Sum sqs: 16.935522 Gnorm: 425.813030 CPU: 1.442 < Cycle: 31 Sum sqs: 16.498781 Gnorm: 1246.078077 CPU: 1.475 < Cycle: 32 Sum sqs: 15.956886 Gnorm: 1389.257740 CPU: 1.511 < Cycle: 33 Sum sqs: 15.569972 Gnorm: 25.825265 CPU: 1.553 < Cycle: 34 Sum sqs: 15.385995 Gnorm: 227.796651 CPU: 1.592 < Cycle: 35 Sum sqs: 15.314510 Gnorm: 606.943294 CPU: 1.628 < Cycle: 36 Sum sqs: 15.236316 Gnorm: 27.898391 CPU: 1.662 < Cycle: 37 Sum sqs: 15.186761 Gnorm: 172.587648 CPU: 1.704 < Cycle: 38 Sum sqs: 15.176381 Gnorm: 26.246575 CPU: 1.737 < Cycle: 39 Sum sqs: 15.174748 Gnorm: 13.072417 CPU: 1.774 < Cycle: 40 Sum sqs: 15.174692 Gnorm: 0.956888 CPU: 1.810 --- > Cycle: 21 Sum sqs: 35.159181 Gnorm: 418.515316 CPU: 3.022 > Cycle: 22 Sum sqs: 32.855137 Gnorm: 75.009172 CPU: 3.171 > Cycle: 23 Sum sqs: 29.626942 Gnorm: 2168.116620 CPU: 3.306 > Cycle: 24 Sum sqs: 28.351152 Gnorm: 6260.724602 CPU: 3.405 > Cycle: 25 Sum sqs: 26.331876 Gnorm: 1407.385303 CPU: 3.520 > Cycle: 26 Sum sqs: 22.867807 Gnorm: 2427.975293 CPU: 3.645 > Cycle: 27 Sum sqs: 21.640349 Gnorm: 4167.512880 CPU: 3.744 > Cycle: 28 Sum sqs: 19.214907 Gnorm: 505.498462 CPU: 3.856 > Cycle: 29 Sum sqs: 18.284403 Gnorm: 359.627300 CPU: 3.992 > Cycle: 30 Sum sqs: 17.648136 Gnorm: 1592.105467 CPU: 4.116 > Cycle: 31 Sum sqs: 17.059174 Gnorm: 2043.747150 CPU: 4.226 > Cycle: 32 Sum sqs: 16.140327 Gnorm: 368.020762 CPU: 4.325 > Cycle: 33 Sum sqs: 15.762003 Gnorm: 296.194526 CPU: 4.449 > Cycle: 34 Sum sqs: 15.639990 Gnorm: 945.998675 CPU: 4.549 > Cycle: 35 Sum sqs: 15.460157 Gnorm: 5.095834 CPU: 4.674 > Cycle: 36 Sum sqs: 15.302335 Gnorm: 239.884405 CPU: 4.798 > Cycle: 37 Sum sqs: 15.251752 Gnorm: 455.160913 CPU: 4.899 > Cycle: 38 Sum sqs: 15.195325 Gnorm: 33.023183 CPU: 5.017 > Cycle: 39 Sum sqs: 15.177940 Gnorm: 88.160520 CPU: 5.130 > Cycle: 40 Sum sqs: 15.174730 Gnorm: 6.974378 CPU: 5.243 540c539 < Cycle: 41 Sum sqs: 15.174692 Gnorm: 0.067373 CPU: 1.853 --- > Cycle: 41 Sum sqs: 15.174716 Gnorm: 0.312095 CPU: 5.405 546c545 < Final sum of squares = 15.174692 --- > Final sum of squares = 15.174716 548c547 < Final gradient norm = 0.067373 --- > Final gradient norm = 0.312095 556,557c555,556 < 1 1.000000 55.504920 Energy shift 0 < 2 1.230000 1.411742 Morse r0 --- > 1 1.000000 55.498286 Energy shift 0 > 2 1.230000 1.411909 Morse r0 566,567c565,566 < 1 0.000613 Energy shift 0 < 2 0.067370 Morse r0 --- > 1 -0.004098 Energy shift 0 > 2 0.312069 Morse r0 576,579c575,578 < 1 Energy -3.35792 -3.12924 5.22918 6.810 < 2 Energy -3.08580 -2.92882 2.46426 5.087 < 3 Energy -3.11301 -3.32083 4.31872 -6.676 < 4 Energy -2.54157 -2.71940 3.16253 -6.997 --- > 1 Energy -3.35792 -3.12938 5.22298 6.806 > 2 Energy -3.08580 -2.92870 2.46796 5.091 > 3 Energy -3.11301 -3.32121 4.33466 -6.688 > 4 Energy -2.54157 -2.71903 3.14912 -6.982 587,590c586,589 < 1 Energy -3.35792 -60.77898 -3.12924 < 2 Energy -3.08580 -60.75533 -2.92882 < 3 Energy -3.11301 -60.79826 -3.32083 < 4 Energy -2.54157 -60.72724 -2.71940 --- > 1 Energy -3.35792 -60.77898 -3.12938 > 2 Energy -3.08580 -60.75533 -2.92870 > 3 Energy -3.11301 -60.79826 -3.32121 > 4 Energy -2.54157 -60.72724 -2.71903 627,630c626,629 < 1 55.5049 1.000 < 2 55.5049 1.000 < 3 55.5049 1.000 < 4 55.5049 1.000 --- > 1 55.4983 1.000 > 2 55.4983 1.000 > 3 55.4983 1.000 > 4 55.4983 1.000 667c666 < Total time to end of fitting = 1.8796 seconds --- > Total time to end of fitting = 5.4186 seconds 677c676 < Interatomic potentials = -55.54335067 eV --- > Interatomic potentials = -55.53685262 eV 686c685 < Energy shift = 55.50491956 eV --- > Energy shift = 55.49828583 eV 688c687 < Total lattice energy = -3.12924405 eV --- > Total lattice energy = -3.12937974 eV 690c689 < Total lattice energy = -301.9242 kJ/(mole unit cells) --- > Total lattice energy = -301.9373 kJ/(mole unit cells) 701c700 < Interatomic potentials = -55.34936904 eV --- > Interatomic potentials = -55.34261750 eV 710c709 < Energy shift = 55.50491956 eV --- > Energy shift = 55.49828583 eV 712c711 < Total lattice energy = -2.92882211 eV --- > Total lattice energy = -2.92870430 eV 714c713 < Total lattice energy = -282.5866 kJ/(mole unit cells) --- > Total lattice energy = -282.5752 kJ/(mole unit cells) 725c724 < Interatomic potentials = -55.72954160 eV --- > Interatomic potentials = -55.72329102 eV 734c733 < Energy shift = 55.50491956 eV --- > Energy shift = 55.49828583 eV 736c735 < Total lattice energy = -3.32082864 eV --- > Total lattice energy = -3.32121179 eV 738c737 < Total lattice energy = -320.4092 kJ/(mole unit cells) --- > Total lattice energy = -320.4462 kJ/(mole unit cells) 749c748 < Interatomic potentials = -55.14742591 eV --- > Interatomic potentials = -55.14041469 eV 758c757 < Energy shift = 55.50491956 eV --- > Energy shift = 55.49828583 eV 760c759 < Total lattice energy = -2.71940351 eV --- > Total lattice energy = -2.71902603 eV 762c761 < Total lattice energy = -262.3809 kJ/(mole unit cells) --- > Total lattice energy = -262.3444 kJ/(mole unit cells) 765c764 < Peak dynamic memory used = 0.55 MB --- > Peak dynamic memory used = 0.54 MB 773,781c772,780 < Calculation of reciprocal space energy and derivatives 0.0044 < Calculation of reciprocal space energy using symmetry 0.0427 < Calculation of real space energy using symmetry 0.5129 < Calculation of three-body energy and derivatives 0.0210 < Calculation of four-body energy and derivatives 0.0846 < Calculation of molecules and connectivity 0.1097 < Sum of squares for fitting 0.1506 < Symmetry generation of equivalent positions 0.0441 < Global summation overhead 0.1541 --- > Calculation of reciprocal space energy and derivatives 0.0059 > Calculation of reciprocal space energy using symmetry 1.0564 > Calculation of real space energy using symmetry 3.9067 > Calculation of three-body energy and derivatives 0.0701 > Calculation of four-body energy and derivatives 0.1507 > Calculation of molecules and connectivity 0.1222 > Sum of squares for fitting 0.1707 > Symmetry generation of equivalent positions 0.0480 > Global summation overhead 0.0023 783c782 < Total CPU time 1.8845 --- > Total CPU time 5.4329 790c789 < Job Finished at 16:34.47 21st December 2016 --- > Job Finished at 09:27.10 29th July 2013 example23.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 12d11 < * conjugate - use conjugate gradients minimiser * 15c14 < Job Started at 16:35.00 21st December 2016 --- > Job Started at 09:27.10 29th July 2013 17c16 < Number of CPUs = 16 --- > Number of CPUs = 1 19c18 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 144,145c143 < Calculation of reciprocal space energy and derivatives 0.1473 < Global summation overhead 0.1473 --- > Calculation of real space energy and derivatives 0.0005 147c145 < Total CPU time 0.2060 --- > Total CPU time 0.0032 151c149 < Job Finished at 16:35.00 21st December 2016 --- > Job Finished at 09:27.10 29th July 2013 example24.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 23c23 < Job Started at 16:35.14 21st December 2016 --- > Job Started at 17:17.17 29th July 2013 25c25 < Number of CPUs = 16 --- > Number of CPUs = 1 27c27 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 190,197c190,197 < Thus pmuta has also changed becoming 1.666666666666667E-002 < Cycle: 1 Cost fn : Min 45.490000 Max 175.805186 CPU: 0.070 < Cycle: 2 Cost fn : Min 45.490000 Max 111.859905 CPU: 0.078 < Cycle: 3 Cost fn : Min 45.490000 Max 311.770552 CPU: 0.085 < Cycle: 4 Cost fn : Min 45.490000 Max 121.696206 CPU: 0.093 < Cycle: 5 Cost fn : Min 41.606838 Max 568.926143 CPU: 0.101 < Cycle: 6 Cost fn : Min 39.522863 Max 82.448461 CPU: 0.110 < Cycle: 7 Cost fn : Min 38.862953 Max 135.811671 CPU: 0.118 --- > Thus pmuta has also changed becoming 1.66666666666666664E-002 > Cycle: 1 Cost fn : Min 45.490000 Max 175.805186 CPU: 0.024 > Cycle: 2 Cost fn : Min 45.490000 Max 111.859905 CPU: 0.032 > Cycle: 3 Cost fn : Min 45.490000 Max 311.770552 CPU: 0.040 > Cycle: 4 Cost fn : Min 45.490000 Max 121.696206 CPU: 0.048 > Cycle: 5 Cost fn : Min 41.606838 Max 568.926143 CPU: 0.055 > Cycle: 6 Cost fn : Min 39.522863 Max 82.448461 CPU: 0.063 > Cycle: 7 Cost fn : Min 38.862953 Max 135.811671 CPU: 0.071 200,208c200,208 < Thus pmuta has also changed becoming 1.333333333333333E-002 < Cycle: 8 Cost fn : Min 37.053700 Max 2900.415065 CPU: 0.126 < Cycle: 9 Cost fn : Min 37.053700 Max 231.303744 CPU: 0.135 < Cycle: 10 Cost fn : Min 31.704732 Max 7195.847668 CPU: 0.143 < Cycle: 11 Cost fn : Min 31.083620 Max 1413.006157 CPU: 0.151 < Cycle: 12 Cost fn : Min 29.976146 Max 134.409109 CPU: 0.158 < Cycle: 13 Cost fn : Min 29.976146 Max 92.961881 CPU: 0.166 < Cycle: 14 Cost fn : Min 29.976146 Max 6856.125057 CPU: 0.175 < Cycle: 15 Cost fn : Min 29.976146 Max 3088.656439 CPU: 0.183 --- > Thus pmuta has also changed becoming 1.33333333333333342E-002 > Cycle: 8 Cost fn : Min 37.053700 Max 2900.415065 CPU: 0.079 > Cycle: 9 Cost fn : Min 37.053700 Max 231.303744 CPU: 0.086 > Cycle: 10 Cost fn : Min 31.704732 Max 7195.847668 CPU: 0.095 > Cycle: 11 Cost fn : Min 31.083620 Max 1413.006157 CPU: 0.103 > Cycle: 12 Cost fn : Min 29.976146 Max 134.409109 CPU: 0.111 > Cycle: 13 Cost fn : Min 29.976146 Max 92.961881 CPU: 0.119 > Cycle: 14 Cost fn : Min 29.976146 Max 6856.125057 CPU: 0.127 > Cycle: 15 Cost fn : Min 29.976146 Max 3088.656439 CPU: 0.134 211,219c211,219 < Thus pmuta has also changed becoming 1.111111111111111E-002 < Cycle: 16 Cost fn : Min 29.976146 Max 1289.893371 CPU: 0.196 < Cycle: 17 Cost fn : Min 26.815241 Max 257.246333 CPU: 0.205 < Cycle: 18 Cost fn : Min 26.815241 Max 113.375648 CPU: 0.213 < Cycle: 19 Cost fn : Min 26.704405 Max 131.872170 CPU: 0.222 < Cycle: 20 Cost fn : Min 26.704405 Max 336.154534 CPU: 0.229 < Cycle: 21 Cost fn : Min 26.704405 Max 7074.130722 CPU: 0.237 < Cycle: 22 Cost fn : Min 26.687500 Max 229.041914 CPU: 0.244 < Cycle: 23 Cost fn : Min 23.984733 Max 379.183708 CPU: 0.253 --- > Thus pmuta has also changed becoming 1.11111111111111115E-002 > Cycle: 16 Cost fn : Min 29.976146 Max 1289.893371 CPU: 0.142 > Cycle: 17 Cost fn : Min 26.815241 Max 257.246333 CPU: 0.150 > Cycle: 18 Cost fn : Min 26.815241 Max 113.375648 CPU: 0.158 > Cycle: 19 Cost fn : Min 26.704405 Max 131.872170 CPU: 0.166 > Cycle: 20 Cost fn : Min 26.704405 Max 336.154534 CPU: 0.174 > Cycle: 21 Cost fn : Min 26.704405 Max 7074.130722 CPU: 0.182 > Cycle: 22 Cost fn : Min 26.687500 Max 229.041914 CPU: 0.190 > Cycle: 23 Cost fn : Min 23.984733 Max 379.183708 CPU: 0.198 222,230c222,230 < Thus pmuta has also changed becoming 9.523809523809525E-003 < Cycle: 24 Cost fn : Min 23.984733 Max 1068.886494 CPU: 0.261 < Cycle: 25 Cost fn : Min 23.921998 Max 5676.365196 CPU: 0.269 < Cycle: 26 Cost fn : Min 23.921998 Max 364.986823 CPU: 0.277 < Cycle: 27 Cost fn : Min 23.921998 Max 214.690186 CPU: 0.285 < Cycle: 28 Cost fn : Min 23.921998 Max 363.158194 CPU: 0.292 < Cycle: 29 Cost fn : Min 23.806027 Max 2662.731772 CPU: 0.301 < Cycle: 30 Cost fn : Min 23.606892 Max 539.370496 CPU: 0.310 < Cycle: 31 Cost fn : Min 23.606892 Max 137.326633 CPU: 0.319 --- > Thus pmuta has also changed becoming 9.52380952380952467E-003 > Cycle: 24 Cost fn : Min 23.984733 Max 1068.886494 CPU: 0.206 > Cycle: 25 Cost fn : Min 23.921998 Max 5676.365196 CPU: 0.214 > Cycle: 26 Cost fn : Min 23.921998 Max 364.986823 CPU: 0.222 > Cycle: 27 Cost fn : Min 23.921998 Max 214.690186 CPU: 0.230 > Cycle: 28 Cost fn : Min 23.921998 Max 363.158194 CPU: 0.237 > Cycle: 29 Cost fn : Min 23.806027 Max 2662.731772 CPU: 0.245 > Cycle: 30 Cost fn : Min 23.606892 Max 539.370496 CPU: 0.253 > Cycle: 31 Cost fn : Min 23.606892 Max 137.326633 CPU: 0.261 233,470c233,470 < Thus pmuta has also changed becoming 8.333333333333333E-003 < Cycle: 32 Cost fn : Min 23.606892 Max 5458.842364 CPU: 0.327 < Cycle: 33 Cost fn : Min 23.587361 Max 1235.645399 CPU: 0.335 < Cycle: 34 Cost fn : Min 23.587361 Max 503.788361 CPU: 0.344 < Cycle: 35 Cost fn : Min 23.587361 Max 884.506750 CPU: 0.352 < Cycle: 36 Cost fn : Min 23.528548 Max 1045.000236 CPU: 0.360 < Cycle: 37 Cost fn : Min 23.410923 Max 1214.354323 CPU: 0.368 < Cycle: 38 Cost fn : Min 23.366371 Max 97.118647 CPU: 0.375 < Cycle: 39 Cost fn : Min 23.366371 Max 140.400101 CPU: 0.383 < Cycle: 40 Cost fn : Min 23.309186 Max 273.751645 CPU: 0.391 < Cycle: 41 Cost fn : Min 23.221625 Max 272.748593 CPU: 0.398 < Cycle: 42 Cost fn : Min 23.221625 Max 501.249304 CPU: 0.406 < Cycle: 43 Cost fn : Min 23.221625 Max 135.503793 CPU: 0.414 < Cycle: 44 Cost fn : Min 23.221625 Max 5578.227745 CPU: 0.421 < Cycle: 45 Cost fn : Min 23.221625 Max 377.582235 CPU: 0.429 < Cycle: 46 Cost fn : Min 23.221625 Max 137.966722 CPU: 0.436 < Cycle: 47 Cost fn : Min 23.221625 Max 107.279691 CPU: 0.444 < Cycle: 48 Cost fn : Min 23.221625 Max 106.646460 CPU: 0.452 < Cycle: 49 Cost fn : Min 23.221625 Max 6131.791925 CPU: 0.459 < Cycle: 50 Cost fn : Min 23.221625 Max 328.447949 CPU: 0.467 < Cycle: 51 Cost fn : Min 23.142979 Max 1185.860870 CPU: 0.475 < Cycle: 52 Cost fn : Min 23.142979 Max 125.975985 CPU: 0.482 < Cycle: 53 Cost fn : Min 23.142979 Max 11944.081604 CPU: 0.490 < Cycle: 54 Cost fn : Min 23.142979 Max 65.616932 CPU: 0.498 < Cycle: 55 Cost fn : Min 23.142979 Max 190.085222 CPU: 0.505 < Cycle: 56 Cost fn : Min 23.142979 Max 1775.926867 CPU: 0.513 < Cycle: 57 Cost fn : Min 23.142979 Max 225.109172 CPU: 0.521 < Cycle: 58 Cost fn : Min 23.089672 Max 73.613330 CPU: 0.528 < Cycle: 59 Cost fn : Min 23.089672 Max 135.103407 CPU: 0.536 < Cycle: 60 Cost fn : Min 23.089672 Max 3366.253865 CPU: 0.543 < Cycle: 61 Cost fn : Min 23.089672 Max 130.836973 CPU: 0.551 < Cycle: 62 Cost fn : Min 23.038401 Max 644.765517 CPU: 0.559 < Cycle: 63 Cost fn : Min 22.995543 Max 1369.200809 CPU: 0.566 < Cycle: 64 Cost fn : Min 22.995543 Max 2382.568174 CPU: 0.574 < Cycle: 65 Cost fn : Min 22.995543 Max 119.112725 CPU: 0.582 < Cycle: 66 Cost fn : Min 22.995543 Max 590.738085 CPU: 0.589 < Cycle: 67 Cost fn : Min 22.970886 Max 352.961003 CPU: 0.597 < Cycle: 68 Cost fn : Min 22.970886 Max 4829.438898 CPU: 0.604 < Cycle: 69 Cost fn : Min 22.661127 Max 97.529330 CPU: 0.612 < Cycle: 70 Cost fn : Min 22.661127 Max 488.428440 CPU: 0.620 < Cycle: 71 Cost fn : Min 22.661127 Max 1093.172829 CPU: 0.627 < Cycle: 72 Cost fn : Min 22.586693 Max 1409.249475 CPU: 0.635 < Cycle: 73 Cost fn : Min 22.586693 Max 272.263120 CPU: 0.642 < Cycle: 74 Cost fn : Min 22.292607 Max 4323.564453 CPU: 0.650 < Cycle: 75 Cost fn : Min 22.292607 Max 8292.010817 CPU: 0.658 < Cycle: 76 Cost fn : Min 22.292607 Max 122.064233 CPU: 0.665 < Cycle: 77 Cost fn : Min 22.292607 Max 836.326238 CPU: 0.673 < Cycle: 78 Cost fn : Min 22.292607 Max 272.449424 CPU: 0.680 < Cycle: 79 Cost fn : Min 22.274186 Max 101.042464 CPU: 0.688 < Cycle: 80 Cost fn : Min 22.274186 Max 101.682073 CPU: 0.696 < Cycle: 81 Cost fn : Min 22.261131 Max 5406.181383 CPU: 0.703 < Cycle: 82 Cost fn : Min 22.261131 Max 6754.657415 CPU: 0.711 < Cycle: 83 Cost fn : Min 21.894413 Max 164.975465 CPU: 0.719 < Cycle: 84 Cost fn : Min 21.894413 Max 103.605080 CPU: 0.726 < Cycle: 85 Cost fn : Min 21.894413 Max 111.088536 CPU: 0.734 < Cycle: 86 Cost fn : Min 21.894413 Max 2387.308847 CPU: 0.742 < Cycle: 87 Cost fn : Min 21.894413 Max 183.378012 CPU: 0.749 < Cycle: 88 Cost fn : Min 21.894413 Max 131.339290 CPU: 0.757 < Cycle: 89 Cost fn : Min 21.791350 Max 88.392186 CPU: 0.764 < Cycle: 90 Cost fn : Min 21.791350 Max 152.052769 CPU: 0.772 < Cycle: 91 Cost fn : Min 21.791350 Max 292.672946 CPU: 0.780 < Cycle: 92 Cost fn : Min 21.791350 Max 1985.146218 CPU: 0.787 < Cycle: 93 Cost fn : Min 21.693219 Max 348.358192 CPU: 0.795 < Cycle: 94 Cost fn : Min 21.693219 Max 180.323888 CPU: 0.803 < Cycle: 95 Cost fn : Min 21.693219 Max 91.470422 CPU: 0.810 < Cycle: 96 Cost fn : Min 21.682143 Max 182.424988 CPU: 0.818 < Cycle: 97 Cost fn : Min 21.682143 Max 86.533864 CPU: 0.826 < Cycle: 98 Cost fn : Min 21.682143 Max 626.587158 CPU: 0.834 < Cycle: 99 Cost fn : Min 21.624735 Max 84.925069 CPU: 0.841 < Cycle: 100 Cost fn : Min 21.624735 Max 104.474034 CPU: 0.849 < Cycle: 101 Cost fn : Min 21.624735 Max 450.905098 CPU: 0.856 < Cycle: 102 Cost fn : Min 21.624735 Max 3775.435296 CPU: 0.864 < Cycle: 103 Cost fn : Min 21.624735 Max 1545.947999 CPU: 0.872 < Cycle: 104 Cost fn : Min 21.624735 Max 180.296611 CPU: 0.879 < Cycle: 105 Cost fn : Min 21.624735 Max 87.640317 CPU: 0.887 < Cycle: 106 Cost fn : Min 21.624735 Max 73.376457 CPU: 0.895 < Cycle: 107 Cost fn : Min 21.574926 Max 187.335144 CPU: 0.902 < Cycle: 108 Cost fn : Min 21.574926 Max 86.915875 CPU: 0.910 < Cycle: 109 Cost fn : Min 21.574926 Max 82.823412 CPU: 0.917 < Cycle: 110 Cost fn : Min 21.574926 Max 3368.636953 CPU: 0.925 < Cycle: 111 Cost fn : Min 21.574926 Max 3306.480905 CPU: 0.932 < Cycle: 112 Cost fn : Min 21.574926 Max 163.868666 CPU: 0.940 < Cycle: 113 Cost fn : Min 21.574926 Max 3373.354129 CPU: 0.948 < Cycle: 114 Cost fn : Min 21.574926 Max 7803.405531 CPU: 0.956 < Cycle: 115 Cost fn : Min 21.574926 Max 64.270306 CPU: 0.965 < Cycle: 116 Cost fn : Min 21.477712 Max 410.844887 CPU: 0.973 < Cycle: 117 Cost fn : Min 21.477712 Max 67.915605 CPU: 0.982 < Cycle: 118 Cost fn : Min 21.477712 Max 365.983940 CPU: 0.991 < Cycle: 119 Cost fn : Min 21.477712 Max 1829.715455 CPU: 0.999 < Cycle: 120 Cost fn : Min 21.477712 Max 153.419128 CPU: 1.007 < Cycle: 121 Cost fn : Min 21.477712 Max 96.744079 CPU: 1.015 < Cycle: 122 Cost fn : Min 21.477712 Max 76.997497 CPU: 1.023 < Cycle: 123 Cost fn : Min 21.471647 Max 140.423080 CPU: 1.032 < Cycle: 124 Cost fn : Min 21.469232 Max 865.951582 CPU: 1.040 < Cycle: 125 Cost fn : Min 21.469232 Max 660.802174 CPU: 1.049 < Cycle: 126 Cost fn : Min 21.469232 Max 5894.698146 CPU: 1.057 < Cycle: 127 Cost fn : Min 21.466013 Max 1215.364924 CPU: 1.067 < Cycle: 128 Cost fn : Min 21.466013 Max 1184.798113 CPU: 1.074 < Cycle: 129 Cost fn : Min 21.466013 Max 785.093931 CPU: 1.083 < Cycle: 130 Cost fn : Min 21.466013 Max 755.802133 CPU: 1.090 < Cycle: 131 Cost fn : Min 21.466013 Max 179.796050 CPU: 1.098 < Cycle: 132 Cost fn : Min 21.454267 Max 302.374094 CPU: 1.107 < Cycle: 133 Cost fn : Min 21.454267 Max 345.779610 CPU: 1.116 < Cycle: 134 Cost fn : Min 21.454267 Max 146.992474 CPU: 1.124 < Cycle: 135 Cost fn : Min 21.454267 Max 417.105162 CPU: 1.133 < Cycle: 136 Cost fn : Min 21.454267 Max 2033.500240 CPU: 1.142 < Cycle: 137 Cost fn : Min 21.454267 Max 9169.632558 CPU: 1.150 < Cycle: 138 Cost fn : Min 21.454267 Max 111.871829 CPU: 1.158 < Cycle: 139 Cost fn : Min 21.451083 Max 6153.478116 CPU: 1.166 < Cycle: 140 Cost fn : Min 21.451083 Max 1384.450123 CPU: 1.173 < Cycle: 141 Cost fn : Min 21.448163 Max 419.182316 CPU: 1.182 < Cycle: 142 Cost fn : Min 21.448163 Max 431.861364 CPU: 1.190 < Cycle: 143 Cost fn : Min 21.448163 Max 222.566395 CPU: 1.202 < Cycle: 144 Cost fn : Min 21.448163 Max 169.304734 CPU: 1.210 < Cycle: 145 Cost fn : Min 21.448163 Max 6454.063329 CPU: 1.218 < Cycle: 146 Cost fn : Min 21.448163 Max 114.694914 CPU: 1.226 < Cycle: 147 Cost fn : Min 21.421249 Max 360.005788 CPU: 1.235 < Cycle: 148 Cost fn : Min 21.421249 Max 137.039553 CPU: 1.244 < Cycle: 149 Cost fn : Min 21.399321 Max 63.253824 CPU: 1.252 < Cycle: 150 Cost fn : Min 21.399321 Max 271.717010 CPU: 1.260 < Cycle: 151 Cost fn : Min 21.399321 Max 475.195076 CPU: 1.268 < Cycle: 152 Cost fn : Min 21.399321 Max 104.606363 CPU: 1.276 < Cycle: 153 Cost fn : Min 21.399321 Max 4536.291597 CPU: 1.285 < Cycle: 154 Cost fn : Min 21.397912 Max 166.642481 CPU: 1.293 < Cycle: 155 Cost fn : Min 21.397912 Max 148.952600 CPU: 1.301 < Cycle: 156 Cost fn : Min 21.397912 Max 1068.518974 CPU: 1.308 < Cycle: 157 Cost fn : Min 21.397912 Max 3945.345558 CPU: 1.316 < Cycle: 158 Cost fn : Min 21.397912 Max 631.639473 CPU: 1.324 < Cycle: 159 Cost fn : Min 21.397912 Max 1973.220605 CPU: 1.331 < Cycle: 160 Cost fn : Min 21.397912 Max 112.013890 CPU: 1.339 < Cycle: 161 Cost fn : Min 21.397912 Max 226.420049 CPU: 1.346 < Cycle: 162 Cost fn : Min 21.397912 Max 228.031483 CPU: 1.354 < Cycle: 163 Cost fn : Min 21.397912 Max 2949.238933 CPU: 1.362 < Cycle: 164 Cost fn : Min 21.397912 Max 84.769123 CPU: 1.369 < Cycle: 165 Cost fn : Min 21.397912 Max 235.955413 CPU: 1.377 < Cycle: 166 Cost fn : Min 21.397912 Max 481.208010 CPU: 1.385 < Cycle: 167 Cost fn : Min 21.397912 Max 1407.455408 CPU: 1.392 < Cycle: 168 Cost fn : Min 21.397912 Max 198.857203 CPU: 1.400 < Cycle: 169 Cost fn : Min 21.397912 Max 97.042623 CPU: 1.407 < Cycle: 170 Cost fn : Min 21.397912 Max 148.637698 CPU: 1.415 < Cycle: 171 Cost fn : Min 21.397912 Max 9748.679482 CPU: 1.423 < Cycle: 172 Cost fn : Min 21.397912 Max 214.122606 CPU: 1.430 < Cycle: 173 Cost fn : Min 21.397912 Max 95.948520 CPU: 1.438 < Cycle: 174 Cost fn : Min 21.383720 Max 2776.076447 CPU: 1.446 < Cycle: 175 Cost fn : Min 21.383720 Max 7488.572435 CPU: 1.453 < Cycle: 176 Cost fn : Min 21.383720 Max 3556.300734 CPU: 1.461 < Cycle: 177 Cost fn : Min 21.383720 Max 549.638048 CPU: 1.469 < Cycle: 178 Cost fn : Min 21.383720 Max 77.990802 CPU: 1.476 < Cycle: 179 Cost fn : Min 21.383720 Max 90.702184 CPU: 1.484 < Cycle: 180 Cost fn : Min 21.383720 Max 2097.380396 CPU: 1.491 < Cycle: 181 Cost fn : Min 21.383720 Max 203.181926 CPU: 1.499 < Cycle: 182 Cost fn : Min 21.383720 Max 192.729364 CPU: 1.507 < Cycle: 183 Cost fn : Min 21.383720 Max 3369.477315 CPU: 1.514 < Cycle: 184 Cost fn : Min 21.383720 Max 521.241720 CPU: 1.522 < Cycle: 185 Cost fn : Min 21.383720 Max 159.964021 CPU: 1.529 < Cycle: 186 Cost fn : Min 21.383720 Max 170.167131 CPU: 1.537 < Cycle: 187 Cost fn : Min 21.383720 Max 2926.253229 CPU: 1.545 < Cycle: 188 Cost fn : Min 21.383720 Max 96.814528 CPU: 1.552 < Cycle: 189 Cost fn : Min 21.383720 Max 312.180167 CPU: 1.560 < Cycle: 190 Cost fn : Min 21.383720 Max 3332.614900 CPU: 1.567 < Cycle: 191 Cost fn : Min 21.383720 Max 1062.527825 CPU: 1.575 < Cycle: 192 Cost fn : Min 21.383720 Max 95.849024 CPU: 1.583 < Cycle: 193 Cost fn : Min 21.383720 Max 844.419017 CPU: 1.590 < Cycle: 194 Cost fn : Min 21.383720 Max 501.145985 CPU: 1.598 < Cycle: 195 Cost fn : Min 21.383720 Max 860.859973 CPU: 1.606 < Cycle: 196 Cost fn : Min 21.383720 Max 377.854027 CPU: 1.613 < Cycle: 197 Cost fn : Min 21.383720 Max 219.997755 CPU: 1.621 < Cycle: 198 Cost fn : Min 21.383720 Max 1589.635614 CPU: 1.628 < Cycle: 199 Cost fn : Min 21.383720 Max 3518.810487 CPU: 1.636 < Cycle: 200 Cost fn : Min 21.383720 Max 68.929602 CPU: 1.644 < Cycle: 201 Cost fn : Min 21.383720 Max 150.866585 CPU: 1.651 < Cycle: 202 Cost fn : Min 21.383720 Max 1228.532521 CPU: 1.659 < Cycle: 203 Cost fn : Min 21.383720 Max 68.947141 CPU: 1.666 < Cycle: 204 Cost fn : Min 21.383720 Max 92.527891 CPU: 1.674 < Cycle: 205 Cost fn : Min 21.383720 Max 2144.397240 CPU: 1.682 < Cycle: 206 Cost fn : Min 21.383720 Max 133.150408 CPU: 1.689 < Cycle: 207 Cost fn : Min 21.383720 Max 212.898223 CPU: 1.697 < Cycle: 208 Cost fn : Min 21.383720 Max 2724.451778 CPU: 1.704 < Cycle: 209 Cost fn : Min 21.383720 Max 129.930637 CPU: 1.712 < Cycle: 210 Cost fn : Min 21.383720 Max 171.807120 CPU: 1.720 < Cycle: 211 Cost fn : Min 21.383720 Max 112.399176 CPU: 1.727 < Cycle: 212 Cost fn : Min 21.383720 Max 210.773158 CPU: 1.735 < Cycle: 213 Cost fn : Min 21.383720 Max 2145.837345 CPU: 1.743 < Cycle: 214 Cost fn : Min 21.383720 Max 1956.555975 CPU: 1.750 < Cycle: 215 Cost fn : Min 21.383720 Max 1103.134901 CPU: 1.758 < Cycle: 216 Cost fn : Min 21.383720 Max 1027.857865 CPU: 1.765 < Cycle: 217 Cost fn : Min 21.383720 Max 6209.757584 CPU: 1.773 < Cycle: 218 Cost fn : Min 21.383720 Max 1177.034458 CPU: 1.781 < Cycle: 219 Cost fn : Min 21.383720 Max 688.661544 CPU: 1.788 < Cycle: 220 Cost fn : Min 21.381291 Max 990.479666 CPU: 1.796 < Cycle: 221 Cost fn : Min 21.381291 Max 2914.226147 CPU: 1.803 < Cycle: 222 Cost fn : Min 21.381291 Max 123.797322 CPU: 1.811 < Cycle: 223 Cost fn : Min 21.381291 Max 5357.718456 CPU: 1.819 < Cycle: 224 Cost fn : Min 21.381291 Max 145.845955 CPU: 1.826 < Cycle: 225 Cost fn : Min 21.381291 Max 84.158536 CPU: 1.834 < Cycle: 226 Cost fn : Min 21.381291 Max 4599.060761 CPU: 1.841 < Cycle: 227 Cost fn : Min 21.381291 Max 99.437283 CPU: 1.849 < Cycle: 228 Cost fn : Min 21.381291 Max 743.424037 CPU: 1.857 < Cycle: 229 Cost fn : Min 21.381291 Max 1396.410130 CPU: 1.864 < Cycle: 230 Cost fn : Min 21.381291 Max 83.050355 CPU: 1.872 < Cycle: 231 Cost fn : Min 21.381291 Max 2323.234053 CPU: 1.880 < Cycle: 232 Cost fn : Min 21.381291 Max 4262.115546 CPU: 1.887 < Cycle: 233 Cost fn : Min 21.381291 Max 481.689986 CPU: 1.895 < Cycle: 234 Cost fn : Min 21.381291 Max 100.571525 CPU: 1.902 < Cycle: 235 Cost fn : Min 21.381291 Max 144.255324 CPU: 1.910 < Cycle: 236 Cost fn : Min 21.381291 Max 68.318899 CPU: 1.918 < Cycle: 237 Cost fn : Min 21.381291 Max 306.442025 CPU: 1.925 < Cycle: 238 Cost fn : Min 21.381291 Max 265.458603 CPU: 1.933 < Cycle: 239 Cost fn : Min 21.381291 Max 3142.759800 CPU: 1.940 < Cycle: 240 Cost fn : Min 21.381291 Max 2577.244797 CPU: 1.948 < Cycle: 241 Cost fn : Min 21.381291 Max 67.651738 CPU: 1.956 < Cycle: 242 Cost fn : Min 21.381291 Max 250.555532 CPU: 1.963 < Cycle: 243 Cost fn : Min 21.381291 Max 79.833682 CPU: 1.971 < Cycle: 244 Cost fn : Min 21.381291 Max 5803.939767 CPU: 1.979 < Cycle: 245 Cost fn : Min 21.381291 Max 122.192619 CPU: 1.986 < Cycle: 246 Cost fn : Min 21.381291 Max 98.146492 CPU: 1.994 < Cycle: 247 Cost fn : Min 21.381291 Max 169.448515 CPU: 2.001 < Cycle: 248 Cost fn : Min 21.381291 Max 116.012063 CPU: 2.009 < Cycle: 249 Cost fn : Min 21.381291 Max 711.054613 CPU: 2.017 < Cycle: 250 Cost fn : Min 21.381291 Max 116.195878 CPU: 2.024 < Cycle: 251 Cost fn : Min 21.381291 Max 69.250554 CPU: 2.032 < Cycle: 252 Cost fn : Min 21.381291 Max 79.873415 CPU: 2.039 < Cycle: 253 Cost fn : Min 21.381291 Max 184.402533 CPU: 2.047 < Cycle: 254 Cost fn : Min 21.381291 Max 180.595791 CPU: 2.055 < Cycle: 255 Cost fn : Min 21.381291 Max 3711.657576 CPU: 2.062 < Cycle: 256 Cost fn : Min 21.381291 Max 106.803815 CPU: 2.070 < Cycle: 257 Cost fn : Min 21.381291 Max 98.086045 CPU: 2.079 < Cycle: 258 Cost fn : Min 21.381291 Max 71.172824 CPU: 2.087 < Cycle: 259 Cost fn : Min 21.381291 Max 760.484568 CPU: 2.096 < Cycle: 260 Cost fn : Min 21.381291 Max 11379.238013 CPU: 2.104 < Cycle: 261 Cost fn : Min 21.381291 Max 826.957081 CPU: 2.112 < Cycle: 262 Cost fn : Min 21.381291 Max 274.158617 CPU: 2.121 < Cycle: 263 Cost fn : Min 21.381291 Max 265.510323 CPU: 2.130 < Cycle: 264 Cost fn : Min 21.381291 Max 481.399115 CPU: 2.138 < Cycle: 265 Cost fn : Min 21.381291 Max 99.166015 CPU: 2.146 < Cycle: 266 Cost fn : Min 21.381291 Max 1137.098946 CPU: 2.154 < Cycle: 267 Cost fn : Min 21.381291 Max 140.160697 CPU: 2.164 < Cycle: 268 Cost fn : Min 21.381291 Max 2795.000440 CPU: 2.171 --- > Thus pmuta has also changed becoming 8.33333333333333322E-003 > Cycle: 32 Cost fn : Min 23.606892 Max 5458.842364 CPU: 0.269 > Cycle: 33 Cost fn : Min 23.587361 Max 1235.645399 CPU: 0.277 > Cycle: 34 Cost fn : Min 23.587361 Max 503.788361 CPU: 0.285 > Cycle: 35 Cost fn : Min 23.587361 Max 884.506750 CPU: 0.293 > Cycle: 36 Cost fn : Min 23.528548 Max 1045.000236 CPU: 0.301 > Cycle: 37 Cost fn : Min 23.410923 Max 1214.354323 CPU: 0.310 > Cycle: 38 Cost fn : Min 23.366371 Max 97.118647 CPU: 0.318 > Cycle: 39 Cost fn : Min 23.366371 Max 140.400101 CPU: 0.327 > Cycle: 40 Cost fn : Min 23.309186 Max 273.751645 CPU: 0.335 > Cycle: 41 Cost fn : Min 23.221625 Max 272.748593 CPU: 0.344 > Cycle: 42 Cost fn : Min 23.221625 Max 501.249304 CPU: 0.351 > Cycle: 43 Cost fn : Min 23.221625 Max 135.503793 CPU: 0.359 > Cycle: 44 Cost fn : Min 23.221625 Max 5578.227745 CPU: 0.368 > Cycle: 45 Cost fn : Min 23.221625 Max 377.582235 CPU: 0.376 > Cycle: 46 Cost fn : Min 23.221625 Max 137.966722 CPU: 0.384 > Cycle: 47 Cost fn : Min 23.221625 Max 107.279691 CPU: 0.392 > Cycle: 48 Cost fn : Min 23.221625 Max 106.646460 CPU: 0.400 > Cycle: 49 Cost fn : Min 23.221625 Max 6131.791925 CPU: 0.408 > Cycle: 50 Cost fn : Min 23.221625 Max 328.447949 CPU: 0.416 > Cycle: 51 Cost fn : Min 23.142979 Max 1185.860870 CPU: 0.424 > Cycle: 52 Cost fn : Min 23.142979 Max 125.975985 CPU: 0.432 > Cycle: 53 Cost fn : Min 23.142979 Max 11944.081604 CPU: 0.440 > Cycle: 54 Cost fn : Min 23.142979 Max 65.616932 CPU: 0.448 > Cycle: 55 Cost fn : Min 23.142979 Max 190.085222 CPU: 0.456 > Cycle: 56 Cost fn : Min 23.142979 Max 1775.926867 CPU: 0.465 > Cycle: 57 Cost fn : Min 23.142979 Max 225.109172 CPU: 0.473 > Cycle: 58 Cost fn : Min 23.089672 Max 73.613330 CPU: 0.481 > Cycle: 59 Cost fn : Min 23.089672 Max 135.103407 CPU: 0.489 > Cycle: 60 Cost fn : Min 23.089672 Max 3366.253865 CPU: 0.497 > Cycle: 61 Cost fn : Min 23.089672 Max 130.836973 CPU: 0.506 > Cycle: 62 Cost fn : Min 23.038401 Max 644.765517 CPU: 0.515 > Cycle: 63 Cost fn : Min 22.995543 Max 1369.200809 CPU: 0.523 > Cycle: 64 Cost fn : Min 22.995543 Max 2382.568174 CPU: 0.531 > Cycle: 65 Cost fn : Min 22.995543 Max 119.112725 CPU: 0.539 > Cycle: 66 Cost fn : Min 22.995543 Max 590.738085 CPU: 0.546 > Cycle: 67 Cost fn : Min 22.970886 Max 352.961003 CPU: 0.554 > Cycle: 68 Cost fn : Min 22.970886 Max 4829.438898 CPU: 0.563 > Cycle: 69 Cost fn : Min 22.661127 Max 97.529330 CPU: 0.571 > Cycle: 70 Cost fn : Min 22.661127 Max 488.428440 CPU: 0.579 > Cycle: 71 Cost fn : Min 22.661127 Max 1093.172829 CPU: 0.587 > Cycle: 72 Cost fn : Min 22.586693 Max 1409.249475 CPU: 0.595 > Cycle: 73 Cost fn : Min 22.586693 Max 272.263120 CPU: 0.602 > Cycle: 74 Cost fn : Min 22.292607 Max 4323.564453 CPU: 0.610 > Cycle: 75 Cost fn : Min 22.292607 Max 8292.010817 CPU: 0.618 > Cycle: 76 Cost fn : Min 22.292607 Max 122.064233 CPU: 0.626 > Cycle: 77 Cost fn : Min 22.292607 Max 836.326238 CPU: 0.634 > Cycle: 78 Cost fn : Min 22.292607 Max 272.449424 CPU: 0.642 > Cycle: 79 Cost fn : Min 22.274186 Max 101.042464 CPU: 0.650 > Cycle: 80 Cost fn : Min 22.274186 Max 101.682073 CPU: 0.658 > Cycle: 81 Cost fn : Min 22.261131 Max 5406.181383 CPU: 0.666 > Cycle: 82 Cost fn : Min 22.261131 Max 6754.657415 CPU: 0.674 > Cycle: 83 Cost fn : Min 21.894413 Max 164.975465 CPU: 0.682 > Cycle: 84 Cost fn : Min 21.894413 Max 103.605080 CPU: 0.690 > Cycle: 85 Cost fn : Min 21.894413 Max 111.088536 CPU: 0.698 > Cycle: 86 Cost fn : Min 21.894413 Max 2387.308847 CPU: 0.706 > Cycle: 87 Cost fn : Min 21.894413 Max 183.378012 CPU: 0.714 > Cycle: 88 Cost fn : Min 21.894413 Max 131.339290 CPU: 0.722 > Cycle: 89 Cost fn : Min 21.791350 Max 88.392186 CPU: 0.730 > Cycle: 90 Cost fn : Min 21.791350 Max 152.052769 CPU: 0.738 > Cycle: 91 Cost fn : Min 21.791350 Max 292.672946 CPU: 0.746 > Cycle: 92 Cost fn : Min 21.791350 Max 1985.146218 CPU: 0.754 > Cycle: 93 Cost fn : Min 21.693219 Max 348.358192 CPU: 0.762 > Cycle: 94 Cost fn : Min 21.693219 Max 180.323888 CPU: 0.770 > Cycle: 95 Cost fn : Min 21.693219 Max 91.470422 CPU: 0.778 > Cycle: 96 Cost fn : Min 21.682143 Max 182.424988 CPU: 0.786 > Cycle: 97 Cost fn : Min 21.682143 Max 86.533864 CPU: 0.794 > Cycle: 98 Cost fn : Min 21.682143 Max 626.587158 CPU: 0.801 > Cycle: 99 Cost fn : Min 21.624735 Max 84.925069 CPU: 0.809 > Cycle: 100 Cost fn : Min 21.624735 Max 104.474034 CPU: 0.817 > Cycle: 101 Cost fn : Min 21.624735 Max 450.905098 CPU: 0.825 > Cycle: 102 Cost fn : Min 21.624735 Max 3775.435296 CPU: 0.833 > Cycle: 103 Cost fn : Min 21.624735 Max 1545.947999 CPU: 0.841 > Cycle: 104 Cost fn : Min 21.624735 Max 180.296611 CPU: 0.849 > Cycle: 105 Cost fn : Min 21.624735 Max 87.640317 CPU: 0.857 > Cycle: 106 Cost fn : Min 21.624735 Max 73.376457 CPU: 0.864 > Cycle: 107 Cost fn : Min 21.574926 Max 187.335144 CPU: 0.872 > Cycle: 108 Cost fn : Min 21.574926 Max 86.915875 CPU: 0.880 > Cycle: 109 Cost fn : Min 21.574926 Max 82.823412 CPU: 0.888 > Cycle: 110 Cost fn : Min 21.574926 Max 3368.636953 CPU: 0.896 > Cycle: 111 Cost fn : Min 21.574926 Max 3306.480905 CPU: 0.904 > Cycle: 112 Cost fn : Min 21.574926 Max 163.868666 CPU: 0.911 > Cycle: 113 Cost fn : Min 21.574926 Max 3373.354129 CPU: 0.919 > Cycle: 114 Cost fn : Min 21.574926 Max 7803.405531 CPU: 0.927 > Cycle: 115 Cost fn : Min 21.574926 Max 64.270306 CPU: 0.935 > Cycle: 116 Cost fn : Min 21.477712 Max 410.844887 CPU: 0.942 > Cycle: 117 Cost fn : Min 21.477712 Max 67.915605 CPU: 0.950 > Cycle: 118 Cost fn : Min 21.477712 Max 365.983940 CPU: 0.958 > Cycle: 119 Cost fn : Min 21.477712 Max 1829.715455 CPU: 0.966 > Cycle: 120 Cost fn : Min 21.477712 Max 153.419128 CPU: 0.974 > Cycle: 121 Cost fn : Min 21.477712 Max 96.744079 CPU: 0.982 > Cycle: 122 Cost fn : Min 21.477712 Max 76.997497 CPU: 0.989 > Cycle: 123 Cost fn : Min 21.471647 Max 140.423080 CPU: 0.997 > Cycle: 124 Cost fn : Min 21.469232 Max 865.951582 CPU: 1.005 > Cycle: 125 Cost fn : Min 21.469232 Max 660.802174 CPU: 1.013 > Cycle: 126 Cost fn : Min 21.469232 Max 5894.698146 CPU: 1.020 > Cycle: 127 Cost fn : Min 21.466013 Max 1215.364924 CPU: 1.028 > Cycle: 128 Cost fn : Min 21.466013 Max 1184.798113 CPU: 1.036 > Cycle: 129 Cost fn : Min 21.466013 Max 785.093931 CPU: 1.044 > Cycle: 130 Cost fn : Min 21.466013 Max 755.802133 CPU: 1.051 > Cycle: 131 Cost fn : Min 21.466013 Max 179.796050 CPU: 1.059 > Cycle: 132 Cost fn : Min 21.454267 Max 302.374094 CPU: 1.067 > Cycle: 133 Cost fn : Min 21.454267 Max 345.779610 CPU: 1.075 > Cycle: 134 Cost fn : Min 21.454267 Max 146.992474 CPU: 1.083 > Cycle: 135 Cost fn : Min 21.454267 Max 417.105162 CPU: 1.091 > Cycle: 136 Cost fn : Min 21.454267 Max 2033.500240 CPU: 1.099 > Cycle: 137 Cost fn : Min 21.454267 Max 9169.632558 CPU: 1.106 > Cycle: 138 Cost fn : Min 21.454267 Max 111.871829 CPU: 1.114 > Cycle: 139 Cost fn : Min 21.451083 Max 6153.478116 CPU: 1.123 > Cycle: 140 Cost fn : Min 21.451083 Max 1384.450123 CPU: 1.131 > Cycle: 141 Cost fn : Min 21.448163 Max 419.182316 CPU: 1.139 > Cycle: 142 Cost fn : Min 21.448163 Max 431.861364 CPU: 1.147 > Cycle: 143 Cost fn : Min 21.448163 Max 222.566395 CPU: 1.155 > Cycle: 144 Cost fn : Min 21.448163 Max 169.304734 CPU: 1.163 > Cycle: 145 Cost fn : Min 21.448163 Max 6454.063329 CPU: 1.171 > Cycle: 146 Cost fn : Min 21.448163 Max 114.694914 CPU: 1.179 > Cycle: 147 Cost fn : Min 21.421249 Max 360.005788 CPU: 1.187 > Cycle: 148 Cost fn : Min 21.421249 Max 137.039553 CPU: 1.194 > Cycle: 149 Cost fn : Min 21.399321 Max 63.253824 CPU: 1.202 > Cycle: 150 Cost fn : Min 21.399321 Max 271.717010 CPU: 1.210 > Cycle: 151 Cost fn : Min 21.399321 Max 475.195076 CPU: 1.217 > Cycle: 152 Cost fn : Min 21.399321 Max 104.606363 CPU: 1.225 > Cycle: 153 Cost fn : Min 21.399321 Max 4536.291597 CPU: 1.233 > Cycle: 154 Cost fn : Min 21.397912 Max 166.642481 CPU: 1.241 > Cycle: 155 Cost fn : Min 21.397912 Max 148.952600 CPU: 1.248 > Cycle: 156 Cost fn : Min 21.397912 Max 1068.518974 CPU: 1.256 > Cycle: 157 Cost fn : Min 21.397912 Max 3945.345558 CPU: 1.264 > Cycle: 158 Cost fn : Min 21.397912 Max 631.639473 CPU: 1.272 > Cycle: 159 Cost fn : Min 21.397912 Max 1973.220605 CPU: 1.280 > Cycle: 160 Cost fn : Min 21.397912 Max 112.013890 CPU: 1.288 > Cycle: 161 Cost fn : Min 21.397912 Max 226.420049 CPU: 1.296 > Cycle: 162 Cost fn : Min 21.397912 Max 228.031483 CPU: 1.304 > Cycle: 163 Cost fn : Min 21.397912 Max 2949.238933 CPU: 1.312 > Cycle: 164 Cost fn : Min 21.397912 Max 84.769123 CPU: 1.320 > Cycle: 165 Cost fn : Min 21.397912 Max 235.955413 CPU: 1.329 > Cycle: 166 Cost fn : Min 21.397912 Max 481.208010 CPU: 1.337 > Cycle: 167 Cost fn : Min 21.397912 Max 1407.455408 CPU: 1.345 > Cycle: 168 Cost fn : Min 21.397912 Max 198.857203 CPU: 1.353 > Cycle: 169 Cost fn : Min 21.397912 Max 97.042623 CPU: 1.360 > Cycle: 170 Cost fn : Min 21.397912 Max 148.637698 CPU: 1.369 > Cycle: 171 Cost fn : Min 21.397912 Max 9748.679482 CPU: 1.377 > Cycle: 172 Cost fn : Min 21.397912 Max 214.122606 CPU: 1.385 > Cycle: 173 Cost fn : Min 21.397912 Max 95.948520 CPU: 1.393 > Cycle: 174 Cost fn : Min 21.383720 Max 2776.076447 CPU: 1.401 > Cycle: 175 Cost fn : Min 21.383720 Max 7488.572435 CPU: 1.409 > Cycle: 176 Cost fn : Min 21.383720 Max 3556.300734 CPU: 1.417 > Cycle: 177 Cost fn : Min 21.383720 Max 549.638048 CPU: 1.424 > Cycle: 178 Cost fn : Min 21.383720 Max 77.990802 CPU: 1.432 > Cycle: 179 Cost fn : Min 21.383720 Max 90.702184 CPU: 1.440 > Cycle: 180 Cost fn : Min 21.383720 Max 2097.380396 CPU: 1.448 > Cycle: 181 Cost fn : Min 21.383720 Max 203.181926 CPU: 1.456 > Cycle: 182 Cost fn : Min 21.383720 Max 192.729364 CPU: 1.464 > Cycle: 183 Cost fn : Min 21.383720 Max 3369.477315 CPU: 1.472 > Cycle: 184 Cost fn : Min 21.383720 Max 521.241720 CPU: 1.480 > Cycle: 185 Cost fn : Min 21.383720 Max 159.964021 CPU: 1.488 > Cycle: 186 Cost fn : Min 21.383720 Max 170.167131 CPU: 1.496 > Cycle: 187 Cost fn : Min 21.383720 Max 2926.253229 CPU: 1.504 > Cycle: 188 Cost fn : Min 21.383720 Max 96.814528 CPU: 1.511 > Cycle: 189 Cost fn : Min 21.383720 Max 312.180167 CPU: 1.519 > Cycle: 190 Cost fn : Min 21.383720 Max 3332.614900 CPU: 1.527 > Cycle: 191 Cost fn : Min 21.383720 Max 1062.527825 CPU: 1.535 > Cycle: 192 Cost fn : Min 21.383720 Max 95.849024 CPU: 1.543 > Cycle: 193 Cost fn : Min 21.383720 Max 844.419017 CPU: 1.551 > Cycle: 194 Cost fn : Min 21.383720 Max 501.145985 CPU: 1.559 > Cycle: 195 Cost fn : Min 21.383720 Max 860.859973 CPU: 1.567 > Cycle: 196 Cost fn : Min 21.383720 Max 377.854027 CPU: 1.575 > Cycle: 197 Cost fn : Min 21.383720 Max 219.997755 CPU: 1.583 > Cycle: 198 Cost fn : Min 21.383720 Max 1589.635614 CPU: 1.591 > Cycle: 199 Cost fn : Min 21.383720 Max 3518.810487 CPU: 1.598 > Cycle: 200 Cost fn : Min 21.383720 Max 68.929602 CPU: 1.606 > Cycle: 201 Cost fn : Min 21.383720 Max 150.866585 CPU: 1.614 > Cycle: 202 Cost fn : Min 21.383720 Max 1228.532521 CPU: 1.622 > Cycle: 203 Cost fn : Min 21.383720 Max 68.947141 CPU: 1.630 > Cycle: 204 Cost fn : Min 21.383720 Max 92.527891 CPU: 1.638 > Cycle: 205 Cost fn : Min 21.383720 Max 2144.397240 CPU: 1.646 > Cycle: 206 Cost fn : Min 21.383720 Max 133.150408 CPU: 1.654 > Cycle: 207 Cost fn : Min 21.383720 Max 212.898223 CPU: 1.662 > Cycle: 208 Cost fn : Min 21.383720 Max 2724.451778 CPU: 1.670 > Cycle: 209 Cost fn : Min 21.383720 Max 129.930637 CPU: 1.678 > Cycle: 210 Cost fn : Min 21.383720 Max 171.807120 CPU: 1.686 > Cycle: 211 Cost fn : Min 21.383720 Max 112.399176 CPU: 1.694 > Cycle: 212 Cost fn : Min 21.383720 Max 210.773158 CPU: 1.701 > Cycle: 213 Cost fn : Min 21.383720 Max 2145.837345 CPU: 1.709 > Cycle: 214 Cost fn : Min 21.383720 Max 1956.555975 CPU: 1.717 > Cycle: 215 Cost fn : Min 21.383720 Max 1103.134901 CPU: 1.725 > Cycle: 216 Cost fn : Min 21.383720 Max 1027.857865 CPU: 1.733 > Cycle: 217 Cost fn : Min 21.383720 Max 6209.757584 CPU: 1.741 > Cycle: 218 Cost fn : Min 21.383720 Max 1177.034458 CPU: 1.749 > Cycle: 219 Cost fn : Min 21.383720 Max 688.661544 CPU: 1.757 > Cycle: 220 Cost fn : Min 21.381291 Max 990.479666 CPU: 1.765 > Cycle: 221 Cost fn : Min 21.381291 Max 2914.226147 CPU: 1.773 > Cycle: 222 Cost fn : Min 21.381291 Max 123.797322 CPU: 1.781 > Cycle: 223 Cost fn : Min 21.381291 Max 5357.718456 CPU: 1.789 > Cycle: 224 Cost fn : Min 21.381291 Max 145.845955 CPU: 1.797 > Cycle: 225 Cost fn : Min 21.381291 Max 84.158536 CPU: 1.805 > Cycle: 226 Cost fn : Min 21.381291 Max 4599.060761 CPU: 1.813 > Cycle: 227 Cost fn : Min 21.381291 Max 99.437283 CPU: 1.821 > Cycle: 228 Cost fn : Min 21.381291 Max 743.424037 CPU: 1.829 > Cycle: 229 Cost fn : Min 21.381291 Max 1396.410130 CPU: 1.837 > Cycle: 230 Cost fn : Min 21.381291 Max 83.050355 CPU: 1.844 > Cycle: 231 Cost fn : Min 21.381291 Max 2323.234053 CPU: 1.852 > Cycle: 232 Cost fn : Min 21.381291 Max 4262.115546 CPU: 1.860 > Cycle: 233 Cost fn : Min 21.381291 Max 481.689986 CPU: 1.868 > Cycle: 234 Cost fn : Min 21.381291 Max 100.571525 CPU: 1.876 > Cycle: 235 Cost fn : Min 21.381291 Max 144.255324 CPU: 1.884 > Cycle: 236 Cost fn : Min 21.381291 Max 68.318899 CPU: 1.892 > Cycle: 237 Cost fn : Min 21.381291 Max 306.442025 CPU: 1.900 > Cycle: 238 Cost fn : Min 21.381291 Max 265.458603 CPU: 1.908 > Cycle: 239 Cost fn : Min 21.381291 Max 3142.759800 CPU: 1.916 > Cycle: 240 Cost fn : Min 21.381291 Max 2577.244797 CPU: 1.924 > Cycle: 241 Cost fn : Min 21.381291 Max 67.651738 CPU: 1.932 > Cycle: 242 Cost fn : Min 21.381291 Max 250.555532 CPU: 1.940 > Cycle: 243 Cost fn : Min 21.381291 Max 79.833682 CPU: 1.948 > Cycle: 244 Cost fn : Min 21.381291 Max 5803.939767 CPU: 1.956 > Cycle: 245 Cost fn : Min 21.381291 Max 122.192619 CPU: 1.964 > Cycle: 246 Cost fn : Min 21.381291 Max 98.146492 CPU: 1.972 > Cycle: 247 Cost fn : Min 21.381291 Max 169.448515 CPU: 1.980 > Cycle: 248 Cost fn : Min 21.381291 Max 116.012063 CPU: 1.988 > Cycle: 249 Cost fn : Min 21.381291 Max 711.054613 CPU: 1.995 > Cycle: 250 Cost fn : Min 21.381291 Max 116.195878 CPU: 2.003 > Cycle: 251 Cost fn : Min 21.381291 Max 69.250554 CPU: 2.011 > Cycle: 252 Cost fn : Min 21.381291 Max 79.873415 CPU: 2.019 > Cycle: 253 Cost fn : Min 21.381291 Max 184.402533 CPU: 2.027 > Cycle: 254 Cost fn : Min 21.381291 Max 180.595791 CPU: 2.034 > Cycle: 255 Cost fn : Min 21.381291 Max 3711.657576 CPU: 2.042 > Cycle: 256 Cost fn : Min 21.381291 Max 106.803815 CPU: 2.050 > Cycle: 257 Cost fn : Min 21.381291 Max 98.086045 CPU: 2.058 > Cycle: 258 Cost fn : Min 21.381291 Max 71.172824 CPU: 2.067 > Cycle: 259 Cost fn : Min 21.381291 Max 760.484568 CPU: 2.075 > Cycle: 260 Cost fn : Min 21.381291 Max 11379.238013 CPU: 2.083 > Cycle: 261 Cost fn : Min 21.381291 Max 826.957081 CPU: 2.092 > Cycle: 262 Cost fn : Min 21.381291 Max 274.158617 CPU: 2.100 > Cycle: 263 Cost fn : Min 21.381291 Max 265.510323 CPU: 2.108 > Cycle: 264 Cost fn : Min 21.381291 Max 481.399115 CPU: 2.115 > Cycle: 265 Cost fn : Min 21.381291 Max 99.166015 CPU: 2.123 > Cycle: 266 Cost fn : Min 21.381291 Max 1137.098946 CPU: 2.131 > Cycle: 267 Cost fn : Min 21.381291 Max 140.160697 CPU: 2.139 > Cycle: 268 Cost fn : Min 21.381291 Max 2795.000440 CPU: 2.147 473,475c473,475 < Cycle: 269 Cost fn : Min 21.381291 Max 379.657124 CPU: 2.180 < Cycle: 270 Cost fn : Min 21.381291 Max 200.075055 CPU: 2.189 < Cycle: 271 Cost fn : Min 21.381291 Max 16913.396313 CPU: 2.202 --- > Cycle: 269 Cost fn : Min 21.381291 Max 379.657124 CPU: 2.156 > Cycle: 270 Cost fn : Min 21.381291 Max 200.075055 CPU: 2.164 > Cycle: 271 Cost fn : Min 21.381291 Max 16913.396313 CPU: 2.172 478,486c478,486 < Thus pmuta has also changed becoming 1.333333333333333E-002 < Cycle: 272 Cost fn : Min 21.381291 Max 2077.895254 CPU: 2.210 < Cycle: 273 Cost fn : Min 21.381291 Max 3626.663288 CPU: 2.219 < Cycle: 274 Cost fn : Min 21.381291 Max 120.354906 CPU: 2.227 < Cycle: 275 Cost fn : Min 21.381291 Max 407.148724 CPU: 2.234 < Cycle: 276 Cost fn : Min 21.381291 Max 74.662190 CPU: 2.243 < Cycle: 277 Cost fn : Min 21.381291 Max 31848.372972 CPU: 2.251 < Cycle: 278 Cost fn : Min 21.369219 Max 97.173908 CPU: 2.259 < Cycle: 279 Cost fn : Min 21.369219 Max 947.684962 CPU: 2.268 --- > Thus pmuta has also changed becoming 1.33333333333333342E-002 > Cycle: 272 Cost fn : Min 21.381291 Max 2077.895254 CPU: 2.181 > Cycle: 273 Cost fn : Min 21.381291 Max 3626.663288 CPU: 2.189 > Cycle: 274 Cost fn : Min 21.381291 Max 120.354906 CPU: 2.197 > Cycle: 275 Cost fn : Min 21.381291 Max 407.148724 CPU: 2.205 > Cycle: 276 Cost fn : Min 21.381291 Max 74.662190 CPU: 2.213 > Cycle: 277 Cost fn : Min 21.381291 Max 31848.372972 CPU: 2.221 > Cycle: 278 Cost fn : Min 21.369219 Max 97.173908 CPU: 2.229 > Cycle: 279 Cost fn : Min 21.369219 Max 947.684962 CPU: 2.237 489,497c489,497 < Thus pmuta has also changed becoming 1.111111111111111E-002 < Cycle: 280 Cost fn : Min 21.369219 Max 105.804763 CPU: 2.277 < Cycle: 281 Cost fn : Min 21.369219 Max 126.899245 CPU: 2.285 < Cycle: 282 Cost fn : Min 21.369219 Max 392.421724 CPU: 2.293 < Cycle: 283 Cost fn : Min 21.369219 Max 187.996221 CPU: 2.300 < Cycle: 284 Cost fn : Min 21.369219 Max 175.748516 CPU: 2.308 < Cycle: 285 Cost fn : Min 21.369219 Max 146.102474 CPU: 2.315 < Cycle: 286 Cost fn : Min 21.359165 Max 561.343788 CPU: 2.323 < Cycle: 287 Cost fn : Min 21.359165 Max 3491.332833 CPU: 2.331 --- > Thus pmuta has also changed becoming 1.11111111111111115E-002 > Cycle: 280 Cost fn : Min 21.369219 Max 105.804763 CPU: 2.245 > Cycle: 281 Cost fn : Min 21.369219 Max 126.899245 CPU: 2.253 > Cycle: 282 Cost fn : Min 21.369219 Max 392.421724 CPU: 2.261 > Cycle: 283 Cost fn : Min 21.369219 Max 187.996221 CPU: 2.269 > Cycle: 284 Cost fn : Min 21.369219 Max 175.748516 CPU: 2.276 > Cycle: 285 Cost fn : Min 21.369219 Max 146.102474 CPU: 2.284 > Cycle: 286 Cost fn : Min 21.359165 Max 561.343788 CPU: 2.292 > Cycle: 287 Cost fn : Min 21.359165 Max 3491.332833 CPU: 2.300 500,508c500,508 < Thus pmuta has also changed becoming 9.523809523809525E-003 < Cycle: 288 Cost fn : Min 21.359165 Max 2998.750910 CPU: 2.338 < Cycle: 289 Cost fn : Min 21.359165 Max 3776.049279 CPU: 2.346 < Cycle: 290 Cost fn : Min 21.359165 Max 617.909201 CPU: 2.353 < Cycle: 291 Cost fn : Min 21.359165 Max 119.586311 CPU: 2.361 < Cycle: 292 Cost fn : Min 21.311293 Max 1390.158025 CPU: 2.369 < Cycle: 293 Cost fn : Min 21.311293 Max 199.512016 CPU: 2.376 < Cycle: 294 Cost fn : Min 21.311293 Max 949.104329 CPU: 2.384 < Cycle: 295 Cost fn : Min 21.311293 Max 225.183829 CPU: 2.391 --- > Thus pmuta has also changed becoming 9.52380952380952467E-003 > Cycle: 288 Cost fn : Min 21.359165 Max 2998.750910 CPU: 2.309 > Cycle: 289 Cost fn : Min 21.359165 Max 3776.049279 CPU: 2.317 > Cycle: 290 Cost fn : Min 21.359165 Max 617.909201 CPU: 2.326 > Cycle: 291 Cost fn : Min 21.359165 Max 119.586311 CPU: 2.334 > Cycle: 292 Cost fn : Min 21.311293 Max 1390.158025 CPU: 2.342 > Cycle: 293 Cost fn : Min 21.311293 Max 199.512016 CPU: 2.350 > Cycle: 294 Cost fn : Min 21.311293 Max 949.104329 CPU: 2.358 > Cycle: 295 Cost fn : Min 21.311293 Max 225.183829 CPU: 2.366 511,516c511,516 < Thus pmuta has also changed becoming 8.333333333333333E-003 < Cycle: 296 Cost fn : Min 21.311293 Max 102.186631 CPU: 2.399 < Cycle: 297 Cost fn : Min 21.311293 Max 1287.282441 CPU: 2.407 < Cycle: 298 Cost fn : Min 21.311293 Max 2745.062542 CPU: 2.414 < Cycle: 299 Cost fn : Min 21.311293 Max 633.292248 CPU: 2.422 < Cycle: 300 Cost fn : Min 21.311293 Max 1297.636807 CPU: 2.430 --- > Thus pmuta has also changed becoming 8.33333333333333322E-003 > Cycle: 296 Cost fn : Min 21.311293 Max 102.186631 CPU: 2.374 > Cycle: 297 Cost fn : Min 21.311293 Max 1287.282441 CPU: 2.382 > Cycle: 298 Cost fn : Min 21.311293 Max 2745.062542 CPU: 2.390 > Cycle: 299 Cost fn : Min 21.311293 Max 633.292248 CPU: 2.397 > Cycle: 300 Cost fn : Min 21.311293 Max 1297.636807 CPU: 2.405 546c546 < Time for Global Optimiser = 2.4300 seconds --- > Time for Global Optimiser = 2.4018 seconds 584,672c584,651 < Cycle: 0 Energy: 8275.016148 Gnorm: 12319.399116 CPU: 2.493 < Cycle: 1 Energy: 3893.499772 Gnorm: 6031.497930 CPU: 2.496 < Cycle: 2 Energy: 2295.032964 Gnorm: 2936.532614 CPU: 2.496 < Cycle: 3 Energy: 1475.423046 Gnorm: 1878.555855 CPU: 2.496 < Cycle: 4 Energy: 1011.286117 Gnorm: 1262.280577 CPU: 2.497 < Cycle: 5 Energy: 654.451185 Gnorm: 841.491152 CPU: 2.497 < Cycle: 6 Energy: 433.786716 Gnorm: 567.715813 CPU: 2.498 < Cycle: 7 Energy: 241.009331 Gnorm: 370.734238 CPU: 2.498 < Cycle: 8 Energy: 74.622505 Gnorm: 215.828825 CPU: 2.499 < Cycle: 9 Energy: -162.187328 Gnorm: 17.087151 CPU: 2.499 < Cycle: 10 Energy: -172.116152 Gnorm: 12.310442 CPU: 2.500 < Cycle: 11 Energy: -181.229959 Gnorm: 9.063246 CPU: 2.500 < Cycle: 12 Energy: -186.597558 Gnorm: 5.848900 CPU: 2.500 < Cycle: 13 Energy: -189.261510 Gnorm: 3.402373 CPU: 2.501 < Cycle: 14 Energy: -191.084251 Gnorm: 5.273248 CPU: 2.501 < Cycle: 15 Energy: -195.129219 Gnorm: 1.427950 CPU: 2.501 < Cycle: 16 Energy: -195.302921 Gnorm: 0.978171 CPU: 2.502 < Cycle: 17 Energy: -195.481662 Gnorm: 0.868580 CPU: 2.502 < Cycle: 18 Energy: -195.621652 Gnorm: 1.204526 CPU: 2.502 < Cycle: 19 Energy: -195.952339 Gnorm: 1.955919 CPU: 2.503 < Cycle: 20 Energy: -196.310699 Gnorm: 1.489700 CPU: 2.503 < Cycle: 21 Energy: -197.080904 Gnorm: 3.125394 CPU: 2.503 < Cycle: 22 Energy: -198.053795 Gnorm: 2.473694 CPU: 2.504 < Cycle: 23 Energy: -201.066399 Gnorm: 4.643274 CPU: 2.504 < Cycle: 24 Energy: -202.603308 Gnorm: 3.577692 CPU: 2.504 < Cycle: 25 Energy: -204.124399 Gnorm: 2.163911 CPU: 2.505 < Cycle: 26 Energy: -205.153518 Gnorm: 1.425750 CPU: 2.505 < Cycle: 27 Energy: -205.398734 Gnorm: 0.818986 CPU: 2.505 < Cycle: 28 Energy: -205.597042 Gnorm: 0.918341 CPU: 2.505 < Cycle: 29 Energy: -205.814686 Gnorm: 0.770907 CPU: 2.506 < Cycle: 30 Energy: -205.903932 Gnorm: 0.602668 CPU: 2.506 < Cycle: 31 Energy: -205.991502 Gnorm: 0.623062 CPU: 2.506 < Cycle: 32 Energy: -206.271694 Gnorm: 0.804006 CPU: 2.507 < Cycle: 33 Energy: -206.799618 Gnorm: 1.312849 CPU: 2.507 < Cycle: 34 Energy: -207.546110 Gnorm: 1.216272 CPU: 2.507 < Cycle: 35 Energy: -207.829937 Gnorm: 1.049017 CPU: 2.508 < Cycle: 36 Energy: -208.038339 Gnorm: 0.581100 CPU: 2.508 < Cycle: 37 Energy: -208.087643 Gnorm: 0.410904 CPU: 2.508 < Cycle: 38 Energy: -208.141581 Gnorm: 0.257567 CPU: 2.509 < Cycle: 39 Energy: -208.154719 Gnorm: 0.200425 CPU: 2.509 < Cycle: 40 Energy: -208.159387 Gnorm: 0.115745 CPU: 2.509 < Cycle: 41 Energy: -208.164173 Gnorm: 0.133443 CPU: 2.509 < Cycle: 42 Energy: -208.167873 Gnorm: 0.130418 CPU: 2.510 < Cycle: 43 Energy: -208.198397 Gnorm: 0.416158 CPU: 2.510 < Cycle: 44 Energy: -208.387900 Gnorm: 1.146350 CPU: 2.511 < Cycle: 45 Energy: -209.569377 Gnorm: 2.354811 CPU: 2.511 < Cycle: 46 Energy: -213.550272 Gnorm: 2.983282 CPU: 2.512 < Cycle: 47 Energy: -216.688168 Gnorm: 1.641872 CPU: 2.512 < Cycle: 48 Energy: -217.782315 Gnorm: 0.274948 CPU: 2.512 < Cycle: 49 Energy: -217.821322 Gnorm: 0.460701 CPU: 2.513 < Cycle: 50 Energy: -217.850854 Gnorm: 0.302767 CPU: 2.513 < Cycle: 51 Energy: -217.941675 Gnorm: 0.337180 CPU: 2.513 < Cycle: 52 Energy: -218.030735 Gnorm: 0.550670 CPU: 2.514 < Cycle: 53 Energy: -218.143852 Gnorm: 0.673329 CPU: 2.514 < Cycle: 54 Energy: -218.272915 Gnorm: 0.637397 CPU: 2.514 < Cycle: 55 Energy: -218.515506 Gnorm: 0.713116 CPU: 2.515 < Cycle: 56 Energy: -218.617591 Gnorm: 0.462212 CPU: 2.515 < Cycle: 57 Energy: -218.685976 Gnorm: 0.445292 CPU: 2.515 < Cycle: 58 Energy: -218.715993 Gnorm: 0.180646 CPU: 2.516 < Cycle: 59 Energy: -218.722966 Gnorm: 0.089093 CPU: 2.516 < Cycle: 60 Energy: -218.724863 Gnorm: 0.096718 CPU: 2.516 < Cycle: 61 Energy: -218.730500 Gnorm: 0.136677 CPU: 2.517 < Cycle: 62 Energy: -218.743147 Gnorm: 0.106106 CPU: 2.517 < Cycle: 63 Energy: -218.753733 Gnorm: 0.192132 CPU: 2.517 < Cycle: 64 Energy: -218.789874 Gnorm: 0.265392 CPU: 2.518 < Cycle: 65 Energy: -218.815360 Gnorm: 0.356613 CPU: 2.518 < Cycle: 66 Energy: -218.912646 Gnorm: 0.732467 CPU: 2.518 < Cycle: 67 Energy: -219.257105 Gnorm: 0.834040 CPU: 2.519 < Cycle: 68 Energy: -219.984924 Gnorm: 1.027545 CPU: 2.519 < Cycle: 69 Energy: -220.953177 Gnorm: 0.886704 CPU: 2.519 < Cycle: 70 Energy: -221.120873 Gnorm: 0.714155 CPU: 2.520 < Cycle: 71 Energy: -221.361831 Gnorm: 0.773223 CPU: 2.520 < Cycle: 72 Energy: -221.522609 Gnorm: 0.394259 CPU: 2.520 < Cycle: 73 Energy: -221.560292 Gnorm: 0.100014 CPU: 2.521 < Cycle: 74 Energy: -221.562266 Gnorm: 0.054670 CPU: 2.521 < Cycle: 75 Energy: -221.563397 Gnorm: 0.031517 CPU: 2.521 < Cycle: 76 Energy: -221.563878 Gnorm: 0.032419 CPU: 2.521 < Cycle: 77 Energy: -221.564169 Gnorm: 0.015923 CPU: 2.522 < Cycle: 78 Energy: -221.564242 Gnorm: 0.010030 CPU: 2.522 < Cycle: 79 Energy: -221.564263 Gnorm: 0.004057 CPU: 2.522 < Cycle: 80 Energy: -221.564266 Gnorm: 0.002915 CPU: 2.523 < Cycle: 81 Energy: -221.564269 Gnorm: 0.002080 CPU: 2.523 < Cycle: 82 Energy: -221.564271 Gnorm: 0.001743 CPU: 2.523 < Cycle: 83 Energy: -221.564272 Gnorm: 0.001430 CPU: 2.523 < Cycle: 84 Energy: -221.564273 Gnorm: 0.001340 CPU: 2.524 < Cycle: 85 Energy: -221.564274 Gnorm: 0.001261 CPU: 2.524 < Cycle: 86 Energy: -221.564274 Gnorm: 0.001187 CPU: 2.524 < Cycle: 87 Energy: -221.564275 Gnorm: 0.001111 CPU: 2.524 < Cycle: 88 Energy: -221.564275 Gnorm: 0.001033 CPU: 2.525 --- > Cycle: 0 Energy: 8275.016148 Gnorm: 12319.399116 CPU: 2.403 > Cycle: 1 Energy: 3893.499772 Gnorm: 6031.497930 CPU: 2.405 > Cycle: 2 Energy: 2295.032964 Gnorm: 2936.532614 CPU: 2.407 > Cycle: 3 Energy: 1475.423046 Gnorm: 1878.555855 CPU: 2.408 > Cycle: 4 Energy: 1011.286117 Gnorm: 1262.280577 CPU: 2.410 > Cycle: 5 Energy: 654.451185 Gnorm: 841.491152 CPU: 2.411 > Cycle: 6 Energy: 433.786716 Gnorm: 567.715813 CPU: 2.413 > Cycle: 7 Energy: 241.009331 Gnorm: 370.734238 CPU: 2.415 > Cycle: 8 Energy: 74.622505 Gnorm: 215.828825 CPU: 2.417 > Cycle: 9 Energy: -162.187328 Gnorm: 17.087151 CPU: 2.419 > Cycle: 10 Energy: -172.116152 Gnorm: 12.310442 CPU: 2.420 > Cycle: 11 Energy: -181.229959 Gnorm: 9.063246 CPU: 2.421 > Cycle: 12 Energy: -186.597558 Gnorm: 5.848900 CPU: 2.423 > Cycle: 13 Energy: -189.261510 Gnorm: 3.402373 CPU: 2.424 > Cycle: 14 Energy: -191.084251 Gnorm: 5.273248 CPU: 2.425 > Cycle: 15 Energy: -195.129219 Gnorm: 1.427950 CPU: 2.426 > Cycle: 16 Energy: -195.302921 Gnorm: 0.978171 CPU: 2.427 > Cycle: 17 Energy: -195.481662 Gnorm: 0.868580 CPU: 2.428 > Cycle: 18 Energy: -195.621652 Gnorm: 1.204526 CPU: 2.429 > Cycle: 19 Energy: -195.952339 Gnorm: 1.955919 CPU: 2.431 > Cycle: 20 Energy: -196.310699 Gnorm: 1.489700 CPU: 2.432 > Cycle: 21 Energy: -197.080904 Gnorm: 3.125394 CPU: 2.433 > Cycle: 22 Energy: -198.053795 Gnorm: 2.473694 CPU: 2.434 > Cycle: 23 Energy: -201.066399 Gnorm: 4.643274 CPU: 2.436 > Cycle: 24 Energy: -202.603308 Gnorm: 3.577692 CPU: 2.437 > Cycle: 25 Energy: -204.124399 Gnorm: 2.163911 CPU: 2.438 > Cycle: 26 Energy: -205.153518 Gnorm: 1.425750 CPU: 2.439 > Cycle: 27 Energy: -205.398734 Gnorm: 0.818986 CPU: 2.440 > Cycle: 28 Energy: -205.597042 Gnorm: 0.918341 CPU: 2.441 > Cycle: 29 Energy: -205.814686 Gnorm: 0.770907 CPU: 2.442 > Cycle: 30 Energy: -205.903932 Gnorm: 0.602668 CPU: 2.443 > Cycle: 31 Energy: -205.991502 Gnorm: 0.623063 CPU: 2.444 > Cycle: 32 Energy: -206.271696 Gnorm: 0.804012 CPU: 2.446 > Cycle: 33 Energy: -206.799646 Gnorm: 1.312891 CPU: 2.447 > Cycle: 34 Energy: -207.546305 Gnorm: 1.216663 CPU: 2.448 > Cycle: 35 Energy: -207.830637 Gnorm: 1.051860 CPU: 2.449 > Cycle: 36 Energy: -208.041697 Gnorm: 0.598717 CPU: 2.450 > Cycle: 37 Energy: -208.098375 Gnorm: 0.502046 CPU: 2.451 > Cycle: 38 Energy: -208.310240 Gnorm: 1.049364 CPU: 2.453 > Cycle: 39 Energy: -209.997584 Gnorm: 2.955141 CPU: 2.455 > Cycle: 40 Energy: -216.132563 Gnorm: 3.126906 CPU: 2.457 > Cycle: 41 Energy: -217.394479 Gnorm: 1.166603 CPU: 2.458 > Cycle: 42 Energy: -217.731929 Gnorm: 0.594385 CPU: 2.459 > Cycle: 43 Energy: -217.782989 Gnorm: 0.270204 CPU: 2.460 > Cycle: 44 Energy: -217.839365 Gnorm: 0.470341 CPU: 2.462 > Cycle: 45 Energy: -218.064683 Gnorm: 0.568492 CPU: 2.463 > Cycle: 46 Energy: -218.486287 Gnorm: 0.927096 CPU: 2.465 > Cycle: 47 Energy: -219.274415 Gnorm: 1.194700 CPU: 2.466 > Cycle: 48 Energy: -220.137076 Gnorm: 1.275273 CPU: 2.467 > Cycle: 49 Energy: -220.714371 Gnorm: 1.121080 CPU: 2.468 > Cycle: 50 Energy: -221.066000 Gnorm: 0.756550 CPU: 2.469 > Cycle: 51 Energy: -221.295428 Gnorm: 0.641371 CPU: 2.470 > Cycle: 52 Energy: -221.533877 Gnorm: 0.224471 CPU: 2.472 > Cycle: 53 Energy: -221.539205 Gnorm: 0.151228 CPU: 2.473 > Cycle: 54 Energy: -221.551470 Gnorm: 0.125913 CPU: 2.474 > Cycle: 55 Energy: -221.557496 Gnorm: 0.140668 CPU: 2.475 > Cycle: 56 Energy: -221.563575 Gnorm: 0.066628 CPU: 2.476 > Cycle: 57 Energy: -221.564174 Gnorm: 0.015059 CPU: 2.477 > Cycle: 58 Energy: -221.564232 Gnorm: 0.010175 CPU: 2.478 > Cycle: 59 Energy: -221.564252 Gnorm: 0.005069 CPU: 2.479 > Cycle: 60 Energy: -221.564260 Gnorm: 0.003741 CPU: 2.480 > Cycle: 61 Energy: -221.564265 Gnorm: 0.003105 CPU: 2.481 > Cycle: 62 Energy: -221.564269 Gnorm: 0.002425 CPU: 2.482 > Cycle: 63 Energy: -221.564271 Gnorm: 0.002012 CPU: 2.483 > Cycle: 64 Energy: -221.564273 Gnorm: 0.001725 CPU: 2.484 > Cycle: 65 Energy: -221.564274 Gnorm: 0.001477 CPU: 2.485 > Cycle: 66 Energy: -221.564275 Gnorm: 0.001271 CPU: 2.486 > Cycle: 67 Energy: -221.564276 Gnorm: 0.001111 CPU: 2.487 678,679c657,658 < Final energy = -221.56427585 eV < Final Gnorm = 0.00095879 --- > Final energy = -221.56427635 eV > Final Gnorm = 0.00098461 684,687c663,666 < Interatomic potentials = 68.00484416 eV < Monopole - monopole (real) = -85.83098252 eV < Monopole - monopole (recip)= -203.73813749 eV < Monopole - monopole (total)= -289.56912001 eV --- > Interatomic potentials = 68.00484427 eV > Monopole - monopole (real) = -85.83098291 eV > Monopole - monopole (recip)= -203.73813770 eV > Monopole - monopole (total)= -289.56912062 eV 689c668 < Total lattice energy = -221.56427585 eV --- > Total lattice energy = -221.56427635 eV 701,705c680,684 < 2 Ti2 c 0.499996 0.500002 0.499757 0.000000 < 3 O1 c 0.690220 0.690218 0.999750 0.000000 < 4 O2 c 0.309759 0.309794 0.999749 0.000000 < 5 O3 c 0.190219 0.809796 0.499825 0.000000 < 6 O4 c 0.809764 0.190214 0.499827 0.000000 --- > 2 Ti2 c 0.499998 0.499989 0.500211 0.000000 > 3 O1 c 0.309802 0.690215 0.000211 0.000000 > 4 O2 c 0.690186 0.309727 0.000225 0.000000 > 5 O3 c 0.190190 0.190224 0.500155 0.000000 > 6 O4 c 0.809799 0.809729 0.500151 0.000000 715,719c694,698 < 2 Ti2 c -0.000336 0.000184 -0.006551 0.000000 < 3 O1 c 0.001422 0.001481 -0.006738 0.000000 < 4 O2 c -0.003242 -0.000416 -0.006767 0.000000 < 5 O3 c -0.001701 0.002789 -0.004753 0.000000 < 6 O4 c 0.000192 -0.001869 -0.004570 0.000000 --- > 2 Ti2 c -0.000208 -0.000940 0.005602 0.000000 > 3 O1 c 0.003149 -0.002503 0.005264 0.000000 > 4 O2 c -0.004520 -0.002517 0.006407 0.000000 > 5 O3 c -0.000638 0.001772 0.004374 0.000000 > 6 O4 c -0.000622 -0.005892 0.004042 0.000000 721c700 < Maximum abs 0.003242 0.002789 0.006767 0.000000 --- > Maximum abs 0.004520 0.005892 0.006407 0.000000 725c704 < Time to end of optimisation = 2.5259 seconds --- > Time to end of optimisation = 2.4888 seconds 736,739c715,718 < Interatomic potentials = 68.00484416 eV < Monopole - monopole (real) = -85.83098252 eV < Monopole - monopole (recip)= -203.73813749 eV < Monopole - monopole (total)= -289.56912001 eV --- > Interatomic potentials = 68.00484427 eV > Monopole - monopole (real) = -85.83098291 eV > Monopole - monopole (recip)= -203.73813770 eV > Monopole - monopole (total)= -289.56912062 eV 741c720 < Total lattice energy = -221.56427585 eV --- > Total lattice energy = -221.56427635 eV 763c742 < Cycle: 0 Energy: -221.564276 Gnorm: 0.000959 CPU: 2.527 --- > Cycle: 0 Energy: -221.564276 Gnorm: 0.000985 CPU: 2.489 769,770c748,749 < Final energy = -221.56427585 eV < Final Gnorm = 0.00095879 --- > Final energy = -221.56427635 eV > Final Gnorm = 0.00098461 775,778c754,757 < Interatomic potentials = 68.00484416 eV < Monopole - monopole (real) = -85.83098252 eV < Monopole - monopole (recip)= -203.73813749 eV < Monopole - monopole (total)= -289.56912001 eV --- > Interatomic potentials = 68.00484427 eV > Monopole - monopole (real) = -85.83098291 eV > Monopole - monopole (recip)= -203.73813770 eV > Monopole - monopole (total)= -289.56912062 eV 780c759 < Total lattice energy = -221.56427585 eV --- > Total lattice energy = -221.56427635 eV 792,796c771,775 < 2 Ti2 c 0.499996 0.500002 0.499757 0.000000 < 3 O1 c 0.690220 0.690218 0.999750 0.000000 < 4 O2 c 0.309759 0.309794 0.999749 0.000000 < 5 O3 c 0.190219 0.809796 0.499825 0.000000 < 6 O4 c 0.809764 0.190214 0.499827 0.000000 --- > 2 Ti2 c 0.499998 0.499989 0.500211 0.000000 > 3 O1 c 0.309802 0.690215 0.000211 0.000000 > 4 O2 c 0.690186 0.309727 0.000225 0.000000 > 5 O3 c 0.190190 0.190224 0.500155 0.000000 > 6 O4 c 0.809799 0.809729 0.500151 0.000000 806,810c785,789 < 2 Ti2 c -0.000336 0.000184 -0.006551 0.000000 < 3 O1 c 0.001422 0.001481 -0.006738 0.000000 < 4 O2 c -0.003242 -0.000416 -0.006767 0.000000 < 5 O3 c -0.001701 0.002789 -0.004753 0.000000 < 6 O4 c 0.000192 -0.001869 -0.004570 0.000000 --- > 2 Ti2 c -0.000208 -0.000940 0.005602 0.000000 > 3 O1 c 0.003149 -0.002503 0.005264 0.000000 > 4 O2 c -0.004520 -0.002517 0.006407 0.000000 > 5 O3 c -0.000638 0.001772 0.004374 0.000000 > 6 O4 c -0.000622 -0.005892 0.004042 0.000000 812c791 < Maximum abs 0.003242 0.002789 0.006767 0.000000 --- > Maximum abs 0.004520 0.005892 0.006407 0.000000 816c795 < Time to end of optimisation = 2.5276 seconds --- > Time to end of optimisation = 2.4899 seconds 860,867c839,846 < Thus pmuta has also changed becoming 7.575757575757576E-003 < Cycle: 1 Cost fn : Min 252.937699 Max 4039.478943 CPU: 2.688 < Cycle: 2 Cost fn : Min 252.937699 Max 910.675436 CPU: 2.721 < Cycle: 3 Cost fn : Min 225.893481 Max 2743.877342 CPU: 2.749 < Cycle: 4 Cost fn : Min 225.893481 Max 1053.753955 CPU: 2.777 < Cycle: 5 Cost fn : Min 225.893481 Max 9455.097843 CPU: 2.805 < Cycle: 6 Cost fn : Min 225.893481 Max 12726.785366 CPU: 2.833 < Cycle: 7 Cost fn : Min 225.893481 Max 817.294284 CPU: 2.861 --- > Thus pmuta has also changed becoming 7.57575757575757597E-003 > Cycle: 1 Cost fn : Min 252.937699 Max 4039.478943 CPU: 2.549 > Cycle: 2 Cost fn : Min 252.937699 Max 910.675436 CPU: 2.577 > Cycle: 3 Cost fn : Min 225.893481 Max 2743.877342 CPU: 2.605 > Cycle: 4 Cost fn : Min 225.893481 Max 1053.753955 CPU: 2.632 > Cycle: 5 Cost fn : Min 225.893481 Max 9455.097843 CPU: 2.660 > Cycle: 6 Cost fn : Min 225.893481 Max 12726.785366 CPU: 2.688 > Cycle: 7 Cost fn : Min 225.893481 Max 817.294284 CPU: 2.716 870,878c849,857 < Thus pmuta has also changed becoming 6.060606060606061E-003 < Cycle: 8 Cost fn : Min 225.893481 Max 445.848243 CPU: 2.889 < Cycle: 9 Cost fn : Min 224.654361 Max 6357.494973 CPU: 2.917 < Cycle: 10 Cost fn : Min 223.089553 Max 2758.397480 CPU: 2.946 < Cycle: 11 Cost fn : Min 212.654715 Max 382.224610 CPU: 2.975 < Cycle: 12 Cost fn : Min 210.551201 Max 9116.869610 CPU: 3.003 < Cycle: 13 Cost fn : Min 210.551201 Max 5868.224265 CPU: 3.033 < Cycle: 14 Cost fn : Min 210.377570 Max 4023.085651 CPU: 3.064 < Cycle: 15 Cost fn : Min 202.352943 Max 418.008788 CPU: 3.094 --- > Thus pmuta has also changed becoming 6.06060606060606060E-003 > Cycle: 8 Cost fn : Min 225.893481 Max 445.848243 CPU: 2.744 > Cycle: 9 Cost fn : Min 224.654361 Max 6357.494973 CPU: 2.772 > Cycle: 10 Cost fn : Min 223.089553 Max 2758.397480 CPU: 2.799 > Cycle: 11 Cost fn : Min 212.654715 Max 382.224610 CPU: 2.827 > Cycle: 12 Cost fn : Min 210.551201 Max 9116.869610 CPU: 2.855 > Cycle: 13 Cost fn : Min 210.551201 Max 5868.224265 CPU: 2.883 > Cycle: 14 Cost fn : Min 210.377570 Max 4023.085651 CPU: 2.911 > Cycle: 15 Cost fn : Min 202.352943 Max 418.008788 CPU: 2.939 881,889c860,868 < Thus pmuta has also changed becoming 5.050505050505051E-003 < Cycle: 16 Cost fn : Min 202.352943 Max 388.978411 CPU: 3.126 < Cycle: 17 Cost fn : Min 202.352943 Max 444.706395 CPU: 3.156 < Cycle: 18 Cost fn : Min 201.866968 Max 3319.645726 CPU: 3.185 < Cycle: 19 Cost fn : Min 201.866968 Max 7294.501906 CPU: 3.219 < Cycle: 20 Cost fn : Min 199.912023 Max 389.182766 CPU: 3.249 < Cycle: 21 Cost fn : Min 199.912023 Max 402.054588 CPU: 3.280 < Cycle: 22 Cost fn : Min 198.068920 Max 3554.881624 CPU: 3.312 < Cycle: 23 Cost fn : Min 198.068920 Max 1875.226685 CPU: 3.343 --- > Thus pmuta has also changed becoming 5.05050505050505093E-003 > Cycle: 16 Cost fn : Min 202.352943 Max 388.978411 CPU: 2.967 > Cycle: 17 Cost fn : Min 202.352943 Max 444.706395 CPU: 2.996 > Cycle: 18 Cost fn : Min 201.866968 Max 3319.645726 CPU: 3.023 > Cycle: 19 Cost fn : Min 201.866968 Max 7294.501906 CPU: 3.051 > Cycle: 20 Cost fn : Min 199.912023 Max 389.182766 CPU: 3.080 > Cycle: 21 Cost fn : Min 199.912023 Max 402.054588 CPU: 3.108 > Cycle: 22 Cost fn : Min 198.068920 Max 3554.881624 CPU: 3.136 > Cycle: 23 Cost fn : Min 198.068920 Max 1875.226685 CPU: 3.165 892,900c871,879 < Thus pmuta has also changed becoming 4.329004329004329E-003 < Cycle: 24 Cost fn : Min 198.068920 Max 2740.422692 CPU: 3.374 < Cycle: 25 Cost fn : Min 197.695296 Max 2784.946559 CPU: 3.404 < Cycle: 26 Cost fn : Min 195.535376 Max 15698.402213 CPU: 3.435 < Cycle: 27 Cost fn : Min 195.535376 Max 562.912603 CPU: 3.465 < Cycle: 28 Cost fn : Min 193.671769 Max 659.511563 CPU: 3.496 < Cycle: 29 Cost fn : Min 193.671769 Max 9332.740836 CPU: 3.526 < Cycle: 30 Cost fn : Min 193.671769 Max 5592.379378 CPU: 3.554 < Cycle: 31 Cost fn : Min 193.671769 Max 6702.923678 CPU: 3.583 --- > Thus pmuta has also changed becoming 4.32900432900432900E-003 > Cycle: 24 Cost fn : Min 198.068920 Max 2740.422692 CPU: 3.195 > Cycle: 25 Cost fn : Min 197.695296 Max 2784.946559 CPU: 3.223 > Cycle: 26 Cost fn : Min 195.535376 Max 15698.402213 CPU: 3.251 > Cycle: 27 Cost fn : Min 195.535376 Max 562.912603 CPU: 3.279 > Cycle: 28 Cost fn : Min 193.671769 Max 659.511563 CPU: 3.307 > Cycle: 29 Cost fn : Min 193.671769 Max 9332.740836 CPU: 3.336 > Cycle: 30 Cost fn : Min 193.671769 Max 5592.379378 CPU: 3.364 > Cycle: 31 Cost fn : Min 193.671769 Max 6702.923678 CPU: 3.393 903,1172c882,1151 < Thus pmuta has also changed becoming 3.787878787878788E-003 < Cycle: 32 Cost fn : Min 193.671769 Max 3611.737504 CPU: 3.612 < Cycle: 33 Cost fn : Min 193.529971 Max 623.634424 CPU: 3.640 < Cycle: 34 Cost fn : Min 193.529971 Max 6205.754433 CPU: 3.669 < Cycle: 35 Cost fn : Min 192.040791 Max 2296.278049 CPU: 3.697 < Cycle: 36 Cost fn : Min 192.040791 Max 2392.227726 CPU: 3.726 < Cycle: 37 Cost fn : Min 192.040791 Max 1466.566532 CPU: 3.755 < Cycle: 38 Cost fn : Min 191.891009 Max 387.787502 CPU: 3.783 < Cycle: 39 Cost fn : Min 190.817460 Max 2355.365176 CPU: 3.812 < Cycle: 40 Cost fn : Min 188.958200 Max 958.298048 CPU: 3.840 < Cycle: 41 Cost fn : Min 188.958200 Max 5286.184207 CPU: 3.869 < Cycle: 42 Cost fn : Min 188.958200 Max 1288.504181 CPU: 3.898 < Cycle: 43 Cost fn : Min 188.958200 Max 2477.716468 CPU: 3.926 < Cycle: 44 Cost fn : Min 188.958200 Max 964.917279 CPU: 3.955 < Cycle: 45 Cost fn : Min 188.598458 Max 1853.161633 CPU: 3.984 < Cycle: 46 Cost fn : Min 187.637844 Max 518.108224 CPU: 4.012 < Cycle: 47 Cost fn : Min 187.637844 Max 5513.990701 CPU: 4.041 < Cycle: 48 Cost fn : Min 187.637844 Max 349.134450 CPU: 4.070 < Cycle: 49 Cost fn : Min 187.637844 Max 292.071558 CPU: 4.098 < Cycle: 50 Cost fn : Min 183.659640 Max 372.533472 CPU: 4.127 < Cycle: 51 Cost fn : Min 183.659640 Max 306.477281 CPU: 4.156 < Cycle: 52 Cost fn : Min 183.659640 Max 1396.002391 CPU: 4.184 < Cycle: 53 Cost fn : Min 183.659640 Max 9911.374558 CPU: 4.219 < Cycle: 54 Cost fn : Min 182.906768 Max 314.325967 CPU: 4.251 < Cycle: 55 Cost fn : Min 182.906768 Max 974.591589 CPU: 4.281 < Cycle: 56 Cost fn : Min 182.868269 Max 517.636191 CPU: 4.312 < Cycle: 57 Cost fn : Min 182.868269 Max 2600.531971 CPU: 4.343 < Cycle: 58 Cost fn : Min 182.868269 Max 666.927047 CPU: 4.374 < Cycle: 59 Cost fn : Min 180.943430 Max 879.032313 CPU: 4.406 < Cycle: 60 Cost fn : Min 180.283483 Max 2275.456101 CPU: 4.437 < Cycle: 61 Cost fn : Min 179.961592 Max 1185.503792 CPU: 4.467 < Cycle: 62 Cost fn : Min 179.961592 Max 4746.788600 CPU: 4.498 < Cycle: 63 Cost fn : Min 179.961592 Max 3995.316519 CPU: 4.529 < Cycle: 64 Cost fn : Min 179.961592 Max 724.169950 CPU: 4.560 < Cycle: 65 Cost fn : Min 179.961592 Max 780.576594 CPU: 4.590 < Cycle: 66 Cost fn : Min 179.961592 Max 9217.912750 CPU: 4.620 < Cycle: 67 Cost fn : Min 179.938024 Max 442.827545 CPU: 4.651 < Cycle: 68 Cost fn : Min 178.898861 Max 1659.333568 CPU: 4.681 < Cycle: 69 Cost fn : Min 178.898861 Max 1116.458892 CPU: 4.710 < Cycle: 70 Cost fn : Min 178.898861 Max 640.369204 CPU: 4.738 < Cycle: 71 Cost fn : Min 177.797030 Max 8865.879465 CPU: 4.767 < Cycle: 72 Cost fn : Min 177.797030 Max 1240.617489 CPU: 4.795 < Cycle: 73 Cost fn : Min 176.844836 Max 445.766035 CPU: 4.824 < Cycle: 74 Cost fn : Min 176.844836 Max 1930.052126 CPU: 4.853 < Cycle: 75 Cost fn : Min 176.844836 Max 578.315118 CPU: 4.881 < Cycle: 76 Cost fn : Min 176.844836 Max 609.099161 CPU: 4.910 < Cycle: 77 Cost fn : Min 176.844836 Max 805.423393 CPU: 4.938 < Cycle: 78 Cost fn : Min 175.416209 Max 253.512276 CPU: 4.967 < Cycle: 79 Cost fn : Min 175.416209 Max 330.770234 CPU: 4.996 < Cycle: 80 Cost fn : Min 173.867463 Max 1318.473042 CPU: 5.024 < Cycle: 81 Cost fn : Min 173.867463 Max 395.782400 CPU: 5.053 < Cycle: 82 Cost fn : Min 173.867463 Max 877.341913 CPU: 5.082 < Cycle: 83 Cost fn : Min 173.859598 Max 7431.069789 CPU: 5.110 < Cycle: 84 Cost fn : Min 173.793243 Max 1201.490972 CPU: 5.139 < Cycle: 85 Cost fn : Min 173.793243 Max 918.299096 CPU: 5.167 < Cycle: 86 Cost fn : Min 173.698291 Max 502.437463 CPU: 5.196 < Cycle: 87 Cost fn : Min 173.252522 Max 13151.506086 CPU: 5.228 < Cycle: 88 Cost fn : Min 173.252522 Max 784.372737 CPU: 5.257 < Cycle: 89 Cost fn : Min 173.252522 Max 1671.955376 CPU: 5.286 < Cycle: 90 Cost fn : Min 173.252522 Max 410.712150 CPU: 5.314 < Cycle: 91 Cost fn : Min 173.128601 Max 491.386233 CPU: 5.343 < Cycle: 92 Cost fn : Min 172.973381 Max 313.947706 CPU: 5.372 < Cycle: 93 Cost fn : Min 172.973381 Max 2891.962648 CPU: 5.403 < Cycle: 94 Cost fn : Min 172.670332 Max 4070.080069 CPU: 5.433 < Cycle: 95 Cost fn : Min 172.670332 Max 3675.917430 CPU: 5.465 < Cycle: 96 Cost fn : Min 172.460086 Max 1810.837460 CPU: 5.495 < Cycle: 97 Cost fn : Min 172.460086 Max 1736.157271 CPU: 5.524 < Cycle: 98 Cost fn : Min 171.835981 Max 322.422465 CPU: 5.554 < Cycle: 99 Cost fn : Min 171.835981 Max 304.592909 CPU: 5.583 < Cycle: 100 Cost fn : Min 171.835981 Max 5769.343335 CPU: 5.612 < Cycle: 101 Cost fn : Min 171.835981 Max 8224.451568 CPU: 5.640 < Cycle: 102 Cost fn : Min 171.835981 Max 1326.298356 CPU: 5.669 < Cycle: 103 Cost fn : Min 171.835981 Max 2720.260958 CPU: 5.697 < Cycle: 104 Cost fn : Min 171.835981 Max 7688.152935 CPU: 5.726 < Cycle: 105 Cost fn : Min 171.835981 Max 952.342670 CPU: 5.754 < Cycle: 106 Cost fn : Min 171.835981 Max 296.704327 CPU: 5.783 < Cycle: 107 Cost fn : Min 171.835981 Max 2143.049956 CPU: 5.811 < Cycle: 108 Cost fn : Min 171.835981 Max 1125.147295 CPU: 5.840 < Cycle: 109 Cost fn : Min 171.835981 Max 2036.791992 CPU: 5.869 < Cycle: 110 Cost fn : Min 171.801602 Max 1937.138349 CPU: 5.897 < Cycle: 111 Cost fn : Min 171.801602 Max 5175.527122 CPU: 5.926 < Cycle: 112 Cost fn : Min 171.801602 Max 3902.455433 CPU: 5.954 < Cycle: 113 Cost fn : Min 171.801602 Max 532.979196 CPU: 5.983 < Cycle: 114 Cost fn : Min 171.801602 Max 605.276377 CPU: 6.015 < Cycle: 115 Cost fn : Min 171.801602 Max 1994.693579 CPU: 6.047 < Cycle: 116 Cost fn : Min 171.801602 Max 429.707280 CPU: 6.079 < Cycle: 117 Cost fn : Min 171.801602 Max 468.264703 CPU: 6.111 < Cycle: 118 Cost fn : Min 171.457882 Max 351.184816 CPU: 6.143 < Cycle: 119 Cost fn : Min 171.457882 Max 382.914891 CPU: 6.173 < Cycle: 120 Cost fn : Min 171.457882 Max 2172.478683 CPU: 6.204 < Cycle: 121 Cost fn : Min 171.457882 Max 1103.408018 CPU: 6.241 < Cycle: 122 Cost fn : Min 171.457882 Max 4544.929430 CPU: 6.274 < Cycle: 123 Cost fn : Min 171.250801 Max 641.702484 CPU: 6.306 < Cycle: 124 Cost fn : Min 171.250801 Max 14980.158281 CPU: 6.338 < Cycle: 125 Cost fn : Min 171.250801 Max 7617.884511 CPU: 6.370 < Cycle: 126 Cost fn : Min 171.250801 Max 1343.028467 CPU: 6.401 < Cycle: 127 Cost fn : Min 171.250801 Max 798.176573 CPU: 6.433 < Cycle: 128 Cost fn : Min 171.250801 Max 459.675084 CPU: 6.465 < Cycle: 129 Cost fn : Min 171.250801 Max 458.325944 CPU: 6.497 < Cycle: 130 Cost fn : Min 171.250801 Max 1039.852724 CPU: 6.530 < Cycle: 131 Cost fn : Min 171.217048 Max 332.688033 CPU: 6.561 < Cycle: 132 Cost fn : Min 171.217048 Max 1126.626692 CPU: 6.593 < Cycle: 133 Cost fn : Min 171.217048 Max 1846.318537 CPU: 6.624 < Cycle: 134 Cost fn : Min 171.173391 Max 6886.413159 CPU: 6.654 < Cycle: 135 Cost fn : Min 171.173391 Max 1921.538119 CPU: 6.685 < Cycle: 136 Cost fn : Min 171.173391 Max 595.615430 CPU: 6.715 < Cycle: 137 Cost fn : Min 171.041531 Max 1023.389035 CPU: 6.747 < Cycle: 138 Cost fn : Min 171.041531 Max 1553.155849 CPU: 6.777 < Cycle: 139 Cost fn : Min 170.756951 Max 1835.386724 CPU: 6.809 < Cycle: 140 Cost fn : Min 170.756951 Max 477.395755 CPU: 6.841 < Cycle: 141 Cost fn : Min 170.756951 Max 300.204840 CPU: 6.874 < Cycle: 142 Cost fn : Min 170.496765 Max 4909.256955 CPU: 6.906 < Cycle: 143 Cost fn : Min 170.496765 Max 2044.621257 CPU: 6.937 < Cycle: 144 Cost fn : Min 170.496765 Max 416.166817 CPU: 6.968 < Cycle: 145 Cost fn : Min 170.496765 Max 401.788851 CPU: 7.000 < Cycle: 146 Cost fn : Min 170.496765 Max 303.094675 CPU: 7.032 < Cycle: 147 Cost fn : Min 170.496765 Max 2802.517398 CPU: 7.065 < Cycle: 148 Cost fn : Min 170.333004 Max 3000.529104 CPU: 7.097 < Cycle: 149 Cost fn : Min 170.333004 Max 478.445206 CPU: 7.129 < Cycle: 150 Cost fn : Min 170.333004 Max 270.059921 CPU: 7.160 < Cycle: 151 Cost fn : Min 170.333004 Max 337.564488 CPU: 7.192 < Cycle: 152 Cost fn : Min 170.333004 Max 948.568084 CPU: 7.228 < Cycle: 153 Cost fn : Min 170.333004 Max 474.904067 CPU: 7.260 < Cycle: 154 Cost fn : Min 169.561798 Max 332.629892 CPU: 7.291 < Cycle: 155 Cost fn : Min 169.561798 Max 381.245703 CPU: 7.322 < Cycle: 156 Cost fn : Min 169.561798 Max 1504.028162 CPU: 7.352 < Cycle: 157 Cost fn : Min 169.561798 Max 426.398351 CPU: 7.383 < Cycle: 158 Cost fn : Min 169.561798 Max 2804.959675 CPU: 7.414 < Cycle: 159 Cost fn : Min 169.561798 Max 3369.037213 CPU: 7.444 < Cycle: 160 Cost fn : Min 169.561798 Max 1664.996782 CPU: 7.476 < Cycle: 161 Cost fn : Min 169.561798 Max 10150.689023 CPU: 7.509 < Cycle: 162 Cost fn : Min 169.561798 Max 446.780879 CPU: 7.541 < Cycle: 163 Cost fn : Min 169.561798 Max 358.672808 CPU: 7.573 < Cycle: 164 Cost fn : Min 169.561798 Max 658.434281 CPU: 7.605 < Cycle: 165 Cost fn : Min 169.561798 Max 1868.516481 CPU: 7.636 < Cycle: 166 Cost fn : Min 169.561798 Max 917.295574 CPU: 7.668 < Cycle: 167 Cost fn : Min 169.561798 Max 700.822415 CPU: 7.700 < Cycle: 168 Cost fn : Min 169.561798 Max 12204.214052 CPU: 7.732 < Cycle: 169 Cost fn : Min 169.479242 Max 491.251440 CPU: 7.760 < Cycle: 170 Cost fn : Min 169.479242 Max 454.309400 CPU: 7.789 < Cycle: 171 Cost fn : Min 169.439442 Max 393.485429 CPU: 7.818 < Cycle: 172 Cost fn : Min 169.439442 Max 5547.953547 CPU: 7.846 < Cycle: 173 Cost fn : Min 169.439442 Max 601.066998 CPU: 7.875 < Cycle: 174 Cost fn : Min 169.439442 Max 723.355790 CPU: 7.903 < Cycle: 175 Cost fn : Min 169.359521 Max 432.370703 CPU: 7.932 < Cycle: 176 Cost fn : Min 169.334183 Max 3738.862551 CPU: 7.960 < Cycle: 177 Cost fn : Min 169.334183 Max 855.500182 CPU: 7.989 < Cycle: 178 Cost fn : Min 169.334183 Max 3122.772961 CPU: 8.017 < Cycle: 179 Cost fn : Min 169.312771 Max 5734.609703 CPU: 8.046 < Cycle: 180 Cost fn : Min 169.312771 Max 656.701883 CPU: 8.075 < Cycle: 181 Cost fn : Min 169.266890 Max 1385.751730 CPU: 8.103 < Cycle: 182 Cost fn : Min 169.080531 Max 6727.759964 CPU: 8.132 < Cycle: 183 Cost fn : Min 169.059120 Max 784.463781 CPU: 8.160 < Cycle: 184 Cost fn : Min 169.059120 Max 2154.066399 CPU: 8.189 < Cycle: 185 Cost fn : Min 168.971808 Max 293.721739 CPU: 8.218 < Cycle: 186 Cost fn : Min 168.971808 Max 819.601375 CPU: 8.250 < Cycle: 187 Cost fn : Min 168.944001 Max 820.230973 CPU: 8.278 < Cycle: 188 Cost fn : Min 168.944001 Max 365.391699 CPU: 8.307 < Cycle: 189 Cost fn : Min 168.620755 Max 2379.037523 CPU: 8.336 < Cycle: 190 Cost fn : Min 168.620755 Max 1304.976792 CPU: 8.364 < Cycle: 191 Cost fn : Min 168.616626 Max 636.281992 CPU: 8.393 < Cycle: 192 Cost fn : Min 168.616626 Max 1853.655100 CPU: 8.421 < Cycle: 193 Cost fn : Min 168.510464 Max 11693.519064 CPU: 8.450 < Cycle: 194 Cost fn : Min 168.396908 Max 558.496859 CPU: 8.478 < Cycle: 195 Cost fn : Min 168.396908 Max 736.000414 CPU: 8.508 < Cycle: 196 Cost fn : Min 168.396908 Max 7742.708220 CPU: 8.539 < Cycle: 197 Cost fn : Min 168.396908 Max 2057.585360 CPU: 8.570 < Cycle: 198 Cost fn : Min 168.396908 Max 594.751867 CPU: 8.601 < Cycle: 199 Cost fn : Min 168.320020 Max 3842.786589 CPU: 8.632 < Cycle: 200 Cost fn : Min 168.320020 Max 784.811853 CPU: 8.663 < Cycle: 201 Cost fn : Min 168.320020 Max 363.870073 CPU: 8.694 < Cycle: 202 Cost fn : Min 168.244203 Max 8782.244351 CPU: 8.725 < Cycle: 203 Cost fn : Min 168.244203 Max 2087.807149 CPU: 8.757 < Cycle: 204 Cost fn : Min 168.244203 Max 572.994468 CPU: 8.789 < Cycle: 205 Cost fn : Min 168.244203 Max 4379.758174 CPU: 8.822 < Cycle: 206 Cost fn : Min 168.186810 Max 690.807282 CPU: 8.853 < Cycle: 207 Cost fn : Min 167.879551 Max 4396.955181 CPU: 8.885 < Cycle: 208 Cost fn : Min 167.879551 Max 8112.977633 CPU: 8.917 < Cycle: 209 Cost fn : Min 167.879551 Max 3707.351005 CPU: 8.949 < Cycle: 210 Cost fn : Min 167.879551 Max 1295.255826 CPU: 8.980 < Cycle: 211 Cost fn : Min 167.878786 Max 560.770509 CPU: 9.011 < Cycle: 212 Cost fn : Min 167.831796 Max 488.530087 CPU: 9.042 < Cycle: 213 Cost fn : Min 167.831796 Max 529.172918 CPU: 9.072 < Cycle: 214 Cost fn : Min 167.831796 Max 505.736777 CPU: 9.104 < Cycle: 215 Cost fn : Min 167.330469 Max 487.043180 CPU: 9.135 < Cycle: 216 Cost fn : Min 167.330469 Max 5179.470663 CPU: 9.165 < Cycle: 217 Cost fn : Min 167.330469 Max 2891.130139 CPU: 9.197 < Cycle: 218 Cost fn : Min 166.688761 Max 1012.939182 CPU: 9.235 < Cycle: 219 Cost fn : Min 166.688761 Max 7690.079352 CPU: 9.267 < Cycle: 220 Cost fn : Min 166.688761 Max 2851.409444 CPU: 9.299 < Cycle: 221 Cost fn : Min 166.688761 Max 264.594642 CPU: 9.331 < Cycle: 222 Cost fn : Min 166.485251 Max 362.653085 CPU: 9.363 < Cycle: 223 Cost fn : Min 166.485251 Max 3119.897802 CPU: 9.394 < Cycle: 224 Cost fn : Min 166.256385 Max 637.595937 CPU: 9.426 < Cycle: 225 Cost fn : Min 166.256385 Max 670.241080 CPU: 9.455 < Cycle: 226 Cost fn : Min 166.256385 Max 426.213019 CPU: 9.484 < Cycle: 227 Cost fn : Min 165.758947 Max 333.095874 CPU: 9.512 < Cycle: 228 Cost fn : Min 165.753620 Max 2543.368831 CPU: 9.541 < Cycle: 229 Cost fn : Min 165.427824 Max 333.474226 CPU: 9.569 < Cycle: 230 Cost fn : Min 165.003347 Max 326.687706 CPU: 9.598 < Cycle: 231 Cost fn : Min 165.003347 Max 451.844896 CPU: 9.626 < Cycle: 232 Cost fn : Min 165.003347 Max 5333.845094 CPU: 9.655 < Cycle: 233 Cost fn : Min 165.003347 Max 4544.039742 CPU: 9.684 < Cycle: 234 Cost fn : Min 165.003347 Max 253.863754 CPU: 9.712 < Cycle: 235 Cost fn : Min 164.313548 Max 781.686182 CPU: 9.741 < Cycle: 236 Cost fn : Min 164.313548 Max 2258.137980 CPU: 9.769 < Cycle: 237 Cost fn : Min 164.313548 Max 1943.614207 CPU: 9.798 < Cycle: 238 Cost fn : Min 164.279975 Max 1320.423712 CPU: 9.826 < Cycle: 239 Cost fn : Min 164.279975 Max 14073.995775 CPU: 9.855 < Cycle: 240 Cost fn : Min 163.759490 Max 8620.230271 CPU: 9.883 < Cycle: 241 Cost fn : Min 163.759490 Max 9771.483552 CPU: 9.912 < Cycle: 242 Cost fn : Min 163.759490 Max 5865.413955 CPU: 9.941 < Cycle: 243 Cost fn : Min 163.737775 Max 1740.915207 CPU: 9.970 < Cycle: 244 Cost fn : Min 163.737775 Max 6222.183562 CPU: 10.001 < Cycle: 245 Cost fn : Min 163.737775 Max 7608.787850 CPU: 10.032 < Cycle: 246 Cost fn : Min 163.737775 Max 4585.041918 CPU: 10.063 < Cycle: 247 Cost fn : Min 163.737775 Max 8669.396151 CPU: 10.093 < Cycle: 248 Cost fn : Min 163.700376 Max 736.158274 CPU: 10.123 < Cycle: 249 Cost fn : Min 163.681962 Max 768.036249 CPU: 10.153 < Cycle: 250 Cost fn : Min 163.681962 Max 1214.785752 CPU: 10.184 < Cycle: 251 Cost fn : Min 163.681962 Max 578.964115 CPU: 10.215 < Cycle: 252 Cost fn : Min 163.681962 Max 12059.903865 CPU: 10.251 < Cycle: 253 Cost fn : Min 163.681962 Max 1087.941212 CPU: 10.281 < Cycle: 254 Cost fn : Min 163.681962 Max 9004.799818 CPU: 10.311 < Cycle: 255 Cost fn : Min 163.653127 Max 1803.924356 CPU: 10.341 < Cycle: 256 Cost fn : Min 163.653127 Max 802.234018 CPU: 10.371 < Cycle: 257 Cost fn : Min 163.653127 Max 294.729056 CPU: 10.402 < Cycle: 258 Cost fn : Min 163.653127 Max 3065.491887 CPU: 10.433 < Cycle: 259 Cost fn : Min 163.576339 Max 300.363176 CPU: 10.464 < Cycle: 260 Cost fn : Min 163.576339 Max 5649.576785 CPU: 10.495 < Cycle: 261 Cost fn : Min 163.576339 Max 1704.324562 CPU: 10.525 < Cycle: 262 Cost fn : Min 163.560226 Max 1002.489805 CPU: 10.556 < Cycle: 263 Cost fn : Min 163.560226 Max 3249.555702 CPU: 10.586 < Cycle: 264 Cost fn : Min 159.735799 Max 3590.196974 CPU: 10.615 < Cycle: 265 Cost fn : Min 159.735799 Max 3075.071324 CPU: 10.646 < Cycle: 266 Cost fn : Min 159.735799 Max 8229.762074 CPU: 10.677 < Cycle: 267 Cost fn : Min 159.735799 Max 517.651483 CPU: 10.706 < Cycle: 268 Cost fn : Min 159.517904 Max 813.945118 CPU: 10.734 < Cycle: 269 Cost fn : Min 159.517904 Max 5435.894702 CPU: 10.763 < Cycle: 270 Cost fn : Min 159.517904 Max 309.244572 CPU: 10.791 < Cycle: 271 Cost fn : Min 159.247494 Max 7671.623857 CPU: 10.820 < Cycle: 272 Cost fn : Min 159.128833 Max 542.905182 CPU: 10.849 < Cycle: 273 Cost fn : Min 159.128833 Max 2612.933442 CPU: 10.877 < Cycle: 274 Cost fn : Min 159.128833 Max 3663.682688 CPU: 10.906 < Cycle: 275 Cost fn : Min 159.128833 Max 729.755277 CPU: 10.934 < Cycle: 276 Cost fn : Min 159.128833 Max 2280.365981 CPU: 10.963 < Cycle: 277 Cost fn : Min 159.128833 Max 415.952442 CPU: 10.992 < Cycle: 278 Cost fn : Min 159.128833 Max 809.428496 CPU: 11.020 < Cycle: 279 Cost fn : Min 158.825810 Max 457.685359 CPU: 11.049 < Cycle: 280 Cost fn : Min 158.749902 Max 746.098049 CPU: 11.077 < Cycle: 281 Cost fn : Min 158.749902 Max 1556.286643 CPU: 11.106 < Cycle: 282 Cost fn : Min 158.516434 Max 245.789641 CPU: 11.135 < Cycle: 283 Cost fn : Min 158.516434 Max 5868.737527 CPU: 11.163 < Cycle: 284 Cost fn : Min 158.516434 Max 578.632307 CPU: 11.192 < Cycle: 285 Cost fn : Min 158.516434 Max 405.913881 CPU: 11.220 < Cycle: 286 Cost fn : Min 158.335933 Max 295.483575 CPU: 11.253 < Cycle: 287 Cost fn : Min 158.263206 Max 1425.413813 CPU: 11.281 < Cycle: 288 Cost fn : Min 158.143140 Max 1122.064510 CPU: 11.310 < Cycle: 289 Cost fn : Min 158.143140 Max 8436.817386 CPU: 11.338 < Cycle: 290 Cost fn : Min 158.143140 Max 1660.245549 CPU: 11.370 < Cycle: 291 Cost fn : Min 158.143140 Max 1356.171324 CPU: 11.401 < Cycle: 292 Cost fn : Min 158.143140 Max 990.860437 CPU: 11.431 < Cycle: 293 Cost fn : Min 158.143140 Max 795.727567 CPU: 11.462 < Cycle: 294 Cost fn : Min 156.963638 Max 403.885300 CPU: 11.493 < Cycle: 295 Cost fn : Min 156.963638 Max 416.454118 CPU: 11.522 < Cycle: 296 Cost fn : Min 156.963638 Max 3519.550105 CPU: 11.551 < Cycle: 297 Cost fn : Min 156.632290 Max 319.124514 CPU: 11.580 < Cycle: 298 Cost fn : Min 156.632290 Max 315.697554 CPU: 11.611 < Cycle: 299 Cost fn : Min 156.632290 Max 1715.953700 CPU: 11.642 < Cycle: 300 Cost fn : Min 156.580404 Max 14499.917397 CPU: 11.673 --- > Thus pmuta has also changed becoming 3.78787878787878798E-003 > Cycle: 32 Cost fn : Min 193.671769 Max 3611.737504 CPU: 3.421 > Cycle: 33 Cost fn : Min 193.529971 Max 623.634424 CPU: 3.449 > Cycle: 34 Cost fn : Min 193.529971 Max 6205.754433 CPU: 3.477 > Cycle: 35 Cost fn : Min 192.040791 Max 2296.278049 CPU: 3.505 > Cycle: 36 Cost fn : Min 192.040791 Max 2392.227726 CPU: 3.534 > Cycle: 37 Cost fn : Min 192.040791 Max 1466.566532 CPU: 3.562 > Cycle: 38 Cost fn : Min 191.891009 Max 387.787502 CPU: 3.591 > Cycle: 39 Cost fn : Min 190.817460 Max 2355.365176 CPU: 3.619 > Cycle: 40 Cost fn : Min 188.958200 Max 958.298048 CPU: 3.648 > Cycle: 41 Cost fn : Min 188.958200 Max 5286.184207 CPU: 3.676 > Cycle: 42 Cost fn : Min 188.958200 Max 1288.504181 CPU: 3.704 > Cycle: 43 Cost fn : Min 188.958200 Max 2477.716468 CPU: 3.732 > Cycle: 44 Cost fn : Min 188.958200 Max 964.917279 CPU: 3.761 > Cycle: 45 Cost fn : Min 188.598458 Max 1853.161633 CPU: 3.789 > Cycle: 46 Cost fn : Min 187.637844 Max 518.108224 CPU: 3.818 > Cycle: 47 Cost fn : Min 187.637844 Max 5513.990701 CPU: 3.846 > Cycle: 48 Cost fn : Min 187.637844 Max 349.134450 CPU: 3.874 > Cycle: 49 Cost fn : Min 187.637844 Max 292.071558 CPU: 3.903 > Cycle: 50 Cost fn : Min 183.659640 Max 372.533472 CPU: 3.931 > Cycle: 51 Cost fn : Min 183.659640 Max 306.477281 CPU: 3.960 > Cycle: 52 Cost fn : Min 183.659640 Max 1396.002391 CPU: 3.988 > Cycle: 53 Cost fn : Min 183.659640 Max 9911.374558 CPU: 4.016 > Cycle: 54 Cost fn : Min 182.906768 Max 314.325967 CPU: 4.045 > Cycle: 55 Cost fn : Min 182.906768 Max 974.591589 CPU: 4.073 > Cycle: 56 Cost fn : Min 182.868269 Max 517.636191 CPU: 4.101 > Cycle: 57 Cost fn : Min 182.868269 Max 2600.531971 CPU: 4.129 > Cycle: 58 Cost fn : Min 182.868269 Max 666.927047 CPU: 4.158 > Cycle: 59 Cost fn : Min 180.943430 Max 879.032313 CPU: 4.186 > Cycle: 60 Cost fn : Min 180.283483 Max 2275.456101 CPU: 4.216 > Cycle: 61 Cost fn : Min 179.961592 Max 1185.503792 CPU: 4.244 > Cycle: 62 Cost fn : Min 179.961592 Max 4746.788600 CPU: 4.273 > Cycle: 63 Cost fn : Min 179.961592 Max 3995.316519 CPU: 4.302 > Cycle: 64 Cost fn : Min 179.961592 Max 724.169950 CPU: 4.331 > Cycle: 65 Cost fn : Min 179.961592 Max 780.576594 CPU: 4.360 > Cycle: 66 Cost fn : Min 179.961592 Max 9217.912750 CPU: 4.388 > Cycle: 67 Cost fn : Min 179.938024 Max 442.827545 CPU: 4.416 > Cycle: 68 Cost fn : Min 178.898861 Max 1659.333568 CPU: 4.444 > Cycle: 69 Cost fn : Min 178.898861 Max 1116.458892 CPU: 4.472 > Cycle: 70 Cost fn : Min 178.898861 Max 640.369204 CPU: 4.500 > Cycle: 71 Cost fn : Min 177.797030 Max 8865.879465 CPU: 4.528 > Cycle: 72 Cost fn : Min 177.797030 Max 1240.617489 CPU: 4.557 > Cycle: 73 Cost fn : Min 176.844836 Max 445.766035 CPU: 4.585 > Cycle: 74 Cost fn : Min 176.844836 Max 1930.052126 CPU: 4.613 > Cycle: 75 Cost fn : Min 176.844836 Max 578.315118 CPU: 4.641 > Cycle: 76 Cost fn : Min 176.844836 Max 609.099161 CPU: 4.669 > Cycle: 77 Cost fn : Min 176.844836 Max 805.423393 CPU: 4.698 > Cycle: 78 Cost fn : Min 175.416209 Max 253.512276 CPU: 4.726 > Cycle: 79 Cost fn : Min 175.416209 Max 330.770234 CPU: 4.754 > Cycle: 80 Cost fn : Min 173.867463 Max 1318.473042 CPU: 4.783 > Cycle: 81 Cost fn : Min 173.867463 Max 395.782400 CPU: 4.811 > Cycle: 82 Cost fn : Min 173.867463 Max 877.341913 CPU: 4.839 > Cycle: 83 Cost fn : Min 173.859598 Max 7431.069789 CPU: 4.867 > Cycle: 84 Cost fn : Min 173.793243 Max 1201.490972 CPU: 4.896 > Cycle: 85 Cost fn : Min 173.793243 Max 918.299096 CPU: 4.924 > Cycle: 86 Cost fn : Min 173.698291 Max 502.437463 CPU: 4.952 > Cycle: 87 Cost fn : Min 173.252522 Max 13151.506086 CPU: 4.980 > Cycle: 88 Cost fn : Min 173.252522 Max 784.372737 CPU: 5.009 > Cycle: 89 Cost fn : Min 173.252522 Max 1671.955376 CPU: 5.037 > Cycle: 90 Cost fn : Min 173.252522 Max 410.712150 CPU: 5.065 > Cycle: 91 Cost fn : Min 173.128601 Max 491.386233 CPU: 5.094 > Cycle: 92 Cost fn : Min 172.973381 Max 313.947706 CPU: 5.122 > Cycle: 93 Cost fn : Min 172.973381 Max 2891.962648 CPU: 5.150 > Cycle: 94 Cost fn : Min 172.670332 Max 4070.080069 CPU: 5.179 > Cycle: 95 Cost fn : Min 172.670332 Max 3675.917430 CPU: 5.208 > Cycle: 96 Cost fn : Min 172.460086 Max 1810.837460 CPU: 5.237 > Cycle: 97 Cost fn : Min 172.460086 Max 1736.157271 CPU: 5.266 > Cycle: 98 Cost fn : Min 171.835981 Max 322.422465 CPU: 5.295 > Cycle: 99 Cost fn : Min 171.835981 Max 304.592909 CPU: 5.324 > Cycle: 100 Cost fn : Min 171.835981 Max 5769.343335 CPU: 5.352 > Cycle: 101 Cost fn : Min 171.835981 Max 8224.451568 CPU: 5.381 > Cycle: 102 Cost fn : Min 171.835981 Max 1326.298356 CPU: 5.409 > Cycle: 103 Cost fn : Min 171.835981 Max 2720.260958 CPU: 5.437 > Cycle: 104 Cost fn : Min 171.835981 Max 7688.152935 CPU: 5.466 > Cycle: 105 Cost fn : Min 171.835981 Max 952.342670 CPU: 5.494 > Cycle: 106 Cost fn : Min 171.835981 Max 296.704327 CPU: 5.522 > Cycle: 107 Cost fn : Min 171.835981 Max 2143.049956 CPU: 5.551 > Cycle: 108 Cost fn : Min 171.835981 Max 1125.147295 CPU: 5.579 > Cycle: 109 Cost fn : Min 171.835981 Max 2036.791992 CPU: 5.607 > Cycle: 110 Cost fn : Min 171.801602 Max 1937.138349 CPU: 5.635 > Cycle: 111 Cost fn : Min 171.801602 Max 5175.527122 CPU: 5.664 > Cycle: 112 Cost fn : Min 171.801602 Max 3902.455433 CPU: 5.692 > Cycle: 113 Cost fn : Min 171.801602 Max 532.979196 CPU: 5.720 > Cycle: 114 Cost fn : Min 171.801602 Max 605.276377 CPU: 5.749 > Cycle: 115 Cost fn : Min 171.801602 Max 1994.693579 CPU: 5.777 > Cycle: 116 Cost fn : Min 171.801602 Max 429.707280 CPU: 5.805 > Cycle: 117 Cost fn : Min 171.801602 Max 468.264703 CPU: 5.834 > Cycle: 118 Cost fn : Min 171.457882 Max 351.184816 CPU: 5.862 > Cycle: 119 Cost fn : Min 171.457882 Max 382.914891 CPU: 5.890 > Cycle: 120 Cost fn : Min 171.457882 Max 2172.478683 CPU: 5.919 > Cycle: 121 Cost fn : Min 171.457882 Max 1103.408018 CPU: 5.947 > Cycle: 122 Cost fn : Min 171.457882 Max 4544.929430 CPU: 5.975 > Cycle: 123 Cost fn : Min 171.250801 Max 641.702484 CPU: 6.003 > Cycle: 124 Cost fn : Min 171.250801 Max 14980.158281 CPU: 6.032 > Cycle: 125 Cost fn : Min 171.250801 Max 7617.884511 CPU: 6.060 > Cycle: 126 Cost fn : Min 171.250801 Max 1343.028467 CPU: 6.089 > Cycle: 127 Cost fn : Min 171.250801 Max 798.176573 CPU: 6.117 > Cycle: 128 Cost fn : Min 171.250801 Max 459.675084 CPU: 6.145 > Cycle: 129 Cost fn : Min 171.250801 Max 458.325944 CPU: 6.174 > Cycle: 130 Cost fn : Min 171.250801 Max 1039.852724 CPU: 6.202 > Cycle: 131 Cost fn : Min 171.217048 Max 332.688033 CPU: 6.230 > Cycle: 132 Cost fn : Min 171.217048 Max 1126.626692 CPU: 6.259 > Cycle: 133 Cost fn : Min 171.217048 Max 1846.318537 CPU: 6.288 > Cycle: 134 Cost fn : Min 171.173391 Max 6886.413159 CPU: 6.317 > Cycle: 135 Cost fn : Min 171.173391 Max 1921.538119 CPU: 6.345 > Cycle: 136 Cost fn : Min 171.173391 Max 595.615430 CPU: 6.374 > Cycle: 137 Cost fn : Min 171.041531 Max 1023.389035 CPU: 6.403 > Cycle: 138 Cost fn : Min 171.041531 Max 1553.155849 CPU: 6.432 > Cycle: 139 Cost fn : Min 170.756951 Max 1835.386724 CPU: 6.461 > Cycle: 140 Cost fn : Min 170.756951 Max 477.395755 CPU: 6.490 > Cycle: 141 Cost fn : Min 170.756951 Max 300.204840 CPU: 6.519 > Cycle: 142 Cost fn : Min 170.496765 Max 4909.256955 CPU: 6.547 > Cycle: 143 Cost fn : Min 170.496765 Max 2044.621257 CPU: 6.576 > Cycle: 144 Cost fn : Min 170.496765 Max 416.166817 CPU: 6.604 > Cycle: 145 Cost fn : Min 170.496765 Max 401.788851 CPU: 6.632 > Cycle: 146 Cost fn : Min 170.496765 Max 303.094675 CPU: 6.660 > Cycle: 147 Cost fn : Min 170.496765 Max 2802.517398 CPU: 6.688 > Cycle: 148 Cost fn : Min 170.333004 Max 3000.529104 CPU: 6.717 > Cycle: 149 Cost fn : Min 170.333004 Max 478.445206 CPU: 6.745 > Cycle: 150 Cost fn : Min 170.333004 Max 270.059921 CPU: 6.773 > Cycle: 151 Cost fn : Min 170.333004 Max 337.564488 CPU: 6.801 > Cycle: 152 Cost fn : Min 170.333004 Max 948.568084 CPU: 6.830 > Cycle: 153 Cost fn : Min 170.333004 Max 474.904067 CPU: 6.858 > Cycle: 154 Cost fn : Min 169.561798 Max 332.629892 CPU: 6.886 > Cycle: 155 Cost fn : Min 169.561798 Max 381.245703 CPU: 6.914 > Cycle: 156 Cost fn : Min 169.561798 Max 1504.028162 CPU: 6.942 > Cycle: 157 Cost fn : Min 169.561798 Max 426.398351 CPU: 6.971 > Cycle: 158 Cost fn : Min 169.561798 Max 2804.959675 CPU: 6.999 > Cycle: 159 Cost fn : Min 169.561798 Max 3369.037213 CPU: 7.027 > Cycle: 160 Cost fn : Min 169.561798 Max 1664.996782 CPU: 7.055 > Cycle: 161 Cost fn : Min 169.561798 Max 10150.689023 CPU: 7.083 > Cycle: 162 Cost fn : Min 169.561798 Max 446.780879 CPU: 7.112 > Cycle: 163 Cost fn : Min 169.561798 Max 358.672808 CPU: 7.140 > Cycle: 164 Cost fn : Min 169.561798 Max 658.434281 CPU: 7.168 > Cycle: 165 Cost fn : Min 169.561798 Max 1868.516481 CPU: 7.196 > Cycle: 166 Cost fn : Min 169.561798 Max 917.295574 CPU: 7.224 > Cycle: 167 Cost fn : Min 169.561798 Max 700.822415 CPU: 7.253 > Cycle: 168 Cost fn : Min 169.561798 Max 12204.214052 CPU: 7.282 > Cycle: 169 Cost fn : Min 169.479242 Max 491.251440 CPU: 7.311 > Cycle: 170 Cost fn : Min 169.479242 Max 454.309400 CPU: 7.340 > Cycle: 171 Cost fn : Min 169.439442 Max 393.485429 CPU: 7.369 > Cycle: 172 Cost fn : Min 169.439442 Max 5547.953547 CPU: 7.397 > Cycle: 173 Cost fn : Min 169.439442 Max 601.066998 CPU: 7.425 > Cycle: 174 Cost fn : Min 169.439442 Max 723.355790 CPU: 7.453 > Cycle: 175 Cost fn : Min 169.359521 Max 432.370703 CPU: 7.481 > Cycle: 176 Cost fn : Min 169.334183 Max 3738.862551 CPU: 7.509 > Cycle: 177 Cost fn : Min 169.334183 Max 855.500182 CPU: 7.538 > Cycle: 178 Cost fn : Min 169.334183 Max 3122.772961 CPU: 7.566 > Cycle: 179 Cost fn : Min 169.312771 Max 5734.609703 CPU: 7.595 > Cycle: 180 Cost fn : Min 169.312771 Max 656.701883 CPU: 7.623 > Cycle: 181 Cost fn : Min 169.266890 Max 1385.751730 CPU: 7.651 > Cycle: 182 Cost fn : Min 169.080531 Max 6727.759964 CPU: 7.679 > Cycle: 183 Cost fn : Min 169.059120 Max 784.463781 CPU: 7.707 > Cycle: 184 Cost fn : Min 169.059120 Max 2154.066399 CPU: 7.736 > Cycle: 185 Cost fn : Min 168.971808 Max 293.721739 CPU: 7.765 > Cycle: 186 Cost fn : Min 168.971808 Max 819.601375 CPU: 7.793 > Cycle: 187 Cost fn : Min 168.944001 Max 820.230973 CPU: 7.821 > Cycle: 188 Cost fn : Min 168.944001 Max 365.391699 CPU: 7.850 > Cycle: 189 Cost fn : Min 168.620755 Max 2379.037523 CPU: 7.878 > Cycle: 190 Cost fn : Min 168.620755 Max 1304.976792 CPU: 7.906 > Cycle: 191 Cost fn : Min 168.616626 Max 636.281992 CPU: 7.934 > Cycle: 192 Cost fn : Min 168.616626 Max 1853.655100 CPU: 7.962 > Cycle: 193 Cost fn : Min 168.510464 Max 11693.519064 CPU: 7.991 > Cycle: 194 Cost fn : Min 168.396908 Max 558.496859 CPU: 8.019 > Cycle: 195 Cost fn : Min 168.396908 Max 736.000414 CPU: 8.047 > Cycle: 196 Cost fn : Min 168.396908 Max 7742.708220 CPU: 8.075 > Cycle: 197 Cost fn : Min 168.396908 Max 2057.585360 CPU: 8.104 > Cycle: 198 Cost fn : Min 168.396908 Max 594.751867 CPU: 8.132 > Cycle: 199 Cost fn : Min 168.320020 Max 3842.786589 CPU: 8.160 > Cycle: 200 Cost fn : Min 168.320020 Max 784.811853 CPU: 8.189 > Cycle: 201 Cost fn : Min 168.320020 Max 363.870073 CPU: 8.217 > Cycle: 202 Cost fn : Min 168.244203 Max 8782.244351 CPU: 8.245 > Cycle: 203 Cost fn : Min 168.244203 Max 2087.807149 CPU: 8.273 > Cycle: 204 Cost fn : Min 168.244203 Max 572.994468 CPU: 8.303 > Cycle: 205 Cost fn : Min 168.244203 Max 4379.758174 CPU: 8.333 > Cycle: 206 Cost fn : Min 168.186810 Max 690.807282 CPU: 8.363 > Cycle: 207 Cost fn : Min 167.879551 Max 4396.955181 CPU: 8.391 > Cycle: 208 Cost fn : Min 167.879551 Max 8112.977633 CPU: 8.419 > Cycle: 209 Cost fn : Min 167.879551 Max 3707.351005 CPU: 8.447 > Cycle: 210 Cost fn : Min 167.879551 Max 1295.255826 CPU: 8.475 > Cycle: 211 Cost fn : Min 167.878786 Max 560.770509 CPU: 8.504 > Cycle: 212 Cost fn : Min 167.831796 Max 488.530087 CPU: 8.533 > Cycle: 213 Cost fn : Min 167.831796 Max 529.172918 CPU: 8.561 > Cycle: 214 Cost fn : Min 167.831796 Max 505.736777 CPU: 8.589 > Cycle: 215 Cost fn : Min 167.330469 Max 487.043180 CPU: 8.618 > Cycle: 216 Cost fn : Min 167.330469 Max 5179.470663 CPU: 8.646 > Cycle: 217 Cost fn : Min 167.330469 Max 2891.130139 CPU: 8.674 > Cycle: 218 Cost fn : Min 166.688761 Max 1012.939182 CPU: 8.703 > Cycle: 219 Cost fn : Min 166.688761 Max 7690.079352 CPU: 8.732 > Cycle: 220 Cost fn : Min 166.688761 Max 2851.409444 CPU: 8.762 > Cycle: 221 Cost fn : Min 166.688761 Max 264.594642 CPU: 8.792 > Cycle: 222 Cost fn : Min 166.485251 Max 362.653085 CPU: 8.822 > Cycle: 223 Cost fn : Min 166.485251 Max 3119.897802 CPU: 8.850 > Cycle: 224 Cost fn : Min 166.256385 Max 637.595937 CPU: 8.880 > Cycle: 225 Cost fn : Min 166.256385 Max 670.241080 CPU: 8.908 > Cycle: 226 Cost fn : Min 166.256385 Max 426.213019 CPU: 8.936 > Cycle: 227 Cost fn : Min 165.758947 Max 333.095874 CPU: 8.965 > Cycle: 228 Cost fn : Min 165.753620 Max 2543.368831 CPU: 8.994 > Cycle: 229 Cost fn : Min 165.427824 Max 333.474226 CPU: 9.022 > Cycle: 230 Cost fn : Min 165.003347 Max 326.687706 CPU: 9.050 > Cycle: 231 Cost fn : Min 165.003347 Max 451.844896 CPU: 9.079 > Cycle: 232 Cost fn : Min 165.003347 Max 5333.845094 CPU: 9.107 > Cycle: 233 Cost fn : Min 165.003347 Max 4544.039742 CPU: 9.136 > Cycle: 234 Cost fn : Min 165.003347 Max 253.863754 CPU: 9.164 > Cycle: 235 Cost fn : Min 164.313548 Max 781.686182 CPU: 9.192 > Cycle: 236 Cost fn : Min 164.313548 Max 2258.137980 CPU: 9.220 > Cycle: 237 Cost fn : Min 164.313548 Max 1943.614207 CPU: 9.248 > Cycle: 238 Cost fn : Min 164.279975 Max 1320.423712 CPU: 9.276 > Cycle: 239 Cost fn : Min 164.279975 Max 14073.995775 CPU: 9.305 > Cycle: 240 Cost fn : Min 163.759490 Max 8620.230271 CPU: 9.334 > Cycle: 241 Cost fn : Min 163.759490 Max 9771.483552 CPU: 9.362 > Cycle: 242 Cost fn : Min 163.759490 Max 5865.413955 CPU: 9.390 > Cycle: 243 Cost fn : Min 163.737775 Max 1740.915207 CPU: 9.418 > Cycle: 244 Cost fn : Min 163.737775 Max 6222.183562 CPU: 9.447 > Cycle: 245 Cost fn : Min 163.737775 Max 7608.787850 CPU: 9.475 > Cycle: 246 Cost fn : Min 163.737775 Max 4585.041918 CPU: 9.503 > Cycle: 247 Cost fn : Min 163.737775 Max 8669.396151 CPU: 9.531 > Cycle: 248 Cost fn : Min 163.700376 Max 736.158274 CPU: 9.560 > Cycle: 249 Cost fn : Min 163.681962 Max 768.036249 CPU: 9.588 > Cycle: 250 Cost fn : Min 163.681962 Max 1214.785752 CPU: 9.616 > Cycle: 251 Cost fn : Min 163.681962 Max 578.964115 CPU: 9.644 > Cycle: 252 Cost fn : Min 163.681962 Max 12059.903865 CPU: 9.672 > Cycle: 253 Cost fn : Min 163.681962 Max 1087.941212 CPU: 9.701 > Cycle: 254 Cost fn : Min 163.681962 Max 9004.799818 CPU: 9.729 > Cycle: 255 Cost fn : Min 163.653127 Max 1803.924356 CPU: 9.757 > Cycle: 256 Cost fn : Min 163.653127 Max 802.234018 CPU: 9.785 > Cycle: 257 Cost fn : Min 163.653127 Max 294.729056 CPU: 9.813 > Cycle: 258 Cost fn : Min 163.653127 Max 3065.491887 CPU: 9.841 > Cycle: 259 Cost fn : Min 163.576339 Max 300.363176 CPU: 9.870 > Cycle: 260 Cost fn : Min 163.576339 Max 5649.576785 CPU: 9.899 > Cycle: 261 Cost fn : Min 163.576339 Max 1704.324562 CPU: 9.927 > Cycle: 262 Cost fn : Min 163.560226 Max 1002.489805 CPU: 9.956 > Cycle: 263 Cost fn : Min 163.560226 Max 3249.555702 CPU: 9.984 > Cycle: 264 Cost fn : Min 159.735799 Max 3590.196974 CPU: 10.012 > Cycle: 265 Cost fn : Min 159.735799 Max 3075.071324 CPU: 10.040 > Cycle: 266 Cost fn : Min 159.735799 Max 8229.762074 CPU: 10.068 > Cycle: 267 Cost fn : Min 159.735799 Max 517.651483 CPU: 10.097 > Cycle: 268 Cost fn : Min 159.517904 Max 813.945118 CPU: 10.125 > Cycle: 269 Cost fn : Min 159.517904 Max 5435.894702 CPU: 10.153 > Cycle: 270 Cost fn : Min 159.517904 Max 309.244572 CPU: 10.181 > Cycle: 271 Cost fn : Min 159.247494 Max 7671.623857 CPU: 10.209 > Cycle: 272 Cost fn : Min 159.128833 Max 542.905182 CPU: 10.237 > Cycle: 273 Cost fn : Min 159.128833 Max 2612.933442 CPU: 10.265 > Cycle: 274 Cost fn : Min 159.128833 Max 3663.682688 CPU: 10.293 > Cycle: 275 Cost fn : Min 159.128833 Max 729.755277 CPU: 10.323 > Cycle: 276 Cost fn : Min 159.128833 Max 2280.365981 CPU: 10.351 > Cycle: 277 Cost fn : Min 159.128833 Max 415.952442 CPU: 10.379 > Cycle: 278 Cost fn : Min 159.128833 Max 809.428496 CPU: 10.407 > Cycle: 279 Cost fn : Min 158.825810 Max 457.685359 CPU: 10.435 > Cycle: 280 Cost fn : Min 158.749902 Max 746.098049 CPU: 10.463 > Cycle: 281 Cost fn : Min 158.749902 Max 1556.286643 CPU: 10.491 > Cycle: 282 Cost fn : Min 158.516434 Max 245.789641 CPU: 10.519 > Cycle: 283 Cost fn : Min 158.516434 Max 5868.737527 CPU: 10.548 > Cycle: 284 Cost fn : Min 158.516434 Max 578.632307 CPU: 10.576 > Cycle: 285 Cost fn : Min 158.516434 Max 405.913881 CPU: 10.604 > Cycle: 286 Cost fn : Min 158.335933 Max 295.483575 CPU: 10.632 > Cycle: 287 Cost fn : Min 158.263206 Max 1425.413813 CPU: 10.660 > Cycle: 288 Cost fn : Min 158.143140 Max 1122.064510 CPU: 10.688 > Cycle: 289 Cost fn : Min 158.143140 Max 8436.817386 CPU: 10.717 > Cycle: 290 Cost fn : Min 158.143140 Max 1660.245549 CPU: 10.745 > Cycle: 291 Cost fn : Min 158.143140 Max 1356.171324 CPU: 10.773 > Cycle: 292 Cost fn : Min 158.143140 Max 990.860437 CPU: 10.801 > Cycle: 293 Cost fn : Min 158.143140 Max 795.727567 CPU: 10.830 > Cycle: 294 Cost fn : Min 156.963638 Max 403.885300 CPU: 10.858 > Cycle: 295 Cost fn : Min 156.963638 Max 416.454118 CPU: 10.886 > Cycle: 296 Cost fn : Min 156.963638 Max 3519.550105 CPU: 10.915 > Cycle: 297 Cost fn : Min 156.632290 Max 319.124514 CPU: 10.944 > Cycle: 298 Cost fn : Min 156.632290 Max 315.697554 CPU: 10.972 > Cycle: 299 Cost fn : Min 156.632290 Max 1715.953700 CPU: 11.000 > Cycle: 300 Cost fn : Min 156.580404 Max 14499.917397 CPU: 11.028 1185c1164 < 4 Fractional 3 x 0.57812 0.57812 --- > 4 Fractional 3 x 0.57813 0.57813 1195c1174 < 14 Fractional 6 y 0.26562 0.26562 --- > 14 Fractional 6 y 0.26563 0.26563 1205c1184 < 24 Fractional 9 z 0.95312 0.95312 --- > 24 Fractional 9 z 0.95313 0.95313 1213c1192 < 32 Fractional 12 y 0.14062 0.14062 --- > 32 Fractional 12 y 0.14063 0.14063 1220c1199 < Time for Global Optimiser = 11.6736 seconds --- > Time for Global Optimiser = 11.0245 seconds 1258,1328c1237,1307 < Cycle: 0 Energy: 87889.726120 Gnorm: 51915.154867 CPU: 11.676 < Cycle: 1 Energy: 44227.639112 Gnorm: 23453.955660 CPU: 11.676 < Cycle: 2 Energy: 28701.767056 Gnorm: 17819.548096 CPU: 11.677 < Cycle: 3 Energy: 21743.528614 Gnorm: 10994.574455 CPU: 11.677 < Cycle: 4 Energy: 18637.314721 Gnorm: 8462.377250 CPU: 11.678 < Cycle: 5 Energy: 16514.369139 Gnorm: 7532.915501 CPU: 11.678 < Cycle: 6 Energy: 14879.580739 Gnorm: 6169.199834 CPU: 11.679 < Cycle: 7 Energy: 13506.160635 Gnorm: 5732.990495 CPU: 11.679 < Cycle: 8 Energy: 12335.727894 Gnorm: 4931.900578 CPU: 11.680 < Cycle: 9 Energy: 11251.256407 Gnorm: 4721.985551 CPU: 11.680 < Cycle: 10 Energy: 10332.395240 Gnorm: 4001.160458 CPU: 11.681 < Cycle: 11 Energy: 9361.247594 Gnorm: 4194.487560 CPU: 11.681 < Cycle: 12 Energy: 8375.693627 Gnorm: 3491.986347 CPU: 11.681 < Cycle: 13 Energy: 7412.573043 Gnorm: 3453.250068 CPU: 11.682 < Cycle: 14 Energy: 6209.401130 Gnorm: 3288.169839 CPU: 11.682 < Cycle: 15 Energy: 4613.084434 Gnorm: 3027.310841 CPU: 11.683 < Cycle: 16 Energy: 2267.136052 Gnorm: 2360.133776 CPU: 11.684 < Cycle: 17 Energy: 153.869698 Gnorm: 287.258706 CPU: 11.684 < Cycle: 18 Energy: -8.864076 Gnorm: 71.956325 CPU: 11.685 < Cycle: 19 Energy: -132.930751 Gnorm: 69.664781 CPU: 11.685 < Cycle: 20 Energy: -159.937264 Gnorm: 34.896065 CPU: 11.686 < Cycle: 21 Energy: -218.348957 Gnorm: 58.755438 CPU: 11.686 < Cycle: 22 Energy: -267.355939 Gnorm: 34.803800 CPU: 11.687 < Cycle: 23 Energy: -301.746076 Gnorm: 20.376831 CPU: 11.687 < Cycle: 24 Energy: -322.340392 Gnorm: 17.852517 CPU: 11.688 < Cycle: 25 Energy: -343.560638 Gnorm: 18.794250 CPU: 11.688 < Cycle: 26 Energy: -358.270712 Gnorm: 14.783174 CPU: 11.689 < Cycle: 27 Energy: -392.939047 Gnorm: 12.296500 CPU: 11.689 < Cycle: 28 Energy: -408.776802 Gnorm: 7.401203 CPU: 11.689 < Cycle: 29 Energy: -411.450411 Gnorm: 5.051066 CPU: 11.690 < Cycle: 30 Energy: -413.414499 Gnorm: 4.567721 CPU: 11.690 < Cycle: 31 Energy: -417.550327 Gnorm: 5.614222 CPU: 11.691 < Cycle: 32 Energy: -421.887898 Gnorm: 5.124854 CPU: 11.691 < Cycle: 33 Energy: -425.325404 Gnorm: 3.801628 CPU: 11.691 < Cycle: 34 Energy: -428.040333 Gnorm: 2.977749 CPU: 11.692 < Cycle: 35 Energy: -428.853635 Gnorm: 2.114384 CPU: 11.692 < Cycle: 36 Energy: -429.789655 Gnorm: 1.964828 CPU: 11.693 < Cycle: 37 Energy: -430.282479 Gnorm: 2.458472 CPU: 11.693 < Cycle: 38 Energy: -431.546347 Gnorm: 2.274502 CPU: 11.693 < Cycle: 39 Energy: -432.241621 Gnorm: 1.902641 CPU: 11.694 < Cycle: 40 Energy: -432.911010 Gnorm: 2.125399 CPU: 11.694 < Cycle: 41 Energy: -433.571541 Gnorm: 2.083400 CPU: 11.694 < Cycle: 42 Energy: -434.106277 Gnorm: 1.574346 CPU: 11.694 < Cycle: 43 Energy: -434.735866 Gnorm: 2.216418 CPU: 11.695 < Cycle: 44 Energy: -435.503432 Gnorm: 1.534644 CPU: 11.695 < Cycle: 45 Energy: -435.850324 Gnorm: 1.420831 CPU: 11.695 < Cycle: 46 Energy: -436.165881 Gnorm: 1.147672 CPU: 11.696 < Cycle: 47 Energy: -436.351048 Gnorm: 0.794667 CPU: 11.696 < Cycle: 48 Energy: -436.452850 Gnorm: 0.900265 CPU: 11.697 < Cycle: 49 Energy: -436.632779 Gnorm: 0.649429 CPU: 11.697 < Cycle: 50 Energy: -436.672293 Gnorm: 0.524491 CPU: 11.697 < Cycle: 51 Energy: -436.713925 Gnorm: 0.371993 CPU: 11.698 < Cycle: 52 Energy: -436.751963 Gnorm: 0.407030 CPU: 11.698 < Cycle: 53 Energy: -436.776490 Gnorm: 0.401194 CPU: 11.698 < Cycle: 54 Energy: -436.818129 Gnorm: 0.283613 CPU: 11.699 < Cycle: 55 Energy: -436.856808 Gnorm: 0.358921 CPU: 11.699 < Cycle: 56 Energy: -436.870682 Gnorm: 0.327920 CPU: 11.699 < Cycle: 57 Energy: -436.899778 Gnorm: 0.507387 CPU: 11.700 < Cycle: 58 Energy: -437.058883 Gnorm: 1.622504 CPU: 11.700 < Cycle: 59 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.700 < Cycle: 60 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.701 < Cycle: 61 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.701 < Cycle: 62 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.701 < Cycle: 63 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.702 < Cycle: 64 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.702 < Cycle: 65 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.702 < Cycle: 66 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.703 < Cycle: 67 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.703 < Cycle: 68 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.703 < Cycle: 69 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.703 < Cycle: 70 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.704 --- > Cycle: 0 Energy: 87889.726120 Gnorm: 51915.154867 CPU: 11.026 > Cycle: 1 Energy: 44227.639112 Gnorm: 23453.955660 CPU: 11.030 > Cycle: 2 Energy: 28701.767056 Gnorm: 17819.548096 CPU: 11.034 > Cycle: 3 Energy: 21743.528614 Gnorm: 10994.574455 CPU: 11.038 > Cycle: 4 Energy: 18637.314721 Gnorm: 8462.377250 CPU: 11.041 > Cycle: 5 Energy: 16514.369139 Gnorm: 7532.915501 CPU: 11.044 > Cycle: 6 Energy: 14879.580739 Gnorm: 6169.199834 CPU: 11.047 > Cycle: 7 Energy: 13506.160635 Gnorm: 5732.990495 CPU: 11.051 > Cycle: 8 Energy: 12335.727894 Gnorm: 4931.900578 CPU: 11.054 > Cycle: 9 Energy: 11251.256407 Gnorm: 4721.985551 CPU: 11.058 > Cycle: 10 Energy: 10332.395240 Gnorm: 4001.160458 CPU: 11.061 > Cycle: 11 Energy: 9361.247594 Gnorm: 4194.487560 CPU: 11.064 > Cycle: 12 Energy: 8375.693627 Gnorm: 3491.986347 CPU: 11.068 > Cycle: 13 Energy: 7412.573043 Gnorm: 3453.250068 CPU: 11.071 > Cycle: 14 Energy: 6209.401130 Gnorm: 3288.169839 CPU: 11.075 > Cycle: 15 Energy: 4613.084434 Gnorm: 3027.310841 CPU: 11.079 > Cycle: 16 Energy: 2267.136052 Gnorm: 2360.133776 CPU: 11.084 > Cycle: 17 Energy: 153.869698 Gnorm: 287.258706 CPU: 11.089 > Cycle: 18 Energy: -8.864076 Gnorm: 71.956325 CPU: 11.094 > Cycle: 19 Energy: -132.930751 Gnorm: 69.664781 CPU: 11.098 > Cycle: 20 Energy: -159.937264 Gnorm: 34.896065 CPU: 11.101 > Cycle: 21 Energy: -218.348957 Gnorm: 58.755438 CPU: 11.104 > Cycle: 22 Energy: -267.355939 Gnorm: 34.803800 CPU: 11.108 > Cycle: 23 Energy: -301.746076 Gnorm: 20.376831 CPU: 11.111 > Cycle: 24 Energy: -322.340392 Gnorm: 17.852517 CPU: 11.114 > Cycle: 25 Energy: -343.560638 Gnorm: 18.794250 CPU: 11.118 > Cycle: 26 Energy: -358.270712 Gnorm: 14.783174 CPU: 11.121 > Cycle: 27 Energy: -392.939047 Gnorm: 12.296500 CPU: 11.124 > Cycle: 28 Energy: -408.776802 Gnorm: 7.401203 CPU: 11.127 > Cycle: 29 Energy: -411.450411 Gnorm: 5.051066 CPU: 11.130 > Cycle: 30 Energy: -413.414499 Gnorm: 4.567721 CPU: 11.133 > Cycle: 31 Energy: -417.550327 Gnorm: 5.614222 CPU: 11.136 > Cycle: 32 Energy: -421.887898 Gnorm: 5.124854 CPU: 11.139 > Cycle: 33 Energy: -425.325404 Gnorm: 3.801628 CPU: 11.141 > Cycle: 34 Energy: -428.040333 Gnorm: 2.977749 CPU: 11.144 > Cycle: 35 Energy: -428.853635 Gnorm: 2.114384 CPU: 11.147 > Cycle: 36 Energy: -429.789655 Gnorm: 1.964828 CPU: 11.150 > Cycle: 37 Energy: -430.282479 Gnorm: 2.458472 CPU: 11.152 > Cycle: 38 Energy: -431.546347 Gnorm: 2.274503 CPU: 11.155 > Cycle: 39 Energy: -432.241621 Gnorm: 1.902641 CPU: 11.158 > Cycle: 40 Energy: -432.911010 Gnorm: 2.125399 CPU: 11.160 > Cycle: 41 Energy: -433.571541 Gnorm: 2.083400 CPU: 11.163 > Cycle: 42 Energy: -434.106277 Gnorm: 1.574346 CPU: 11.165 > Cycle: 43 Energy: -434.735866 Gnorm: 2.216418 CPU: 11.168 > Cycle: 44 Energy: -435.503432 Gnorm: 1.534645 CPU: 11.171 > Cycle: 45 Energy: -435.850324 Gnorm: 1.420831 CPU: 11.173 > Cycle: 46 Energy: -436.165881 Gnorm: 1.147672 CPU: 11.176 > Cycle: 47 Energy: -436.351048 Gnorm: 0.794667 CPU: 11.179 > Cycle: 48 Energy: -436.452850 Gnorm: 0.900265 CPU: 11.182 > Cycle: 49 Energy: -436.632779 Gnorm: 0.649429 CPU: 11.185 > Cycle: 50 Energy: -436.672293 Gnorm: 0.524491 CPU: 11.188 > Cycle: 51 Energy: -436.713925 Gnorm: 0.371993 CPU: 11.190 > Cycle: 52 Energy: -436.751963 Gnorm: 0.407030 CPU: 11.192 > Cycle: 53 Energy: -436.776490 Gnorm: 0.401194 CPU: 11.195 > Cycle: 54 Energy: -436.818129 Gnorm: 0.283613 CPU: 11.197 > Cycle: 55 Energy: -436.856808 Gnorm: 0.358922 CPU: 11.200 > Cycle: 56 Energy: -436.870682 Gnorm: 0.327920 CPU: 11.203 > Cycle: 57 Energy: -436.899778 Gnorm: 0.507387 CPU: 11.206 > Cycle: 58 Energy: -437.058882 Gnorm: 1.622503 CPU: 11.209 > Cycle: 59 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.213 > Cycle: 60 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.215 > Cycle: 61 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.218 > Cycle: 62 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.220 > Cycle: 63 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.222 > Cycle: 64 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.225 > Cycle: 65 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.227 > Cycle: 66 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.230 > Cycle: 67 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.232 > Cycle: 68 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.235 > Cycle: 69 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.237 > Cycle: 70 Energy: -437.880258 Gnorm: 2.197750 CPU: 11.240 1333,1334c1312,1313 < Final energy = -437.88025936 eV < Final Gnorm = 2.19774373 --- > Final energy = -437.88025790 eV > Final Gnorm = 2.19774970 1339,1342c1318,1321 < Interatomic potentials = 124.64466781 eV < Monopole - monopole (real) = -232.41023847 eV < Monopole - monopole (recip)= -330.11468870 eV < Monopole - monopole (total)= -562.52492717 eV --- > Interatomic potentials = 124.64468667 eV > Monopole - monopole (real) = -232.41025585 eV > Monopole - monopole (recip)= -330.11468872 eV > Monopole - monopole (total)= -562.52494456 eV 1344c1323 < Total lattice energy = -437.88025936 eV --- > Total lattice energy = -437.88025790 eV 1346c1325 < Total lattice energy = -42248.7514 kJ/(mole unit cells) --- > Total lattice energy = -42248.7513 kJ/(mole unit cells) 1360c1339 < 6 O2 c 0.876117 0.876117 0.332175 0.000000 --- > 6 O2 c 0.876118 0.876118 0.332175 0.000000 1376,1386c1355,1365 < 2 Ti2 c 1.728985 1.728985 -27.696755 0.000000 < 3 Ti3 c 0.323946 0.323946 -45.405398 0.000000 < 4 Ti4 c -1.624764 -1.624764 27.263527 0.000000 < 5 O1 c 1.896015 1.896015 20.301723 0.000000 < 6 O2 c 3.018139 3.018139 3.237555 0.000000 < 7 O3 c 5.544017 5.544017 -10.938336 0.000000 < 8 O4 c -6.772115 -6.772115 -14.761996 0.000000 < 9 O5 c -1.191407 -1.191407 -11.011299 0.000000 < 10 O6 c 0.300731 0.300731 1.025937 0.000000 < 11 O7 c 7.668701 7.668701 17.503738 0.000000 < 12 O8 c -0.579816 -0.579816 13.697617 0.000000 --- > 2 Ti2 c 1.728975 1.728975 -27.696883 0.000000 > 3 Ti3 c 0.323946 0.323946 -45.405366 0.000000 > 4 Ti4 c -1.624792 -1.624792 27.263764 0.000000 > 5 O1 c 1.896008 1.896008 20.301785 0.000000 > 6 O2 c 3.018168 3.018168 3.237468 0.000000 > 7 O3 c 5.544016 5.544016 -10.938461 0.000000 > 8 O4 c -6.772103 -6.772103 -14.762025 0.000000 > 9 O5 c -1.191413 -1.191413 -11.011393 0.000000 > 10 O6 c 0.300735 0.300735 1.026030 0.000000 > 11 O7 c 7.668693 7.668693 17.503776 0.000000 > 12 O8 c -0.579805 -0.579805 13.697708 0.000000 1388c1367 < Maximum abs 7.668701 7.668701 45.405398 0.000000 --- > Maximum abs 7.668693 7.668693 45.405366 0.000000 1392c1371 < Time to end of optimisation = 11.7052 seconds --- > Time to end of optimisation = 11.2432 seconds 1403,1406c1382,1385 < Interatomic potentials = 124.64466781 eV < Monopole - monopole (real) = -232.41023847 eV < Monopole - monopole (recip)= -330.11468870 eV < Monopole - monopole (total)= -562.52492717 eV --- > Interatomic potentials = 124.64468667 eV > Monopole - monopole (real) = -232.41025585 eV > Monopole - monopole (recip)= -330.11468872 eV > Monopole - monopole (total)= -562.52494456 eV 1408c1387 < Total lattice energy = -437.88025936 eV --- > Total lattice energy = -437.88025790 eV 1410c1389 < Total lattice energy = -42248.7514 kJ/(mole unit cells) --- > Total lattice energy = -42248.7513 kJ/(mole unit cells) 1430,1556c1409,1524 < Cycle: 0 Energy: -437.880259 Gnorm: 2.197744 CPU: 11.706 < Cycle: 1 Energy: -438.192889 Gnorm: 1.045563 CPU: 11.706 < Cycle: 2 Energy: -438.385830 Gnorm: 0.935967 CPU: 11.707 < Cycle: 3 Energy: -438.498064 Gnorm: 0.663156 CPU: 11.707 < Cycle: 4 Energy: -438.769042 Gnorm: 1.067818 CPU: 11.707 < Cycle: 5 Energy: -438.972651 Gnorm: 1.206529 CPU: 11.708 < Cycle: 6 Energy: -439.130247 Gnorm: 0.729820 CPU: 11.708 < Cycle: 7 Energy: -439.245284 Gnorm: 0.578218 CPU: 11.708 < Cycle: 8 Energy: -439.303653 Gnorm: 0.488252 CPU: 11.709 < Cycle: 9 Energy: -439.352992 Gnorm: 0.594039 CPU: 11.709 < Cycle: 10 Energy: -439.391720 Gnorm: 0.442662 CPU: 11.709 < Cycle: 11 Energy: -439.420452 Gnorm: 0.372691 CPU: 11.709 < Cycle: 12 Energy: -439.454667 Gnorm: 0.494048 CPU: 11.710 < Cycle: 13 Energy: -439.501873 Gnorm: 0.470098 CPU: 11.710 < Cycle: 14 Energy: -439.713840 Gnorm: 0.725741 CPU: 11.710 < Cycle: 15 Energy: -439.770216 Gnorm: 0.524852 CPU: 11.711 < Cycle: 16 Energy: -439.820909 Gnorm: 0.599885 CPU: 11.711 < Cycle: 17 Energy: -439.885917 Gnorm: 0.617450 CPU: 11.711 < Cycle: 18 Energy: -440.008636 Gnorm: 0.604551 CPU: 11.712 < Cycle: 19 Energy: -440.085525 Gnorm: 0.713586 CPU: 11.712 < Cycle: 20 Energy: -440.134171 Gnorm: 0.392975 CPU: 11.712 < Cycle: 21 Energy: -440.159769 Gnorm: 0.230035 CPU: 11.713 < Cycle: 22 Energy: -440.169465 Gnorm: 0.234746 CPU: 11.713 < Cycle: 23 Energy: -440.175779 Gnorm: 0.180111 CPU: 11.713 < Cycle: 24 Energy: -440.252445 Gnorm: 0.412609 CPU: 11.714 < Cycle: 25 Energy: -440.282174 Gnorm: 0.264326 CPU: 11.714 < Cycle: 26 Energy: -440.290563 Gnorm: 0.239006 CPU: 11.715 < Cycle: 27 Energy: -440.309818 Gnorm: 0.312344 CPU: 11.715 < Cycle: 28 Energy: -440.322581 Gnorm: 0.269454 CPU: 11.715 < Cycle: 29 Energy: -440.341644 Gnorm: 0.238380 CPU: 11.716 < Cycle: 30 Energy: -440.347510 Gnorm: 0.138286 CPU: 11.716 < Cycle: 31 Energy: -440.350530 Gnorm: 0.133023 CPU: 11.716 < Cycle: 32 Energy: -440.354596 Gnorm: 0.144456 CPU: 11.717 < Cycle: 33 Energy: -440.357300 Gnorm: 0.119450 CPU: 11.717 < Cycle: 34 Energy: -440.367316 Gnorm: 0.144303 CPU: 11.717 < Cycle: 35 Energy: -440.376878 Gnorm: 0.163867 CPU: 11.718 < Cycle: 36 Energy: -440.383348 Gnorm: 0.250273 CPU: 11.718 < Cycle: 37 Energy: -440.393540 Gnorm: 0.167189 CPU: 11.718 < Cycle: 38 Energy: -440.400371 Gnorm: 0.137226 CPU: 11.719 < Cycle: 39 Energy: -440.402966 Gnorm: 0.123919 CPU: 11.719 < Cycle: 40 Energy: 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Energy: -440.417856 Gnorm: 0.074522 CPU: 11.370 > Cycle: 47 Energy: -440.418769 Gnorm: 0.064095 CPU: 11.372 > Cycle: 48 Energy: -440.419310 Gnorm: 0.052990 CPU: 11.375 > Cycle: 49 Energy: -440.420735 Gnorm: 0.060371 CPU: 11.377 > Cycle: 50 Energy: -440.421430 Gnorm: 0.054895 CPU: 11.380 > Cycle: 51 Energy: -440.421774 Gnorm: 0.044937 CPU: 11.382 > Cycle: 52 Energy: -440.422287 Gnorm: 0.038452 CPU: 11.385 > Cycle: 53 Energy: -440.422797 Gnorm: 0.059506 CPU: 11.387 > Cycle: 54 Energy: -440.423549 Gnorm: 0.054434 CPU: 11.390 > Cycle: 55 Energy: -440.424227 Gnorm: 0.051597 CPU: 11.392 > Cycle: 56 Energy: -440.425252 Gnorm: 0.081643 CPU: 11.394 > Cycle: 57 Energy: -440.426586 Gnorm: 0.066917 CPU: 11.397 > Cycle: 58 Energy: -440.427333 Gnorm: 0.069090 CPU: 11.399 > Cycle: 59 Energy: -440.427913 Gnorm: 0.038489 CPU: 11.402 > Cycle: 60 Energy: -440.428215 Gnorm: 0.031026 CPU: 11.404 > Cycle: 61 Energy: -440.428342 Gnorm: 0.029136 CPU: 11.407 > Cycle: 62 Energy: -440.428615 Gnorm: 0.039671 CPU: 11.409 > Cycle: 63 Energy: -440.428832 Gnorm: 0.028367 CPU: 11.412 > Cycle: 64 Energy: -440.428971 Gnorm: 0.024762 CPU: 11.414 > Cycle: 65 Energy: -440.429398 Gnorm: 0.053194 CPU: 11.417 > Cycle: 66 Energy: -440.429759 Gnorm: 0.034098 CPU: 11.419 > Cycle: 67 Energy: -440.429896 Gnorm: 0.028566 CPU: 11.422 > Cycle: 68 Energy: -440.430044 Gnorm: 0.021025 CPU: 11.424 > Cycle: 69 Energy: -440.430152 Gnorm: 0.019780 CPU: 11.427 > Cycle: 70 Energy: -440.430208 Gnorm: 0.017994 CPU: 11.429 > Cycle: 71 Energy: -440.430276 Gnorm: 0.017122 CPU: 11.432 > Cycle: 72 Energy: -440.430334 Gnorm: 0.019695 CPU: 11.435 > Cycle: 73 Energy: -440.430418 Gnorm: 0.027150 CPU: 11.437 > Cycle: 74 Energy: -440.430809 Gnorm: 0.017108 CPU: 11.440 > Cycle: 75 Energy: -440.430940 Gnorm: 0.014955 CPU: 11.443 > Cycle: 76 Energy: -440.431054 Gnorm: 0.020502 CPU: 11.445 > Cycle: 77 Energy: -440.431122 Gnorm: 0.024130 CPU: 11.447 > Cycle: 78 Energy: -440.431255 Gnorm: 0.025072 CPU: 11.450 > Cycle: 79 Energy: -440.431360 Gnorm: 0.020941 CPU: 11.452 > Cycle: 80 Energy: -440.431410 Gnorm: 0.016423 CPU: 11.455 > Cycle: 81 Energy: -440.431452 Gnorm: 0.013853 CPU: 11.457 > Cycle: 82 Energy: -440.431492 Gnorm: 0.013991 CPU: 11.460 > Cycle: 83 Energy: -440.431517 Gnorm: 0.007962 CPU: 11.462 > Cycle: 84 Energy: -440.431543 Gnorm: 0.008502 CPU: 11.465 > Cycle: 85 Energy: -440.431563 Gnorm: 0.007527 CPU: 11.467 > Cycle: 86 Energy: -440.431619 Gnorm: 0.006224 CPU: 11.470 > Cycle: 87 Energy: -440.431627 Gnorm: 0.009543 CPU: 11.473 > Cycle: 88 Energy: -440.431646 Gnorm: 0.005535 CPU: 11.475 > Cycle: 89 Energy: -440.431679 Gnorm: 0.009131 CPU: 11.478 > Cycle: 90 Energy: -440.431686 Gnorm: 0.005969 CPU: 11.481 > Cycle: 91 Energy: -440.431692 Gnorm: 0.004028 CPU: 11.483 > Cycle: 92 Energy: -440.431697 Gnorm: 0.006556 CPU: 11.486 > Cycle: 93 Energy: -440.431711 Gnorm: 0.006125 CPU: 11.488 > Cycle: 94 Energy: -440.431722 Gnorm: 0.005510 CPU: 11.491 > Cycle: 95 Energy: -440.431728 Gnorm: 0.004578 CPU: 11.494 > Cycle: 96 Energy: -440.431731 Gnorm: 0.003626 CPU: 11.496 > Cycle: 97 Energy: -440.431737 Gnorm: 0.006475 CPU: 11.499 > Cycle: 98 Energy: -440.431743 Gnorm: 0.005676 CPU: 11.501 > Cycle: 99 Energy: -440.431748 Gnorm: 0.004659 CPU: 11.504 > Cycle: 100 Energy: -440.431750 Gnorm: 0.002630 CPU: 11.506 > Cycle: 101 Energy: -440.431752 Gnorm: 0.002730 CPU: 11.509 > Cycle: 102 Energy: -440.431753 Gnorm: 0.003254 CPU: 11.511 > Cycle: 103 Energy: -440.431758 Gnorm: 0.004430 CPU: 11.514 > Cycle: 104 Energy: -440.431767 Gnorm: 0.003080 CPU: 11.516 > Cycle: 105 Energy: -440.431770 Gnorm: 0.003244 CPU: 11.519 > Cycle: 106 Energy: -440.431774 Gnorm: 0.005410 CPU: 11.522 > Cycle: 107 Energy: -440.431778 Gnorm: 0.003514 CPU: 11.524 > Cycle: 108 Energy: -440.431780 Gnorm: 0.003420 CPU: 11.527 > Cycle: 109 Energy: -440.431782 Gnorm: 0.002684 CPU: 11.529 > Cycle: 110 Energy: -440.431783 Gnorm: 0.002357 CPU: 11.532 > Cycle: 111 Energy: -440.431784 Gnorm: 0.002329 CPU: 11.534 > Cycle: 112 Energy: -440.431786 Gnorm: 0.002729 CPU: 11.537 > Cycle: 113 Energy: -440.431788 Gnorm: 0.002222 CPU: 11.540 > Cycle: 114 Energy: -440.431788 Gnorm: 0.001624 CPU: 11.542 > Cycle: 115 Energy: -440.431790 Gnorm: 0.001975 CPU: 11.545 1562,1563c1530,1531 < Final energy = -440.43179479 eV < Final Gnorm = 0.00047079 --- > Final energy = -440.43179055 eV > Final Gnorm = 0.00071669 1568,1571c1536,1539 < Interatomic potentials = 123.72131985 eV < Monopole - monopole (real) = -233.63209687 eV < Monopole - monopole (recip)= -330.52101776 eV < Monopole - monopole (total)= -564.15311463 eV --- > Interatomic potentials = 123.72294041 eV > Monopole - monopole (real) = -233.63370059 eV > Monopole - monopole (recip)= -330.52103036 eV > Monopole - monopole (total)= -564.15473095 eV 1573c1541 < Total lattice energy = -440.43179479 eV --- > Total lattice energy = -440.43179055 eV 1575c1543 < Total lattice energy = -42494.9356 kJ/(mole unit cells) --- > Total lattice energy = -42494.9352 kJ/(mole unit cells) 1585,1595c1553,1563 < 2 Ti2 c 0.500060 0.500060 0.750000 0.000000 < 3 Ti3 c 0.000095 0.000095 0.500000 0.000000 < 4 Ti4 c 0.500060 0.500060 0.250002 0.000000 < 5 O1 c 0.217275 0.217275 0.642961 0.000000 < 6 O2 c 0.782907 0.782907 0.357042 0.000000 < 7 O3 c 0.282933 0.282933 0.392972 0.000000 < 8 O4 c 0.717220 0.717220 0.107045 0.000000 < 9 O5 c 0.217202 0.217202 0.142970 0.000000 < 10 O6 c 0.282849 0.282849 0.892965 0.000000 < 11 O7 c 0.782834 0.782834 0.857048 0.000000 < 12 O8 c 0.717304 0.717304 0.607052 0.000000 --- > 2 Ti2 c 0.500123 0.500123 0.749988 0.000000 > 3 Ti3 c 0.000195 0.000195 0.499985 0.000000 > 4 Ti4 c 0.500124 0.500124 0.249989 0.000000 > 5 O1 c 0.217407 0.217407 0.642923 0.000000 > 6 O2 c 0.783040 0.783040 0.357009 0.000000 > 7 O3 c 0.283023 0.283023 0.392944 0.000000 > 8 O4 c 0.717220 0.717220 0.107027 0.000000 > 9 O5 c 0.217255 0.217255 0.142945 0.000000 > 10 O6 c 0.282851 0.282851 0.892934 0.000000 > 11 O7 c 0.782889 0.782889 0.857038 0.000000 > 12 O8 c 0.717393 0.717393 0.607030 0.000000 1605,1615c1573,1583 < 2 Ti2 c 0.001069 0.001069 0.000256 0.000000 < 3 Ti3 c 0.002517 0.002517 -0.005397 0.000000 < 4 Ti4 c 0.000928 0.000928 0.003501 0.000000 < 5 O1 c 0.000056 0.000056 0.002837 0.000000 < 6 O2 c 0.000362 0.000362 0.002669 0.000000 < 7 O3 c 0.003301 0.003301 0.005746 0.000000 < 8 O4 c 0.002832 0.002832 -0.000858 0.000000 < 9 O5 c -0.001069 -0.001069 0.001055 0.000000 < 10 O6 c 0.001769 0.001769 0.003176 0.000000 < 11 O7 c -0.001445 -0.001446 -0.004141 0.000000 < 12 O8 c 0.004743 0.004743 0.003187 0.000000 --- > 2 Ti2 c 0.000531 0.000531 -0.006954 0.000000 > 3 Ti3 c 0.005652 0.005652 0.003512 0.000000 > 4 Ti4 c 0.001630 0.001630 0.000308 0.000000 > 5 O1 c 0.005913 0.005913 0.000658 0.000000 > 6 O2 c 0.006433 0.006433 -0.005007 0.000000 > 7 O3 c 0.002368 0.002368 -0.003841 0.000000 > 8 O4 c -0.001126 -0.001126 0.001927 0.000000 > 9 O5 c 0.002212 0.002212 -0.007282 0.000000 > 10 O6 c -0.000917 -0.000917 -0.005832 0.000000 > 11 O7 c 0.004905 0.004905 0.006774 0.000000 > 12 O8 c 0.002356 0.002356 -0.003844 0.000000 1617c1585 < Maximum abs 0.004743 0.004743 0.005746 0.000000 --- > Maximum abs 0.006433 0.006433 0.007282 0.000000 1621c1589 < Time to end of optimisation = 11.7475 seconds --- > Time to end of optimisation = 11.5484 seconds 1628c1596 < Peak dynamic memory used = 0.58 MB --- > Peak dynamic memory used = 0.57 MB 1636,1638c1604,1606 < Calculation of reciprocal space energy and derivatives 0.0748 < Calculation of real space energy and derivatives 10.9779 < Global summation overhead 0.0829 --- > Calculation of reciprocal space energy and derivatives 0.1329 > Calculation of real space energy and derivatives 11.0879 > Global summation overhead 0.0011 1640c1608 < Total CPU time 11.8169 --- > Total CPU time 11.5489 1646c1614 < Job Finished at 16:35.25 21st December 2016 --- > Job Finished at 17:17.28 29th July 2013 example25.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 17c16 < Job Started at 16:35.38 21st December 2016 --- > Job Started at 09:27.22 29th July 2013 19c18 < Number of CPUs = 16 --- > Number of CPUs = 1 21c20 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 176a176,318 > ******************************************************************************** > * 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: 1.187 > ** Hessian calculated ** > Cycle: 1 Energy: -382.034439 Gnorm: 2.390180 CPU: 2.049 > Cycle: 2 Energy: -382.038940 Gnorm: 1.869842 CPU: 2.902 > Cycle: 3 Energy: -382.044500 Gnorm: 0.878841 CPU: 3.751 > Cycle: 4 Energy: -382.045745 Gnorm: 0.409973 CPU: 4.601 > Cycle: 5 Energy: -382.046091 Gnorm: 0.035334 CPU: 5.450 > Cycle: 6 Energy: -382.046092 Gnorm: 0.021170 CPU: 6.306 > Cycle: 7 Energy: -382.046092 Gnorm: 0.002717 CPU: 7.159 > > > **** 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 = 8.0100 seconds > > > Peak dynamic memory used = 0.59 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.4859 > Calculation of real space energy and derivatives 2.6740 > Calculation of free energy and derivatives 7.9033 > Calculation of matrix inversion 0.0060 > Symmetry generation of equivalent positions 0.0002 > -------------------------------------------------------------------------------- > Total CPU time 8.0101 > -------------------------------------------------------------------------------- > 178,180c320 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example25.grs 183c323 < Program terminated by processor 0 in methodok --- > Job Finished at 09:27.30 29th July 2013 example26.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 19c18 < Job Started at 16:35.49 21st December 2016 --- > Job Started at 16:43.57 29th July 2013 21c20 < Number of CPUs = 16 --- > Number of CPUs = 1 23c22 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 264a264,1061 > ******************************************************************************** > * 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: 0.014 > ** Hessian calculated ** > Cycle: 1 Energy: -315.172727 Gnorm: 0.362449 CPU: 0.029 > Cycle: 2 Energy: -315.173273 Gnorm: 0.057909 CPU: 0.041 > Cycle: 3 Energy: -315.173281 Gnorm: 0.002412 CPU: 0.053 > > > **** Optimisation achieved **** > > > Final energy = -315.17328097 eV > Final Gnorm = 0.00009270 > > 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 > > > ******************************************************************************** > * 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: 0.097 > ** Hessian calculated ** > Cycle: 1 Energy: -309.799854 Gnorm: 0.555717 CPU: 0.112 > Cycle: 2 Energy: -309.800799 Gnorm: 0.051393 CPU: 0.124 > Cycle: 3 Energy: -309.800806 Gnorm: 0.003040 CPU: 0.136 > > > **** Optimisation achieved **** > > > Final enthalpy = -309.80080558 eV > Final Gnorm = 0.00009612 > > 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 = 0.1722 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: 0.180 > ** Hessian calculated ** > Cycle: 1 Energy: -304.563835 Gnorm: 0.679302 CPU: 0.195 > Cycle: 2 Energy: -304.565100 Gnorm: 0.070721 CPU: 0.206 > Cycle: 3 Energy: -304.565126 Gnorm: 0.001669 CPU: 0.218 > > > **** 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 = 0.2542 seconds > > > Peak dynamic memory used = 0.61 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0046 > Calculation of reciprocal space energy using symmetry 0.0067 > Calculation of real space energy and derivatives 0.0651 > Calculation of real space energy using symmetry 0.1653 > Symmetry generation of equivalent positions 0.0009 > -------------------------------------------------------------------------------- > Total CPU time 0.2542 > -------------------------------------------------------------------------------- > 266,268c1063 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example26.grs 271c1066 < Program terminated by processor 0 in methodok --- > Job Finished at 16:43.57 29th July 2013 example27.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 12d11 < * conjugate - use conjugate gradients minimiser * 15c14 < Job Started at 16:36.01 21st December 2016 --- > Job Started at 09:27.30 29th July 2013 17c16 < Number of CPUs = 16 --- > Number of CPUs = 1 19c18 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 172c171,173 < Conjugate gradient optimiser to be used --- > Newton-Raphson optimiser to be used > > BFGS hessian update to be used 178,412c179,181 < Cycle: 0 Energy: -243.111953 Gnorm: 0.040576 CPU: 0.181 < Cycle: 1 Energy: -243.112232 Gnorm: 0.030883 CPU: 0.182 < Cycle: 2 Energy: -243.113555 Gnorm: 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Cycle: 104 Energy: -243.118954 Gnorm: 0.002586 CPU: 2.354 < Cycle: 105 Energy: -243.118957 Gnorm: 0.002527 CPU: 2.372 < Cycle: 106 Energy: -243.118959 Gnorm: 0.003087 CPU: 2.389 < Cycle: 107 Energy: -243.118964 Gnorm: 0.002960 CPU: 2.409 < Cycle: 108 Energy: -243.118965 Gnorm: 0.002510 CPU: 2.431 < Cycle: 109 Energy: -243.118969 Gnorm: 0.002411 CPU: 2.451 < Cycle: 110 Energy: -243.118970 Gnorm: 0.003222 CPU: 2.474 < Cycle: 111 Energy: -243.118975 Gnorm: 0.003188 CPU: 2.492 < Cycle: 112 Energy: -243.118977 Gnorm: 0.002371 CPU: 2.509 < Cycle: 113 Energy: -243.118979 Gnorm: 0.002352 CPU: 2.526 < Cycle: 114 Energy: -243.118981 Gnorm: 0.003148 CPU: 2.541 < Cycle: 115 Energy: -243.118985 Gnorm: 0.003086 CPU: 2.562 < Cycle: 116 Energy: -243.118987 Gnorm: 0.002310 CPU: 2.578 < Cycle: 117 Energy: -243.118990 Gnorm: 0.002271 CPU: 2.590 < Cycle: 118 Energy: -243.118991 Gnorm: 0.003131 CPU: 2.607 < Cycle: 119 Energy: -243.118995 Gnorm: 0.003032 CPU: 2.620 < Cycle: 120 Energy: -243.118997 Gnorm: 0.002283 CPU: 2.637 < Cycle: 121 Energy: -243.119000 Gnorm: 0.002269 CPU: 2.658 < Cycle: 122 Energy: -243.119001 Gnorm: 0.002975 CPU: 2.677 < Cycle: 123 Energy: -243.119005 Gnorm: 0.002924 CPU: 2.691 < Cycle: 124 Energy: -243.119007 Gnorm: 0.002227 CPU: 2.708 < Cycle: 125 Energy: -243.119009 Gnorm: 0.002190 CPU: 2.725 < Cycle: 126 Energy: -243.119011 Gnorm: 0.002951 CPU: 2.741 < Cycle: 127 Energy: -243.119014 Gnorm: 0.002854 CPU: 2.758 < Cycle: 128 Energy: -243.119016 Gnorm: 0.002159 CPU: 2.775 < Cycle: 129 Energy: -243.119018 Gnorm: 0.002104 CPU: 2.795 < Cycle: 130 Energy: -243.119020 Gnorm: 0.002900 CPU: 2.818 < Cycle: 131 Energy: -243.119023 Gnorm: 0.002690 CPU: 2.844 < Cycle: 132 Energy: -243.119025 Gnorm: 0.002100 CPU: 2.868 < Cycle: 133 Energy: -243.119027 Gnorm: 0.001995 CPU: 2.890 < Cycle: 134 Energy: -243.119028 Gnorm: 0.002657 CPU: 2.920 < Cycle: 135 Energy: -243.119032 Gnorm: 0.002077 CPU: 2.941 < Cycle: 136 Energy: -243.119033 Gnorm: 0.002432 CPU: 2.952 < Cycle: 137 Energy: 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Cycle: 154 Energy: -243.119067 Gnorm: 0.002031 CPU: 3.255 < Cycle: 155 Energy: -243.119070 Gnorm: 0.001973 CPU: 3.272 < Cycle: 156 Energy: -243.119070 Gnorm: 0.002232 CPU: 3.296 < Cycle: 157 Energy: -243.119073 Gnorm: 0.002129 CPU: 3.318 < Cycle: 158 Energy: -243.119074 Gnorm: 0.001972 CPU: 3.338 < Cycle: 159 Energy: -243.119076 Gnorm: 0.001866 CPU: 3.356 < Cycle: 160 Energy: -243.119077 Gnorm: 0.002353 CPU: 3.376 < Cycle: 161 Energy: -243.119080 Gnorm: 0.002327 CPU: 3.402 < Cycle: 162 Energy: -243.119081 Gnorm: 0.001826 CPU: 3.426 < Cycle: 163 Energy: -243.119082 Gnorm: 0.001800 CPU: 3.449 < Cycle: 164 Energy: -243.119083 Gnorm: 0.002327 CPU: 3.472 < Cycle: 165 Energy: -243.119086 Gnorm: 0.002262 CPU: 3.490 < Cycle: 166 Energy: -243.119087 Gnorm: 0.001774 CPU: 3.506 < Cycle: 167 Energy: -243.119088 Gnorm: 0.001731 CPU: 3.518 < Cycle: 168 Energy: -243.119089 Gnorm: 0.002321 CPU: 3.535 < Cycle: 169 Energy: -243.119091 Gnorm: 0.002220 CPU: 3.554 < Cycle: 170 Energy: -243.119092 Gnorm: 0.001766 CPU: 3.572 < Cycle: 171 Energy: -243.119094 Gnorm: 0.001754 CPU: 3.590 < Cycle: 172 Energy: -243.119095 Gnorm: 0.002180 CPU: 3.601 < Cycle: 173 Energy: -243.119097 Gnorm: 0.002146 CPU: 3.618 < Cycle: 174 Energy: -243.119098 Gnorm: 0.001719 CPU: 3.638 < Cycle: 175 Energy: -243.119099 Gnorm: 0.001688 CPU: 3.659 < Cycle: 176 Energy: -243.119100 Gnorm: 0.002157 CPU: 3.676 < Cycle: 177 Energy: -243.119102 Gnorm: 0.002080 CPU: 3.689 < Cycle: 178 Energy: -243.119103 Gnorm: 0.001669 CPU: 3.709 < Cycle: 179 Energy: -243.119105 Gnorm: 0.001618 CPU: 3.725 < Cycle: 180 Energy: -243.119105 Gnorm: 0.002231 CPU: 3.744 < Cycle: 181 Energy: -243.119107 Gnorm: 0.002204 CPU: 3.765 < Cycle: 182 Energy: -243.119108 Gnorm: 0.001583 CPU: 3.780 < Cycle: 183 Energy: -243.119109 Gnorm: 0.001572 CPU: 3.798 < Cycle: 184 Energy: -243.119110 Gnorm: 0.001842 CPU: 3.822 < Cycle: 185 Energy: -243.119112 Gnorm: 0.001455 CPU: 3.839 < Cycle: 186 Energy: -243.119112 Gnorm: 0.001931 CPU: 3.859 < Cycle: 187 Energy: -243.119114 Gnorm: 0.001356 CPU: 3.877 < Cycle: 188 Energy: -243.119115 Gnorm: 0.001649 CPU: 3.901 < Cycle: 189 Energy: -243.119116 Gnorm: 0.001353 CPU: 3.924 < Cycle: 190 Energy: -243.119117 Gnorm: 0.001781 CPU: 3.945 < Cycle: 191 Energy: -243.119119 Gnorm: 0.001238 CPU: 3.965 < Cycle: 192 Energy: -243.119121 Gnorm: 0.001258 CPU: 3.984 < Cycle: 193 Energy: -243.119122 Gnorm: 0.001405 CPU: 4.001 < Cycle: 194 Energy: -243.119123 Gnorm: 0.001737 CPU: 4.016 < Cycle: 195 Energy: -243.119126 Gnorm: 0.001212 CPU: 4.034 < Cycle: 196 Energy: -243.119127 Gnorm: 0.001253 CPU: 4.047 < Cycle: 197 Energy: -243.119128 Gnorm: 0.001478 CPU: 4.061 < Cycle: 198 Energy: -243.119130 Gnorm: 0.001594 CPU: 4.074 < Cycle: 199 Energy: -243.119133 Gnorm: 0.001316 CPU: 4.087 < Cycle: 200 Energy: -243.119134 Gnorm: 0.001954 CPU: 4.103 < Cycle: 201 Energy: -243.119135 Gnorm: 0.001600 CPU: 4.119 < Cycle: 202 Energy: -243.119136 Gnorm: 0.001406 CPU: 4.138 < Cycle: 203 Energy: -243.119137 Gnorm: 0.001248 CPU: 4.156 < Cycle: 204 Energy: -243.119137 Gnorm: 0.001564 CPU: 4.176 < Cycle: 205 Energy: -243.119139 Gnorm: 0.001101 CPU: 4.198 < Cycle: 206 Energy: -243.119140 Gnorm: 0.001097 CPU: 4.215 < Cycle: 207 Energy: -243.119140 Gnorm: 0.001098 CPU: 4.226 < Cycle: 208 Energy: -243.119141 Gnorm: 0.001135 CPU: 4.243 < Cycle: 209 Energy: -243.119142 Gnorm: 0.001320 CPU: 4.266 < Cycle: 210 Energy: -243.119143 Gnorm: 0.001856 CPU: 4.285 < Cycle: 211 Energy: -243.119144 Gnorm: 0.001844 CPU: 4.305 < Cycle: 212 Energy: -243.119145 Gnorm: 0.001308 CPU: 4.330 < Cycle: 213 Energy: -243.119146 Gnorm: 0.001315 CPU: 4.347 < Cycle: 214 Energy: -243.119146 Gnorm: 0.001772 CPU: 4.361 < Cycle: 215 Energy: -243.119148 Gnorm: 0.001786 CPU: 4.376 < Cycle: 216 Energy: -243.119148 Gnorm: 0.001282 CPU: 4.394 < Cycle: 217 Energy: -243.119149 Gnorm: 0.001283 CPU: 4.412 < Cycle: 218 Energy: -243.119149 Gnorm: 0.001725 CPU: 4.430 < Cycle: 219 Energy: -243.119151 Gnorm: 0.001720 CPU: 4.449 < Cycle: 220 Energy: -243.119151 Gnorm: 0.001255 CPU: 4.467 < Cycle: 221 Energy: -243.119152 Gnorm: 0.001250 CPU: 4.481 < Cycle: 222 Energy: -243.119152 Gnorm: 0.001482 CPU: 4.496 < Cycle: 223 Energy: -243.119153 Gnorm: 0.001232 CPU: 4.515 < Cycle: 224 Energy: -243.119154 Gnorm: 0.001457 CPU: 4.531 < Cycle: 225 Energy: -243.119155 Gnorm: 0.001181 CPU: 4.545 < Cycle: 226 Energy: -243.119155 Gnorm: 0.001562 CPU: 4.559 < Cycle: 227 Energy: -243.119156 Gnorm: 0.001269 CPU: 4.577 < Cycle: 228 Energy: -243.119156 Gnorm: 0.001351 CPU: 4.596 < Cycle: 229 Energy: -243.119158 Gnorm: 0.001134 CPU: 4.611 < Cycle: 230 Energy: -243.119158 Gnorm: 0.001584 CPU: 4.629 < Cycle: 231 Energy: -243.119159 Gnorm: 0.001306 CPU: 4.647 < Cycle: 232 Energy: -243.119159 Gnorm: 0.001231 CPU: 4.667 < Cycle: 233 Energy: -243.119160 Gnorm: 0.001068 CPU: 4.686 < Cycle: 234 Energy: -243.119161 Gnorm: 0.001366 CPU: 4.704 --- > Cycle: 0 Energy: -243.111953 Gnorm: 0.040576 CPU: 0.007 > ** Hessian calculated ** > Cycle: 1 Energy: -243.119218 Gnorm: 0.000625 CPU: 0.013 418,419c187,188 < Final energy = -243.11916170 eV < Final Gnorm = 0.00095084 --- > Final energy = -243.11921928 eV > Final Gnorm = 0.00001845 424,427c193,196 < Interatomic potentials = 35.47547741 eV < Monopole - monopole (real) = -78.24122200 eV < Monopole - monopole (recip)= -200.35341711 eV < Monopole - monopole (total)= -278.59463911 eV --- > Interatomic potentials = 35.51766004 eV > Monopole - monopole (real) = -115.57703545 eV > Monopole - monopole (recip)= -163.05984388 eV > Monopole - monopole (total)= -278.63687932 eV 429c198 < Total lattice energy = -243.11916170 eV --- > Total lattice energy = -243.11921928 eV 431c200 < Total lattice energy = -23457.2827 kJ/(mole unit cells) --- > Total lattice energy = -23457.2882 kJ/(mole unit cells) 440,443c209,212 < 1 Mg c 0.501181 0.502363 -4.250763 0.000000 < 2 Mg c 0.001181 0.002363 -4.250763 0.000000 < 3 O c 0.501181 0.002362 -4.250651 0.000000 < 4 O c 0.001181 0.502362 -4.250651 0.000000 --- > 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 448,453c217,222 < 9 Mg c 0.502361 0.004722 -2.150395 0.000000 < 10 Mg c 0.002361 0.504722 -2.150395 0.000000 < 11 O c 0.502361 0.504722 -2.150395 0.000000 < 12 O c 0.002361 0.004722 -2.150395 0.000000 < 13 O s 0.501182 0.002364 -4.250651 0.000000 < 14 O s 0.001182 0.502364 -4.250651 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 456,457c225,226 < 17 O s 0.502361 0.504722 -2.150395 0.000000 < 18 O s 0.002361 0.004722 -2.150395 0.000000 --- > 17 O s 0.502361 0.504722 -2.153091 0.000000 > 18 O s 0.002361 0.004722 -2.153091 0.000000 466,469c235,238 < 1 Mg c 0.000121 0.000242 0.006364 0.000000 < 2 Mg c 0.000119 0.000240 0.006364 0.000000 < 3 O c -0.000799 -0.001610 0.006663 0.000000 < 4 O c -0.000802 -0.001605 0.006663 0.000000 --- > 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 474c243 < 9 Mg c 0.000000 0.000000 0.007398 0.000000 --- > 9 Mg c 0.000000 0.000000 0.000194 0.000000 478,479c247,248 < 13 O s 0.000797 0.001607 0.006666 0.000000 < 14 O s 0.000801 0.001602 0.006666 0.000000 --- > 13 O s 0.000064 0.000147 -0.000001 0.000000 > 14 O s 0.000078 0.000134 -0.000001 0.000000 485c254 < Maximum abs 0.000802 0.001610 0.007398 0.000000 --- > Maximum abs 0.000078 0.000147 0.000194 0.000000 489c258 < Time to end of optimisation = 4.7209 seconds --- > Time to end of optimisation = 0.0187 seconds 492c261 < Peak dynamic memory used = 0.53 MB --- > Peak dynamic memory used = 0.56 MB 500,502c269,270 < Calculation of reciprocal space energy and derivatives 0.1633 < Calculation of real space energy and derivatives 0.0684 < Global summation overhead 0.1326 --- > Calculation of reciprocal space energy and derivatives 0.0051 > Calculation of real space energy and derivatives 0.0082 504c272 < Total CPU time 4.7212 --- > Total CPU time 0.0187 511c279 < Job Finished at 16:36.06 21st December 2016 --- > Job Finished at 09:27.30 29th July 2013 example28.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 18d17 < * conjugate - use conjugate gradients minimiser * 21c20 < Job Started at 16:36.17 21st December 2016 --- > Job Started at 09:27.30 29th July 2013 23c22 < Number of CPUs = 16 --- > Number of CPUs = 1 25c24 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 160a160,432 > ******************************************************************************** > * 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: 0.005 > ** Hessian calculated ** > Cycle: 1 Energy: -37.037804 Gnorm: 0.000433 CPU: 0.006 > > > **** 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 : > > K direction for n-a correction at gamma = 1.00000 1.00000 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) [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 = 0.0088 seconds > > ******************************************************************************** > * Defect calculation for configuration 1 : * > ******************************************************************************** > > 163c435 < !! ERROR : second derivatives unavailable in parallel --- > !! WARNING : Ambiguous vacancy specifier used 165a438,635 > 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: 0.014 > ** Hessian calculated ** > Cycle: 1 Defect Energy: 8.332045 Gnorm: 0.058767 CPU: 0.018 > Cycle: 2 Defect Energy: 8.332807 Gnorm: 0.039540 CPU: 0.019 > Cycle: 3 Defect Energy: 8.333324 Gnorm: 0.027657 CPU: 0.021 > Cycle: 4 Defect Energy: 8.333692 Gnorm: 0.019363 CPU: 0.022 > Cycle: 5 Defect Energy: 8.333955 Gnorm: 0.013557 CPU: 0.024 > Cycle: 6 Defect Energy: 8.334141 Gnorm: 0.009491 CPU: 0.025 > Cycle: 7 Defect Energy: 8.334272 Gnorm: 0.006644 CPU: 0.026 > Cycle: 8 Defect Energy: 8.334365 Gnorm: 0.004651 CPU: 0.028 > Cycle: 9 Defect Energy: 8.334430 Gnorm: 0.003256 CPU: 0.029 > Cycle: 10 Defect Energy: 8.334476 Gnorm: 0.002279 CPU: 0.031 > ** Hessian calculated ** > Cycle: 11 Defect Energy: 8.334508 Gnorm: 0.001597 CPU: 0.034 > Cycle: 12 Defect Energy: 8.334530 Gnorm: 0.001118 CPU: 0.035 > Cycle: 13 Defect Energy: 8.334546 Gnorm: 0.000782 CPU: 0.037 > Cycle: 14 Defect Energy: 8.334557 Gnorm: 0.000548 CPU: 0.038 > > > **** 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 = 0.0399 seconds > > > Peak dynamic memory used = 0.65 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of Bond Order energy and derivatives 0.0221 > Calculation of phonons 0.0005 > Calculation of scattering 0.0000 > Calculation for region 1 energy and derivatives (2-b) 0.0017 > Calculation for region 2a energy 0.0025 > Symmetry generation of equivalent positions 0.0007 > -------------------------------------------------------------------------------- > Total CPU time 0.0401 > -------------------------------------------------------------------------------- > > > Dump file written as example28.grs > > > > **** GULP has completed with 1 warning - beware! **** 167c637 < Program terminated by processor 0 in methodok --- > Job Finished at 09:27.30 29th July 2013 example29.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15d14 < * conjugate - use conjugate gradients minimiser * 18c17 < Job Started at 16:36.29 21st December 2016 --- > Job Started at 09:27.30 29th July 2013 20c19 < Number of CPUs = 16 --- > Number of CPUs = 1 22c21 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 161a161,294 > ******************************************************************************** > * 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: 5.754 > ** Hessian calculated ** > Cycle: 1 Energy: -63.616818 Gnorm: 0.153552 CPU: 5.763 > Cycle: 2 Energy: -63.617080 Gnorm: 0.041117 CPU: 5.773 > > > **** 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 : 163,165c296,454 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > -------------------------------------------------------------------------------- > 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 = 21.9354 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 = 0.57 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0042 > Calculation of reciprocal space energy using symmetry 0.0007 > Calculation of real space energy and derivatives 0.0272 > Calculation of real space energy using symmetry 0.0198 > Calculation of many-body energy and derivatives 21.8287 > Calculation of phonons 4.6549 > Calculation of scattering 0.0000 > Electronegativity equalisation 0.0403 > Symmetry generation of equivalent positions 0.0002 > -------------------------------------------------------------------------------- > Total CPU time 21.9360 > -------------------------------------------------------------------------------- 168c457 < Program terminated by processor 0 in methodok --- > Job Finished at 09:27.52 29th July 2013 example2.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 17c16 < Job Started at 16:36.41 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 19c18 < Number of CPUs = 16 --- > Number of CPUs = 1 21c20 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 188c187 < Cycle: 0 Sum sqs: 44.629893 Gnorm: 9302.085715 CPU: 0.203 --- > Cycle: 0 Sum sqs: 44.629893 Gnorm: 9302.085715 CPU: 0.014 190,193c189,192 < Cycle: 1 Sum sqs: 44.391505 Gnorm: 1868.540924 CPU: 0.206 < Cycle: 2 Sum sqs: 44.303615 Gnorm: 1348.759766 CPU: 0.209 < Cycle: 3 Sum sqs: 44.286570 Gnorm: 167.659023 CPU: 0.212 < Cycle: 4 Sum sqs: 44.285227 Gnorm: 0.038738 CPU: 0.215 --- > Cycle: 1 Sum sqs: 44.391505 Gnorm: 1868.540923 CPU: 0.025 > Cycle: 2 Sum sqs: 44.303615 Gnorm: 1348.759768 CPU: 0.036 > Cycle: 3 Sum sqs: 44.286570 Gnorm: 167.659023 CPU: 0.046 > Cycle: 4 Sum sqs: 44.285227 Gnorm: 0.038736 CPU: 0.056 201c200 < Final gradient norm = 0.038738 --- > Final gradient norm = 0.038736 222,224c221,223 < 2 -0.002509 Shell position 1 3 x < 3 0.036577 Shell position 1 3 y < 4 0.011214 Shell position 1 3 z --- > 2 -0.002507 Shell position 1 3 x > 3 0.036576 Shell position 1 3 y > 4 0.011211 Shell position 1 3 z 295c294 < Total time to end of fitting = 0.2166 seconds --- > Total time to end of fitting = 0.0575 seconds 333c332,334 < Conjugate gradient optimiser to be used --- > Newton-Raphson optimiser to be used > > BFGS hessian update to be used 337,418c338,342 < Cycle: 0 Energy: -386.129916 Gnorm: 0.739413 CPU: 0.218 < Cycle: 1 Energy: -386.139653 Gnorm: 0.961995 CPU: 0.218 < Cycle: 2 Energy: -386.141473 Gnorm: 0.600667 CPU: 0.219 < Cycle: 3 Energy: -386.144143 Gnorm: 0.832559 CPU: 0.219 < Cycle: 4 Energy: -386.147534 Gnorm: 0.859929 CPU: 0.219 < Cycle: 5 Energy: -386.149939 Gnorm: 0.437402 CPU: 0.220 < Cycle: 6 Energy: -386.150403 Gnorm: 0.297245 CPU: 0.220 < Cycle: 7 Energy: -386.152550 Gnorm: 0.854920 CPU: 0.221 < Cycle: 8 Energy: -386.154884 Gnorm: 0.475634 CPU: 0.221 < Cycle: 9 Energy: -386.155555 Gnorm: 0.384045 CPU: 0.222 < Cycle: 10 Energy: -386.155817 Gnorm: 0.254605 CPU: 0.222 < Cycle: 11 Energy: -386.157101 Gnorm: 0.242462 CPU: 0.223 < Cycle: 12 Energy: -386.158481 Gnorm: 0.285248 CPU: 0.223 < Cycle: 13 Energy: -386.159967 Gnorm: 0.327007 CPU: 0.224 < Cycle: 14 Energy: -386.160395 Gnorm: 0.368908 CPU: 0.224 < Cycle: 15 Energy: -386.160919 Gnorm: 0.326751 CPU: 0.224 < Cycle: 16 Energy: -386.161969 Gnorm: 0.659114 CPU: 0.225 < Cycle: 17 Energy: -386.165090 Gnorm: 0.551141 CPU: 0.225 < Cycle: 18 Energy: -386.165903 Gnorm: 0.337054 CPU: 0.226 < Cycle: 19 Energy: -386.166366 Gnorm: 0.324103 CPU: 0.226 < Cycle: 20 Energy: -386.166677 Gnorm: 0.270566 CPU: 0.227 < Cycle: 21 Energy: -386.166937 Gnorm: 0.247554 CPU: 0.227 < Cycle: 22 Energy: -386.167842 Gnorm: 0.200750 CPU: 0.227 < Cycle: 23 Energy: -386.167976 Gnorm: 0.203665 CPU: 0.228 < Cycle: 24 Energy: -386.168439 Gnorm: 0.074712 CPU: 0.228 < Cycle: 25 Energy: -386.168557 Gnorm: 0.265247 CPU: 0.229 < Cycle: 26 Energy: -386.168972 Gnorm: 0.099535 CPU: 0.229 < Cycle: 27 Energy: -386.169009 Gnorm: 0.077520 CPU: 0.230 < Cycle: 28 Energy: -386.169036 Gnorm: 0.092038 CPU: 0.230 < Cycle: 29 Energy: -386.169140 Gnorm: 0.125475 CPU: 0.231 < Cycle: 30 Energy: -386.169167 Gnorm: 0.068439 CPU: 0.231 < Cycle: 31 Energy: -386.169222 Gnorm: 0.090856 CPU: 0.231 < Cycle: 32 Energy: -386.169240 Gnorm: 0.047971 CPU: 0.232 < Cycle: 33 Energy: -386.169315 Gnorm: 0.149565 CPU: 0.232 < Cycle: 34 Energy: -386.169429 Gnorm: 0.146071 CPU: 0.233 < Cycle: 35 Energy: -386.169483 Gnorm: 0.089446 CPU: 0.233 < Cycle: 36 Energy: -386.169506 Gnorm: 0.063525 CPU: 0.233 < Cycle: 37 Energy: -386.169540 Gnorm: 0.086170 CPU: 0.234 < Cycle: 38 Energy: -386.169561 Gnorm: 0.041341 CPU: 0.234 < Cycle: 39 Energy: -386.169582 Gnorm: 0.081299 CPU: 0.235 < Cycle: 40 Energy: -386.169595 Gnorm: 0.038033 CPU: 0.235 < Cycle: 41 Energy: -386.169603 Gnorm: 0.036539 CPU: 0.235 < Cycle: 42 Energy: -386.169630 Gnorm: 0.083746 CPU: 0.236 < Cycle: 43 Energy: -386.169647 Gnorm: 0.053308 CPU: 0.236 < Cycle: 44 Energy: -386.169673 Gnorm: 0.100996 CPU: 0.237 < Cycle: 45 Energy: -386.169710 Gnorm: 0.034601 CPU: 0.237 < Cycle: 46 Energy: -386.169720 Gnorm: 0.061035 CPU: 0.237 < Cycle: 47 Energy: -386.169738 Gnorm: 0.036661 CPU: 0.238 < Cycle: 48 Energy: -386.169747 Gnorm: 0.033199 CPU: 0.238 < Cycle: 49 Energy: -386.169767 Gnorm: 0.076264 CPU: 0.239 < Cycle: 50 Energy: -386.169777 Gnorm: 0.027325 CPU: 0.239 < Cycle: 51 Energy: -386.169781 Gnorm: 0.031369 CPU: 0.240 < Cycle: 52 Energy: -386.169785 Gnorm: 0.037905 CPU: 0.240 < Cycle: 53 Energy: -386.169795 Gnorm: 0.030281 CPU: 0.240 < Cycle: 54 Energy: -386.169810 Gnorm: 0.093090 CPU: 0.241 < Cycle: 55 Energy: -386.169913 Gnorm: 0.091617 CPU: 0.241 < Cycle: 56 Energy: -386.169927 Gnorm: 0.041537 CPU: 0.242 < Cycle: 57 Energy: -386.169942 Gnorm: 0.046375 CPU: 0.242 < Cycle: 58 Energy: -386.169946 Gnorm: 0.016992 CPU: 0.243 < Cycle: 59 Energy: -386.169947 Gnorm: 0.009017 CPU: 0.243 < Cycle: 60 Energy: -386.169948 Gnorm: 0.009603 CPU: 0.243 < Cycle: 61 Energy: -386.169948 Gnorm: 0.010601 CPU: 0.244 < Cycle: 62 Energy: -386.169949 Gnorm: 0.003836 CPU: 0.244 < Cycle: 63 Energy: -386.169949 Gnorm: 0.008488 CPU: 0.245 < Cycle: 64 Energy: -386.169949 Gnorm: 0.004045 CPU: 0.245 < Cycle: 65 Energy: -386.169949 Gnorm: 0.008704 CPU: 0.246 < Cycle: 66 Energy: -386.169950 Gnorm: 0.007793 CPU: 0.246 < Cycle: 67 Energy: -386.169950 Gnorm: 0.004612 CPU: 0.246 < Cycle: 68 Energy: -386.169950 Gnorm: 0.003057 CPU: 0.247 < Cycle: 69 Energy: -386.169950 Gnorm: 0.009191 CPU: 0.247 < Cycle: 70 Energy: -386.169950 Gnorm: 0.002207 CPU: 0.248 < Cycle: 71 Energy: -386.169950 Gnorm: 0.003682 CPU: 0.248 < Cycle: 72 Energy: -386.169950 Gnorm: 0.005297 CPU: 0.248 < Cycle: 73 Energy: -386.169950 Gnorm: 0.004402 CPU: 0.249 < Cycle: 74 Energy: -386.169951 Gnorm: 0.004115 CPU: 0.249 < Cycle: 75 Energy: -386.169951 Gnorm: 0.005636 CPU: 0.250 < Cycle: 76 Energy: -386.169951 Gnorm: 0.007759 CPU: 0.250 < Cycle: 77 Energy: -386.169952 Gnorm: 0.009251 CPU: 0.250 < Cycle: 78 Energy: -386.169952 Gnorm: 0.004898 CPU: 0.251 < Cycle: 79 Energy: -386.169952 Gnorm: 0.002193 CPU: 0.251 < Cycle: 80 Energy: -386.169952 Gnorm: 0.001767 CPU: 0.252 < Cycle: 81 Energy: -386.169952 Gnorm: 0.001266 CPU: 0.252 --- > Cycle: 0 Energy: -386.129916 Gnorm: 0.739413 CPU: 0.060 > ** Hessian calculated ** > Cycle: 1 Energy: -386.166774 Gnorm: 0.343048 CPU: 0.062 > Cycle: 2 Energy: -386.169877 Gnorm: 0.065131 CPU: 0.066 > Cycle: 3 Energy: -386.169951 Gnorm: 0.012731 CPU: 0.068 424,425c348,349 < Final energy = -386.16995213 eV < Final Gnorm = 0.00061538 --- > Final energy = -386.16995224 eV > Final Gnorm = 0.00045345 430,434c354,358 < Interatomic potentials = 106.67750973 eV < Three-body potentials = 0.04824486 eV < Monopole - monopole (real) = -108.39998375 eV < Monopole - monopole (recip)= -384.49572297 eV < Monopole - monopole (total)= -492.89570672 eV --- > Interatomic potentials = 106.68131798 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 436c360 < Total lattice energy = -386.16995213 eV --- > Total lattice energy = -386.16995224 eV 447,449c371,373 < 1 Si c 0.464211 0.000000 0.333333 0.000000 < 2 O c 0.408413 0.277838 0.224207 0.000000 < 3 O s 0.428301 0.275361 0.212444 0.000000 --- > 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 454,456c378,380 < 4.837897 0.000000 0.000000 < -2.418948 4.189742 0.000000 < 0.000000 0.000000 5.347371 --- > 4.837879 0.000000 0.000000 > -2.418939 4.189726 0.000000 > 0.000000 0.000000 5.347047 462,464c386,388 < a 4.837897 Angstrom dE/de1(xx) 0.001691 eV/strain < b 4.837897 Angstrom dE/de2(yy) 0.000000 eV/strain < c 5.347371 Angstrom dE/de3(zz) 0.002835 eV/strain --- > 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 470c394 < Primitive cell volume = 108.388744 Angs**3 --- > Primitive cell volume = 108.381365 Angs**3 472c396 < Density of cell = 2.761819 g/cm**3 --- > Density of cell = 2.762007 g/cm**3 474c398 < Non-primitive cell volume = 108.388744 Angs**3 --- > Non-primitive cell volume = 108.381365 Angs**3 483,485c407,409 < 1 Si c 0.001407 0.000000 0.000000 0.000000 < 2 O c -0.000414 -0.000913 0.000105 0.000000 < 3 O s 0.001612 0.000764 -0.003688 0.000000 --- > 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 487c411 < Maximum abs 0.001612 0.000913 0.003688 0.000000 --- > Maximum abs 0.001477 0.002020 0.002270 0.000000 491c415 < Time to end of optimisation = 0.2540 seconds --- > Time to end of optimisation = 0.0712 seconds 502,508c426,431 < Calculation of reciprocal space energy and derivatives 0.0014 < Calculation of reciprocal space energy using symmetry 0.1318 < Calculation of real space energy using symmetry 0.0120 < Calculation of three-body energy and derivatives 0.0134 < Sum of squares for fitting 0.0018 < Symmetry generation of equivalent positions 0.0018 < Global summation overhead 0.1379 --- > Calculation of reciprocal space energy and derivatives 0.0003 > Calculation of reciprocal space energy using symmetry 0.0079 > Calculation of real space energy using symmetry 0.0503 > Calculation of three-body energy and derivatives 0.0068 > Sum of squares for fitting 0.0015 > Symmetry generation of equivalent positions 0.0011 510c433 < Total CPU time 0.2544 --- > Total CPU time 0.0712 517c440 < Job Finished at 16:36.41 21st December 2016 --- > Job Finished at 09:00.37 29th July 2013 example30.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.3.0 * Last modified = 29th September 2014 * 12d11 < * conjugate - use conjugate gradients minimiser * 15c14 < Job Started at 16:36.53 21st December 2016 --- > Job Started at 16:39.29 29th September 2014 17c16 < Number of CPUs = 16 --- > Number of CPUs = 1 19c18 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 41c40 < 5.042909 0.000000 0.000000 --- > 5.042909 -0.000000 0.000000 163c162 < Region 2-2 interaction = -75.13529853 eV --- > Region 2-2 interaction = -75.13529849 eV 165c164 < Total lattice energy = -195.18371547 eV --- > Total lattice energy = -195.18371544 eV 189c188,190 < Conjugate gradient optimiser to be used --- > Newton-Raphson optimiser to be used > > BFGS hessian update to be used 193,286c194,200 < Cycle: 0 Energy: -195.183715 Gnorm: 0.762852 CPU: 0.210 < Cycle: 1 Energy: -195.572153 Gnorm: 0.430188 CPU: 0.242 < Cycle: 2 Energy: -195.819090 Gnorm: 0.335939 CPU: 0.244 < Cycle: 3 Energy: -196.004727 Gnorm: 0.420122 CPU: 0.246 < Cycle: 4 Energy: -196.262014 Gnorm: 0.482441 CPU: 0.248 < Cycle: 5 Energy: -196.490741 Gnorm: 0.297021 CPU: 0.249 < Cycle: 6 Energy: -196.560942 Gnorm: 0.179983 CPU: 0.251 < Cycle: 7 Energy: -196.582652 Gnorm: 0.118523 CPU: 0.252 < Cycle: 8 Energy: -196.610791 Gnorm: 0.116221 CPU: 0.254 < Cycle: 9 Energy: -196.618762 Gnorm: 0.061760 CPU: 0.255 < Cycle: 10 Energy: -196.622521 Gnorm: 0.075222 CPU: 0.256 < Cycle: 11 Energy: -196.632439 Gnorm: 0.059555 CPU: 0.258 < Cycle: 12 Energy: -196.637536 Gnorm: 0.068982 CPU: 0.259 < Cycle: 13 Energy: -196.644637 Gnorm: 0.063597 CPU: 0.261 < Cycle: 14 Energy: -196.648896 Gnorm: 0.057532 CPU: 0.262 < Cycle: 15 Energy: -196.652083 Gnorm: 0.033306 CPU: 0.264 < Cycle: 16 Energy: -196.653720 Gnorm: 0.034326 CPU: 0.265 < Cycle: 17 Energy: -196.655098 Gnorm: 0.028096 CPU: 0.266 < Cycle: 18 Energy: -196.656306 Gnorm: 0.039089 CPU: 0.267 < Cycle: 19 Energy: -196.658124 Gnorm: 0.022158 CPU: 0.269 < Cycle: 20 Energy: -196.658566 Gnorm: 0.019478 CPU: 0.270 < Cycle: 21 Energy: -196.659055 Gnorm: 0.019565 CPU: 0.271 < Cycle: 22 Energy: -196.659461 Gnorm: 0.017945 CPU: 0.272 < Cycle: 23 Energy: -196.659889 Gnorm: 0.015654 CPU: 0.274 < Cycle: 24 Energy: -196.660273 Gnorm: 0.018554 CPU: 0.275 < Cycle: 25 Energy: -196.660869 Gnorm: 0.017174 CPU: 0.276 < Cycle: 26 Energy: -196.661188 Gnorm: 0.017842 CPU: 0.277 < Cycle: 27 Energy: -196.661761 Gnorm: 0.017903 CPU: 0.279 < Cycle: 28 Energy: -196.662076 Gnorm: 0.013913 CPU: 0.280 < Cycle: 29 Energy: -196.662471 Gnorm: 0.013388 CPU: 0.282 < Cycle: 30 Energy: -196.662584 Gnorm: 0.008122 CPU: 0.283 < Cycle: 31 Energy: -196.662685 Gnorm: 0.010959 CPU: 0.284 < Cycle: 32 Energy: -196.662864 Gnorm: 0.010420 CPU: 0.286 < Cycle: 33 Energy: -196.662996 Gnorm: 0.008524 CPU: 0.287 < Cycle: 34 Energy: -196.663068 Gnorm: 0.006371 CPU: 0.288 < Cycle: 35 Energy: -196.663120 Gnorm: 0.007432 CPU: 0.289 < Cycle: 36 Energy: -196.663192 Gnorm: 0.005329 CPU: 0.290 < Cycle: 37 Energy: -196.663237 Gnorm: 0.006842 CPU: 0.292 < Cycle: 38 Energy: -196.663315 Gnorm: 0.005882 CPU: 0.293 < Cycle: 39 Energy: -196.663358 Gnorm: 0.007032 CPU: 0.294 < Cycle: 40 Energy: -196.663387 Gnorm: 0.004715 CPU: 0.295 < Cycle: 41 Energy: -196.663422 Gnorm: 0.006184 CPU: 0.296 < Cycle: 42 Energy: -196.663473 Gnorm: 0.004754 CPU: 0.298 < Cycle: 43 Energy: -196.663517 Gnorm: 0.005552 CPU: 0.299 < Cycle: 44 Energy: -196.663552 Gnorm: 0.004741 CPU: 0.300 < Cycle: 45 Energy: -196.663585 Gnorm: 0.005678 CPU: 0.301 < Cycle: 46 Energy: -196.663621 Gnorm: 0.004940 CPU: 0.302 < Cycle: 47 Energy: -196.663671 Gnorm: 0.006349 CPU: 0.304 < Cycle: 48 Energy: -196.663710 Gnorm: 0.005126 CPU: 0.305 < Cycle: 49 Energy: -196.663744 Gnorm: 0.006285 CPU: 0.306 < Cycle: 50 Energy: -196.663766 Gnorm: 0.003588 CPU: 0.307 < Cycle: 51 Energy: -196.663783 Gnorm: 0.004224 CPU: 0.308 < Cycle: 52 Energy: -196.663809 Gnorm: 0.003805 CPU: 0.309 < Cycle: 53 Energy: -196.663829 Gnorm: 0.004311 CPU: 0.310 < Cycle: 54 Energy: -196.663848 Gnorm: 0.003490 CPU: 0.311 < Cycle: 55 Energy: -196.663866 Gnorm: 0.003748 CPU: 0.312 < Cycle: 56 Energy: -196.663886 Gnorm: 0.003018 CPU: 0.313 < Cycle: 57 Energy: -196.663904 Gnorm: 0.003943 CPU: 0.315 < Cycle: 58 Energy: -196.663925 Gnorm: 0.003230 CPU: 0.316 < Cycle: 59 Energy: -196.663939 Gnorm: 0.004517 CPU: 0.317 < Cycle: 60 Energy: -196.663950 Gnorm: 0.002662 CPU: 0.318 < Cycle: 61 Energy: -196.663963 Gnorm: 0.002462 CPU: 0.319 < Cycle: 62 Energy: -196.663973 Gnorm: 0.002653 CPU: 0.320 < Cycle: 63 Energy: -196.663987 Gnorm: 0.002632 CPU: 0.321 < Cycle: 64 Energy: -196.663994 Gnorm: 0.002105 CPU: 0.322 < Cycle: 65 Energy: -196.664004 Gnorm: 0.002137 CPU: 0.323 < Cycle: 66 Energy: -196.664009 Gnorm: 0.001866 CPU: 0.324 < Cycle: 67 Energy: -196.664015 Gnorm: 0.002677 CPU: 0.325 < Cycle: 68 Energy: -196.664025 Gnorm: 0.002291 CPU: 0.326 < Cycle: 69 Energy: -196.664036 Gnorm: 0.003280 CPU: 0.327 < Cycle: 70 Energy: -196.664041 Gnorm: 0.001614 CPU: 0.328 < Cycle: 71 Energy: -196.664046 Gnorm: 0.001678 CPU: 0.329 < Cycle: 72 Energy: -196.664050 Gnorm: 0.001583 CPU: 0.330 < Cycle: 73 Energy: -196.664053 Gnorm: 0.001766 CPU: 0.331 < Cycle: 74 Energy: -196.664057 Gnorm: 0.001817 CPU: 0.332 < Cycle: 75 Energy: -196.664065 Gnorm: 0.002150 CPU: 0.333 < Cycle: 76 Energy: -196.664076 Gnorm: 0.002832 CPU: 0.334 < Cycle: 77 Energy: -196.664090 Gnorm: 0.003119 CPU: 0.335 < Cycle: 78 Energy: -196.664097 Gnorm: 0.001704 CPU: 0.337 < Cycle: 79 Energy: -196.664100 Gnorm: 0.002035 CPU: 0.338 < Cycle: 80 Energy: -196.664103 Gnorm: 0.001186 CPU: 0.339 < Cycle: 81 Energy: -196.664104 Gnorm: 0.001423 CPU: 0.340 < Cycle: 82 Energy: -196.664109 Gnorm: 0.000995 CPU: 0.341 < Cycle: 83 Energy: -196.664110 Gnorm: 0.000919 CPU: 0.342 < Cycle: 84 Energy: -196.664111 Gnorm: 0.001054 CPU: 0.343 < Cycle: 85 Energy: -196.664113 Gnorm: 0.001060 CPU: 0.344 < Cycle: 86 Energy: -196.664115 Gnorm: 0.001079 CPU: 0.345 < Cycle: 87 Energy: -196.664117 Gnorm: 0.001331 CPU: 0.346 < Cycle: 88 Energy: -196.664120 Gnorm: 0.001615 CPU: 0.347 < Cycle: 89 Energy: -196.664124 Gnorm: 0.001406 CPU: 0.348 < Cycle: 90 Energy: -196.664125 Gnorm: 0.000676 CPU: 0.349 < Cycle: 91 Energy: -196.664126 Gnorm: 0.000713 CPU: 0.350 < Cycle: 92 Energy: -196.664127 Gnorm: 0.001107 CPU: 0.351 < Cycle: 93 Energy: -196.664129 Gnorm: 0.000945 CPU: 0.352 --- > Cycle: 0 Energy: -195.183715 Gnorm: 0.762852 CPU: 0.143 > ** Hessian calculated ** > Cycle: 1 Energy: -196.369748 Gnorm: 0.298346 CPU: 0.144 > Cycle: 2 Energy: -196.612181 Gnorm: 0.124009 CPU: 0.146 > Cycle: 3 Energy: -196.663188 Gnorm: 0.023900 CPU: 0.148 > Cycle: 4 Energy: -196.664117 Gnorm: 0.004896 CPU: 0.149 > Cycle: 5 Energy: -196.664153 Gnorm: 0.000514 CPU: 0.151 292,293c206,207 < Final energy = -196.66412989 eV < Final Gnorm = 0.00059573 --- > Final energy = -196.66415383 eV > Final Gnorm = 0.00004115 299c213 < Brenner potentials = -77.11914781 eV --- > Brenner potentials = -77.11782602 eV 303,304c217,218 < Region 1-2 interaction = -44.44091481 eV < Region 2-2 interaction = -75.10406727 eV --- > Region 1-2 interaction = -44.44401031 eV > Region 2-2 interaction = -75.10231750 eV 306c220 < Total lattice energy = -196.66412989 eV --- > Total lattice energy = -196.66415383 eV 308c222 < Total lattice energy = -18975.0822 kJ/(mole unit cells) --- > Total lattice energy = -18975.0846 kJ/(mole unit cells) 311c225 < Surface energy (region 1) = 13.503355 J/m**2 --- > Surface energy (region 1) = 13.503191 J/m**2 313,314c227,228 < Attachment energy = -32.51593197 eV < Attachment energy/unit = -5.41932200 eV --- > Attachment energy = -32.51843213 eV > Attachment energy/unit = -5.41973869 eV 323,338c237,252 < 1 C c 0.000000 0.000001 -6.190195 0.000000 < 2 C c 0.000003 0.000003 -4.671610 0.000000 < 3 C c 0.833417 0.333159 -4.133838 0.000000 < 4 C c 0.333159 0.833418 -4.133838 0.000000 < 5 C c 0.833424 0.833424 -4.133833 0.000000 < 6 C c 0.333331 0.333331 -4.101814 0.000000 < 7 C c 0.333329 0.333329 -2.545865 0.000000 < 8 C c 0.848787 0.302429 -2.612495 0.000000 < 9 C c 0.302429 0.848787 -2.612495 0.000000 < 10 C c 0.848792 0.848793 -2.612497 0.000000 < 11 C c 0.171026 0.657948 -1.993585 0.000000 < 12 C c 0.657948 0.171026 -1.993585 0.000000 < 13 C c 0.171022 0.171022 -1.993579 0.000000 < 14 C c 0.168572 0.662849 -0.580286 0.000000 < 15 C c 0.662849 0.168572 -0.580286 0.000000 < 16 C c 0.168580 0.168580 -0.580288 0.000000 --- > 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 363,378c277,292 < 1 C c -0.000299 -0.000296 0.000745 0.000000 < 2 C c 0.006398 0.006397 0.001464 0.000000 < 3 C c -0.006357 0.002309 0.002383 0.000000 < 4 C c 0.002667 -0.005922 0.002381 0.000000 < 5 C c -0.003781 -0.003757 0.002796 0.000000 < 6 C c -0.003097 -0.003126 0.002111 0.000000 < 7 C c -0.006940 -0.006987 0.004843 0.000000 < 8 C c 0.005554 0.003340 0.002972 0.000000 < 9 C c 0.002713 0.004687 0.002984 0.000000 < 10 C c 0.002913 0.003002 0.003871 0.000000 < 11 C c -0.000371 -0.007012 0.005011 0.000000 < 12 C c -0.007742 -0.001037 0.005010 0.000000 < 13 C c 0.003671 0.003770 0.005862 0.000000 < 14 C c -0.000570 0.000884 0.005882 0.000000 < 15 C c 0.000976 -0.000487 0.005880 0.000000 < 16 C c 0.001719 0.001717 0.005627 0.000000 --- > 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 396c310 < Maximum abs 0.007742 0.007012 0.005882 0.000000 --- > Maximum abs 0.000735 0.000731 0.000371 0.000000 400c314 < Time to end of optimisation = 0.3547 seconds --- > Time to end of optimisation = 0.1528 seconds 403c317 < Peak dynamic memory used = 0.57 MB --- > Peak dynamic memory used = 0.74 MB 411,412c325 < Calculation of Brenner energy and derivatives 0.2187 < Global summation overhead 0.2832 --- > Calculation of Brenner energy and derivatives 0.1468 414c327 < Total CPU time 0.3549 --- > Total CPU time 0.1528 418c331 < Job Finished at 16:36.53 21st December 2016 --- > Job Finished at 16:39.29 29th September 2014 example31.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 16c15 < Job Started at 16:37.04 21st December 2016 --- > Job Started at 09:27.53 29th July 2013 18c17 < Number of CPUs = 16 --- > Number of CPUs = 1 20c19 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 130a130,465 > ******************************************************************************** > * Output for configuration 1 * > ******************************************************************************** > > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 177.37585811 eV > Monopole - monopole (real) = -552.90191229 eV > Monopole - monopole (recip)= -567.97575221 eV > Monopole - monopole (total)= -1120.87766449 eV > -------------------------------------------------------------------------------- > Total lattice energy = -943.50180638 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: 0.013 > ** Hessian calculated ** > Cycle: 1 Energy: -943.517874 Gnorm: 0.000448 CPU: 0.029 > > > **** Optimisation achieved **** > > > Final energy = -943.51787527 eV > Final Gnorm = 0.00000554 > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 179.94479513 eV > Monopole - monopole (real) = -553.74589511 eV > Monopole - monopole (recip)= -569.71677529 eV > Monopole - monopole (total)= -1123.46267040 eV > -------------------------------------------------------------------------------- > Total lattice energy = -943.51787527 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 10.409662 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 = 20.666135 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 0.000031 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 = 0.0625 seconds > > > Peak dynamic memory used = 0.71 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0169 > Calculation of real space energy and derivatives 0.0380 > Calculation of phonons 0.0080 > Calculation of scattering 0.0000 > Calculation of matrix inversion 0.0004 > -------------------------------------------------------------------------------- > Total CPU time 0.0625 > -------------------------------------------------------------------------------- > 132,134c467 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example31.grs 137c470 < Program terminated by processor 0 in methodok --- > Job Finished at 09:27.53 29th July 2013 example32.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 11d10 < * conjugate - use conjugate gradients minimiser * 14c13 < Job Started at 16:37.16 21st December 2016 --- > Job Started at 09:27.53 29th July 2013 16c15 < Number of CPUs = 16 --- > Number of CPUs = 1 18c17 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 46,47c45,46 < Initial polymer dipoles : y = 0.000000 e.Angs < z = 0.000000 e.Angs --- > Initial polymer dipoles : y = -0.000000 e.Angs > z = -0.000000 e.Angs 289a289,819 > ******************************************************************************** > * 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: 0.113 > ** Hessian calculated ** > Cycle: 1 Energy: -2568.652581 Gnorm: 0.049863 CPU: 0.515 > Cycle: 2 Energy: -2568.954823 Gnorm: 0.075266 CPU: 0.685 > Cycle: 3 Energy: -2569.167209 Gnorm: 0.067821 CPU: 0.849 > ** Hessian calculated ** > Cycle: 4 Energy: -2569.656036 Gnorm: 0.053962 CPU: 1.091 > Cycle: 5 Energy: -2569.950122 Gnorm: 0.043520 CPU: 1.286 > Cycle: 6 Energy: -2570.307987 Gnorm: 0.061146 CPU: 1.494 > Cycle: 7 Energy: -2570.966368 Gnorm: 0.059423 CPU: 1.653 > Cycle: 8 Energy: -2571.440562 Gnorm: 0.044299 CPU: 1.775 > Cycle: 9 Energy: -2571.826576 Gnorm: 0.039218 CPU: 1.955 > Cycle: 10 Energy: -2571.985632 Gnorm: 0.030357 CPU: 2.117 > Cycle: 11 Energy: -2572.159656 Gnorm: 0.029902 CPU: 2.314 > Cycle: 12 Energy: -2572.320028 Gnorm: 0.034104 CPU: 2.507 > Cycle: 13 Energy: -2572.595078 Gnorm: 0.037212 CPU: 2.715 > ** Hessian calculated ** > Cycle: 14 Energy: -2573.579931 Gnorm: 0.014946 CPU: 3.030 > Cycle: 15 Energy: -2573.952917 Gnorm: 0.012166 CPU: 3.233 > Cycle: 16 Energy: -2574.108668 Gnorm: 0.028446 CPU: 3.381 > Cycle: 17 Energy: -2574.269327 Gnorm: 0.027216 CPU: 3.551 > Cycle: 18 Energy: -2574.431332 Gnorm: 0.016763 CPU: 3.700 > Cycle: 19 Energy: -2574.558714 Gnorm: 0.004141 CPU: 3.870 > ** Hessian has required structure > Cycle: 20 Energy: -2574.559293 Gnorm: 0.002275 CPU: 4.388 > ** Hessian has required structure > Cycle: 21 Energy: -2574.560838 Gnorm: 0.003558 CPU: 4.866 > ** Hessian has required structure > Cycle: 22 Energy: -2574.561277 Gnorm: 0.002197 CPU: 5.337 > ** Hessian has required structure > Cycle: 23 Energy: -2574.562118 Gnorm: 0.003670 CPU: 5.800 > ** Hessian has required structure > Cycle: 24 Energy: -2574.571298 Gnorm: 0.000052 CPU: 6.339 > ** Hessian has required structure > Cycle: 25 Energy: -2574.571311 Gnorm: 0.000003 CPU: 6.796 > ** 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 = 7.3114 seconds > > > Peak dynamic memory used = 4.00 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of real space energy and derivatives 4.8909 > Calculation of matrix inversion 0.0799 > Global summation overhead 0.0002 > -------------------------------------------------------------------------------- > Total CPU time 7.3114 > -------------------------------------------------------------------------------- > 291,293c821 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example32.grs 296c824 < Program terminated by processor 0 in methodok --- > Job Finished at 09:28.00 29th July 2013 example33.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 16c15 < Job Started at 16:37.28 21st December 2016 --- > Job Started at 09:28.00 29th July 2013 18c17 < Number of CPUs = 16 --- > Number of CPUs = 1 20c19 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 273c272 < Peak dynamic memory used = 0.74 MB --- > Peak dynamic memory used = 0.70 MB 281,283c280,281 < Calculation of real space energy and derivatives 0.0063 < Monte Carlo operations excluding energy 0.0214 < Global summation overhead 0.1890 --- > Calculation of real space energy and derivatives 0.0686 > Monte Carlo operations excluding energy 0.0243 285c283 < Total CPU time 0.2792 --- > Total CPU time 0.1034 289c287 < Job Finished at 16:37.28 21st December 2016 --- > Job Finished at 09:28.00 29th July 2013 example34.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 17c16 < Job Started at 16:37.40 21st December 2016 --- > Job Started at 17:22.54 28th July 2013 19c18 < Number of CPUs = 16 --- > Number of CPUs = 1 21c20 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 487c486 < Peak dynamic memory used = 1.36 MB --- > Peak dynamic memory used = 1.22 MB 495,497c494,495 < Calculation of real space energy and derivatives 0.0206 < Monte Carlo operations excluding energy 0.0599 < Global summation overhead 0.1509 --- > Calculation of real space energy and derivatives 0.8730 > Monte Carlo operations excluding energy 0.3402 499c497 < Total CPU time 0.2978 --- > Total CPU time 1.2341 503c501 < Job Finished at 16:37.40 21st December 2016 --- > Job Finished at 17:22.55 28th July 2013 example35.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 16c15 < Job Started at 16:37.51 21st December 2016 --- > Job Started at 17:23.22 28th July 2013 18c17 < Number of CPUs = 16 --- > Number of CPUs = 1 20c19 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 134a134,242 > ******************************************************************************** > * Output for configuration 1 * > ******************************************************************************** > > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 89.74197175 eV > Many-body potentials = -101.13617543 eV > Monopole - monopole (real) = 0.00000000 eV > Monopole - monopole (recip)= 0.00000000 eV > Monopole - monopole (total)= 0.00000000 eV > -------------------------------------------------------------------------------- > Total lattice energy = -11.39420368 eV > -------------------------------------------------------------------------------- > Total lattice energy = -1099.3665 kJ/(mole unit cells) > -------------------------------------------------------------------------------- > > > Elastic Constant Matrix: (Units=GPa) > > ------------------------------------------------------------------------------- > Indices 1 2 3 4 5 6 > ------------------------------------------------------------------------------- > 1 124.1361 93.8903 93.8903 0.0000 0.0000 0.0000 > 2 93.8903 124.1361 93.8903 0.0000 0.0000 0.0000 > 3 93.8903 93.8903 124.1361 0.0000 0.0000 0.0000 > 4 0.0000 0.0000 0.0000 46.0875 0.0000 0.0000 > 5 0.0000 0.0000 0.0000 0.0000 46.0875 0.0000 > 6 0.0000 0.0000 0.0000 0.0000 0.0000 46.0875 > ------------------------------------------------------------------------------- > > > Elastic Compliance Matrix: (Units=1/GPa) > > ------------------------------------------------------------------------------- > Indices 1 2 3 4 5 6 > ------------------------------------------------------------------------------- > 1 0.023110 -0.009952 -0.009952 0.000000 -0.000000 -0.000000 > 2 -0.009952 0.023110 -0.009952 -0.000000 0.000000 -0.000000 > 3 -0.009952 -0.009952 0.023110 -0.000000 -0.000000 0.000000 > 4 0.000000 -0.000000 -0.000000 0.021698 -0.000000 -0.000000 > 5 -0.000000 0.000000 -0.000000 -0.000000 0.021698 -0.000000 > 6 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.021698 > ------------------------------------------------------------------------------- > > Mechanical properties : > > ------------------------------------------------------------------------------- > Convention : Reuss Voigt Hill > ------------------------------------------------------------------------------- > Bulk Modulus (GPa) = 103.97223 103.97223 103.97223 > Shear Modulus (GPa) = 25.33659 33.70169 29.51914 > ------------------------------------------------------------------------------- > Velocity S-wave (km/s) = 1.55543 1.79392 1.67891 > Velocity P-wave (km/s) = 3.62685 3.77082 3.69953 > ------------------------------------------------------------------------------- > Compressibility (1/GPa) = 0.00961795 > ------------------------------------------------------------------------------- > Stress axis : x y z > ------------------------------------------------------------------------------- > Youngs Moduli (GPa) = 43.27083 43.27083 43.27083 > ------------------------------------------------------------------------------- > Poissons Ratio (x) = 0.43064 0.43064 > Poissons Ratio (y) = 0.43064 0.43064 > Poissons Ratio (z) = 0.43064 0.43064 > ------------------------------------------------------------------------------- > > > 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 > ------------------------------------------------------------------------------- > > 136,138c244,299 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > 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) -0.011478 eV/strain > b 4.090000 Angstrom dE/de2(yy) -0.011478 eV/strain > c 4.090000 Angstrom dE/de3(zz) -0.011478 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 = 0.2089 seconds > > > Peak dynamic memory used = 0.51 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of real space energy and derivatives 0.0007 > Calculation of many-body energy and derivatives 0.2017 > -------------------------------------------------------------------------------- > Total CPU time 0.2090 > -------------------------------------------------------------------------------- 141c302 < Program terminated by processor 0 in methodok --- > Job Finished at 17:23.23 28th July 2013 example36.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 17c16 < Job Started at 16:38.02 21st December 2016 --- > Job Started at 11:00.19 8th October 2013 19c18 < Number of CPUs = 16 --- > Number of CPUs = 1 21c20 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 139a139,647 > ******************************************************************************** > * 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: 0.006 > ** Hessian calculated ** > Cycle: 1 Energy: -385.567672 Gnorm: 10.022775 CPU: 0.009 > Cycle: 2 Energy: -385.766466 Gnorm: 4.847104 CPU: 0.012 > Cycle: 3 Energy: -385.891052 Gnorm: 2.456583 CPU: 0.017 > Cycle: 4 Energy: -385.914307 Gnorm: 1.281885 CPU: 0.020 > Cycle: 5 Energy: -385.934715 Gnorm: 1.480245 CPU: 0.023 > Cycle: 6 Energy: -385.965171 Gnorm: 0.851235 CPU: 0.027 > Cycle: 7 Energy: -385.970404 Gnorm: 0.400105 CPU: 0.031 > Cycle: 8 Energy: -385.974056 Gnorm: 0.237210 CPU: 0.034 > Cycle: 9 Energy: -385.975734 Gnorm: 0.131918 CPU: 0.038 > Cycle: 10 Energy: -385.976786 Gnorm: 0.109397 CPU: 0.041 > ** Hessian calculated ** > Cycle: 11 Energy: -385.977584 Gnorm: 0.005111 CPU: 0.049 > > > **** 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 angular steps for n-a correction at gamma = 12 > > 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 = 0.1726 seconds > > > Peak dynamic memory used = 0.57 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0028 > Calculation of reciprocal space energy using symmetry 0.0053 > Calculation of real space energy and derivatives 0.0092 > Calculation of real space energy using symmetry 0.0376 > Calculation of three-body energy and derivatives 0.0036 > Calculation of phonons 0.1105 > Calculation of scattering 0.0000 > Symmetry generation of equivalent positions 0.0004 > -------------------------------------------------------------------------------- > Total CPU time 0.1727 > -------------------------------------------------------------------------------- > 141,143c649 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example36.grs 146c652 < Program terminated by processor 0 in methodok --- > Job Finished at 11:00.19 8th October 2013 example37.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 17c16 < Job Started at 16:38.14 21st December 2016 --- > Job Started at 11:00.19 8th October 2013 19c18 < Number of CPUs = 16 --- > Number of CPUs = 1 21c20 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 111a111,157 > ******************************************************************************** > * 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: 0.012 > ** Hessian calculated ** > Cycle: 1 Energy: -10.997324 Gnorm: 0.161128 CPU: 0.012 > Cycle: 2 Energy: -11.147065 Gnorm: 0.000182 CPU: 0.012 > > > **** Optimisation achieved **** > > > Final energy = -11.14706532 eV > Final Gnorm = 0.00003625 113,115c159,270 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > 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 = 0.0282 seconds > > > Peak dynamic memory used = 0.48 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of Brenner energy and derivatives 0.0249 > Calculation of phonons 0.0005 > Calculation of scattering 0.0000 > -------------------------------------------------------------------------------- > Total CPU time 0.0283 > -------------------------------------------------------------------------------- 118c273 < Program terminated by processor 0 in methodok --- > Job Finished at 11:00.19 8th October 2013 example38.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 12d11 < * conjugate - use conjugate gradients minimiser * 15c14 < Job Started at 16:38.26 21st December 2016 --- > Job Started at 17:23.45 28th July 2013 17c16 < Number of CPUs = 16 --- > Number of CPUs = 1 19c18 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 145,146c144,145 < Monopole - monopole (recip)= -567.97575232 eV < Monopole - monopole (total)= -1120.87766461 eV --- > Monopole - monopole (recip)= -567.97575221 eV > Monopole - monopole (total)= -1120.87766449 eV 148c147 < Total lattice energy = -943.50180650 eV --- > Total lattice energy = -943.50180638 eV 166c165,167 < Conjugate gradient optimiser to be used --- > Newton-Raphson optimiser to be used > > BFGS hessian update to be used 172,730c173,181 < Cycle: 0 Energy: -943.501806 Gnorm: 0.376098 CPU: 0.211 < Cycle: 1 Energy: -947.321755 Gnorm: 0.175118 CPU: 0.239 < Cycle: 2 Energy: -947.434165 Gnorm: 0.149335 CPU: 0.263 < Cycle: 3 Energy: -947.740612 Gnorm: 0.182416 CPU: 0.287 < Cycle: 4 Energy: -947.872282 Gnorm: 0.093847 CPU: 0.306 < Cycle: 5 Energy: -947.909837 Gnorm: 0.063189 CPU: 0.327 < Cycle: 6 Energy: -947.929371 Gnorm: 0.063483 CPU: 0.340 < Cycle: 7 Energy: -947.960546 Gnorm: 0.079918 CPU: 0.357 < Cycle: 8 Energy: -948.013629 Gnorm: 0.101897 CPU: 0.376 < Cycle: 9 Energy: -948.068826 Gnorm: 0.106662 CPU: 0.395 < Cycle: 10 Energy: -948.094132 Gnorm: 0.059431 CPU: 0.414 < Cycle: 11 Energy: -948.113440 Gnorm: 0.051336 CPU: 0.434 < Cycle: 12 Energy: -948.124469 Gnorm: 0.044011 CPU: 0.455 < Cycle: 13 Energy: -948.136902 Gnorm: 0.042527 CPU: 0.472 < Cycle: 14 Energy: -948.151841 Gnorm: 0.053928 CPU: 0.493 < Cycle: 15 Energy: -948.178352 Gnorm: 0.072917 CPU: 0.511 < Cycle: 16 Energy: -948.194918 Gnorm: 0.046589 CPU: 0.527 < Cycle: 17 Energy: -948.207820 Gnorm: 0.047269 CPU: 0.546 < Cycle: 18 Energy: -948.230376 Gnorm: 0.063124 CPU: 0.573 < Cycle: 19 Energy: -948.249942 Gnorm: 0.053208 CPU: 0.590 < Cycle: 20 Energy: -948.260060 Gnorm: 0.047662 CPU: 0.607 < Cycle: 21 Energy: -948.270351 Gnorm: 0.032042 CPU: 0.623 < Cycle: 22 Energy: -948.274821 Gnorm: 0.023660 CPU: 0.641 < Cycle: 23 Energy: -948.279757 Gnorm: 0.027270 CPU: 0.660 < Cycle: 24 Energy: -948.284855 Gnorm: 0.026652 CPU: 0.684 < Cycle: 25 Energy: -948.288928 Gnorm: 0.026737 CPU: 0.703 < Cycle: 26 Energy: -948.293268 Gnorm: 0.025220 CPU: 0.726 < Cycle: 27 Energy: -948.295788 Gnorm: 0.022532 CPU: 0.748 < Cycle: 28 Energy: -948.299298 Gnorm: 0.022848 CPU: 0.770 < Cycle: 29 Energy: -948.308098 Gnorm: 0.031572 CPU: 0.795 < Cycle: 30 Energy: -948.311533 Gnorm: 0.022302 CPU: 0.814 < Cycle: 31 Energy: -948.314812 Gnorm: 0.018785 CPU: 0.833 < Cycle: 32 Energy: -948.316904 Gnorm: 0.017059 CPU: 0.852 < Cycle: 33 Energy: -948.319055 Gnorm: 0.022197 CPU: 0.887 < Cycle: 34 Energy: -948.321001 Gnorm: 0.017229 CPU: 0.934 < Cycle: 35 Energy: -948.323038 Gnorm: 0.016604 CPU: 0.983 < Cycle: 36 Energy: -948.324859 Gnorm: 0.016204 CPU: 1.039 < Cycle: 37 Energy: -948.326396 Gnorm: 0.018280 CPU: 1.098 < Cycle: 38 Energy: -948.328219 Gnorm: 0.018412 CPU: 1.146 < Cycle: 39 Energy: -948.331047 Gnorm: 0.024324 CPU: 1.207 < Cycle: 40 Energy: -948.332860 Gnorm: 0.016436 CPU: 1.265 < Cycle: 41 Energy: -948.334221 Gnorm: 0.015564 CPU: 1.325 < Cycle: 42 Energy: -948.335392 Gnorm: 0.013316 CPU: 1.382 < Cycle: 43 Energy: -948.336462 Gnorm: 0.012916 CPU: 1.428 < Cycle: 44 Energy: -948.337477 Gnorm: 0.011780 CPU: 1.472 < Cycle: 45 Energy: -948.338965 Gnorm: 0.013675 CPU: 1.509 < Cycle: 46 Energy: -948.340308 Gnorm: 0.012581 CPU: 1.545 < Cycle: 47 Energy: -948.341367 Gnorm: 0.012662 CPU: 1.564 < Cycle: 48 Energy: -948.342704 Gnorm: 0.014401 CPU: 1.584 < Cycle: 49 Energy: -948.345357 Gnorm: 0.020925 CPU: 1.608 < Cycle: 50 Energy: -948.346768 Gnorm: 0.014165 CPU: 1.634 < Cycle: 51 Energy: -948.347812 Gnorm: 0.013284 CPU: 1.655 < Cycle: 52 Energy: -948.348526 Gnorm: 0.010096 CPU: 1.683 < Cycle: 53 Energy: -948.349172 Gnorm: 0.010831 CPU: 1.702 < Cycle: 54 Energy: -948.349988 Gnorm: 0.009958 CPU: 1.731 < Cycle: 55 Energy: -948.350552 Gnorm: 0.007746 CPU: 1.749 < Cycle: 56 Energy: -948.351105 Gnorm: 0.008697 CPU: 1.769 < Cycle: 57 Energy: -948.351604 Gnorm: 0.009799 CPU: 1.796 < Cycle: 58 Energy: -948.352042 Gnorm: 0.009953 CPU: 1.818 < Cycle: 59 Energy: -948.352708 Gnorm: 0.009940 CPU: 1.835 < Cycle: 60 Energy: -948.353237 Gnorm: 0.009130 CPU: 1.854 < Cycle: 61 Energy: -948.353660 Gnorm: 0.009214 CPU: 1.873 < Cycle: 62 Energy: -948.354069 Gnorm: 0.008104 CPU: 1.893 < Cycle: 63 Energy: -948.354456 Gnorm: 0.007389 CPU: 1.918 < Cycle: 64 Energy: -948.354824 Gnorm: 0.007856 CPU: 1.943 < Cycle: 65 Energy: -948.355315 Gnorm: 0.007918 CPU: 1.967 < Cycle: 66 Energy: -948.355770 Gnorm: 0.007822 CPU: 1.988 < Cycle: 67 Energy: -948.356197 Gnorm: 0.008533 CPU: 2.009 < Cycle: 68 Energy: -948.356796 Gnorm: 0.009118 CPU: 2.026 < Cycle: 69 Energy: -948.357827 Gnorm: 0.017372 CPU: 2.046 < Cycle: 70 Energy: -948.358484 Gnorm: 0.008976 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CPU: 10.039 < Cycle: 488 Energy: -948.696614 Gnorm: 0.007043 CPU: 10.054 < Cycle: 489 Energy: -948.696891 Gnorm: 0.007739 CPU: 10.067 < Cycle: 490 Energy: -948.697034 Gnorm: 0.005032 CPU: 10.083 < Cycle: 491 Energy: -948.697239 Gnorm: 0.004916 CPU: 10.098 < Cycle: 492 Energy: -948.697350 Gnorm: 0.003509 CPU: 10.118 < Cycle: 493 Energy: -948.697419 Gnorm: 0.003769 CPU: 10.137 < Cycle: 494 Energy: -948.697562 Gnorm: 0.004097 CPU: 10.155 < Cycle: 495 Energy: -948.697673 Gnorm: 0.004817 CPU: 10.173 < Cycle: 496 Energy: -948.697859 Gnorm: 0.005427 CPU: 10.192 < Cycle: 497 Energy: -948.698031 Gnorm: 0.003982 CPU: 10.213 < Cycle: 498 Energy: -948.698148 Gnorm: 0.005344 CPU: 10.230 < Cycle: 499 Energy: -948.698580 Gnorm: 0.008392 CPU: 10.249 < Cycle: 500 Energy: -948.698824 Gnorm: 0.005066 CPU: 10.266 < Cycle: 501 Energy: -948.698927 Gnorm: 0.004132 CPU: 10.283 < Cycle: 502 Energy: -948.699023 Gnorm: 0.004527 CPU: 10.302 < Cycle: 503 Energy: -948.699181 Gnorm: 0.004633 CPU: 10.323 < Cycle: 504 Energy: -948.699288 Gnorm: 0.003419 CPU: 10.340 < Cycle: 505 Energy: -948.699379 Gnorm: 0.003344 CPU: 10.356 < Cycle: 506 Energy: -948.699444 Gnorm: 0.003182 CPU: 10.372 < Cycle: 507 Energy: -948.699506 Gnorm: 0.003318 CPU: 10.389 < Cycle: 508 Energy: -948.699642 Gnorm: 0.003840 CPU: 10.404 < Cycle: 509 Energy: -948.699758 Gnorm: 0.005493 CPU: 10.423 < Cycle: 510 Energy: -948.699831 Gnorm: 0.003132 CPU: 10.438 < Cycle: 511 Energy: -948.699930 Gnorm: 0.003921 CPU: 10.456 < Cycle: 512 Energy: -948.699986 Gnorm: 0.002846 CPU: 10.472 < Cycle: 513 Energy: -948.700033 Gnorm: 0.003000 CPU: 10.493 < Cycle: 514 Energy: -948.700109 Gnorm: 0.003769 CPU: 10.516 < Cycle: 515 Energy: -948.700181 Gnorm: 0.004378 CPU: 10.535 < Cycle: 516 Energy: -948.700276 Gnorm: 0.004460 CPU: 10.550 < Cycle: 517 Energy: -948.700399 Gnorm: 0.003946 CPU: 10.571 < Cycle: 518 Energy: -948.700474 Gnorm: 0.004089 CPU: 10.592 < Cycle: 519 Energy: -948.700622 Gnorm: 0.005664 CPU: 10.622 < Cycle: 520 Energy: -948.700730 Gnorm: 0.004191 CPU: 10.648 < Cycle: 521 Energy: -948.700816 Gnorm: 0.003455 CPU: 10.667 < Cycle: 522 Energy: -948.700872 Gnorm: 0.003130 CPU: 10.693 < Cycle: 523 Energy: -948.700943 Gnorm: 0.003745 CPU: 10.717 < Cycle: 524 Energy: -948.701057 Gnorm: 0.003313 CPU: 10.742 < Cycle: 525 Energy: -948.701107 Gnorm: 0.002266 CPU: 10.768 < Cycle: 526 Energy: -948.701145 Gnorm: 0.002447 CPU: 10.791 < Cycle: 527 Energy: -948.701205 Gnorm: 0.003700 CPU: 10.817 < Cycle: 528 Energy: -948.701324 Gnorm: 0.003900 CPU: 10.840 < Cycle: 529 Energy: -948.701414 Gnorm: 0.004479 CPU: 10.867 < Cycle: 530 Energy: -948.701465 Gnorm: 0.002824 CPU: 10.895 < Cycle: 531 Energy: -948.701538 Gnorm: 0.003473 CPU: 10.922 < Cycle: 532 Energy: -948.701588 Gnorm: 0.002347 CPU: 10.946 < Cycle: 533 Energy: -948.701612 Gnorm: 0.002185 CPU: 10.971 < Cycle: 534 Energy: -948.701660 Gnorm: 0.002935 CPU: 10.994 < Cycle: 535 Energy: -948.701740 Gnorm: 0.003677 CPU: 11.016 < Cycle: 536 Energy: -948.701814 Gnorm: 0.002960 CPU: 11.040 < Cycle: 537 Energy: -948.701857 Gnorm: 0.002812 CPU: 11.059 < Cycle: 538 Energy: -948.701916 Gnorm: 0.004171 CPU: 11.078 < Cycle: 539 Energy: -948.702108 Gnorm: 0.005704 CPU: 11.098 < Cycle: 540 Energy: -948.702216 Gnorm: 0.003815 CPU: 11.121 < Cycle: 541 Energy: -948.702295 Gnorm: 0.002329 CPU: 11.141 < Cycle: 542 Energy: -948.702329 Gnorm: 0.002361 CPU: 11.162 < Cycle: 543 Energy: -948.702384 Gnorm: 0.003079 CPU: 11.182 < Cycle: 544 Energy: -948.702444 Gnorm: 0.002813 CPU: 11.207 < Cycle: 545 Energy: -948.702465 Gnorm: 0.001698 CPU: 11.226 < Cycle: 546 Energy: -948.702467 Gnorm: 0.001541 CPU: 11.252 < Cycle: 547 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.278 < Cycle: 548 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.302 < Cycle: 549 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.328 < Cycle: 550 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.359 < Cycle: 551 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.385 < Cycle: 552 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.404 < Cycle: 553 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.421 < Cycle: 554 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.443 < Cycle: 555 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.469 < Cycle: 556 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.483 < Cycle: 557 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.505 < Cycle: 558 Energy: -948.702468 Gnorm: 0.001476 CPU: 11.527 --- > Cycle: 0 Energy: -943.501806 Gnorm: 0.376098 CPU: 0.027 > ** Hessian calculated ** > Cycle: 1 Energy: -948.291907 Gnorm: 0.056596 CPU: 0.059 > Cycle: 2 Energy: -948.358307 Gnorm: 0.019658 CPU: 0.084 > Cycle: 3 Energy: -948.377978 Gnorm: 0.005598 CPU: 0.106 > Cycle: 4 Energy: -948.382256 Gnorm: 0.005744 CPU: 0.127 > Cycle: 5 Energy: -948.382720 Gnorm: 0.001406 CPU: 0.148 > Cycle: 6 Energy: -948.382769 Gnorm: 0.000576 CPU: 0.169 > 731a183 > **** Optimisation achieved **** 733d184 < **** Too many failed attempts to optimise **** 735,736c186,187 < Final energy = -948.70246833 eV < Final Gnorm = 0.00147555 --- > Final energy = -948.38277758 eV > Final Gnorm = 0.00037034 741,745c192,196 < Interatomic potentials = 181.88903743 eV < Monopole - monopole (real) = -557.24573578 eV < Monopole - monopole (recip)= -562.99502283 eV < Monopole - monopole (total)= -1120.24075861 eV < Electric_field*distance = -10.35074715 eV --- > Interatomic potentials = 178.02822535 eV > Monopole - monopole (real) = -553.08887752 eV > Monopole - monopole (recip)= -563.45258969 eV > Monopole - monopole (total)= -1116.54146721 eV > Electric_field*distance = -9.86953572 eV 747c198 < Total lattice energy = -948.70246833 eV --- > Total lattice energy = -948.38277758 eV 749c200 < Total lattice energy = -91535.2859 kJ/(mole unit cells) --- > Total lattice energy = -91504.4407 kJ/(mole unit cells) 758,768c209,219 < 1 Al c 0.998924 0.978946 14.279772 0.000000 < 2 O c 0.387552 0.954960 12.194879 0.000000 < 3 O c 0.118979 0.372947 12.198810 0.000000 < 4 O c 0.785833 0.783718 12.835536 0.000000 < 5 O c 0.051687 0.663026 14.890181 0.000000 < 6 O c 0.338795 0.346847 14.719130 0.000000 < 7 O c 0.637777 0.959072 14.872928 0.000000 < 8 Al c 0.062822 0.983410 11.310682 0.000000 < 9 Al c 0.724063 0.291498 11.242125 0.000000 < 10 Al c 0.380497 0.670827 13.413262 0.000000 < 11 Al c 0.671359 0.326635 15.658128 0.000000 --- > 1 Al c 0.999979 0.000029 14.030365 0.000000 > 2 O c 0.292479 0.967538 12.481213 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 14.745165 0.000000 > 6 O c 0.328793 0.364076 14.745454 0.000000 > 7 O c 0.635871 0.964683 14.745310 0.000000 > 8 Al c 0.999842 0.999839 11.275144 0.000000 > 9 Al c 0.666488 0.333193 11.522980 0.000000 > 10 Al c 0.333248 0.666587 13.502491 0.000000 > 11 Al c 0.666651 0.333330 15.592779 0.000000 770,787c221,238 < 13 O c 0.405657 0.314723 10.539965 0.000000 < 14 O c 0.730125 0.972236 10.481124 0.000000 < 15 O c 0.026808 0.637749 10.484640 0.000000 < 16 O c 0.966872 0.324360 16.948044 0.000000 < 17 O c 0.669256 0.628276 16.925493 0.000000 < 18 O c 0.368814 0.036840 16.967836 0.000000 < 19 Al c 0.664328 0.327340 21.668016 0.000000 < 20 Al c 0.371974 0.641271 10.671310 0.000000 < 21 Al c 0.998972 0.996393 17.823519 0.000000 < 22 Al c 0.663569 0.327932 18.421332 0.000000 < 23 O c 0.659105 0.655883 21.198839 0.000000 < 24 O c 0.336586 0.993094 21.194523 0.000000 < 25 O c 0.998463 0.333702 21.197298 0.000000 < 26 O c 0.707197 0.004607 19.149544 0.000000 < 27 O c 0.987483 0.694663 19.144124 0.000000 < 28 O c 0.300003 0.288553 19.164621 0.000000 < 29 Al c 0.997965 0.994376 20.476199 0.000000 < 30 Al c 0.331493 0.660287 20.219974 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 16.908339 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 18.367782 0.000000 > 23 O c 0.660630 0.661232 21.145399 0.000000 > 24 O c 0.338686 0.999373 21.145446 0.000000 > 25 O c 0.000561 0.339275 21.145497 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 19.098652 0.000000 > 29 Al c 0.999957 0.999958 20.421394 0.000000 > 30 Al c 0.333285 0.666630 20.169440 0.000000 796,806c247,257 < 1 Al c -0.015739 0.004369 -0.016041 0.000000 < 2 O c -0.017827 0.001540 0.010364 0.000000 < 3 O c -0.002655 -0.009478 0.019109 0.000000 < 4 O c -0.001996 0.004148 -0.012913 0.000000 < 5 O c 0.022124 -0.024287 -0.014069 0.000000 < 6 O c -0.005952 0.000775 0.004574 0.000000 < 7 O c -0.016743 0.007768 0.003214 0.000000 < 8 Al c -0.016036 -0.012967 0.002774 0.000000 < 9 Al c -0.005354 -0.017827 0.024235 0.000000 < 10 Al c 0.006125 -0.002981 0.026199 0.000000 < 11 Al c -0.001925 0.012264 -0.015932 0.000000 --- > 1 Al c -0.002564 -0.004896 -0.001274 0.000000 > 2 O c -0.003963 0.004784 -0.000268 0.000000 > 3 O c -0.000027 0.003329 -0.001551 0.000000 > 4 O c 0.009917 -0.001699 0.001100 0.000000 > 5 O c 0.006256 -0.000959 0.002540 0.000000 > 6 O c -0.004750 0.004355 0.002341 0.000000 > 7 O c -0.000288 -0.004012 0.002998 0.000000 > 8 Al c -0.000945 -0.001429 0.000740 0.000000 > 9 Al c 0.000889 0.000508 -0.000248 0.000000 > 10 Al c 0.000696 -0.000345 -0.002817 0.000000 > 11 Al c 0.001659 -0.001607 -0.005413 0.000000 808,825c259,276 < 13 O c 0.008434 -0.020257 0.023511 0.000000 < 14 O c -0.019470 0.009439 0.016909 0.000000 < 15 O c -0.000002 -0.008188 0.019516 0.000000 < 16 O c 0.026964 -0.003122 0.001275 0.000000 < 17 O c -0.023080 -0.009545 -0.002947 0.000000 < 18 O c 0.026489 -0.014818 -0.004075 0.000000 < 19 Al c 0.012579 -0.003944 -0.012813 0.000000 < 20 Al c 0.005401 0.038695 0.016029 0.000000 < 21 Al c -0.005321 -0.005523 -0.011534 0.000000 < 22 Al c -0.008055 -0.005389 -0.005475 0.000000 < 23 O c 0.009962 -0.010377 -0.007942 0.000000 < 24 O c -0.006730 0.007422 -0.006451 0.000000 < 25 O c -0.003154 0.016236 -0.008399 0.000000 < 26 O c 0.021107 0.001856 -0.010994 0.000000 < 27 O c -0.017561 0.009155 -0.008603 0.000000 < 28 O c -0.006523 0.011789 -0.013696 0.000000 < 29 Al c 0.019186 -0.012542 -0.009303 0.000000 < 30 Al c -0.028064 -0.000876 -0.011896 0.000000 --- > 13 O c 0.002791 0.002829 -0.000223 0.000000 > 14 O c -0.005962 0.000791 -0.000373 0.000000 > 15 O c 0.005957 -0.006193 -0.000719 0.000000 > 16 O c 0.006979 -0.002345 0.002515 0.000000 > 17 O c -0.005772 0.008806 0.002566 0.000000 > 18 O c -0.002442 -0.007213 0.002297 0.000000 > 19 Al c 0.003030 -0.001201 -0.001163 0.000000 > 20 Al c -0.007326 0.003489 0.002026 0.000000 > 21 Al c 0.000912 0.005818 0.000683 0.000000 > 22 Al c 0.000647 0.001042 -0.000238 0.000000 > 23 O c 0.002720 -0.004364 0.000317 0.000000 > 24 O c 0.001669 0.003831 0.000483 0.000000 > 25 O c -0.005346 0.001284 0.000660 0.000000 > 26 O c 0.003150 -0.004157 -0.000346 0.000000 > 27 O c -0.000067 -0.001994 0.000068 0.000000 > 28 O c -0.008916 0.000688 -0.001225 0.000000 > 29 Al c 0.000450 0.000776 0.000890 0.000000 > 30 Al c 0.002086 -0.002161 -0.000433 0.000000 827c278 < Maximum abs 0.028064 0.038695 0.026199 0.000000 --- > Maximum abs 0.009917 0.008806 0.005413 0.000000 831c282 < Time to end of optimisation = 11.5600 seconds --- > Time to end of optimisation = 0.1976 seconds 834c285 < Peak dynamic memory used = 0.55 MB --- > Peak dynamic memory used = 0.70 MB 842,844c293,295 < Calculation of reciprocal space energy and derivatives 0.4574 < Calculation of real space energy and derivatives 0.3416 < Global summation overhead 0.2270 --- > Calculation of reciprocal space energy and derivatives 0.0370 > Calculation of real space energy and derivatives 0.1465 > Calculation of matrix inversion 0.0022 846c297 < Total CPU time 11.5603 --- > Total CPU time 0.1977 853c304 < Job Finished at 16:38.37 21st December 2016 --- > Job Finished at 17:23.45 28th July 2013 example39.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 18c17 < Job Started at 16:38.52 21st December 2016 --- > Job Started at 17:23.50 28th July 2013 20c19 < Number of CPUs = 16 --- > Number of CPUs = 1 22c21 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 158a158,454 > ******************************************************************************** > * 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: 0.028 > ** 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 : > > K direction for n-a correction at gamma = 1.00000 1.00000 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) [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 = 0.0834 seconds > > > Peak dynamic memory used = 0.48 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of real space energy and derivatives 0.0005 > Calculation of real space energy using symmetry 0.0009 > Calculation of many-body energy and derivatives 0.0703 > Calculation of phonons 0.0180 > Calculation of scattering 0.0000 > Symmetry generation of equivalent positions 0.0061 > -------------------------------------------------------------------------------- > Total CPU time 0.0835 > -------------------------------------------------------------------------------- > 160,162c456 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example39.grs 165c459 < Program terminated by processor 0 in methodok --- > Job Finished at 17:23.50 28th July 2013 example3.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15d14 < * conjugate - use conjugate gradients minimiser * 18c17 < Job Started at 16:39.03 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 20c19 < Number of CPUs = 16 --- > Number of CPUs = 1 22c21 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 118,128c117,212 < ------------------------------------------------------- < Primary job terminated normally, but 1 process returned < a non-zero exit code.. Per user-direction, the job has been aborted. < ------------------------------------------------------- < -------------------------------------------------------------------------- < mpirun detected that one or more processes exited with non-zero status, thus causing < the job to be terminated. The first process to do so was: < < Process name: [[11288,1],15] < Exit code: 174 < -------------------------------------------------------------------------- --- > > > 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 = 0.0037 s > > > Peak dynamic memory used = 0.48 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0003 > Calculation of real space energy using symmetry 0.0002 > Electronegativity equalisation 0.0007 > Symmetry generation of equivalent positions 0.0001 > -------------------------------------------------------------------------------- > Total CPU time 0.0037 > -------------------------------------------------------------------------------- > > > Job Finished at 09:00.37 29th July 2013 > example40.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 12d11 < * conjugate - use conjugate gradients minimiser * 15c14 < Job Started at 16:39.12 21st December 2016 --- > Job Started at 17:23.57 28th July 2013 17c16 < Number of CPUs = 16 --- > Number of CPUs = 1 19c18 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 55c54 < 1 O c 0.0000 0.0000 0.0000 0.00000 1.000000 --- > 1 O c 0.0000 0.0000 0.0000 -0.00000 1.000000 72c71 < O Core 8 16.00 0.000000 0.730 0.000 1.360 --- > O Core 8 16.00 -0.000000 0.730 0.000 1.360 126c125 < Time to end of gradients = 0.2251 seconds --- > Time to end of gradients = 0.0039 seconds 129c128 < Peak dynamic memory used = 0.47 MB --- > Peak dynamic memory used = 0.46 MB 137c136 < Global summation overhead 0.1799 --- > Calculation of three-body energy and derivatives 0.0002 139c138 < Total CPU time 0.2253 --- > Total CPU time 0.0039 146c145 < Job Finished at 16:39.12 21st December 2016 --- > Job Finished at 17:23.57 28th July 2013 example41.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 17c16 < Job Started at 16:39.26 21st December 2016 --- > Job Started at 17:24.02 28th July 2013 19c18 < Number of CPUs = 16 --- > Number of CPUs = 1 21c20 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 40c39 < Charge on cluster = -0.000000 --- > Charge on cluster = 0.000000 438c437 < Solvation energy = -1.74672255 eV --- > Solvation energy = -0.10917016 eV 440c439 < Total lattice energy = -31.71072255 eV --- > Total lattice energy = -30.07317016 eV 442c441 < Total lattice energy = -3059.6000 kJ/mol --- > Total lattice energy = -2901.6012 kJ/mol 454,460c453,459 < 2 O c 0.000002 -0.000003 0.716544 0.000000 < 3 N c 0.471312 -0.471312 2.292785 0.000000 < 4 N c -0.471300 0.471300 2.292797 0.000000 < 5 H c -0.462558 0.462558 -0.962322 0.000000 < 6 H c 0.462550 -0.462550 -0.962329 0.000000 < 7 H c -0.101000 0.101000 -1.106191 0.000000 < 8 H c 0.100991 -0.100991 -1.106193 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 462c461 < Maximum abs 0.471312 0.471312 2.292797 0.000000 --- > Maximum abs 0.029555 0.029555 0.143097 0.000000 466c465 < Time to end of gradients = 0.2898 seconds --- > Time to end of gradients = 0.3011 seconds 469c468 < Peak dynamic memory used = 2.37 MB --- > Peak dynamic memory used = 2.36 MB 477,480c476,480 < Calculation of COSMIC solvation energy 0.0262 < Calculation of COSMIC solvation derivatives 0.0309 < Calculation of matrix inversion 0.0028 < Global summation overhead 0.1755 --- > Calculation of real space energy and derivatives 0.0001 > Calculation of four-body energy and derivatives 0.0003 > Calculation of COSMIC solvation energy 0.0474 > Calculation of COSMIC solvation derivatives 0.2477 > Calculation of matrix inversion 0.0317 482c482 < Total CPU time 0.2900 --- > Total CPU time 0.3012 489c489 < Job Finished at 16:39.26 21st December 2016 --- > Job Finished at 17:24.02 28th July 2013 example42.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 17c16 < Job Started at 16:39.37 21st December 2016 --- > Job Started at 17:24.07 28th July 2013 19c18 < Number of CPUs = 16 --- > Number of CPUs = 1 21c20 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 273c272 < Solvation energy = -1.34046071 eV --- > Solvation energy = -0.08377879 eV 277c276 < Total lattice energy = -124.43495926 eV --- > Total lattice energy = -123.17827735 eV 279c278 < Total lattice energy = -12006.0714 kJ/(mole unit cells) --- > Total lattice energy = -11884.8208 kJ/(mole unit cells) 282c281 < Surface energy (region 1) = -0.427007 J/m**2 --- > Surface energy (region 1) = 0.226229 J/m**2 301c300,302 < Conjugate gradient optimiser to be used --- > Newton-Raphson optimiser to be used > > BFGS hessian update to be used 307,560c308,310 < Cycle: 0 Energy: -124.434959 Gnorm: 0.252069 CPU: 0.383 < Cycle: 1 Energy: -124.467730 Gnorm: 0.212999 CPU: 0.567 < Cycle: 2 Energy: -124.539655 Gnorm: 0.116574 CPU: 0.809 < Cycle: 3 Energy: -124.565057 Gnorm: 0.255130 CPU: 1.003 < Cycle: 4 Energy: -124.597416 Gnorm: 0.232519 CPU: 1.182 < Cycle: 5 Energy: -124.610359 Gnorm: 0.126514 CPU: 1.390 < Cycle: 6 Energy: -124.617560 Gnorm: 0.087175 CPU: 1.560 < Cycle: 7 Energy: -124.626162 Gnorm: 0.130394 CPU: 1.751 < Cycle: 8 Energy: -124.633159 Gnorm: 0.090692 CPU: 1.924 < Cycle: 9 Energy: -124.636322 Gnorm: 0.070456 CPU: 2.103 < Cycle: 10 Energy: -124.638201 Gnorm: 0.060495 CPU: 2.301 < Cycle: 11 Energy: -124.641952 Gnorm: 0.082596 CPU: 2.500 < Cycle: 12 Energy: -124.645571 Gnorm: 0.057286 CPU: 2.676 < Cycle: 13 Energy: -124.649171 Gnorm: 0.105208 CPU: 2.887 < Cycle: 14 Energy: -124.655622 Gnorm: 0.134439 CPU: 3.056 < Cycle: 15 Energy: -124.663913 Gnorm: 0.082471 CPU: 3.229 < Cycle: 16 Energy: -124.666411 Gnorm: 0.051658 CPU: 3.402 < Cycle: 17 Energy: -124.668209 Gnorm: 0.070353 CPU: 3.619 < Cycle: 18 Energy: -124.671405 Gnorm: 0.104800 CPU: 3.834 < Cycle: 19 Energy: -124.675524 Gnorm: 0.068670 CPU: 4.021 < Cycle: 20 Energy: -124.677140 Gnorm: 0.027615 CPU: 4.193 < Cycle: 21 Energy: -124.677443 Gnorm: 0.024100 CPU: 4.363 < Cycle: 22 Energy: -124.678019 Gnorm: 0.042583 CPU: 4.562 < Cycle: 23 Energy: -124.683486 Gnorm: 0.042861 CPU: 4.826 < Cycle: 24 Energy: -124.684780 Gnorm: 0.074157 CPU: 5.012 < Cycle: 25 Energy: -124.685058 Gnorm: 0.070803 CPU: 5.195 < Cycle: 26 Energy: -124.686394 Gnorm: 0.027008 CPU: 5.377 < Cycle: 27 Energy: -124.686731 Gnorm: 0.023729 CPU: 5.562 < Cycle: 28 Energy: -124.686976 Gnorm: 0.017982 CPU: 5.747 < Cycle: 29 Energy: -124.687835 Gnorm: 0.038327 CPU: 5.993 < Cycle: 30 Energy: -124.688543 Gnorm: 0.018059 CPU: 6.163 < Cycle: 31 Energy: -124.688777 Gnorm: 0.017598 CPU: 6.336 < Cycle: 32 Energy: -124.689021 Gnorm: 0.023979 CPU: 6.519 < Cycle: 33 Energy: -124.689539 Gnorm: 0.040927 CPU: 6.706 < Cycle: 34 Energy: -124.692027 Gnorm: 0.057611 CPU: 6.916 < Cycle: 35 Energy: -124.693667 Gnorm: 0.044611 CPU: 7.125 < Cycle: 36 Energy: -124.694477 Gnorm: 0.032225 CPU: 7.304 < Cycle: 37 Energy: -124.695717 Gnorm: 0.029042 CPU: 7.494 < Cycle: 38 Energy: -124.696197 Gnorm: 0.034706 CPU: 7.658 < Cycle: 39 Energy: -124.697071 Gnorm: 0.035325 CPU: 7.841 < Cycle: 40 Energy: -124.697549 Gnorm: 0.016713 CPU: 8.015 < Cycle: 41 Energy: -124.697726 Gnorm: 0.016789 CPU: 8.190 < Cycle: 42 Energy: -124.697858 Gnorm: 0.013885 CPU: 8.364 < Cycle: 43 Energy: -124.697951 Gnorm: 0.009592 CPU: 8.541 < Cycle: 44 Energy: -124.698278 Gnorm: 0.025575 CPU: 8.773 < Cycle: 45 Energy: -124.698947 Gnorm: 0.023922 CPU: 8.976 < Cycle: 46 Energy: -124.699476 Gnorm: 0.015819 CPU: 9.154 < Cycle: 47 Energy: -124.699548 Gnorm: 0.009764 CPU: 9.339 < Cycle: 48 Energy: -124.699638 Gnorm: 0.014630 CPU: 9.510 < Cycle: 49 Energy: -124.699920 Gnorm: 0.016083 CPU: 9.704 < Cycle: 50 Energy: -124.700037 Gnorm: 0.011102 CPU: 9.884 < Cycle: 51 Energy: -124.700094 Gnorm: 0.010467 CPU: 10.062 < Cycle: 52 Energy: -124.700163 Gnorm: 0.010402 CPU: 10.226 < Cycle: 53 Energy: -124.700273 Gnorm: 0.012485 CPU: 10.419 < Cycle: 54 Energy: -124.700451 Gnorm: 0.012625 CPU: 10.582 < Cycle: 55 Energy: -124.700741 Gnorm: 0.024983 CPU: 10.774 < Cycle: 56 Energy: -124.701527 Gnorm: 0.042624 CPU: 10.968 < Cycle: 57 Energy: -124.702108 Gnorm: 0.020797 CPU: 11.138 < Cycle: 58 Energy: -124.702318 Gnorm: 0.015799 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31.651 < Cycle: 174 Energy: -124.706160 Gnorm: 0.002084 CPU: 31.856 < Cycle: 175 Energy: -124.706167 Gnorm: 0.003219 CPU: 32.022 < Cycle: 176 Energy: -124.706174 Gnorm: 0.003533 CPU: 32.193 < Cycle: 177 Energy: -124.706181 Gnorm: 0.003363 CPU: 32.361 < Cycle: 178 Energy: -124.706189 Gnorm: 0.003576 CPU: 32.536 < Cycle: 179 Energy: -124.706218 Gnorm: 0.006376 CPU: 32.732 < Cycle: 180 Energy: -124.706232 Gnorm: 0.003301 CPU: 32.896 < Cycle: 181 Energy: -124.706235 Gnorm: 0.002128 CPU: 33.061 < Cycle: 182 Energy: -124.706238 Gnorm: 0.001989 CPU: 33.231 < Cycle: 183 Energy: -124.706241 Gnorm: 0.002512 CPU: 33.399 < Cycle: 184 Energy: -124.706245 Gnorm: 0.002532 CPU: 33.577 < Cycle: 185 Energy: -124.706248 Gnorm: 0.002599 CPU: 33.747 < Cycle: 186 Energy: -124.706254 Gnorm: 0.002887 CPU: 33.924 < Cycle: 187 Energy: -124.706260 Gnorm: 0.002390 CPU: 34.088 < Cycle: 188 Energy: -124.706263 Gnorm: 0.001956 CPU: 34.255 < Cycle: 189 Energy: -124.706266 Gnorm: 0.003169 CPU: 34.432 < Cycle: 190 Energy: -124.706268 Gnorm: 0.001859 CPU: 34.609 < Cycle: 191 Energy: -124.706270 Gnorm: 0.001949 CPU: 34.785 < Cycle: 192 Energy: -124.706273 Gnorm: 0.002112 CPU: 34.954 < Cycle: 193 Energy: -124.706278 Gnorm: 0.002799 CPU: 35.123 < Cycle: 194 Energy: -124.706281 Gnorm: 0.002218 CPU: 35.286 < Cycle: 195 Energy: -124.706285 Gnorm: 0.002737 CPU: 35.451 < Cycle: 196 Energy: -124.706290 Gnorm: 0.002334 CPU: 35.628 < Cycle: 197 Energy: -124.706293 Gnorm: 0.001744 CPU: 35.802 < Cycle: 198 Energy: -124.706294 Gnorm: 0.001677 CPU: 35.969 < Cycle: 199 Energy: -124.706297 Gnorm: 0.002635 CPU: 36.137 < Cycle: 200 Energy: -124.706299 Gnorm: 0.001457 CPU: 36.304 < Cycle: 201 Energy: -124.706300 Gnorm: 0.001538 CPU: 36.473 < Cycle: 202 Energy: -124.706304 Gnorm: 0.002216 CPU: 36.655 < Cycle: 203 Energy: -124.706308 Gnorm: 0.002567 CPU: 36.841 < Cycle: 204 Energy: -124.706311 Gnorm: 0.002480 CPU: 37.028 < Cycle: 205 Energy: -124.706314 Gnorm: 0.001665 CPU: 37.211 < Cycle: 206 Energy: -124.706316 Gnorm: 0.001688 CPU: 37.399 < Cycle: 207 Energy: -124.706317 Gnorm: 0.002212 CPU: 37.584 < Cycle: 208 Energy: -124.706319 Gnorm: 0.002532 CPU: 37.764 < Cycle: 209 Energy: -124.706321 Gnorm: 0.002158 CPU: 37.968 < Cycle: 210 Energy: -124.706322 Gnorm: 0.001218 CPU: 38.139 < Cycle: 211 Energy: -124.706323 Gnorm: 0.001360 CPU: 38.308 < Cycle: 212 Energy: -124.706324 Gnorm: 0.001457 CPU: 38.489 < Cycle: 213 Energy: -124.706327 Gnorm: 0.003145 CPU: 38.661 < Cycle: 214 Energy: -124.706332 Gnorm: 0.002594 CPU: 38.843 < Cycle: 215 Energy: -124.706335 Gnorm: 0.001641 CPU: 39.017 < Cycle: 216 Energy: -124.706336 Gnorm: 0.001344 CPU: 39.201 < Cycle: 217 Energy: -124.706337 Gnorm: 0.001430 CPU: 39.388 < Cycle: 218 Energy: -124.706338 Gnorm: 0.002211 CPU: 39.572 < Cycle: 219 Energy: -124.706343 Gnorm: 0.002344 CPU: 39.735 < Cycle: 220 Energy: -124.706345 Gnorm: 0.001803 CPU: 39.900 < Cycle: 221 Energy: -124.706348 Gnorm: 0.001241 CPU: 40.075 < Cycle: 222 Energy: -124.706349 Gnorm: 0.001188 CPU: 40.260 < Cycle: 223 Energy: -124.706349 Gnorm: 0.001183 CPU: 40.442 < Cycle: 224 Energy: -124.706351 Gnorm: 0.002218 CPU: 40.618 < Cycle: 225 Energy: -124.706357 Gnorm: 0.003696 CPU: 40.796 < Cycle: 226 Energy: -124.706364 Gnorm: 0.003408 CPU: 40.969 < Cycle: 227 Energy: -124.706370 Gnorm: 0.002355 CPU: 41.134 < Cycle: 228 Energy: -124.706378 Gnorm: 0.003081 CPU: 41.296 < Cycle: 229 Energy: -124.706394 Gnorm: 0.004206 CPU: 41.460 < Cycle: 230 Energy: -124.706400 Gnorm: 0.002856 CPU: 41.619 < Cycle: 231 Energy: -124.706404 Gnorm: 0.002557 CPU: 41.791 < Cycle: 232 Energy: -124.706406 Gnorm: 0.001301 CPU: 41.966 < Cycle: 233 Energy: -124.706407 Gnorm: 0.000875 CPU: 42.140 < Cycle: 234 Energy: -124.706407 Gnorm: 0.000718 CPU: 42.310 < Cycle: 235 Energy: -124.706407 Gnorm: 0.001166 CPU: 42.484 < Cycle: 236 Energy: -124.706407 Gnorm: 0.001213 CPU: 42.652 < Cycle: 237 Energy: -124.706408 Gnorm: 0.001165 CPU: 42.821 < Cycle: 238 Energy: -124.706408 Gnorm: 0.000940 CPU: 42.993 < Cycle: 239 Energy: -124.706409 Gnorm: 0.001091 CPU: 43.161 < Cycle: 240 Energy: -124.706409 Gnorm: 0.000727 CPU: 43.333 < Cycle: 241 Energy: -124.706409 Gnorm: 0.000874 CPU: 43.515 < Cycle: 242 Energy: -124.706410 Gnorm: 0.001809 CPU: 43.690 < Cycle: 243 Energy: -124.706414 Gnorm: 0.001773 CPU: 43.853 < Cycle: 244 Energy: -124.706415 Gnorm: 0.001186 CPU: 44.024 < Cycle: 245 Energy: -124.706416 Gnorm: 0.001395 CPU: 44.191 < Cycle: 246 Energy: -124.706417 Gnorm: 0.001411 CPU: 44.361 < Cycle: 247 Energy: -124.706417 Gnorm: 0.001310 CPU: 44.530 < Cycle: 248 Energy: -124.706419 Gnorm: 0.001186 CPU: 44.696 < Cycle: 249 Energy: -124.706419 Gnorm: 0.001732 CPU: 44.860 < Cycle: 250 Energy: -124.706420 Gnorm: 0.000989 CPU: 45.023 < Cycle: 251 Energy: -124.706421 Gnorm: 0.000958 CPU: 45.189 < Cycle: 252 Energy: -124.706421 Gnorm: 0.000863 CPU: 45.398 < Cycle: 253 Energy: -124.706421 Gnorm: 0.000780 CPU: 45.565 --- > Cycle: 0 Energy: -123.178277 Gnorm: 0.015753 CPU: 0.941 > ** Hessian calculated ** > Cycle: 1 Energy: -123.179779 Gnorm: 0.000697 CPU: 1.368 566,567c316,317 < Final energy = -124.70642126 eV < Final Gnorm = 0.00058401 --- > Final energy = -123.17978360 eV > Final Gnorm = 0.00012723 572,574c322,324 < Interatomic potentials = -59.93556539 eV < Three-body potentials = 0.06065076 eV < Four-body potentials = 0.00000036 eV --- > Interatomic potentials = -60.14326033 eV > Three-body potentials = 0.02069056 eV > Four-body potentials = 0.00000002 eV 577,581c327,331 < Monopole - monopole (real) = 11.02235036 eV < Monopole - monopole (recip)= -11.88770082 eV < Monopole - monopole (total)= -0.86535046 eV < Solvation energy = -1.92453047 eV < Region 1-2 interaction = -0.99911599 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 584c334 < Total lattice energy = -124.70642126 eV --- > Total lattice energy = -123.17978360 eV 586c336 < Total lattice energy = -12032.2633 kJ/(mole unit cells) --- > Total lattice energy = -11884.9661 kJ/(mole unit cells) 589c339 < Surface energy (region 1) = -0.567648 J/m**2 --- > Surface energy (region 1) = 0.225441 J/m**2 591,592c341,342 < Attachment energy = -0.99911599 eV < Attachment energy/unit = -0.49955800 eV --- > Attachment energy = -0.99729979 eV > Attachment energy/unit = -0.49864989 eV 601,616c351,366 < 1 H c 0.377053 0.123102 -0.017327 0.000000 < 2 H c 0.622946 0.876898 -0.017327 0.000000 < 3 N c 0.360981 0.139027 -1.116720 0.000000 < 4 N c 0.639017 0.860974 -1.116715 0.000000 < 5 H c 0.242507 0.257500 -1.542363 0.000000 < 6 H c 0.757497 0.742496 -1.542356 0.000000 < 7 C c 0.499997 0.000004 -1.812079 0.000000 < 8 O c 1.000000 0.500000 -1.939254 0.000000 < 9 O c 0.500001 0.999998 -3.044641 0.000000 < 10 C c 0.000000 0.500000 -3.170769 0.000000 < 11 H c 0.737569 0.237661 -3.409700 0.000000 < 12 H c 0.262431 0.762339 -3.409700 0.000000 < 13 N c 0.857022 0.357070 -3.851473 0.000000 < 14 N c 0.142979 0.642931 -3.851472 0.000000 < 15 H c 0.862596 0.362636 -4.888142 0.000000 < 16 H c 0.137404 0.637364 -4.888142 0.000000 --- > 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 641,656c391,406 < 1 H c -0.000546 0.000226 -0.007914 0.000000 < 2 H c -0.000184 -0.000147 -0.008030 0.000000 < 3 N c 0.003084 0.000022 -0.007289 0.000000 < 4 N c 0.002527 0.000553 -0.006550 0.000000 < 5 H c 0.004630 -0.002791 -0.005162 0.000000 < 6 H c 0.005641 -0.003838 -0.005018 0.000000 < 7 C c -0.006831 0.008745 -0.006056 0.000000 < 8 O c -0.009615 -0.000912 -0.002535 0.000000 < 9 O c 0.001099 -0.001997 -0.006513 0.000000 < 10 C c 0.000594 0.000199 -0.000574 0.000000 < 11 H c 0.000787 0.000786 0.006317 0.000000 < 12 H c -0.001114 -0.001119 0.006298 0.000000 < 13 N c -0.001621 -0.001447 0.002017 0.000000 < 14 N c 0.001561 0.001732 0.002039 0.000000 < 15 H c -0.000223 -0.000236 0.002092 0.000000 < 16 H c 0.000227 0.000212 0.002081 0.000000 --- > 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 674c424 < Maximum abs 0.009615 0.008745 0.008030 0.000000 --- > Maximum abs 0.003227 0.002200 0.001978 0.000000 678c428 < Time to end of optimisation = 45.7368 seconds --- > Time to end of optimisation = 1.7555 seconds 681c431 < Peak dynamic memory used = 2.19 MB --- > Peak dynamic memory used = 2.36 MB 689,697c439,446 < Calculation of reciprocal space energy and derivatives 0.3119 < Calculation of real space energy and derivatives 0.1391 < Calculation of three-body energy and derivatives 0.0085 < Calculation of four-body energy and derivatives 0.0075 < Calculation of molecules and connectivity 0.0234 < Calculation of COSMIC solvation energy 28.2719 < Calculation of COSMIC solvation derivatives 11.2358 < Calculation of matrix inversion 0.1969 < Global summation overhead 0.5779 --- > Calculation of reciprocal space energy and derivatives 0.0159 > Calculation of real space energy and derivatives 0.0657 > Calculation of three-body energy and derivatives 0.0037 > Calculation of four-body energy and derivatives 0.0074 > Calculation of molecules and connectivity 0.0009 > Calculation of COSMIC solvation energy 0.6230 > Calculation of COSMIC solvation derivatives 1.0270 > Calculation of matrix inversion 0.0144 699c448 < Total CPU time 45.7371 --- > Total CPU time 1.7555 706c455 < Job Finished at 16:40.23 21st December 2016 --- > Job Finished at 17:24.09 28th July 2013 example43.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 16d15 < * conjugate - use conjugate gradients minimiser * 32c31 < Job Started at 16:40.35 21st December 2016 --- > Job Started at 11:00.20 8th October 2013 34c33 < Number of CPUs = 16 --- > Number of CPUs = 1 36c35 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 1144c1143 < wmax = 12.5000000000000 THz --- > wmax = 12.500000000000000 THz 1147c1146 < wmax = 78539816339744.8 rad/s --- > wmax = 78539816339744.828 rad/s 1171a1171,1299 > ******************************************************************************** > * 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: 0.014 > ** Hessian calculated ** > Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.018 > > > **** 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 > -------------------------------------------------------------------------------- 1173,1175c1301,1603 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > > 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 = 3.9862 seconds > > > Peak dynamic memory used = 0.93 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 1.3663 > Calculation of real space energy and derivatives 1.4037 > Calculation of phonons 3.9593 > Calculation of scattering 0.0000 > Calculation of matrix inversion 0.0059 > Disk read/write operations to scratch files 0.0005 > Symmetry generation of equivalent positions 0.0009 > -------------------------------------------------------------------------------- > Total CPU time 3.9862 > -------------------------------------------------------------------------------- 1178c1606 < Program terminated by processor 0 in methodok --- > Job Finished at 11:00.24 8th October 2013 example44.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 16d15 < * conjugate - use conjugate gradients minimiser * 33c32 < Job Started at 16:40.46 21st December 2016 --- > Job Started at 11:00.24 8th October 2013 35c34 < Number of CPUs = 16 --- > Number of CPUs = 1 37c36 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 161a161,345 > ******************************************************************************** > * 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: 0.007 > ** Hessian calculated ** > Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.011 > > > **** 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 > ------------------------------------------------------------------------------- > 163,165c347,593 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > 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 = 4.7642 seconds > > > Peak dynamic memory used = 0.93 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 1.3664 > Calculation of real space energy and derivatives 1.4032 > Calculation of phonons 4.7443 > Calculation of scattering 0.0000 > Calculation of matrix inversion 0.0059 > Disk read/write operations to scratch files 0.0004 > Symmetry generation of equivalent positions 0.0009 > -------------------------------------------------------------------------------- > Total CPU time 4.7642 > -------------------------------------------------------------------------------- 168c596 < Program terminated by processor 0 in methodok --- > Job Finished at 11:00.29 8th October 2013 example45.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 16d15 < * conjugate - use conjugate gradients minimiser * 32c31 < Job Started at 16:40.58 21st December 2016 --- > Job Started at 11:00.29 8th October 2013 34c33 < Number of CPUs = 16 --- > Number of CPUs = 1 36c35 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 1144c1143 < wmin = 5.00000000000000 THz --- > wmin = 5.0000000000000000 THz 1147c1146 < wmin = 31415926535897.9 rad/s --- > wmin = 31415926535897.930 rad/s 1171a1171,1299 > ******************************************************************************** > * 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: 0.013 > ** Hessian calculated ** > Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.016 > > > **** 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 > -------------------------------------------------------------------------------- 1173,1175c1301,1603 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > > 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 = 4.7800 seconds > > > Peak dynamic memory used = 0.93 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 1.3702 > Calculation of real space energy and derivatives 1.4103 > Calculation of phonons 4.7547 > Calculation of scattering 0.0000 > Calculation of matrix inversion 0.0060 > Disk read/write operations to scratch files 0.0004 > Symmetry generation of equivalent positions 0.0009 > -------------------------------------------------------------------------------- > Total CPU time 4.7801 > -------------------------------------------------------------------------------- 1178c1606 < Program terminated by processor 0 in methodok --- > Job Finished at 11:00.34 8th October 2013 example46.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 17d16 < * conjugate - use conjugate gradients minimiser * 35c34 < Job Started at 16:41.10 21st December 2016 --- > Job Started at 11:00.34 8th October 2013 37c36 < Number of CPUs = 16 --- > Number of CPUs = 1 39c38 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 500a500,502 > ******************************************************************************** > * Output for configuration 1 : Ca0.25Sr0.75TiO3 * > ******************************************************************************** 502,504c504,3098 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > > 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: 0.024 > ** Hessian calculated ** > Cycle: 1 Energy: -656.832584 Gnorm: 0.702538 CPU: 0.045 > ** Hessian calculated ** > Cycle: 2 Energy: -657.480711 Gnorm: 0.400599 CPU: 0.076 > Cycle: 3 Energy: -657.702455 Gnorm: 0.174263 CPU: 0.090 > Cycle: 4 Energy: -657.740918 Gnorm: 0.188735 CPU: 0.105 > Cycle: 5 Energy: -657.749930 Gnorm: 0.183288 CPU: 0.120 > ** Hessian calculated ** > Cycle: 6 Energy: -657.790840 Gnorm: 0.127309 CPU: 0.150 > Cycle: 7 Energy: -657.806515 Gnorm: 0.087826 CPU: 0.168 > ** Hessian calculated ** > Cycle: 8 Energy: -657.815688 Gnorm: 0.034732 CPU: 0.199 > Cycle: 9 Energy: -657.817195 Gnorm: 0.018045 CPU: 0.214 > Cycle: 10 Energy: -657.818209 Gnorm: 0.016915 CPU: 0.229 > Cycle: 11 Energy: -657.818624 Gnorm: 0.010097 CPU: 0.243 > Cycle: 12 Energy: -657.818787 Gnorm: 0.007653 CPU: 0.258 > Cycle: 13 Energy: -657.818947 Gnorm: 0.006290 CPU: 0.273 > Cycle: 14 Energy: -657.819077 Gnorm: 0.004081 CPU: 0.287 > Cycle: 15 Energy: -657.819115 Gnorm: 0.004374 CPU: 0.302 > Cycle: 16 Energy: -657.819200 Gnorm: 0.006103 CPU: 0.320 > Cycle: 17 Energy: -657.819330 Gnorm: 0.007211 CPU: 0.339 > ** Hessian calculated ** > Cycle: 18 Energy: -657.819396 Gnorm: 0.005279 CPU: 0.369 > Cycle: 19 Energy: -657.819455 Gnorm: 0.003893 CPU: 0.384 > Cycle: 20 Energy: -657.819484 Gnorm: 0.003091 CPU: 0.398 > Cycle: 21 Energy: -657.819529 Gnorm: 0.004696 CPU: 0.417 > Cycle: 22 Energy: -657.819624 Gnorm: 0.005842 CPU: 0.439 > Cycle: 23 Energy: -657.819723 Gnorm: 0.006516 CPU: 0.458 > Cycle: 24 Energy: -657.819828 Gnorm: 0.008181 CPU: 0.473 > Cycle: 25 Energy: -657.820028 Gnorm: 0.009236 CPU: 0.491 > Cycle: 26 Energy: -657.820178 Gnorm: 0.007466 CPU: 0.507 > Cycle: 27 Energy: -657.820399 Gnorm: 0.008121 CPU: 0.525 > ** Hessian calculated ** > Cycle: 28 Energy: -657.820499 Gnorm: 0.004869 CPU: 0.560 > Cycle: 29 Energy: -657.820555 Gnorm: 0.005145 CPU: 0.575 > Cycle: 30 Energy: -657.820610 Gnorm: 0.003950 CPU: 0.590 > Cycle: 31 Energy: -657.820636 Gnorm: 0.003725 CPU: 0.605 > Cycle: 32 Energy: -657.820664 Gnorm: 0.002986 CPU: 0.620 > Cycle: 33 Energy: -657.820687 Gnorm: 0.002674 CPU: 0.636 > Cycle: 34 Energy: -657.820703 Gnorm: 0.001514 CPU: 0.651 > Cycle: 35 Energy: -657.820710 Gnorm: 0.001869 CPU: 0.666 > Cycle: 36 Energy: -657.820719 Gnorm: 0.001827 CPU: 0.681 > Cycle: 37 Energy: -657.820727 Gnorm: 0.001840 CPU: 0.697 > ** Hessian calculated ** > Cycle: 38 Energy: -657.820732 Gnorm: 0.001551 CPU: 0.728 > Cycle: 39 Energy: -657.820737 Gnorm: 0.001470 CPU: 0.743 > Cycle: 40 Energy: -657.820742 Gnorm: 0.001311 CPU: 0.759 > Cycle: 41 Energy: -657.820748 Gnorm: 0.001555 CPU: 0.774 > Cycle: 42 Energy: -657.820758 Gnorm: 0.001259 CPU: 0.789 > Cycle: 43 Energy: -657.820770 Gnorm: 0.001290 CPU: 0.804 > Cycle: 44 Energy: -657.820782 Gnorm: 0.001659 CPU: 0.819 > Cycle: 45 Energy: -657.820793 Gnorm: 0.002203 CPU: 0.834 > Cycle: 46 Energy: -657.820806 Gnorm: 0.003015 CPU: 0.849 > Cycle: 47 Energy: -657.820821 Gnorm: 0.002264 CPU: 0.864 > ** Hessian calculated ** > Cycle: 48 Energy: -657.820828 Gnorm: 0.001866 CPU: 0.895 > Cycle: 49 Energy: -657.820839 Gnorm: 0.002029 CPU: 0.910 > Cycle: 50 Energy: -657.820846 Gnorm: 0.001264 CPU: 0.924 > Cycle: 51 Energy: -657.820849 Gnorm: 0.001280 CPU: 0.939 > Cycle: 52 Energy: -657.820855 Gnorm: 0.001351 CPU: 0.954 > Cycle: 53 Energy: -657.820859 Gnorm: 0.000811 CPU: 0.969 > Cycle: 54 Energy: -657.820861 Gnorm: 0.000722 CPU: 0.985 > Cycle: 55 Energy: -657.820863 Gnorm: 0.000750 CPU: 1.001 > Cycle: 56 Energy: -657.820865 Gnorm: 0.001106 CPU: 1.016 > Cycle: 57 Energy: -657.820868 Gnorm: 0.000932 CPU: 1.031 > ** Hessian calculated ** > Cycle: 58 Energy: -657.820870 Gnorm: 0.000925 CPU: 1.061 > Cycle: 59 Energy: -657.820871 Gnorm: 0.000692 CPU: 1.076 > Cycle: 60 Energy: -657.820872 Gnorm: 0.000616 CPU: 1.091 > Cycle: 61 Energy: -657.820873 Gnorm: 0.000821 CPU: 1.105 > Cycle: 62 Energy: -657.820875 Gnorm: 0.000631 CPU: 1.120 > Cycle: 63 Energy: -657.820878 Gnorm: 0.000620 CPU: 1.135 > Cycle: 64 Energy: -657.820881 Gnorm: 0.000910 CPU: 1.149 > Cycle: 65 Energy: -657.820885 Gnorm: 0.001103 CPU: 1.164 > Cycle: 66 Energy: -657.820889 Gnorm: 0.001330 CPU: 1.179 > Cycle: 67 Energy: -657.820892 Gnorm: 0.001192 CPU: 1.193 > ** Hessian calculated ** > Cycle: 68 Energy: -657.820893 Gnorm: 0.000846 CPU: 1.224 > Cycle: 69 Energy: -657.820896 Gnorm: 0.000934 CPU: 1.238 > Cycle: 70 Energy: -657.820899 Gnorm: 0.000693 CPU: 1.253 > Cycle: 71 Energy: -657.820900 Gnorm: 0.000658 CPU: 1.268 > Cycle: 72 Energy: -657.820902 Gnorm: 0.000452 CPU: 1.282 > Cycle: 73 Energy: -657.820902 Gnorm: 0.000459 CPU: 1.297 > > > **** Optimisation achieved **** > > > Final energy = -657.82090263 eV > Final Gnorm = 0.00029192 > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 83.64259665 eV > Monopole - monopole (real) = -155.22477959 eV > Monopole - monopole (recip)= -582.24168554 eV > Monopole - monopole (total)= -737.46646513 eV > Dispersion (real+recip) = -3.99703415 eV > -------------------------------------------------------------------------------- > Total lattice energy = -657.82090263 eV > -------------------------------------------------------------------------------- > Total lattice energy = -63469.6614 kJ/(mole unit cells) > -------------------------------------------------------------------------------- > > Final fractional coordinates of atoms : > > -------------------------------------------------------------------------------- > No. Atomic x y z Radius > Label (Frac) (Frac) (Frac) (Angs) > -------------------------------------------------------------------------------- > 1 Ca c 0.897057 0.224744 0.250000 0.000000 > 2 Ca c 0.397063 0.724737 0.749988 0.000000 > 3 Sr c 0.897057 0.224744 0.250000 0.000000 > 4 Sr c 0.397063 0.724737 0.749988 0.000000 > 5 Ca c 0.397045 0.724745 0.249983 0.000000 > 6 Ca c 0.897043 0.224743 0.749989 0.000000 > 7 Sr c 0.397045 0.724745 0.249983 0.000000 > 8 Sr c 0.897043 0.224743 0.749989 0.000000 > 9 Ti c 0.897027 0.724743 0.999982 0.000000 > 10 Ti c 0.397028 0.224742 0.999982 0.000000 > 11 Ti c 0.397029 0.224736 0.499982 0.000000 > 12 Ti c 0.897028 0.724737 0.499982 0.000000 > 13 O1 c 0.896613 0.724726 0.249982 0.000000 > 14 O1 c 0.396611 0.224726 0.749981 0.000000 > 15 O2 c 0.146938 0.974835 0.000190 0.000000 > 16 O2 c 0.646942 0.974655 0.999783 0.000000 > 17 O2 c 0.646894 0.974620 0.500175 0.000000 > 18 O2 c 0.146898 0.974854 0.499767 0.000000 > 19 O3 c 0.897423 0.724757 0.749980 0.000000 > 20 O3 c 0.397423 0.224756 0.249980 0.000000 > 21 O4 c 0.647121 0.474657 0.999767 0.000000 > 22 O4 c 0.147131 0.474836 0.000174 0.000000 > 23 O4 c 0.147130 0.474831 0.499783 0.000000 > 24 O4 c 0.647131 0.474635 0.500190 0.000000 > 25 O1 s 0.896639 0.724726 0.249982 0.000000 > 26 O1 s 0.396640 0.224727 0.749981 0.000000 > 27 O2 s 0.146945 0.974829 0.000175 0.000000 > 28 O2 s 0.646947 0.974660 0.999795 0.000000 > 29 O2 s 0.646899 0.974633 0.500162 0.000000 > 30 O2 s 0.146904 0.974841 0.499781 0.000000 > 31 O3 s 0.897397 0.724755 0.749979 0.000000 > 32 O3 s 0.397396 0.224754 0.249980 0.000000 > 33 O4 s 0.647117 0.474665 0.999781 0.000000 > 34 O4 s 0.147125 0.474828 0.000161 0.000000 > 35 O4 s 0.147122 0.474824 0.499796 0.000000 > 36 O4 s 0.647125 0.474641 0.500176 0.000000 > -------------------------------------------------------------------------------- > > Final internal derivatives : > > -------------------------------------------------------------------------------- > No. Atomic a b c Radius > Label (eV) (eV) (eV) (eV/Angs) > -------------------------------------------------------------------------------- > 1 Ca c 0.002119 0.000316 0.000000 0.000000 > 2 Ca c 0.003766 -0.000026 -0.000581 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 0.000005 0.000658 0.000279 0.000000 > 6 Ca c -0.000862 0.000394 -0.000563 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 -0.004795 0.000519 0.004823 0.000000 > 10 Ti c -0.002366 -0.000113 0.004491 0.000000 > 11 Ti c 0.003796 -0.001089 -0.002748 0.000000 > 12 Ti c 0.000558 -0.000477 -0.003149 0.000000 > 13 O1 c -0.001457 0.000794 0.000280 0.000000 > 14 O1 c -0.005334 0.000261 -0.001132 0.000000 > 15 O2 c -0.002003 0.000862 0.007528 0.000000 > 16 O2 c -0.000968 -0.000823 -0.003429 0.000000 > 17 O2 c -0.002594 -0.002058 0.004315 0.000000 > 18 O2 c -0.004025 0.002350 -0.006606 0.000000 > 19 O3 c 0.002165 0.001202 -0.001998 0.000000 > 20 O3 c 0.003302 0.000975 -0.000725 0.000000 > 21 O4 c -0.000287 -0.001256 -0.003308 0.000000 > 22 O4 c 0.002640 0.000233 0.007401 0.000000 > 23 O4 c 0.003642 -0.000561 -0.006502 0.000000 > 24 O4 c 0.001244 0.000138 0.004167 0.000000 > 25 O1 s -0.007127 -0.000568 -0.000378 0.000000 > 26 O1 s -0.003645 -0.000241 0.001674 0.000000 > 27 O2 s 0.001655 0.002555 -0.005095 0.000000 > 28 O2 s 0.000684 -0.000828 -0.003647 0.000000 > 29 O2 s -0.004075 0.001886 0.001357 0.000000 > 30 O2 s 0.000385 -0.000415 0.002647 0.000000 > 31 O3 s 0.004846 -0.000573 0.001971 0.000000 > 32 O3 s 0.001984 -0.000194 -0.000227 0.000000 > 33 O4 s 0.002435 0.001120 -0.004128 0.000000 > 34 O4 s 0.003746 -0.001967 -0.005268 0.000000 > 35 O4 s 0.000920 -0.002710 0.002871 0.000000 > 36 O4 s -0.000354 -0.000366 0.001899 0.000000 > -------------------------------------------------------------------------------- > Maximum abs 0.007127 0.002710 0.007528 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 3.6767 0.0003 0.0014 > y -0.0005 3.6766 0.0001 > z -0.0014 -0.0000 3.6655 > ------------------------------------------------------------------------------- > 10 Ti x 3.6766 -0.0003 -0.0014 > y 0.0005 3.6766 -0.0001 > z 0.0014 0.0000 3.6654 > ------------------------------------------------------------------------------- > 11 Ti x 3.6766 -0.0001 0.0014 > y 0.0008 3.6765 0.0001 > z -0.0014 -0.0000 3.6654 > ------------------------------------------------------------------------------- > 12 Ti x 3.6767 0.0001 -0.0014 > y -0.0008 3.6768 -0.0001 > z 0.0014 0.0000 3.6653 > ------------------------------------------------------------------------------- > 13 O1 x -1.6652 -0.0001 -0.0000 > y 0.0001 -1.6652 0.0000 > z 0.0000 0.0000 -2.6699 > ------------------------------------------------------------------------------- > 14 O1 x -1.6652 0.0001 0.0000 > y -0.0001 -1.6653 -0.0000 > z -0.0000 -0.0000 -2.6700 > ------------------------------------------------------------------------------- > 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 0.5068 0.0000 > y 0.5068 -2.1728 0.0000 > z 0.0000 0.0000 -1.6646 > ------------------------------------------------------------------------------- > 17 O2 x -2.1727 0.5068 -0.0000 > y 0.5068 -2.1727 0.0000 > z -0.0000 0.0000 -1.6646 > ------------------------------------------------------------------------------- > 18 O2 x -2.1728 -0.5068 -0.0000 > y -0.5068 -2.1728 -0.0000 > z -0.0000 0.0000 -1.6646 > ------------------------------------------------------------------------------- > 19 O3 x -1.6652 -0.0001 0.0000 > y 0.0001 -1.6652 -0.0000 > z -0.0000 -0.0000 -2.6700 > ------------------------------------------------------------------------------- > 20 O3 x -1.6652 0.0001 -0.0000 > y -0.0001 -1.6652 0.0000 > z 0.0000 0.0000 -2.6699 > ------------------------------------------------------------------------------- > 21 O4 x -2.1728 -0.5068 0.0000 > y -0.5068 -2.1728 -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 -1.6646 > ------------------------------------------------------------------------------- > 24 O4 x -2.1727 -0.5068 0.0000 > y -0.5068 -2.1728 -0.0000 > z 0.0000 -0.0000 -1.6646 > ------------------------------------------------------------------------------- > > > > > Elastic Constant Matrix: (Units=GPa) > > ------------------------------------------------------------------------------- > Indices 1 2 3 4 5 6 > ------------------------------------------------------------------------------- > 1 446.7251 89.3378 140.3343 -0.0000 0.0000 -0.0001 > 2 89.3378 446.7247 140.3342 -0.0000 -0.0000 -0.0001 > 3 140.3343 140.3342 397.7683 -0.0000 -0.0000 -0.0001 > 4 -0.0000 -0.0000 -0.0000 178.4820 -0.0000 0.0000 > 5 0.0000 -0.0000 -0.0000 -0.0000 178.4817 -0.0000 > 6 -0.0001 -0.0001 -0.0001 0.0000 -0.0000 127.5805 > ------------------------------------------------------------------------------- > > > 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) = 225.69109 225.69229 225.69169 > Shear Modulus (GPa) = 154.18023 158.32296 156.25159 > ------------------------------------------------------------------------------- > Velocity S-wave (km/s) = 5.59314 5.66779 5.63059 > Velocity P-wave (km/s) = 9.35435 9.41407 9.38426 > ------------------------------------------------------------------------------- > Compressibility (1/GPa) = 0.00443084 > ------------------------------------------------------------------------------- > Stress axis : x y z > ------------------------------------------------------------------------------- > Youngs Moduli (GPa) = 393.22128 393.22093 324.29296 > ------------------------------------------------------------------------------- > 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 0.05113 0.00780 0.02257 -0.00000 0.00990 -0.00022 > y 0.00067 0.00298 0.00208 0.00991 -0.00000 0.00709 > z 0.01046 0.01046 0.02161 0.00117 0.02152 -0.00001 > ------------------------------------------------------------------------------- > > > Piezoelectric Stress Matrix: (Units=10**-11 C/N) > > ------------------------------------------------------------------------------- > Indices 1 2 3 4 5 6 > ------------------------------------------------------------------------------- > x 0.01098 -0.00114 0.00220 -0.00000 0.00555 -0.00018 > y -0.00007 0.00057 0.00035 0.00555 -0.00000 0.00556 > z 0.00065 0.00065 0.00498 0.00065 0.01206 -0.00001 > ------------------------------------------------------------------------------- > > > Static dielectric constant tensor : > > ------------------------------------------------------------------------------- > x y z > ------------------------------------------------------------------------------- > x 23.48501 0.00005 -0.00005 > y 0.00005 23.48689 0.00008 > z -0.00005 0.00008 23.20110 > -------------------------------------------------------------------------------- > > 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 = 4.81675 2 = 4.84613 3 = 4.84633 > ------------------------------------------------------------------------------- > > 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 = 4.90690345 1.22934789 1.93250000 Ang > Fractional position = 0.89705730 0.22474367 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 = 2.17193306 3.96431347 5.79740530 Ang > Fractional position = 0.39706272 0.72473738 0.74998775 > 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 = 2.17183734 3.96435471 1.93236627 Ang > Fractional position = 0.39704522 0.72474492 0.24998270 > 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 = 4.90682525 1.22934360 5.79741179 Ang > Fractional position = 0.89704301 0.22474289 0.74998859 > 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 = 4.90673904 3.96434655 7.72986463 Ang > Fractional position = 0.89702725 0.72474343 0.99998249 > 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 = 2.17174147 1.22934095 7.72986377 Ang > Fractional position = 0.39702769 0.22474240 0.99998238 > 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 = 2.17174760 1.22930351 3.86485904 Ang > Fractional position = 0.39702881 0.22473556 0.49998176 > 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 = 4.90674236 3.96430906 3.86485812 Ang > Fractional position = 0.89702785 0.72473657 0.49998165 > 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 = 4.90447450 3.96425316 1.93236023 Ang > Fractional position = 0.89661325 0.72472635 0.24998192 > 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 = 2.16946270 1.22925363 5.79735378 Ang > Fractional position = 0.39661110 0.22472644 0.74998108 > 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 = 0.80374977 5.33234554 0.00146677 Ang > Fractional position = 0.14693780 0.97483465 0.00018975 > 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 = 3.53877158 5.33136480 7.72832138 Ang > Fractional position = 0.64694179 0.97465536 0.99978284 > 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 = 3.53851014 5.33116876 3.86634902 Ang > Fractional position = 0.64689399 0.97461952 0.50017452 > 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 = 0.80353027 5.33244914 3.86320194 Ang > Fractional position = 0.14689767 0.97485359 0.49976739 > 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 = 4.90890649 3.96442155 5.79734382 Ang > Fractional position = 0.89742349 0.72475714 0.74997979 > 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 = 2.17390484 1.22941628 1.93234900 Ang > Fractional position = 0.39742319 0.22475618 0.24998047 > 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 = 3.53974938 2.59637219 7.72820269 Ang > Fractional position = 0.64712055 0.47465671 0.99976749 > 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 = 0.80480850 2.59735442 0.00134780 Ang > Fractional position = 0.14713135 0.47483627 0.00017436 > 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 = 0.80479975 2.59732447 3.86332116 Ang > Fractional position = 0.14712975 0.47483080 0.49978282 > 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 = 3.53980847 2.59625216 3.86646825 Ang > Fractional position = 0.64713135 0.47463476 0.50018994 > -------------------------------------------------------------------------------- > 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 0.2437E-01 Ang^2 > Number of pairs 1480 > Angular frequency range used: > 0.163315E+14 to 0.153887E+15 rad/s > 0.259924E+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 > 12.76500 | 0.000 > 25.53001 | 0.000 > 38.29501 | 0.000 > 51.06002 | 0.000 > 63.82502 | 0.000 > 76.59003 |************ 0.017 > 89.35503 |************************************************************ 0.083 > 102.12004 |************************************ 0.050 > 114.88504 |************************ 0.033 > 127.65005 |************ 0.017 > 140.41505 |************ 0.017 > 153.18006 |************************ 0.033 > 165.94506 | 0.000 > 178.71007 |************************************************ 0.067 > 191.47507 |************ 0.017 > 204.24008 | 0.000 > 217.00508 | 0.000 > 229.77009 |************ 0.017 > 242.53509 |************************************ 0.050 > 255.30010 |************ 0.017 > 268.06510 | 0.000 > 280.83011 |************************************ 0.050 > 293.59511 | 0.000 > 306.36012 |************ 0.017 > 319.12512 |************ 0.017 > 331.89013 | 0.000 > 344.65513 | 0.000 > 357.42014 |************ 0.017 > 370.18514 |************************ 0.033 > 382.95015 |************************ 0.033 > 395.71515 |************************ 0.033 > 408.48016 |************ 0.017 > 421.24516 | 0.000 > 434.01017 |************************ 0.033 > 446.77517 |************ 0.017 > 459.54018 | 0.000 > 472.30518 | 0.000 > 485.07019 |************ 0.017 > 497.83519 |************ 0.017 > 510.60020 | 0.000 > 523.36520 |************ 0.017 > 536.13021 |************ 0.017 > 548.89521 |************ 0.017 > 561.66022 | 0.000 > 574.42522 |************************************ 0.050 > 587.19023 |************************ 0.033 > 599.95523 |************ 0.017 > 612.72023 | 0.000 > 625.48524 | 0.000 > 638.25024 | 0.000 > 651.01525 |************************ 0.033 > 663.78025 | 0.000 > 676.54526 |************************ 0.033 > 689.31026 | 0.000 > 702.07527 | 0.000 > 714.84027 | 0.000 > 727.60528 | 0.000 > 740.37028 | 0.000 > 753.13529 | 0.000 > 765.90029 | 0.000 > 778.66530 | 0.000 > 791.43030 |************************************ 0.050 > 804.19531 |************ 0.017 > -------------------------------------------------------------------------------- > > > > Time to end of optimisation = 1.6719 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: 1.684 > ** Hessian calculated ** > Cycle: 1 Energy: -656.612352 Gnorm: 0.085940 CPU: 1.701 > Cycle: 2 Energy: -656.673124 Gnorm: 0.051023 CPU: 1.716 > Cycle: 3 Energy: -656.724075 Gnorm: 0.040804 CPU: 1.731 > Cycle: 4 Energy: -656.737759 Gnorm: 0.016674 CPU: 1.743 > Cycle: 5 Energy: -656.739983 Gnorm: 0.010571 CPU: 1.755 > Cycle: 6 Energy: -656.740230 Gnorm: 0.001698 CPU: 1.767 > Cycle: 7 Energy: -656.740249 Gnorm: 0.000956 CPU: 1.779 > > > **** 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 > 204.68995 | 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 > 614.06986 | 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 = 2.1053 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: 2.123 > ** Hessian calculated ** > Cycle: 1 Energy: -655.126166 Gnorm: 0.438498 CPU: 2.144 > ** Hessian calculated ** > Cycle: 2 Energy: -655.534047 Gnorm: 0.243107 CPU: 2.177 > Cycle: 3 Energy: -655.611814 Gnorm: 0.147806 CPU: 2.196 > Cycle: 4 Energy: -655.621700 Gnorm: 0.162107 CPU: 2.211 > ** Hessian calculated ** > Cycle: 5 Energy: -655.643208 Gnorm: 0.101776 CPU: 2.242 > Cycle: 6 Energy: -655.650814 Gnorm: 0.073512 CPU: 2.257 > Cycle: 7 Energy: -655.651677 Gnorm: 0.073297 CPU: 2.272 > ** Hessian calculated ** > Cycle: 8 Energy: -655.657681 Gnorm: 0.024662 CPU: 2.302 > Cycle: 9 Energy: -655.658586 Gnorm: 0.011629 CPU: 2.317 > Cycle: 10 Energy: -655.658885 Gnorm: 0.010933 CPU: 2.332 > Cycle: 11 Energy: -655.659191 Gnorm: 0.006473 CPU: 2.346 > Cycle: 12 Energy: -655.659268 Gnorm: 0.004428 CPU: 2.361 > Cycle: 13 Energy: -655.659321 Gnorm: 0.004052 CPU: 2.376 > Cycle: 14 Energy: -655.659382 Gnorm: 0.003461 CPU: 2.391 > Cycle: 15 Energy: -655.659410 Gnorm: 0.003367 CPU: 2.405 > Cycle: 16 Energy: -655.659440 Gnorm: 0.002549 CPU: 2.420 > Cycle: 17 Energy: -655.659451 Gnorm: 0.002441 CPU: 2.435 > ** Hessian calculated ** > Cycle: 18 Energy: -655.659457 Gnorm: 0.001713 CPU: 2.465 > Cycle: 19 Energy: -655.659467 Gnorm: 0.001365 CPU: 2.480 > Cycle: 20 Energy: -655.659474 Gnorm: 0.001599 CPU: 2.495 > Cycle: 21 Energy: -655.659482 Gnorm: 0.001692 CPU: 2.509 > Cycle: 22 Energy: -655.659490 Gnorm: 0.001671 CPU: 2.524 > Cycle: 23 Energy: -655.659496 Gnorm: 0.001427 CPU: 2.539 > Cycle: 24 Energy: -655.659504 Gnorm: 0.001507 CPU: 2.553 > Cycle: 25 Energy: -655.659511 Gnorm: 0.001567 CPU: 2.568 > Cycle: 26 Energy: -655.659517 Gnorm: 0.001434 CPU: 2.583 > Cycle: 27 Energy: -655.659523 Gnorm: 0.001778 CPU: 2.597 > ** Hessian calculated ** > Cycle: 28 Energy: -655.659527 Gnorm: 0.000748 CPU: 2.628 > Cycle: 29 Energy: -655.659529 Gnorm: 0.000991 CPU: 2.643 > Cycle: 30 Energy: -655.659532 Gnorm: 0.001114 CPU: 2.658 > Cycle: 31 Energy: -655.659536 Gnorm: 0.001034 CPU: 2.673 > Cycle: 32 Energy: -655.659541 Gnorm: 0.001141 CPU: 2.688 > Cycle: 33 Energy: -655.659545 Gnorm: 0.000910 CPU: 2.704 > Cycle: 34 Energy: -655.659548 Gnorm: 0.001211 CPU: 2.719 > Cycle: 35 Energy: -655.659552 Gnorm: 0.001006 CPU: 2.734 > Cycle: 36 Energy: -655.659555 Gnorm: 0.001056 CPU: 2.748 > Cycle: 37 Energy: -655.659558 Gnorm: 0.001723 CPU: 2.763 > ** Hessian calculated ** > Cycle: 38 Energy: -655.659560 Gnorm: 0.000839 CPU: 2.793 > Cycle: 39 Energy: -655.659561 Gnorm: 0.000796 CPU: 2.808 > Cycle: 40 Energy: -655.659563 Gnorm: 0.000626 CPU: 2.823 > Cycle: 41 Energy: -655.659564 Gnorm: 0.000829 CPU: 2.837 > Cycle: 42 Energy: -655.659566 Gnorm: 0.000885 CPU: 2.852 > Cycle: 43 Energy: -655.659569 Gnorm: 0.000814 CPU: 2.867 > Cycle: 44 Energy: -655.659571 Gnorm: 0.000789 CPU: 2.881 > Cycle: 45 Energy: -655.659574 Gnorm: 0.000648 CPU: 2.896 > Cycle: 46 Energy: -655.659574 Gnorm: 0.000562 CPU: 2.911 > Cycle: 47 Energy: -655.659576 Gnorm: 0.000597 CPU: 2.926 > ** Hessian calculated ** > Cycle: 48 Energy: -655.659577 Gnorm: 0.000438 CPU: 2.956 > Cycle: 49 Energy: -655.659577 Gnorm: 0.000556 CPU: 2.971 > Cycle: 50 Energy: -655.659578 Gnorm: 0.000643 CPU: 2.985 > Cycle: 51 Energy: -655.659580 Gnorm: 0.000564 CPU: 3.000 > Cycle: 52 Energy: -655.659581 Gnorm: 0.000521 CPU: 3.015 > Cycle: 53 Energy: -655.659582 Gnorm: 0.000611 CPU: 3.030 > Cycle: 54 Energy: -655.659583 Gnorm: 0.000449 CPU: 3.045 > Cycle: 55 Energy: -655.659584 Gnorm: 0.000519 CPU: 3.060 > Cycle: 56 Energy: -655.659584 Gnorm: 0.000524 CPU: 3.076 > Cycle: 57 Energy: -655.659585 Gnorm: 0.000684 CPU: 3.090 > ** Hessian calculated ** > Cycle: 58 Energy: -655.659586 Gnorm: 0.000581 CPU: 3.121 > Cycle: 59 Energy: -655.659586 Gnorm: 0.000404 CPU: 3.136 > > > **** Optimisation achieved **** > > > Final energy = -655.65958685 eV > Final Gnorm = 0.00036868 > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 85.80394967 eV > Monopole - monopole (real) = -155.22481496 eV > Monopole - monopole (recip)= -582.24168554 eV > Monopole - monopole (total)= -737.46650050 eV > Dispersion (real+recip) = -3.99703601 eV > -------------------------------------------------------------------------------- > Total lattice energy = -655.65958685 eV > -------------------------------------------------------------------------------- > Total lattice energy = -63261.1275 kJ/(mole unit cells) > -------------------------------------------------------------------------------- > > Final fractional coordinates of atoms : > > -------------------------------------------------------------------------------- > No. Atomic x y z Radius > Label (Frac) (Frac) (Frac) (Angs) > -------------------------------------------------------------------------------- > 1 Ca c 0.917786 0.147716 0.250000 0.000000 > 2 Ca c 0.417804 0.647770 0.749985 0.000000 > 3 Sr c 0.917786 0.147716 0.250000 0.000000 > 4 Sr c 0.417804 0.647770 0.749985 0.000000 > 5 Ca c 0.417795 0.647739 0.249977 0.000000 > 6 Ca c 0.917799 0.147766 0.749984 0.000000 > 7 Sr c 0.417795 0.647739 0.249977 0.000000 > 8 Sr c 0.917799 0.147766 0.749984 0.000000 > 9 Ti c 0.917782 0.647745 0.999979 0.000000 > 10 Ti c 0.417782 0.147748 0.999976 0.000000 > 11 Ti c 0.417781 0.147746 0.499979 0.000000 > 12 Ti c 0.917782 0.647748 0.499976 0.000000 > 13 O1 c 0.917475 0.647678 0.249976 0.000000 > 14 O1 c 0.417468 0.147604 0.749976 0.000000 > 15 O2 c 0.167610 0.897922 0.000177 0.000000 > 16 O2 c 0.667639 0.897614 0.999868 0.000000 > 17 O2 c 0.667774 0.897743 0.500084 0.000000 > 18 O2 c 0.167733 0.897795 0.499773 0.000000 > 19 O3 c 0.918084 0.647816 0.749977 0.000000 > 20 O3 c 0.418108 0.147857 0.249978 0.000000 > 21 O4 c 0.667919 0.397619 0.999768 0.000000 > 22 O4 c 0.167957 0.397921 0.000083 0.000000 > 23 O4 c 0.167823 0.397792 0.499867 0.000000 > 24 O4 c 0.667795 0.397744 0.500175 0.000000 > 25 O1 s 0.917493 0.647684 0.249976 0.000000 > 26 O1 s 0.417487 0.147617 0.749973 0.000000 > 27 O2 s 0.167624 0.897910 0.000166 0.000000 > 28 O2 s 0.667645 0.897621 0.999876 0.000000 > 29 O2 s 0.667769 0.897745 0.500076 0.000000 > 30 O2 s 0.167740 0.897793 0.499785 0.000000 > 31 O3 s 0.918063 0.647812 0.749977 0.000000 > 32 O3 s 0.418085 0.147850 0.249978 0.000000 > 33 O4 s 0.667915 0.397630 0.999782 0.000000 > 34 O4 s 0.167942 0.397910 0.000076 0.000000 > 35 O4 s 0.167817 0.397788 0.499874 0.000000 > 36 O4 s 0.667799 0.397746 0.500163 0.000000 > -------------------------------------------------------------------------------- > > Final internal derivatives : > > -------------------------------------------------------------------------------- > No. Atomic a b c Radius > Label (eV) (eV) (eV) (eV/Angs) > -------------------------------------------------------------------------------- > 1 Ca c 0.001223 0.000589 0.000000 0.000000 > 2 Ca c 0.001151 0.000840 0.000625 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 0.001159 0.002257 0.000181 0.000000 > 6 Ca c 0.001341 0.002182 0.000550 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 -0.001762 -0.008496 0.001736 0.000000 > 10 Ti c -0.001657 -0.004579 -0.007471 0.000000 > 11 Ti c -0.003488 -0.006640 0.003375 0.000000 > 12 Ti c -0.002427 -0.002850 -0.003794 0.000000 > 13 O1 c -0.000825 -0.002619 0.001431 0.000000 > 14 O1 c -0.001157 -0.005593 0.007658 0.000000 > 15 O2 c -0.000159 0.004435 -0.001715 0.000000 > 16 O2 c -0.003204 0.003357 -0.004610 0.000000 > 17 O2 c 0.004935 -0.001784 0.002470 0.000000 > 18 O2 c -0.004831 -0.000227 -0.001186 0.000000 > 19 O3 c 0.002913 -0.000713 -0.000837 0.000000 > 20 O3 c 0.003929 -0.000681 -0.002536 0.000000 > 21 O4 c -0.001683 -0.002458 -0.004683 0.000000 > 22 O4 c 0.005109 -0.000075 -0.000231 0.000000 > 23 O4 c 0.002727 0.001098 -0.002094 0.000000 > 24 O4 c -0.000202 0.002885 0.000548 0.000000 > 25 O1 s -0.002959 0.006742 -0.003917 0.000000 > 26 O1 s -0.003850 -0.003367 -0.009783 0.000000 > 27 O2 s -0.007962 -0.001374 0.008830 0.000000 > 28 O2 s 0.004745 -0.004221 0.002374 0.000000 > 29 O2 s -0.001324 0.003547 0.001534 0.000000 > 30 O2 s -0.000641 0.001060 -0.004446 0.000000 > 31 O3 s 0.000607 -0.001425 0.001773 0.000000 > 32 O3 s 0.003833 0.006790 0.003789 0.000000 > 33 O4 s 0.002582 0.004628 -0.001082 0.000000 > 34 O4 s 0.001240 0.005513 0.005580 0.000000 > 35 O4 s 0.001596 0.001816 -0.002393 0.000000 > 36 O4 s -0.000961 -0.000636 0.003911 0.000000 > -------------------------------------------------------------------------------- > Maximum abs 0.007962 0.008496 0.009783 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 0.0006 0.0011 > y -0.0008 3.6791 0.0005 > z -0.0010 -0.0002 3.6679 > ------------------------------------------------------------------------------- > 10 Ti x 3.6793 -0.0006 -0.0010 > y 0.0009 3.6794 -0.0002 > z 0.0011 0.0004 3.6681 > ------------------------------------------------------------------------------- > 11 Ti x 3.6793 0.0000 0.0010 > y 0.0002 3.6792 0.0002 > z -0.0011 -0.0005 3.6678 > ------------------------------------------------------------------------------- > 12 Ti x 3.6791 -0.0000 -0.0011 > y -0.0002 3.6792 -0.0004 > z 0.0010 0.0002 3.6680 > ------------------------------------------------------------------------------- > 13 O1 x -1.6657 -0.0001 0.0000 > y 0.0001 -1.6657 0.0000 > z 0.0000 -0.0000 -2.6782 > ------------------------------------------------------------------------------- > 14 O1 x -1.6657 0.0001 -0.0000 > y -0.0001 -1.6657 0.0000 > z -0.0000 -0.0000 -2.6782 > ------------------------------------------------------------------------------- > 15 O2 x -2.1772 -0.5108 -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 -1.6652 > ------------------------------------------------------------------------------- > 17 O2 x -2.1771 0.5107 0.0000 > y 0.5107 -2.1771 0.0000 > z 0.0000 -0.0000 -1.6651 > ------------------------------------------------------------------------------- > 18 O2 x -2.1772 -0.5107 -0.0000 > y -0.5107 -2.1771 0.0000 > z -0.0001 -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 -2.6783 > ------------------------------------------------------------------------------- > 20 O3 x -1.6657 0.0001 -0.0000 > y -0.0001 -1.6657 -0.0000 > z 0.0000 0.0000 -2.6783 > ------------------------------------------------------------------------------- > 21 O4 x -2.1772 -0.5107 -0.0000 > y -0.5107 -2.1772 -0.0000 > z 0.0001 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 -0.0001 -0.0001 -1.6651 > ------------------------------------------------------------------------------- > > > > > Elastic Constant Matrix: (Units=GPa) > > ------------------------------------------------------------------------------- > Indices 1 2 3 4 5 6 > ------------------------------------------------------------------------------- > 1 445.5086 90.1814 142.0107 -0.0002 0.0000 -0.0004 > 2 90.1814 445.5093 142.0113 -0.0001 0.0001 -0.0004 > 3 142.0107 142.0113 395.6801 -0.0001 0.0000 -0.0003 > 4 -0.0002 -0.0001 -0.0001 177.4337 -0.0002 -0.0000 > 5 0.0000 0.0001 0.0000 -0.0002 177.4337 0.0000 > 6 -0.0004 -0.0004 -0.0003 -0.0000 0.0000 125.6978 > ------------------------------------------------------------------------------- > > > 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) = 226.12158 226.12276 226.12217 > Shear Modulus (GPa) = 152.61992 156.94602 154.78297 > ------------------------------------------------------------------------------- > Velocity S-wave (km/s) = 5.99544 6.07982 6.03778 > Velocity P-wave (km/s) = 10.05901 10.12633 10.09273 > ------------------------------------------------------------------------------- > Compressibility (1/GPa) = 0.00442240 > ------------------------------------------------------------------------------- > Stress axis : x y z > ------------------------------------------------------------------------------- > Youngs Moduli (GPa) = 390.64323 390.64347 320.38620 > ------------------------------------------------------------------------------- > 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 0.01901 0.00054 0.01152 -0.00024 0.01026 -0.01735 > y -0.01227 -0.01484 -0.00849 0.01026 -0.00024 -0.00042 > z 0.01017 0.01017 0.01967 -0.00742 0.00980 -0.00047 > ------------------------------------------------------------------------------- > > > Piezoelectric Stress Matrix: (Units=10**-11 C/N) > > ------------------------------------------------------------------------------- > Indices 1 2 3 4 5 6 > ------------------------------------------------------------------------------- > x 0.00390 -0.00130 0.00198 -0.00014 0.00578 -0.01380 > y -0.00206 -0.00278 -0.00041 0.00578 -0.00013 -0.00033 > z 0.00072 0.00072 0.00446 -0.00418 0.00553 -0.00037 > ------------------------------------------------------------------------------- > > > Static dielectric constant tensor : > > ------------------------------------------------------------------------------- > x y z > ------------------------------------------------------------------------------- > x 24.38028 0.00017 0.00005 > y 0.00017 24.38112 -0.00025 > z 0.00005 -0.00025 24.10553 > -------------------------------------------------------------------------------- > > 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 = 4.90974 2 = 4.93764 3 = 4.93773 > ------------------------------------------------------------------------------- > > 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 = 5.02028786 0.80800510 1.93250000 Ang > Fractional position = 0.91778572 0.14771574 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 = 2.28538663 3.54330351 5.79738641 Ang > Fractional position = 0.41780377 0.64777029 0.74998531 > 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 = 2.28533621 3.54313052 1.93231930 Ang > Fractional position = 0.41779455 0.64773867 0.24997662 > 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 = 5.02035841 0.80827827 5.79737681 Ang > Fractional position = 0.91779861 0.14776568 0.74998406 > 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 = 5.02026646 3.54316778 7.72983932 Ang > Fractional position = 0.91778180 0.64774548 0.99997921 > 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 = 2.28526760 0.80818195 7.72981808 Ang > Fractional position = 0.41778201 0.14774807 0.99997647 > 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 = 2.28526199 0.80817151 3.86483710 Ang > Fractional position = 0.41778099 0.14774616 0.49997893 > 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 = 5.02026491 3.54318416 3.86481830 Ang > Fractional position = 0.91778152 0.64774848 0.49997649 > 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 = 5.01858775 3.54279855 1.93231781 Ang > Fractional position = 0.91747491 0.64767798 0.24997643 > 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 = 2.28354903 0.80739224 5.79731737 Ang > Fractional position = 0.41746783 0.14760370 0.74997637 > 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 = 0.91682851 4.91163285 0.00136955 Ang > Fractional position = 0.16761033 0.89792191 0.00017717 > 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 = 3.65198643 4.90994690 7.72898345 Ang > Fractional position = 0.66763920 0.89761369 0.99986849 > 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 = 3.65272345 4.91065625 3.86564826 Ang > Fractional position = 0.66777394 0.89774337 0.50008386 > 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 = 0.91750013 4.91093833 3.86324330 Ang > Fractional position = 0.16773311 0.89779494 0.49977274 > 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 = 5.02191899 3.54355187 5.79732258 Ang > Fractional position = 0.91808391 0.64781570 0.74997705 > 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 = 2.28704987 0.80877933 1.93232718 Ang > Fractional position = 0.41810784 0.14785728 0.24997764 > 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 = 3.65351868 2.17497415 7.72820764 Ang > Fractional position = 0.66791932 0.39761867 0.99976813 > 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 = 0.91872428 2.17663049 0.00064255 Ang > Fractional position = 0.16795691 0.39792148 0.00008312 > 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 = 0.91799430 2.17592339 3.86397246 Ang > Fractional position = 0.16782345 0.39779221 0.49986707 > 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 = 3.65284106 2.17566182 3.86635127 Ang > Fractional position = 0.66779544 0.39774439 0.50017481 > -------------------------------------------------------------------------------- > 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 > 0.305019E+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 > 63.97900 | 0.000 > 76.77480 | 0.000 > 89.57060 |********** 0.017 > 102.36640 |******************** 0.033 > 115.16220 |************************************************************ 0.100 > 127.95800 |********** 0.017 > 140.75380 |********** 0.017 > 153.54960 |****************************** 0.050 > 166.34540 |********** 0.017 > 179.14120 |**************************************** 0.067 > 191.93700 |********** 0.017 > 204.73280 | 0.000 > 217.52860 |********** 0.017 > 230.32440 | 0.000 > 243.12020 |****************************** 0.050 > 255.91600 |********** 0.017 > 268.71180 | 0.000 > 281.50760 |****************************** 0.050 > 294.30340 | 0.000 > 307.09920 |********** 0.017 > 319.89500 |********** 0.017 > 332.69080 | 0.000 > 345.48660 | 0.000 > 358.28240 |********** 0.017 > 371.07820 |******************** 0.033 > 383.87400 |******************** 0.033 > 396.66980 |******************** 0.033 > 409.46560 |********** 0.017 > 422.26140 | 0.000 > 435.05720 |******************** 0.033 > 447.85300 |********** 0.017 > 460.64880 | 0.000 > 473.44460 | 0.000 > 486.24040 |********** 0.017 > 499.03620 |********** 0.017 > 511.83200 | 0.000 > 524.62780 |********** 0.017 > 537.42360 | 0.000 > 550.21940 |******************** 0.033 > 563.01520 | 0.000 > 575.81100 |****************************** 0.050 > 588.60680 |******************** 0.033 > 601.40260 |********** 0.017 > 614.19840 | 0.000 > 626.99420 | 0.000 > 639.79000 | 0.000 > 652.58580 |******************** 0.033 > 665.38160 | 0.000 > 678.17740 |******************** 0.033 > 690.97320 | 0.000 > 703.76900 | 0.000 > 716.56480 | 0.000 > 729.36060 | 0.000 > 742.15640 | 0.000 > 754.95220 | 0.000 > 767.74800 | 0.000 > 780.54380 | 0.000 > 793.33960 |****************************** 0.050 > 806.13540 |********** 0.017 > -------------------------------------------------------------------------------- > > > > Time to end of optimisation = 3.5123 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: 3.524 > ** Hessian calculated ** > Cycle: 1 Energy: -655.867008 Gnorm: 0.095161 CPU: 3.540 > Cycle: 2 Energy: -655.970160 Gnorm: 0.057104 CPU: 3.552 > Cycle: 3 Energy: -656.004880 Gnorm: 0.047127 CPU: 3.564 > Cycle: 4 Energy: -656.024517 Gnorm: 0.028238 CPU: 3.577 > Cycle: 5 Energy: -656.030016 Gnorm: 0.014746 CPU: 3.589 > Cycle: 6 Energy: -656.030638 Gnorm: 0.003796 CPU: 3.601 > Cycle: 7 Energy: -656.030698 Gnorm: 0.001712 CPU: 3.613 > Cycle: 8 Energy: -656.030746 Gnorm: 0.001298 CPU: 3.628 > Cycle: 9 Energy: -656.030773 Gnorm: 0.000885 CPU: 3.640 > > > **** 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 1.000000 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 16.81756 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 2.54567 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 7.64000000 Ang > Fractional position = 0.99298864 0.53300945 1.00000000 > 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 > 53.17550 | 0.000 > 66.46937 | 0.000 > 79.76324 | 0.000 > 93.05712 | 0.000 > 106.35099 |************ 0.017 > 119.64486 |************ 0.017 > 132.93874 |************************ 0.033 > 146.23261 |************************************************************ 0.083 > 159.52649 |************************ 0.033 > 172.82036 |************************************************************ 0.083 > 186.11423 |************ 0.017 > 199.40811 |************************************ 0.050 > 212.70198 | 0.000 > 225.99585 |************ 0.017 > 239.28973 | 0.000 > 252.58360 |************************************ 0.050 > 265.87748 | 0.000 > 279.17135 |************************ 0.033 > 292.46522 |************************ 0.033 > 305.75910 |************ 0.017 > 319.05297 |************ 0.017 > 332.34684 | 0.000 > 345.64072 | 0.000 > 358.93459 |************ 0.017 > 372.22847 |************ 0.017 > 385.52234 |************ 0.017 > 398.81621 |************************************************ 0.067 > 412.11009 |************ 0.017 > 425.40396 | 0.000 > 438.69783 |************ 0.017 > 451.99171 |************************ 0.033 > 465.28558 | 0.000 > 478.57946 | 0.000 > 491.87333 | 0.000 > 505.16720 |************ 0.017 > 518.46108 |************ 0.017 > 531.75495 | 0.000 > 545.04883 | 0.000 > 558.34270 |************************ 0.033 > 571.63657 | 0.000 > 584.93045 | 0.000 > 598.22432 |************************************ 0.050 > 611.51819 |************ 0.017 > 624.81207 | 0.000 > 638.10594 |************ 0.017 > 651.39982 |************************ 0.033 > 664.69369 | 0.000 > 677.98756 | 0.000 > 691.28144 | 0.000 > 704.57531 |************************ 0.033 > 717.86918 | 0.000 > 731.16306 |************************ 0.033 > 744.45693 | 0.000 > 757.75081 | 0.000 > 771.04468 | 0.000 > 784.33855 | 0.000 > 797.63243 | 0.000 > 810.92630 |************ 0.017 > 824.22017 |************************ 0.033 > 837.51405 |************ 0.017 > -------------------------------------------------------------------------------- > > > > Time to end of optimisation = 3.9725 seconds > > > Peak dynamic memory used = 1.11 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 1.1689 > Calculation of real space energy and derivatives 2.1040 > Calculation of phonons 1.2528 > Calculation of scattering 0.0000 > Calculation of matrix inversion 0.0116 > Symmetry generation of equivalent positions 0.0009 > Global summation overhead 0.0008 > -------------------------------------------------------------------------------- > Total CPU time 3.9725 > -------------------------------------------------------------------------------- 507c3101 < Program terminated by processor 0 in methodok --- > Job Finished at 11:00.38 8th October 2013 example47.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.3 * Last modified = 8th October 2013 * 17d16 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:41.22 21st December 2016 --- > Job Started at 13:19.19 8th October 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 119a119,261 > ******************************************************************************** > * 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: 0.003 > ** Hessian calculated ** > Cycle: 1 Energy: 0.087172 Gnorm: 0.203745 CPU: 0.003 > ** Hessian calculated ** > Cycle: 2 Energy: 0.000838 Gnorm: 0.046177 CPU: 0.003 > Cycle: 3 Energy: 0.000106 Gnorm: 0.015835 CPU: 0.003 > Cycle: 4 Energy: 0.000008 Gnorm: 0.004078 CPU: 0.003 > > > **** 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 0.862855 -0.246926 0.073015 -0.229075 -0.230651 0.034604 > 1 y 0.027160 0.020764 0.898033 0.308122 0.005265 -0.023236 > 1 z 0.105561 0.839151 0.111432 -0.504821 0.059732 0.001853 > 2 x 0.302570 -0.012371 -0.071039 0.067536 0.446686 -0.148479 > 2 y -0.146205 -0.142394 0.382166 -0.379415 -0.173063 0.164384 > 2 z 0.175993 0.417544 -0.121809 0.567008 -0.583887 -0.049048 > 3 x 0.268738 0.001444 -0.035628 0.031083 0.136313 0.055422 > 3 y 0.165328 0.197589 0.060956 0.348721 0.595056 0.130185 > 3 z -0.012207 -0.024639 0.069775 -0.071788 0.011318 -0.962687 > > > 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 121,123d262 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 126c265,293 < Program terminated by processor 0 in methodok --- > > -------------------------------------------------------------------------------- > > Vibrational properties (for cluster): Temperature = 0.000 K > -------------------------------------------------------------------------------- > Zero point energy = 0.534508 eV > -------------------------------------------------------------------------------- > > Time to end of optimisation = 0.0047 seconds > > > Peak dynamic memory used = 0.47 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of real space energy and derivatives 0.0001 > Calculation of three-body energy and derivatives 0.0001 > Calculation of phonons 0.0007 > Calculation of scattering 0.0000 > -------------------------------------------------------------------------------- > Total CPU time 0.0047 > -------------------------------------------------------------------------------- > > > Job Finished at 13:19.19 8th October 2013 example48.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 13d12 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:41.34 21st December 2016 --- > Job Started at 18:02.14 28th July 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 162c161 < Cycle: 0 Sum sqs: 1553526.599906 Gnorm:1533357.372871 CPU: 0.285 --- > Cycle: 0 Sum sqs: 1553526.600129 Gnorm:1533357.363914 CPU: 0.006 164,183c163,182 < Cycle: 1 Sum sqs: 691152.472259 Gnorm:1217137.576316 CPU: 0.303 < Cycle: 2 Sum sqs: 628973.372351 Gnorm:1759635.829382 CPU: 0.345 < Cycle: 3 Sum sqs: 514047.233869 Gnorm: 703475.883587 CPU: 0.382 < Cycle: 4 Sum sqs: 482051.965223 Gnorm: 818424.995026 CPU: 0.400 < Cycle: 5 Sum sqs: 400194.921307 Gnorm:1208997.622373 CPU: 0.434 < Cycle: 6 Sum sqs: 166310.827649 Gnorm: 481050.838962 CPU: 0.467 < Cycle: 7 Sum sqs: 119423.119727 Gnorm: 549251.728908 CPU: 0.496 < Cycle: 8 Sum sqs: 29669.153325 Gnorm: 625089.289690 CPU: 0.526 < Cycle: 9 Sum sqs: 11107.115568 Gnorm: 71566.300316 CPU: 0.560 < Cycle: 10 Sum sqs: 10906.132718 Gnorm: 23236.682911 CPU: 0.591 < Cycle: 11 Sum sqs: 10720.174990 Gnorm: 73089.629697 CPU: 0.622 < Cycle: 12 Sum sqs: 6331.356673 Gnorm: 69643.905471 CPU: 0.658 < Cycle: 13 Sum sqs: 3362.994789 Gnorm: 72852.217837 CPU: 0.687 < Cycle: 14 Sum sqs: 1792.149536 Gnorm: 35370.633853 CPU: 0.715 < Cycle: 15 Sum sqs: 1757.777576 Gnorm: 22916.862238 CPU: 0.744 < Cycle: 16 Sum sqs: 1482.888922 Gnorm: 33576.569797 CPU: 0.776 < Cycle: 17 Sum sqs: 1239.754910 Gnorm: 6034.334792 CPU: 0.808 < Cycle: 18 Sum sqs: 1174.197311 Gnorm: 13734.870475 CPU: 0.843 < Cycle: 19 Sum sqs: 1117.502207 Gnorm: 14538.573770 CPU: 0.872 < Cycle: 20 Sum sqs: 1086.953959 Gnorm: 4298.930142 CPU: 0.901 --- > Cycle: 1 Sum sqs: 693528.408914 Gnorm:1245720.929084 CPU: 0.008 > Cycle: 2 Sum sqs: 631630.319644 Gnorm:1805124.167740 CPU: 0.012 > Cycle: 3 Sum sqs: 517335.392388 Gnorm: 712873.611059 CPU: 0.013 > Cycle: 4 Sum sqs: 497766.331507 Gnorm: 777306.760437 CPU: 0.015 > Cycle: 5 Sum sqs: 441962.022136 Gnorm: 828768.695191 CPU: 0.017 > Cycle: 6 Sum sqs: 264315.372833 Gnorm: 449692.768706 CPU: 0.018 > Cycle: 7 Sum sqs: 219663.865866 Gnorm:1286672.215538 CPU: 0.020 > Cycle: 8 Sum sqs: 84890.011804 Gnorm: 463799.399065 CPU: 0.022 > Cycle: 9 Sum sqs: 47946.947470 Gnorm: 667799.274371 CPU: 0.024 > Cycle: 10 Sum sqs: 13837.728496 Gnorm: 45366.600831 CPU: 0.025 > Cycle: 11 Sum sqs: 13667.832575 Gnorm: 40693.181202 CPU: 0.026 > Cycle: 12 Sum sqs: 13553.003313 Gnorm: 90756.215615 CPU: 0.028 > Cycle: 13 Sum sqs: 9861.834972 Gnorm: 25387.972232 CPU: 0.030 > Cycle: 14 Sum sqs: 7475.026831 Gnorm: 151217.836978 CPU: 0.031 > Cycle: 15 Sum sqs: 4376.769477 Gnorm: 47211.256373 CPU: 0.033 > Cycle: 16 Sum sqs: 2275.596913 Gnorm: 71691.689738 CPU: 0.035 > Cycle: 17 Sum sqs: 1892.808911 Gnorm: 32036.885254 CPU: 0.036 > Cycle: 18 Sum sqs: 1190.869931 Gnorm: 19550.170784 CPU: 0.038 > Cycle: 19 Sum sqs: 998.839005 Gnorm: 27971.202218 CPU: 0.039 > Cycle: 20 Sum sqs: 848.931008 Gnorm: 11515.365641 CPU: 0.041 185,232c184,203 < Cycle: 21 Sum sqs: 1080.697436 Gnorm: 2270.988509 CPU: 0.938 < Cycle: 22 Sum sqs: 1079.652113 Gnorm: 830.725434 CPU: 0.965 < Cycle: 23 Sum sqs: 1079.497142 Gnorm: 829.237232 CPU: 1.003 < Cycle: 24 Sum sqs: 1079.381204 Gnorm: 828.309409 CPU: 1.034 < Cycle: 25 Sum sqs: 1079.279905 Gnorm: 827.512112 CPU: 1.064 < Cycle: 26 Sum sqs: 1079.184938 Gnorm: 826.769393 CPU: 1.093 < Cycle: 27 Sum sqs: 1079.088240 Gnorm: 826.013081 CPU: 1.124 < Cycle: 28 Sum sqs: 1078.990008 Gnorm: 825.243579 CPU: 1.151 < Cycle: 29 Sum sqs: 1078.893979 Gnorm: 824.490358 CPU: 1.184 < Cycle: 30 Sum sqs: 1078.795068 Gnorm: 823.713903 CPU: 1.212 < Cycle: 31 Sum sqs: 1078.695554 Gnorm: 822.930712 CPU: 1.237 < Cycle: 32 Sum sqs: 1078.613410 Gnorm: 822.287122 CPU: 1.267 < Cycle: 33 Sum sqs: 1078.533256 Gnorm: 821.663297 CPU: 1.305 < Cycle: 34 Sum sqs: 1078.456223 Gnorm: 821.064190 CPU: 1.338 < Cycle: 35 Sum sqs: 1078.379890 Gnorm: 820.470897 CPU: 1.376 < Cycle: 36 Sum sqs: 1078.305273 Gnorm: 819.891114 CPU: 1.399 < Cycle: 37 Sum sqs: 1078.231805 Gnorm: 819.320090 CPU: 1.434 < Cycle: 38 Sum sqs: 1078.156367 Gnorm: 818.733614 CPU: 1.468 < Cycle: 39 Sum sqs: 1078.075958 Gnorm: 818.105883 CPU: 1.500 < Cycle: 40 Sum sqs: 1077.992727 Gnorm: 817.453658 CPU: 1.527 < ** Hessian calculated ** < Cycle: 41 Sum sqs: 1076.977814 Gnorm: 2227.186763 CPU: 1.566 < Cycle: 42 Sum sqs: 1071.016785 Gnorm: 4048.528987 CPU: 1.595 < Cycle: 43 Sum sqs: 1071.016785 Gnorm: 4048.552248 CPU: 1.627 < ** Hessian calculated ** < Cycle: 44 Sum sqs: 1065.528674 Gnorm: 2107.038952 CPU: 1.668 < Cycle: 45 Sum sqs: 1064.681275 Gnorm: 712.437139 CPU: 1.698 < Cycle: 46 Sum sqs: 1064.571788 Gnorm: 711.153253 CPU: 1.730 < Cycle: 47 Sum sqs: 1064.477431 Gnorm: 710.403054 CPU: 1.767 < Cycle: 48 Sum sqs: 1064.388764 Gnorm: 709.705319 CPU: 1.798 < Cycle: 49 Sum sqs: 1064.302634 Gnorm: 709.029431 CPU: 1.822 < Cycle: 50 Sum sqs: 1064.218109 Gnorm: 708.367043 CPU: 1.848 < Cycle: 51 Sum sqs: 1064.127616 Gnorm: 707.655966 CPU: 1.875 < Cycle: 52 Sum sqs: 1064.040288 Gnorm: 706.968672 CPU: 1.906 < Cycle: 53 Sum sqs: 1063.949827 Gnorm: 706.256210 CPU: 1.933 < Cycle: 54 Sum sqs: 1063.854410 Gnorm: 705.502104 CPU: 1.958 < Cycle: 55 Sum sqs: 1063.761135 Gnorm: 704.762904 CPU: 1.987 < Cycle: 56 Sum sqs: 1063.682158 Gnorm: 704.141176 CPU: 2.023 < Cycle: 57 Sum sqs: 1063.605248 Gnorm: 703.540443 CPU: 2.058 < Cycle: 58 Sum sqs: 1063.531478 Gnorm: 702.964674 CPU: 2.091 < Cycle: 59 Sum sqs: 1063.456568 Gnorm: 702.380401 CPU: 2.120 < Cycle: 60 Sum sqs: 1063.383723 Gnorm: 701.812217 CPU: 2.142 < Cycle: 61 Sum sqs: 1063.306828 Gnorm: 701.211872 CPU: 2.168 < Cycle: 62 Sum sqs: 1063.226517 Gnorm: 700.582219 CPU: 2.193 < Cycle: 63 Sum sqs: 1063.149419 Gnorm: 699.977182 CPU: 2.220 < ** Hessian calculated ** < Cycle: 64 Sum sqs: 1062.919677 Gnorm:************** CPU: 2.255 < Cycle: 65 Sum sqs: 1062.919677 Gnorm:************** CPU: 2.288 --- > Cycle: 21 Sum sqs: 808.037790 Gnorm: 2667.758617 CPU: 0.043 > Cycle: 22 Sum sqs: 805.020257 Gnorm: 2766.623259 CPU: 0.044 > Cycle: 23 Sum sqs: 750.209261 Gnorm: 3589.129634 CPU: 0.046 > Cycle: 24 Sum sqs: 697.945068 Gnorm: 12839.942450 CPU: 0.048 > Cycle: 25 Sum sqs: 642.236193 Gnorm: 21963.001126 CPU: 0.049 > Cycle: 26 Sum sqs: 266.787129 Gnorm: 5758.310462 CPU: 0.050 > Cycle: 27 Sum sqs: 173.426744 Gnorm: 15601.556404 CPU: 0.052 > Cycle: 28 Sum sqs: 102.919069 Gnorm: 14566.639462 CPU: 0.053 > Cycle: 29 Sum sqs: 62.710468 Gnorm: 14286.835000 CPU: 0.055 > Cycle: 30 Sum sqs: 43.509041 Gnorm: 4835.803382 CPU: 0.056 > Cycle: 31 Sum sqs: 37.520891 Gnorm: 1842.259733 CPU: 0.057 > Cycle: 32 Sum sqs: 37.307795 Gnorm: 139.580908 CPU: 0.059 > Cycle: 33 Sum sqs: 37.298266 Gnorm: 191.276180 CPU: 0.060 > Cycle: 34 Sum sqs: 37.198287 Gnorm: 273.753613 CPU: 0.061 > Cycle: 35 Sum sqs: 15.319897 Gnorm: 7919.819481 CPU: 0.063 > Cycle: 36 Sum sqs: 2.641533 Gnorm: 3122.219240 CPU: 0.065 > Cycle: 37 Sum sqs: 1.636499 Gnorm: 5104.480548 CPU: 0.066 > Cycle: 38 Sum sqs: 0.624048 Gnorm: 588.298229 CPU: 0.067 > Cycle: 39 Sum sqs: 0.514149 Gnorm: 1018.568659 CPU: 0.068 > Cycle: 40 Sum sqs: 0.041708 Gnorm: 754.089634 CPU: 0.070 233a205,210 > Cycle: 41 Sum sqs: 0.020722 Gnorm: 16.822291 CPU: 0.072 > Cycle: 42 Sum sqs: 0.019994 Gnorm: 16.610371 CPU: 0.073 > Cycle: 43 Sum sqs: 0.019138 Gnorm: 16.776030 CPU: 0.074 > Cycle: 44 Sum sqs: 0.013416 Gnorm: 315.067936 CPU: 0.076 > Cycle: 45 Sum sqs: 0.000522 Gnorm: 0.350568 CPU: 0.077 > Cycle: 46 Sum sqs: 0.000516 Gnorm: 0.015279 CPU: 0.078 236c213 < **** No lower sum of squares could be found **** --- > **** Fit completed successfully **** 239c216 < Final sum of squares = 1062.919677 --- > Final sum of squares = 0.000516 241c218 < Final gradient norm = 2545987367.516313 --- > Final gradient norm = 0.015279 249,252c226,229 < 1 5.930000 33.095697 Harmonic k2 < 2 1.012000 1.108873 Harmonic r0 < 3 33.261360 16.624665 Three-body cnst 1 < 4 113.240000 180.137595 Three-body angl 1 --- > 1 5.930000 53.192993 Harmonic k2 > 2 1.012000 0.961133 Harmonic r0 > 3 33.261360 4.130808 Three-body cnst 1 > 4 113.240000 105.676500 Three-body angl 1 261,264c238,241 < 1 31.054847 Harmonic k2 < 2 448.127869 Harmonic r0 < 3 **************** Three-body cnst 1 < 4 -282.202702 Three-body angl 1 --- > 1 -0.000588 Harmonic k2 > 2 0.009627 Harmonic r0 > 3 -0.011849 Three-body cnst 1 > 4 0.000140 Three-body angl 1 273,275c250,252 < 1 Mode 1609.54000 1612.29899 0.76120 0.171 < 2 Mode 3871.90000 3865.79469 3.72748 -0.158 < 3 Derivative 0.00000 17.46954 305.18499 --- > 1 Mode 1609.54000 1609.54012 0.00000 0.000 > 2 Mode 3871.90000 3871.89998 0.00000 -0.000 > 3 Derivative 0.00000 -0.01261 0.00016 277,278c254,255 < 5 Derivative 0.00000 -14.95377 223.61517 < 6 Derivative 0.00000 -17.48161 305.60656 --- > 5 Derivative 0.00000 -0.00955 0.00009 > 6 Derivative 0.00000 -0.01299 0.00017 280c257 < 8 Derivative 0.00000 -14.96744 224.02428 --- > 8 Derivative 0.00000 0.00986 0.00010 288,290c265,267 < 1 Mode 0.6930 1609.54000 4559.06217 1612.29899 < 2 Mode 0.7560 3871.90000 1257.59601 3865.79469 < 3 Derivative 0.00000 2.99493 17.46954 --- > 1 Mode 0.9796 1609.54000 4559.06217 1609.54012 > 2 Mode 0.9842 3871.90000 1257.59601 3871.89998 > 3 Derivative 0.00000 2.99493 -0.01261 292,293c269,270 < 5 Derivative 0.00000 -3.45160 -14.95377 < 6 Derivative 0.00000 -2.99666 -17.48161 --- > 5 Derivative 0.00000 -3.45160 -0.00955 > 6 Derivative 0.00000 -2.99666 -0.01299 295c272 < 8 Derivative 0.00000 -3.45421 -14.96744 --- > 8 Derivative 0.00000 -3.45421 0.00986 306c283 < H c O c Harmonic 33.1 1.11 0.00 0.00 0.000 1 Bond --- > H c O c Harmonic 53.2 0.961 0.00 0.00 0.000 1 Bond 317c294 < O c H c H c 16.62 0.0000 0.0000 180.138 Bonded --- > O c H c H c 4.131 0.0000 0.0000 105.676 Bonded 322c299 < Total time to end of fitting = 2.3373 seconds --- > Total time to end of fitting = 0.0788 seconds 332,333c309,310 < Interatomic potentials = 0.72242721 eV < Three-body potentials = 14.03894326 eV --- > Interatomic potentials = 0.00000485 eV > Three-body potentials = 0.00000000 eV 336c313 < Total lattice energy = 14.76137047 eV --- > Total lattice energy = 0.00000485 eV 338c315 < Total lattice energy = 1424.2466 kJ/mol --- > Total lattice energy = 0.0005 kJ/mol 349,352c326,329 < Calculation of real space energy and derivatives 0.0538 < Calculation of three-body energy and derivatives 0.0885 < Calculation of molecules and connectivity 0.0041 < Calculation of phonons 0.3928 --- > Calculation of real space energy and derivatives 0.0067 > Calculation of three-body energy and derivatives 0.0067 > Calculation of molecules and connectivity 0.0027 > Calculation of phonons 0.0328 354,355c331 < Sum of squares for fitting 0.0189 < Global summation overhead 0.6683 --- > Sum of squares for fitting 0.0104 357c333 < Total CPU time 2.3381 --- > Total CPU time 0.0792 364c340 < Job Finished at 16:41.36 21st December 2016 --- > Job Finished at 18:02.14 28th July 2013 example49.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 17d16 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:41.49 21st December 2016 --- > Job Started at 18:02.21 28th July 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 233a233,533 > ******************************************************************************** > * 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: 0.020 > Cycle: 2 Energy: -0.086337 Gnorm: 0.006664 CPU: 0.025 > ** Hessian calculated ** > Cycle: 3 Energy: -0.090430 Gnorm: 0.000593 CPU: 0.030 > Cycle: 4 Energy: -0.090475 Gnorm: 0.000125 CPU: 0.033 > > 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 = 0.0475 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 = 0.0478 s > > > Peak dynamic memory used = 0.59 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of real space energy and derivatives 0.0068 > Calculation of three-body energy and derivatives 0.0054 > Calculation of four-body energy and derivatives 0.0093 > Calculation of phonons 0.0057 > Calculation of scattering 0.0000 > Calculation of matrix inversion 0.0007 > -------------------------------------------------------------------------------- > Total CPU time 0.0479 > -------------------------------------------------------------------------------- > 235,237c535 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example49.res 240c538 < Program terminated by processor 0 in methodok --- > Job Finished at 18:02.21 28th July 2013 example4.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15d14 < * conjugate - use conjugate gradients minimiser * 18c17 < Job Started at 16:42.01 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 20c19 < Number of CPUs = 16 --- > Number of CPUs = 1 22c21 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 173c172 < Cycle: 0 Sum sqs: 186796.127186 Gnorm:************** CPU: 0.153 --- > Cycle: 0 Sum sqs: 186796.127186 Gnorm:************** CPU: 0.013 175,182c174,181 < Cycle: 1 Sum sqs: 4958.253796 Gnorm: 319610.790189 CPU: 0.166 < Cycle: 2 Sum sqs: 3223.565414 Gnorm: 266475.479798 CPU: 0.169 < Cycle: 3 Sum sqs: 1654.429487 Gnorm: 845106.275322 CPU: 0.172 < Cycle: 4 Sum sqs: 170.483925 Gnorm: 186065.441469 CPU: 0.175 < Cycle: 5 Sum sqs: 45.662849 Gnorm: 10334.717997 CPU: 0.178 < Cycle: 6 Sum sqs: 44.967418 Gnorm: 373.163404 CPU: 0.180 < Cycle: 7 Sum sqs: 44.966750 Gnorm: 12.398958 CPU: 0.183 < Cycle: 8 Sum sqs: 44.966749 Gnorm: 1.285917 CPU: 0.186 --- > Cycle: 1 Sum sqs: 4958.253804 Gnorm: 319610.790513 CPU: 0.031 > Cycle: 2 Sum sqs: 3223.565428 Gnorm: 266475.480078 CPU: 0.048 > Cycle: 3 Sum sqs: 1654.429510 Gnorm: 845106.276079 CPU: 0.064 > Cycle: 4 Sum sqs: 170.483930 Gnorm: 186065.445563 CPU: 0.080 > Cycle: 5 Sum sqs: 45.662849 Gnorm: 10334.718360 CPU: 0.094 > Cycle: 6 Sum sqs: 44.967418 Gnorm: 373.163432 CPU: 0.110 > Cycle: 7 Sum sqs: 44.966750 Gnorm: 12.398966 CPU: 0.126 > Cycle: 8 Sum sqs: 44.966749 Gnorm: 1.285928 CPU: 0.142 190c189 < Final gradient norm = 1.285917 --- > Final gradient norm = 1.285928 209,211c208,210 < 1 -0.045886 Buckingham rho < 2 -1.110939 Shell position 1 4 z < 3 0.645981 Shell position 1 6 z --- > 1 -0.045887 Buckingham rho > 2 -1.110950 Shell position 1 4 z > 3 0.645985 Shell position 1 6 z 260c259 < Total time to end of fitting = 0.1872 seconds --- > Total time to end of fitting = 0.1434 seconds 298c297,299 < Conjugate gradient optimiser to be used --- > Newton-Raphson optimiser to be used > > BFGS hessian update to be used 302,392c303,307 < Cycle: 0 Energy: -129.878771 Gnorm: 1.117621 CPU: 0.188 < Cycle: 1 Energy: -129.931624 Gnorm: 0.779040 CPU: 0.189 < Cycle: 2 Energy: -129.932669 Gnorm: 1.705683 CPU: 0.190 < Cycle: 3 Energy: -129.934070 Gnorm: 0.331446 CPU: 0.190 < Cycle: 4 Energy: -129.934159 Gnorm: 0.532223 CPU: 0.191 < Cycle: 5 Energy: -129.934960 Gnorm: 0.199215 CPU: 0.191 < Cycle: 6 Energy: -129.935064 Gnorm: 0.509259 CPU: 0.192 < Cycle: 7 Energy: -129.935178 Gnorm: 0.106844 CPU: 0.192 < Cycle: 8 Energy: -129.935298 Gnorm: 0.404905 CPU: 0.193 < Cycle: 9 Energy: -129.935347 Gnorm: 0.125378 CPU: 0.193 < Cycle: 10 Energy: -129.935384 Gnorm: 0.299238 CPU: 0.194 < Cycle: 11 Energy: -129.935422 Gnorm: 0.057505 CPU: 0.197 < Cycle: 12 Energy: -129.935471 Gnorm: 0.284770 CPU: 0.198 < Cycle: 13 Energy: -129.935497 Gnorm: 0.097630 CPU: 0.198 < Cycle: 14 Energy: -129.935521 Gnorm: 0.233830 CPU: 0.199 < Cycle: 15 Energy: -129.935543 Gnorm: 0.039107 CPU: 0.199 < Cycle: 16 Energy: -129.935574 Gnorm: 0.169147 CPU: 0.200 < Cycle: 17 Energy: -129.935582 Gnorm: 0.085777 CPU: 0.200 < Cycle: 18 Energy: -129.935592 Gnorm: 0.172057 CPU: 0.201 < Cycle: 19 Energy: -129.935616 Gnorm: 0.033888 CPU: 0.201 < Cycle: 20 Energy: -129.935631 Gnorm: 0.069938 CPU: 0.202 < Cycle: 21 Energy: -129.935633 Gnorm: 0.074069 CPU: 0.202 < Cycle: 22 Energy: -129.935638 Gnorm: 0.105437 CPU: 0.203 < Cycle: 23 Energy: -129.935661 Gnorm: 0.140438 CPU: 0.203 < Cycle: 24 Energy: -129.935668 Gnorm: 0.051788 CPU: 0.203 < Cycle: 25 Energy: -129.935671 Gnorm: 0.104634 CPU: 0.204 < Cycle: 26 Energy: -129.935759 Gnorm: 0.085740 CPU: 0.204 < Cycle: 27 Energy: -129.935773 Gnorm: 0.197697 CPU: 0.205 < Cycle: 28 Energy: -129.935794 Gnorm: 0.014887 CPU: 0.205 < Cycle: 29 Energy: -129.935795 Gnorm: 0.045147 CPU: 0.206 < Cycle: 30 Energy: -129.935795 Gnorm: 0.010072 CPU: 0.206 < Cycle: 31 Energy: -129.935797 Gnorm: 0.074340 CPU: 0.207 < Cycle: 32 Energy: -129.935802 Gnorm: 0.040421 CPU: 0.207 < Cycle: 33 Energy: -129.935803 Gnorm: 0.023856 CPU: 0.208 < Cycle: 34 Energy: -129.935804 Gnorm: 0.044092 CPU: 0.208 < Cycle: 35 Energy: -129.935805 Gnorm: 0.008074 CPU: 0.209 < Cycle: 36 Energy: -129.935806 Gnorm: 0.046904 CPU: 0.209 < Cycle: 37 Energy: -129.935808 Gnorm: 0.031671 CPU: 0.209 < Cycle: 38 Energy: -129.935808 Gnorm: 0.016943 CPU: 0.210 < Cycle: 39 Energy: -129.935808 Gnorm: 0.033851 CPU: 0.210 < Cycle: 40 Energy: -129.935809 Gnorm: 0.008621 CPU: 0.211 < Cycle: 41 Energy: -129.935809 Gnorm: 0.018198 CPU: 0.211 < Cycle: 42 Energy: -129.935809 Gnorm: 0.010314 CPU: 0.212 < Cycle: 43 Energy: -129.935809 Gnorm: 0.025110 CPU: 0.212 < Cycle: 44 Energy: -129.935810 Gnorm: 0.010752 CPU: 0.213 < Cycle: 45 Energy: -129.935811 Gnorm: 0.026742 CPU: 0.213 < Cycle: 46 Energy: -129.935811 Gnorm: 0.007668 CPU: 0.214 < Cycle: 47 Energy: -129.935812 Gnorm: 0.026924 CPU: 0.214 < Cycle: 48 Energy: -129.935812 Gnorm: 0.008330 CPU: 0.214 < Cycle: 49 Energy: -129.935812 Gnorm: 0.021307 CPU: 0.215 < Cycle: 50 Energy: -129.935812 Gnorm: 0.005182 CPU: 0.215 < Cycle: 51 Energy: -129.935813 Gnorm: 0.031800 CPU: 0.216 < Cycle: 52 Energy: -129.935813 Gnorm: 0.013191 CPU: 0.216 < Cycle: 53 Energy: -129.935814 Gnorm: 0.029896 CPU: 0.217 < Cycle: 54 Energy: -129.935814 Gnorm: 0.004817 CPU: 0.217 < Cycle: 55 Energy: -129.935814 Gnorm: 0.009205 CPU: 0.217 < Cycle: 56 Energy: -129.935815 Gnorm: 0.008692 CPU: 0.218 < Cycle: 57 Energy: -129.935815 Gnorm: 0.006205 CPU: 0.218 < Cycle: 58 Energy: -129.935815 Gnorm: 0.004464 CPU: 0.219 < Cycle: 59 Energy: -129.935816 Gnorm: 0.031366 CPU: 0.219 < Cycle: 60 Energy: -129.935816 Gnorm: 0.003257 CPU: 0.220 < Cycle: 61 Energy: -129.935816 Gnorm: 0.013358 CPU: 0.220 < Cycle: 62 Energy: -129.935816 Gnorm: 0.005649 CPU: 0.220 < Cycle: 63 Energy: -129.935816 Gnorm: 0.014002 CPU: 0.221 < Cycle: 64 Energy: -129.935816 Gnorm: 0.003233 CPU: 0.221 < Cycle: 65 Energy: -129.935816 Gnorm: 0.005235 CPU: 0.222 < Cycle: 66 Energy: -129.935816 Gnorm: 0.009535 CPU: 0.222 < Cycle: 67 Energy: -129.935817 Gnorm: 0.012005 CPU: 0.223 < Cycle: 68 Energy: -129.935817 Gnorm: 0.009003 CPU: 0.223 < Cycle: 69 Energy: -129.935817 Gnorm: 0.009192 CPU: 0.223 < Cycle: 70 Energy: -129.935817 Gnorm: 0.002652 CPU: 0.224 < Cycle: 71 Energy: -129.935817 Gnorm: 0.005566 CPU: 0.224 < Cycle: 72 Energy: -129.935817 Gnorm: 0.013046 CPU: 0.225 < Cycle: 73 Energy: -129.935817 Gnorm: 0.012115 CPU: 0.225 < Cycle: 74 Energy: -129.935817 Gnorm: 0.013491 CPU: 0.226 < Cycle: 75 Energy: -129.935817 Gnorm: 0.011590 CPU: 0.226 < Cycle: 76 Energy: -129.935817 Gnorm: 0.003397 CPU: 0.226 < Cycle: 77 Energy: -129.935817 Gnorm: 0.001977 CPU: 0.227 < Cycle: 78 Energy: -129.935817 Gnorm: 0.003784 CPU: 0.227 < Cycle: 79 Energy: -129.935817 Gnorm: 0.003898 CPU: 0.228 < Cycle: 80 Energy: -129.935817 Gnorm: 0.005314 CPU: 0.228 < Cycle: 81 Energy: -129.935817 Gnorm: 0.001473 CPU: 0.228 < Cycle: 82 Energy: -129.935818 Gnorm: 0.001426 CPU: 0.229 < Cycle: 83 Energy: -129.935818 Gnorm: 0.004198 CPU: 0.229 < Cycle: 84 Energy: -129.935818 Gnorm: 0.012496 CPU: 0.230 < Cycle: 85 Energy: -129.935818 Gnorm: 0.002254 CPU: 0.230 < Cycle: 86 Energy: -129.935818 Gnorm: 0.003556 CPU: 0.231 < Cycle: 87 Energy: -129.935818 Gnorm: 0.001450 CPU: 0.231 < Cycle: 88 Energy: -129.935818 Gnorm: 0.006740 CPU: 0.231 < Cycle: 89 Energy: -129.935818 Gnorm: 0.002360 CPU: 0.232 < Cycle: 90 Energy: -129.935818 Gnorm: 0.005446 CPU: 0.232 --- > Cycle: 0 Energy: -129.878771 Gnorm: 1.117621 CPU: 0.147 > ** Hessian calculated ** > Cycle: 1 Energy: -129.934853 Gnorm: 0.822432 CPU: 0.151 > Cycle: 2 Energy: -129.935756 Gnorm: 0.162250 CPU: 0.155 > Cycle: 3 Energy: -129.935818 Gnorm: 0.007761 CPU: 0.160 398,399c313,314 < Final energy = -129.93581768 eV < Final Gnorm = 0.00097472 --- > Final energy = -129.93581787 eV > Final Gnorm = 0.00023432 404,408c319,323 < Interatomic potentials = 21.34906334 eV < Monopole - monopole (real) = 855.14813049 eV < Monopole - monopole (recip)= -1003.97935616 eV < Monopole - monopole (total)= -148.83122567 eV < Dispersion (real+recip) = -2.45365534 eV --- > Interatomic potentials = 21.35004978 eV > Monopole - monopole (real) = 855.15624808 eV > Monopole - monopole (recip)= -1003.98838481 eV > Monopole - monopole (total)= -148.83213672 eV > Dispersion (real+recip) = -2.45373092 eV 410c325 < Total lattice energy = -129.93581768 eV --- > Total lattice energy = -129.93581787 eV 421c336 < 1 La c 0.333333 0.666667 0.248463 0.000000 --- > 1 La c 0.333333 0.666667 0.248457 0.000000 423,424c338,339 < 3 O c 0.333333 0.666667 0.634374 0.000000 < 4 La s 0.333333 0.666667 0.239709 0.000000 --- > 3 O c 0.333333 0.666667 0.634382 0.000000 > 4 La s 0.333333 0.666667 0.239702 0.000000 426c341 < 6 O s 0.333333 0.666667 0.633081 0.000000 --- > 6 O s 0.333333 0.666667 0.633084 0.000000 431,433c346,348 < 3.948615 0.000000 0.000000 < -1.974308 3.419601 0.000000 < 0.000000 0.000000 6.087062 --- > 3.948687 0.000000 0.000000 > -1.974344 3.419663 0.000000 > 0.000000 0.000000 6.086674 439,441c354,356 < a 3.948615 Angstrom dE/de1(xx) -0.001514 eV/strain < b 3.948615 Angstrom dE/de2(yy) 0.000000 eV/strain < c 6.087062 Angstrom dE/de3(zz) 0.004829 eV/strain --- > 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 447c362 < Primitive cell volume = 82.191702 Angs**3 --- > Primitive cell volume = 82.189454 Angs**3 449c364 < Density of cell = 6.582726 g/cm**3 --- > Density of cell = 6.582906 g/cm**3 451c366 < Non-primitive cell volume = 82.191702 Angs**3 --- > Non-primitive cell volume = 82.189454 Angs**3 460c375 < 1 La c 0.000000 0.000000 0.001136 0.000000 --- > 1 La c 0.000000 0.000000 0.000546 0.000000 462,463c377,378 < 3 O c 0.000000 0.000000 -0.002134 0.000000 < 4 La s 0.000000 0.000000 0.000807 0.000000 --- > 3 O c 0.000000 0.000000 -0.001044 0.000000 > 4 La s 0.000000 0.000000 0.000168 0.000000 465c380 < 6 O s 0.000000 0.000000 0.001447 0.000000 --- > 6 O s 0.000000 0.000000 -0.000561 0.000000 467c382 < Maximum abs 0.000000 0.000000 0.002134 0.000000 --- > Maximum abs 0.000000 0.000000 0.001044 0.000000 475,478c390,393 < Volume 82.300185 82.191702 -0.108483 Angs**3 -0.13 < a 3.938000 3.948615 0.010615 Angstroms 0.27 < b 3.938000 3.948615 0.010615 Angstroms 0.27 < c 6.128000 6.087062 -0.040938 Angstroms -0.67 --- > 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 484c399 < 1 z 0.245000 0.248463 0.003463 Fractional 1.41 --- > 1 z 0.245000 0.248457 0.003457 Fractional 1.41 490c405 < 3 z 0.645000 0.634374 0.010626 Fractional 1.65 --- > 3 z 0.645000 0.634382 0.010618 Fractional 1.65 493c408 < 4 z 0.237567 0.239709 0.002142 Fractional 0.90 --- > 4 z 0.237567 0.239702 0.002135 Fractional 0.90 499c414 < 6 z 0.643176 0.633081 0.010095 Fractional 1.57 --- > 6 z 0.643176 0.633084 0.010092 Fractional 1.57 503c418 < Time to end of optimisation = 0.2344 seconds --- > Time to end of optimisation = 0.1640 seconds 506c421 < Peak dynamic memory used = 0.50 MB --- > Peak dynamic memory used = 0.51 MB 514,519c429,433 < Calculation of reciprocal space energy and derivatives 0.0014 < Calculation of reciprocal space energy using symmetry 0.1218 < Calculation of real space energy using symmetry 0.0228 < Sum of squares for fitting 0.0037 < Symmetry generation of equivalent positions 0.0029 < Global summation overhead 0.1351 --- > Calculation of reciprocal space energy and derivatives 0.0004 > Calculation of reciprocal space energy using symmetry 0.0390 > Calculation of real space energy using symmetry 0.1175 > Sum of squares for fitting 0.0029 > Symmetry generation of equivalent positions 0.0021 521c435 < Total CPU time 0.2347 --- > Total CPU time 0.1641 528c442 < Job Finished at 16:42.01 21st December 2016 --- > Job Finished at 09:00.37 29th July 2013 example50.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 14d13 < * conjugate - use conjugate gradients minimiser * 20c19 < Job Started at 16:42.13 21st December 2016 --- > Job Started at 18:02.29 28th July 2013 22c21 < Number of CPUs = 16 --- > Number of CPUs = 1 24c23 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 591c590 < Time to end of gradients = 0.3424 seconds --- > Time to end of gradients = 0.0843 seconds 594c593 < Peak dynamic memory used = 0.82 MB --- > Peak dynamic memory used = 0.79 MB 602,605c601,604 < Calculation of real space energy and derivatives 0.0002 < Calculation of four-body energy and derivatives 0.0001 < Calculation of molecules and connectivity 0.0001 < Global summation overhead 0.1187 --- > Calculation of real space energy and derivatives 0.0036 > Calculation of three-body energy and derivatives 0.0003 > Calculation of four-body energy and derivatives 0.0008 > Calculation of molecules and connectivity 0.0002 607c606 < Total CPU time 0.3427 --- > Total CPU time 0.0844 611c610 < Job Finished at 16:42.13 21st December 2016 --- > Job Finished at 18:02.29 28th July 2013 example51.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.1 * Last modified = 10th September 2013 * 15d14 < * conjugate - use conjugate gradients minimiser * 30c29 < Job Started at 16:42.27 21st December 2016 --- > Job Started at 18:16.12 11th September 2013 32c31 < Number of CPUs = 16 --- > Number of CPUs = 1 34c33 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 1126a1126,5695 > ******************************************************************************** > * 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 0.0259313937 0.0016787781 > 32 62.1944 0.0421650327 0.0027294643 > 33 62.5803 0.0366752219 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 0.0206571347 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 0.0066551919 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 0.0207675504 0.0013400032 > 56 75.1134 0.0318826407 0.0020568626 > 57 75.2504 0.0313994865 0.0020256129 > 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 0.0131957944 0.0008500337 > 69 80.4199 0.0115387321 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 0.0069002787 0.0004438554 > 80 84.9064 0.0150682377 0.0009691973 > 81 85.6007 0.0118845908 0.0007642504 > 82 85.8680 0.0125540400 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 0.0151468270 0.0009735637 > 87 87.4304 0.0186862065 0.0012009081 > 88 87.7281 0.0130002611 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 0.0184454173 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 0.0013445166 > 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 0.0116223200 0.0007440441 > 129 98.5991 0.0137891174 0.0008826759 > 130 98.6798 0.0120079701 0.0007686369 > 131 99.1488 0.0133242076 0.0008527389 > 132 99.3303 0.0154130588 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 0.0007884650 > 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 0.0136344716 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 0.0098322491 0.0006264098 > 185 110.6817 0.0084838865 0.0005404599 > 186 110.7619 0.0083686556 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 0.0071479712 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 0.0075339855 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 0.0069463028 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 0.0082600143 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 0.0005884147 > 266 125.6758 0.0068243689 0.0004318140 > 267 125.9081 0.0070583805 0.0004465715 > 268 125.9800 0.0087312451 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 0.0072798477 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 0.0007462668 > 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 0.0112155639 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 0.0008946061 > 313 132.6295 0.0081623333 0.0005147103 > 314 132.6558 0.0097274061 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 0.0083422352 0.0005255932 > 326 134.4317 0.0100682674 0.0006343155 > 327 134.6111 0.0074505152 0.0004693502 > 328 134.9044 0.0107236216 0.0006754401 > 329 135.0779 0.0100374634 0.0006321652 > 330 135.2059 0.0117332108 0.0007389157 > 331 135.2228 0.0096411211 0.0006071581 > 332 135.3213 0.0062228945 0.0003918724 > 333 135.4812 0.0114770136 0.0007226788 > 334 135.6577 0.0085176809 0.0005362882 > 335 135.7214 0.0114188908 0.0007189298 > 336 136.0355 0.0082875393 0.0005216961 > 337 136.1481 0.0106638512 0.0006712445 > 338 136.2950 0.0079199396 0.0004984889 > 339 136.3855 0.0089579829 0.0005637979 > 340 136.4568 0.0083548587 0.0005258189 > 341 136.6784 0.0081973446 0.0005158463 > 342 136.7561 0.0090737674 0.0005709751 > 343 136.9635 0.0084737158 0.0005331587 > 344 136.9985 0.0112975737 0.0007108204 > 345 137.1440 0.0068042620 0.0004280778 > 346 137.3849 0.0075019621 0.0004719130 > 347 137.4959 0.0065949858 0.0004148353 > 348 137.5684 0.0079225443 0.0004983220 > 349 137.7791 0.0089723655 0.0005642926 > 350 137.9256 0.0092252958 0.0005801554 > 351 138.0564 0.0098152198 0.0006172118 > 352 138.0637 0.0080533190 0.0005064160 > 353 138.3002 0.0079536350 0.0005000854 > 354 138.3998 0.0087441519 0.0005497604 > 355 138.4711 0.0106387624 0.0006688528 > 356 138.5589 0.0082426481 0.0005181865 > 357 138.8167 0.0072901552 0.0004582442 > 358 138.8456 0.0075831279 0.0004766526 > 359 138.9754 0.0062112868 0.0003903960 > 360 139.1493 0.0082808414 0.0005204252 > 361 139.2618 0.0087339892 0.0005488714 > 362 139.3560 0.0079782733 0.0005013548 > 363 139.3907 0.0068422114 0.0004299567 > 364 139.7247 0.0062159712 0.0003905353 > 365 139.7781 0.0069217565 0.0004348658 > 366 139.9150 0.0070449219 0.0004425715 > 367 140.1321 0.0067945411 0.0004267929 > 368 140.2645 0.0064480302 0.0004049985 > 369 140.2783 0.0081008362 0.0005088069 > 370 140.3987 0.0065316511 0.0004102213 > 371 140.5466 0.0068655003 0.0004311547 > 372 140.7321 0.0075724408 0.0004755035 > 373 141.0461 0.0068070856 0.0004273719 > 374 141.0772 0.0067949637 0.0004266037 > 375 141.1328 0.0047838968 0.0003003352 > 376 141.3302 0.0052967278 0.0003324957 > 377 141.3810 0.0063040833 0.0003957205 > 378 141.5275 0.0064100277 0.0004023391 > 379 141.6484 0.0058155143 0.0003649994 > 380 141.6873 0.0072986472 0.0004580758 > 381 141.7890 0.0067081413 0.0004209915 > 382 141.9582 0.0066553279 0.0004176389 > 383 142.1673 0.0062220388 0.0003904048 > 384 142.3858 0.0071042342 0.0004457058 > 385 142.5726 0.0047267987 0.0002965201 > 386 142.6988 0.0063714612 0.0003996652 > 387 142.8300 0.0049942635 0.0003132549 > 388 142.8714 0.0053956825 0.0003384254 > 389 142.9589 0.0068728353 0.0004310542 > 390 143.2437 0.0075170745 0.0004713869 > 391 143.3456 0.0064219461 0.0004026903 > 392 143.4127 0.0070718071 0.0004434238 > 393 143.4575 0.0064247360 0.0004028406 > 394 143.5986 0.0061179806 0.0003835771 > 395 143.7322 0.0062721179 0.0003932123 > 396 143.8883 0.0063344822 0.0003970881 > 397 143.9809 0.0063996638 0.0004011538 > 398 144.0969 0.0057801555 0.0003622978 > 399 144.3506 0.0051312628 0.0003215807 > 400 144.4234 0.0066788026 0.0004185496 > 401 144.5625 0.0058870498 0.0003689036 > 402 144.6148 0.0068687188 0.0004304061 > 403 144.6879 0.0063370719 0.0003970762 > 404 144.9490 0.0059250772 0.0003712075 > 405 145.3311 0.0055136123 0.0003453563 > 406 145.4082 0.0056432599 0.0003534620 > 407 145.4754 0.0054506087 0.0003413827 > 408 145.5956 0.0065343643 0.0004092333 > 409 145.6358 0.0066491259 0.0004164113 > 410 145.7388 0.0059123753 0.0003702501 > 411 145.8951 0.0071242360 0.0004461016 > 412 145.9719 0.0048963106 0.0003065815 > 413 146.1084 0.0060788741 0.0003805986 > 414 146.1478 0.0057396734 0.0003593534 > 415 146.4083 0.0075490330 0.0004725666 > 416 146.5397 0.0053654043 0.0003358476 > 417 146.6697 0.0058030556 0.0003632161 > 418 146.7840 0.0071259711 0.0004459896 > 419 146.8288 0.0065198276 0.0004080430 > 420 147.0451 0.0054335335 0.0003400163 > 421 147.1251 0.0057912737 0.0003623865 > 422 147.2940 0.0070459157 0.0004408535 > 423 147.3443 0.0062686778 0.0003922117 > 424 147.5193 0.0052907019 0.0003309904 > 425 147.5701 0.0065298574 0.0004085012 > 426 147.7278 0.0051846893 0.0003243202 > 427 147.8700 0.0065602096 0.0004103309 > 428 148.0432 0.0059718755 0.0003734951 > 429 148.0872 0.0052424432 0.0003278666 > 430 148.2410 0.0063394945 0.0003964427 > 431 148.3383 0.0068605905 0.0004290061 > 432 148.4743 0.0050173373 0.0003137198 > 433 148.6493 0.0040208006 0.0002513844 > 434 148.7164 0.0064060362 0.0004004965 > 435 148.8585 0.0054885687 0.0003431101 > 436 148.9872 0.0051684318 0.0003230736 > 437 149.1300 0.0053456233 0.0003341227 > 438 149.3431 0.0069150362 0.0004321650 > 439 149.4284 0.0049319787 0.0003082161 > 440 149.5919 0.0058265169 0.0003640849 > 441 149.7080 0.0058946084 0.0003683155 > 442 149.7284 0.0053490284 0.0003342219 > 443 149.8422 0.0063792177 0.0003985651 > 444 149.9304 0.0059227013 0.0003700240 > 445 150.1862 0.0071224580 0.0004449145 > 446 150.4548 0.0045621956 0.0002849403 > 447 150.5895 0.0057991109 0.0003621662 > 448 150.6764 0.0063362097 0.0003956895 > 449 150.7318 0.0057216339 0.0003572985 > 450 150.9089 0.0059353179 0.0003706048 > 451 151.0090 0.0045945633 0.0002868708 > 452 151.2302 0.0049302630 0.0003077918 > 453 151.2712 0.0066172724 0.0004131005 > 454 151.3862 0.0048966035 0.0003056631 > 455 151.5925 0.0061726178 0.0003852706 > 456 151.7353 0.0040424835 0.0002522952 > 457 151.8721 0.0069068200 0.0004310271 > 458 152.0087 0.0069868552 0.0004359874 > 459 152.1878 0.0059601855 0.0003718836 > 460 152.3169 0.0057983085 0.0003617563 > 461 152.4794 0.0056261947 0.0003509851 > 462 152.5476 0.0057573043 0.0003591500 > 463 152.5847 0.0061175154 0.0003816124 > 464 152.7850 0.0059532904 0.0003713248 > 465 152.9717 0.0057500429 0.0003586088 > 466 153.1014 0.0049540210 0.0003089406 > 467 153.2282 0.0071448147 0.0004455290 > 468 153.2332 0.0079799508 0.0004976041 > 469 153.3643 0.0064873093 0.0004044969 > 470 153.5583 0.0054545995 0.0003400669 > 471 153.6255 0.0070255438 0.0004379902 > 472 153.8137 0.0064736076 0.0004035367 > 473 153.9735 0.0052838354 0.0003293407 > 474 154.0359 0.0066545386 0.0004147613 > 475 154.2128 0.0055553092 0.0003462131 > 476 154.2754 0.0082245082 0.0005125418 > 477 154.4038 0.0048394267 0.0003015648 > 478 154.5656 0.0044143496 0.0002750503 > 479 154.5798 0.0064952225 0.0004047025 > 480 154.6731 0.0056940438 0.0003547634 > 481 154.8467 0.0077602496 0.0004834476 > 482 155.0139 0.0054260499 0.0003379985 > 483 155.1472 0.0069647622 0.0004338136 > 484 155.1902 0.0054082827 0.0003368567 > 485 155.3676 0.0070158105 0.0004369364 > 486 155.3965 0.0066936023 0.0004168626 > 487 155.4760 0.0073849274 0.0004598952 > 488 155.5669 0.0060469264 0.0003765511 > 489 155.7233 0.0055580941 0.0003460788 > 490 155.7858 0.0079875429 0.0004973319 > 491 156.0153 0.0052974615 0.0003297933 > 492 156.1724 0.0072540496 0.0004515586 > 493 156.2821 0.0065277986 0.0004063236 > 494 156.3488 0.0051587838 0.0003210964 > 495 156.5405 0.0045030143 0.0002802477 > 496 156.7355 0.0066185819 0.0004118634 > 497 156.7788 0.0060091586 0.0003739304 > 498 156.8479 0.0052119917 0.0003243119 > 499 156.9871 0.0054739079 0.0003405812 > 500 157.1750 0.0064994871 0.0004043464 > 501 157.2621 0.0056464489 0.0003512589 > 502 157.3807 0.0062059047 0.0003860346 > 503 157.5336 0.0072569573 0.0004513734 > 504 157.6738 0.0040672279 0.0002529551 > 505 157.7207 0.0054048249 0.0003361355 > 506 157.8772 0.0073822850 0.0004590742 > 507 158.1145 0.0052667865 0.0003274734 > 508 158.2567 0.0054762538 0.0003404683 > 509 158.2782 0.0071911913 0.0004470832 > 510 158.3728 0.0070952076 0.0004410908 > 511 158.4301 0.0048502106 0.0003015147 > 512 158.5785 0.0072298314 0.0004494043 > 513 158.7850 0.0051593117 0.0003206615 > 514 158.7930 0.0052618798 0.0003270347 > 515 158.9404 0.0047840975 0.0002973133 > 516 159.0616 0.0097653922 0.0006068373 > 517 159.1743 0.0057370857 0.0003564875 > 518 159.2480 0.0054839033 0.0003407402 > 519 159.4674 0.0062912431 0.0003908521 > 520 159.5030 0.0060706729 0.0003771407 > 521 159.6676 0.0060030291 0.0003729012 > 522 159.7407 0.0058013431 0.0003603567 > 523 159.8739 0.0062546795 0.0003884848 > 524 159.9909 0.0073636755 0.0004573332 > 525 160.1573 0.0051283073 0.0003184698 > 526 160.3081 0.0064905294 0.0004030273 > 527 160.3855 0.0062967313 0.0003909751 > 528 160.4511 0.0080360468 0.0004989523 > 529 160.6192 0.0061022057 0.0003788427 > 530 160.6300 0.0058530102 0.0003633695 > 531 160.7859 0.0059799386 0.0003712142 > 532 161.0736 0.0059926083 0.0003719353 > 533 161.1103 0.0050707006 0.0003147095 > 534 161.2500 0.0057013421 0.0003538195 > 535 161.3169 0.0050724408 0.0003147777 > 536 161.3593 0.0067740889 0.0004203650 > 537 161.5205 0.0053061498 0.0003292397 > 538 161.6484 0.0046709205 0.0002898018 > 539 161.7536 0.0057657119 0.0003577038 > 540 161.9997 0.0057003356 0.0003535944 > 541 162.0098 0.0046627264 0.0002892292 > 542 162.1326 0.0060224719 0.0003735461 > 543 162.1990 0.0065745525 0.0004077725 > 544 162.3894 0.0053083109 0.0003291980 > 545 162.5109 0.0067846229 0.0004207208 > 546 162.5589 0.0058122808 0.0003604143 > 547 162.7871 0.0063003172 0.0003906219 > 548 162.8412 0.0061026640 0.0003783547 > 549 162.9363 0.0064608125 0.0004005358 > 550 163.0614 0.0050592389 0.0003136214 > 551 163.3506 0.0077742404 0.0004818376 > 552 163.4636 0.0074929296 0.0004643698 > 553 163.5261 0.0060235772 0.0003732931 > 554 163.7380 0.0055029726 0.0003409853 > 555 163.8033 0.0064404319 0.0003990577 > 556 163.8974 0.0066367370 0.0004111970 > 557 163.9569 0.0066450861 0.0004116990 > 558 164.1459 0.0067146866 0.0004159622 > 559 164.3608 0.0066070819 0.0004092415 > 560 164.4812 0.0053600925 0.0003319783 > 561 164.6020 0.0063269074 0.0003918285 > 562 164.7893 0.0066651123 0.0004127254 > 563 164.8092 0.0065017202 0.0004026026 > 564 164.9331 0.0053613238 0.0003319607 > 565 165.0839 0.0045732990 0.0002831413 > 566 165.1434 0.0049084230 0.0003038782 > 567 165.2879 0.0060660027 0.0003755094 > 568 165.4085 0.0053545273 0.0003314412 > 569 165.4808 0.0054879865 0.0003396868 > 570 165.5710 0.0053657949 0.0003321047 > 571 165.6287 0.0055974555 0.0003464303 > 572 165.9169 0.0062654867 0.0003877050 > 573 166.0337 0.0061805556 0.0003824213 > 574 166.2777 0.0053294562 0.0003297089 > 575 166.3072 0.0060091578 0.0003717520 > 576 166.4902 0.0066328089 0.0004102863 > 577 166.5396 0.0072060986 0.0004457345 > 578 166.6756 0.0051395725 0.0003178818 > 579 166.8802 0.0058933442 0.0003644553 > 580 166.8864 0.0049342809 0.0003051438 > 581 166.9965 0.0067359599 0.0004165335 > 582 167.0759 0.0062670360 0.0003875171 > 583 167.3050 0.0068642545 0.0004243839 > 584 167.3344 0.0047988538 0.0002966846 > 585 167.5399 0.0059649741 0.0003687307 > 586 167.7413 0.0060542560 0.0003742018 > 587 167.7991 0.0049330045 0.0003048882 > 588 167.9486 0.0073874282 0.0004565424 > 589 168.0217 0.0066189499 0.0004090314 > 590 168.1036 0.0057593577 0.0003558926 > 591 168.1775 0.0056560645 0.0003494933 > 592 168.4000 0.0053318364 0.0003294121 > 593 168.4845 0.0052629027 0.0003251357 > 594 168.6468 0.0066123701 0.0004084618 > 595 168.7430 0.0068263724 0.0004216553 > 596 168.8293 0.0059229021 0.0003658290 > 597 168.9521 0.0063356898 0.0003912941 > 598 169.0066 0.0051752691 0.0003196150 > 599 169.2025 0.0056772809 0.0003505743 > 600 169.2445 0.0062918955 0.0003885165 > 601 169.4287 0.0053775173 0.0003320155 > 602 169.5975 0.0051064691 0.0003152465 > 603 169.7118 0.0054760804 0.0003380394 > 604 169.8560 0.0046659019 0.0002880002 > 605 170.0157 0.0064216912 0.0003963346 > 606 170.0540 0.0057969327 0.0003577668 > 607 170.1935 0.0053759978 0.0003317583 > 608 170.3312 0.0049842530 0.0003075560 > 609 170.3740 0.0052622958 0.0003247038 > 610 170.4917 0.0059213034 0.0003653393 > 611 170.6536 0.0051445903 0.0003173836 > 612 170.7180 0.0057898668 0.0003571775 > 613 170.8469 0.0050265611 0.0003100632 > 614 171.0972 0.0051667076 0.0003186564 > 615 171.1830 0.0063871012 0.0003939022 > 616 171.2411 0.0052885262 0.0003261392 > 617 171.2791 0.0057464409 0.0003543696 > 618 171.4219 0.0058494280 0.0003606871 > 619 171.5763 0.0046737572 0.0002881641 > 620 171.6371 0.0057132764 0.0003522425 > 621 171.8756 0.0052301886 0.0003224084 > 622 171.9349 0.0056164593 0.0003462062 > 623 171.9730 0.0054873168 0.0003382373 > 624 172.1248 0.0050820155 0.0003132236 > 625 172.3546 0.0046218092 0.0002848166 > 626 172.4328 0.0048120509 0.0002965250 > 627 172.6200 0.0052517838 0.0003235823 > 628 172.7748 0.0057280715 0.0003528925 > 629 172.8622 0.0054395186 0.0003350962 > 630 172.9758 0.0045544951 0.0002805543 > 631 173.1507 0.0042044790 0.0002589638 > 632 173.2429 0.0061982162 0.0003817397 > 633 173.3308 0.0054365034 0.0003348076 > 634 173.4222 0.0060571503 0.0003730077 > 635 173.5036 0.0050905277 0.0003134650 > 636 173.7226 0.0057688577 0.0003551841 > 637 173.7278 0.0056567340 0.0003482795 > 638 173.9109 0.0059734283 0.0003677337 > 639 174.0083 0.0045193935 0.0002782032 > 640 174.1102 0.0056644166 0.0003486646 > 641 174.2687 0.0060343174 0.0003713945 > 642 174.4072 0.0058830352 0.0003620504 > 643 174.5299 0.0063545988 0.0003910393 > 644 174.6137 0.0058744914 0.0003614752 > 645 174.7567 0.0043026291 0.0002647287 > 646 174.9140 0.0057433725 0.0003533368 > 647 175.0741 0.0057066928 0.0003510429 > 648 175.1159 0.0046716937 0.0002873678 > 649 175.2438 0.0055104118 0.0003389307 > 650 175.3186 0.0047076657 0.0002895415 > 651 175.4115 0.0046595285 0.0002865632 > 652 175.4896 0.0041041913 0.0002523966 > 653 175.7448 0.0045029814 0.0002768741 > 654 175.8318 0.0050191939 0.0003085965 > 655 175.8717 0.0042165366 0.0002592396 > 656 176.0934 0.0062950657 0.0003869738 > 657 176.2511 0.0056633937 0.0003481066 > 658 176.2986 0.0053952671 0.0003316154 > 659 176.4618 0.0058783126 0.0003612660 > 660 176.5793 0.0053697317 0.0003299840 > 661 176.7781 0.0049295275 0.0003028920 > 662 176.8355 0.0063000256 0.0003870866 > 663 176.9656 0.0037214512 0.0002286337 > 664 177.1036 0.0049111977 0.0003016999 > 665 177.3095 0.0050636812 0.0003110241 > 666 177.3349 0.0061699951 0.0003789702 > 667 177.5155 0.0059096354 0.0003629345 > 668 177.5889 0.0061642110 0.0003785503 > 669 177.6621 0.0062894117 0.0003862200 > 670 177.8338 0.0059643205 0.0003662145 > 671 177.9379 0.0057766932 0.0003546691 > 672 178.2059 0.0041274258 0.0002533640 > 673 178.2234 0.0050447361 0.0003096698 > 674 178.4574 0.0043669703 0.0002680230 > 675 178.5437 0.0055273117 0.0003392192 > 676 178.5856 0.0045202140 0.0002774043 > 677 178.7428 0.0064864811 0.0003980312 > 678 178.9261 0.0056061092 0.0003439661 > 679 178.9966 0.0059559392 0.0003654126 > 680 179.0633 0.0048808070 0.0002994369 > 681 179.1591 0.0043087600 0.0002643247 > 682 179.2995 0.0049021995 0.0003007011 > 683 179.3859 0.0048143844 0.0002952972 > 684 179.5838 0.0040583317 0.0002488901 > 685 179.5898 0.0044934949 0.0002755768 > 686 179.6935 0.0042313962 0.0002594845 > 687 179.9283 0.0044323498 0.0002717643 > 688 180.1283 0.0048092588 0.0002948338 > 689 180.2049 0.0038279999 0.0002346650 > 690 180.2829 0.0048650871 0.0002982249 > 691 180.5589 0.0056875024 0.0003485724 > 692 180.7656 0.0055568184 0.0003405149 > 693 180.7948 0.0050225223 0.0003077678 > 694 180.8606 0.0048470574 0.0002970024 > 695 180.9060 0.0047013262 0.0002880637 > 696 181.0628 0.0057760531 0.0003538773 > 697 181.2792 0.0042913931 0.0002628787 > 698 181.3043 0.0047785825 0.0002927175 > 699 181.5342 0.0052671214 0.0003225926 > 700 181.5949 0.0050580893 0.0003097772 > 701 181.8087 0.0049812619 0.0003050271 > 702 182.0160 0.0041212061 0.0002523256 > 703 182.0895 0.0051086116 0.0003127648 > 704 182.1443 0.0058715009 0.0003594577 > 705 182.2126 0.0057112157 0.0003496284 > 706 182.4423 0.0049893703 0.0003053902 > 707 182.5744 0.0055832349 0.0003417083 > 708 182.7200 0.0050504281 0.0003090681 > 709 182.7749 0.0037384073 0.0002287684 > 710 182.9920 0.0046226332 0.0002828353 > 711 183.1512 0.0039701594 0.0002428870 > 712 183.2746 0.0046501302 0.0002844620 > 713 183.3165 0.0049844390 0.0003049038 > 714 183.4355 0.0046479294 0.0002842956 > 715 183.5451 0.0058090691 0.0003552909 > 716 183.6088 0.0049788318 0.0003044990 > 717 183.7457 0.0045051854 0.0002755051 > 718 183.8238 0.0051383783 0.0003142096 > 719 184.0447 0.0046875460 0.0002865974 > 720 184.2944 0.0048989542 0.0002994708 > 721 184.3608 0.0060843654 0.0003719172 > 722 184.3987 0.0047244850 0.0002887845 > 723 184.5006 0.0052451405 0.0003205868 > 724 184.5943 0.0068480993 0.0004185335 > 725 184.6948 0.0040363848 0.0002466733 > 726 184.8885 0.0050845719 0.0003106885 > 727 184.9644 0.0051346057 0.0003137291 > 728 185.0888 0.0054853762 0.0003351323 > 729 185.4017 0.0047470042 0.0002899575 > 730 185.5268 0.0058614518 0.0003579989 > 731 185.6067 0.0072841581 0.0004448684 > 732 185.7647 0.0049606249 0.0003029286 > 733 185.9253 0.0056768158 0.0003466249 > 734 185.9621 0.0057813975 0.0003530015 > 735 186.0505 0.0049865035 0.0003044478 > 736 186.2985 0.0074342705 0.0004538153 > 737 186.3633 0.0070982440 0.0004332832 > 738 186.4997 0.0047300236 0.0002886971 > 739 186.5416 0.0055385917 0.0003380381 > 740 186.5880 0.0052534818 0.0003206264 > 741 186.6829 0.0049849560 0.0003042176 > 742 186.8742 0.0064009446 0.0003905785 > 743 186.9586 0.0078924331 0.0004815587 > 744 187.1374 0.0062065660 0.0003786473 > 745 187.2228 0.0075344582 0.0004596309 > 746 187.3912 0.0054988926 0.0003354135 > 747 187.6811 0.0072618419 0.0004428563 > 748 187.7765 0.0048314162 0.0002946192 > 749 187.8031 0.0049159955 0.0002997712 > 750 188.0533 0.0043887187 0.0002675709 > 751 188.1892 0.0045734260 0.0002788052 > 752 188.1998 0.0068882700 0.0004199195 > 753 188.3845 0.0061291346 0.0003735923 > 754 188.6231 0.0049639568 0.0003025191 > 755 188.7022 0.0050947929 0.0003104752 > 756 188.8559 0.0051872514 0.0003160749 > 757 188.9673 0.0063856748 0.0003890675 > 758 189.2044 0.0053978023 0.0003288224 > 759 189.2922 0.0059626973 0.0003632118 > 760 189.3955 0.0052052490 0.0003170491 > 761 189.4457 0.0062863870 0.0003828869 > 762 189.4790 0.0043018454 0.0002620076 > 763 189.5997 0.0045069508 0.0002744760 > 764 189.7697 0.0039772610 0.0002421880 > 765 189.9985 0.0044548794 0.0002712272 > 766 190.0630 0.0042605847 0.0002593858 > 767 190.1236 0.0058702780 0.0003573690 > 768 190.5089 0.0046967029 0.0002858451 > 769 190.6586 0.0057336795 0.0003489188 > 770 190.7936 0.0054851676 0.0003337632 > 771 190.8862 0.0053619435 0.0003262435 > 772 190.9591 0.0048309403 0.0002939195 > 773 191.0413 0.0040687936 0.0002475350 > 774 191.1603 0.0061133787 0.0003718903 > 775 191.3116 0.0049549084 0.0003013851 > 776 191.5180 0.0069666988 0.0004236901 > 777 191.5449 0.0067977265 0.0004134057 > 778 191.6951 0.0069389850 0.0004219505 > 779 191.8418 0.0055114117 0.0003351060 > 780 191.9454 0.0054382938 0.0003306354 > 781 192.0305 0.0063322185 0.0003849601 > 782 192.1404 0.0043883175 0.0002667616 > 783 192.3911 0.0058127787 0.0003532888 > 784 192.4426 0.0081889336 0.0004976880 > 785 192.6654 0.0071893741 0.0004368682 > 786 192.6890 0.0052770484 0.0003206587 > 787 192.8430 0.0049314888 0.0002996272 > 788 192.8894 0.0060171267 0.0003655760 > 789 192.9913 0.0064483806 0.0003917481 > 790 193.1218 0.0051485204 0.0003127500 > 791 193.2692 0.0060643543 0.0003683432 > 792 193.4164 0.0072024044 0.0004374203 > 793 193.5295 0.0042186468 0.0002561879 > 794 193.6281 0.0064316664 0.0003905509 > 795 193.7864 0.0045869195 0.0002784998 > 796 193.9411 0.0042025813 0.0002551354 > 797 194.1373 0.0037631389 0.0002284243 > 798 194.2572 0.0052211207 0.0003168966 > 799 194.3472 0.0067280320 0.0004083318 > 800 194.3893 0.0045958476 0.0002789185 > 801 194.8279 0.0046565994 0.0002825144 > 802 194.8976 0.0036935914 0.0002240775 > 803 195.0527 0.0040234179 0.0002440590 > 804 195.1496 0.0049486877 0.0003001641 > 805 195.3073 0.0051565703 0.0003127369 > 806 195.3406 0.0045681714 0.0002770447 > 807 195.4846 0.0045104353 0.0002735141 > 808 195.6622 0.0066130753 0.0004009662 > 809 195.7984 0.0054643878 0.0003312853 > 810 195.8744 0.0054117647 0.0003280765 > 811 196.0860 0.0050982513 0.0003090220 > 812 196.1092 0.0050821383 0.0003080400 > 813 196.3386 0.0047226223 0.0002862003 > 814 196.4569 0.0053992718 0.0003271778 > 815 196.5933 0.0046335981 0.0002807521 > 816 196.6994 0.0051936227 0.0003146595 > 817 196.8281 0.0054787688 0.0003319036 > 818 196.9860 0.0059177915 0.0003584574 > 819 197.0378 0.0059909885 0.0003628772 > 820 197.2109 0.0045640571 0.0002764116 > 821 197.3269 0.0052239900 0.0003163516 > 822 197.4265 0.0061055485 0.0003697090 > 823 197.6495 0.0050400270 0.0003051378 > 824 197.8595 0.0042623171 0.0002580125 > 825 197.8718 0.0059715873 0.0003614771 > 826 197.9071 0.0058591362 0.0003546608 > 827 198.1931 0.0049993849 0.0003025542 > 828 198.2742 0.0056071821 0.0003393165 > 829 198.4146 0.0065162274 0.0003942855 > 830 198.4774 0.0065943170 0.0003989918 > 831 198.4981 0.0049666648 0.0003005054 > 832 198.6167 0.0062661851 0.0003790985 > 833 198.7862 0.0061001261 0.0003690051 > 834 198.9529 0.0061646980 0.0003728644 > 835 199.0707 0.0048279605 0.0002919876 > 836 199.2281 0.0056316618 0.0003405539 > 837 199.4230 0.0065602108 0.0003966463 > 838 199.6128 0.0046013275 0.0002781677 > 839 199.8198 0.0048717154 0.0002944677 > 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 0.0079011140 0.0004753386 > 885 205.9815 0.0063990626 0.0003849663 > 886 206.1836 0.0076460708 0.0004599138 > 887 206.2972 0.0071054816 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 0.0100054901 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 0.0076251985 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 0.0074556393 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 0.0097268945 0.0005812526 > 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 0.0065234004 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 0.0005781659 > 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 0.0087861136 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 0.0118255369 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 0.0221450205 0.0013045837 > 1046 231.6856 0.0140497225 0.0008275179 > 1047 232.0809 0.0169188057 0.0009961615 > 1048 232.3579 0.0172788169 0.0010171129 > 1049 232.4581 0.0189573829 0.0011158235 > 1050 232.8843 0.0177931520 0.0010469074 > 1051 233.0918 0.0179946254 0.0010585693 > 1052 233.2704 0.0133416683 0.0007847272 > 1053 233.5105 0.0095872116 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 0.0098542483 0.0005776289 > 1069 237.5988 0.0114202905 0.0006691510 > 1070 238.2341 0.0083749934 0.0004904391 > 1071 238.4395 0.0095333449 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 0.0030711980 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 0.0140184828 0.0008085142 > 1104 254.7742 0.0306648577 0.0017685068 > 1105 255.2581 0.0187037265 0.0010781853 > 1106 255.7221 0.0234357869 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 0.0156265346 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 0.0274422255 0.0015679470 > 1127 264.7668 0.0313427969 0.0017901511 > 1128 264.8068 0.0338263081 0.0019319210 > 1129 265.1006 0.0398315245 0.0022742356 > 1130 265.7438 0.0218395074 0.0012461620 > 1131 265.9192 0.0187673281 0.0010706772 > 1132 266.2555 0.0213678029 0.0012186272 > 1133 266.9265 0.0200316426 0.0011416620 > 1134 267.3667 0.0308868134 0.0017595576 > 1135 267.9753 0.0207355156 0.0011805412 > 1136 268.2252 0.0270331949 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 0.0174535831 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 0.0181170412 0.0010281317 > 1145 271.6299 0.0200693391 0.0011384183 > 1146 271.8221 0.0253033244 0.0014350326 > 1147 272.5985 0.0186961597 0.0010594839 > 1148 272.6419 0.0302670800 0.0017151153 > 1149 272.7666 0.0188590272 0.0010685306 > 1150 272.9196 0.0264544111 0.0014986430 > 1151 273.3619 0.0183326567 0.0010380778 > 1152 273.6697 0.0193616263 0.0010959987 > 1153 274.1956 0.0301911142 0.0017081032 > 1154 274.6062 0.0226697583 0.0012820338 > 1155 274.7905 0.0208220666 0.0011773199 > 1156 274.9136 0.0218861113 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 0.0265283018 0.0014959682 > 1162 277.5496 0.0279926947 0.0015782740 > 1163 277.6118 0.0220393749 0.0012425361 > 1164 278.0978 0.0169475229 0.0009549871 > 1165 278.3314 0.0172402180 0.0009712453 > 1166 278.5163 0.0254406450 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 0.0300138523 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 0.0009524213 > 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 0.0207046695 0.0011556574 > 1191 287.4047 0.0172774597 0.0009640924 > 1192 287.6434 0.0132041096 0.0007366092 > 1193 288.4671 0.0137395026 0.0007658011 > 1194 289.0373 0.0178747263 0.0009956774 > 1195 289.2767 0.0218156635 0.0012148872 > 1196 289.3522 0.0152838979 0.0008510722 > 1197 289.8809 0.0117714779 0.0006551129 > 1198 289.9656 0.0137266900 0.0007638559 > 1199 290.7531 0.0153104990 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 0.0138435714 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 0.0163386028 0.0009031166 > 1216 296.2852 0.0091567205 0.0005060559 > 1217 296.7116 0.0093527600 0.0005166478 > 1218 297.1430 0.0087888758 0.0004852681 > 1219 297.6397 0.0043266623 0.0002387610 > 1220 298.4479 0.0079827912 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 0.0171839338 0.0009456636 > 1226 300.3235 0.0132142542 0.0007270442 > 1227 300.5064 0.0123621812 0.0006800249 > 1228 300.5258 0.0120685873 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 0.0158409174 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 0.0079039652 0.0004310220 > 1255 308.6458 0.0097212519 0.0005298639 > 1256 308.9213 0.0080815728 0.0004403533 > 1257 309.0023 0.0128176695 0.0006983518 > 1258 309.2628 0.0101845762 0.0005547263 > 1259 309.5319 0.0138111900 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 0.0126567571 0.0006876235 > 1267 312.0335 0.0130705741 0.0007096559 > 1268 312.1521 0.0082095787 0.0004456712 > 1269 312.4422 0.0138400441 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 0.0104993208 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 0.0098906397 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 0.0065872354 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 0.0083729681 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 0.0073870329 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 0.0074492789 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 0.0098899473 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 0.0060755086 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 0.0061026339 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 0.0074193663 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 0.0066425205 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 0.0044853902 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 0.0044731446 0.0002258396 > 1501 370.3089 0.0039917753 0.0002014725 > 1502 370.3830 0.0062508953 0.0003154631 > 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 374.9508 0.0079615158 0.0003993082 > 1520 375.0781 0.0048484950 0.0002431330 > 1521 375.5531 0.0049682653 0.0002489773 > 1522 375.7518 0.0074922270 0.0003753599 > 1523 375.9949 0.0065544435 0.0003282678 > 1524 376.2488 0.0052924320 0.0002649701 > 1525 376.3549 0.0060318950 0.0003019480 > 1526 376.8492 0.0048138126 0.0002408093 > 1527 377.0226 0.0049495358 0.0002475400 > 1528 377.1364 0.0043629535 0.0002181693 > 1529 377.3628 0.0050868816 0.0002542902 > 1530 377.5077 0.0051367695 0.0002567330 > 1531 378.0137 0.0041436120 0.0002069515 > 1532 378.1211 0.0048176074 0.0002405784 > 1533 378.2472 0.0031695775 0.0001582528 > 1534 378.6834 0.0053904065 0.0002689742 > 1535 378.9848 0.0044052115 0.0002197230 > 1536 379.1981 0.0055687680 0.0002776771 > 1537 379.3897 0.0046664646 0.0002326238 > 1538 379.5136 0.0043877871 0.0002186943 > 1539 379.9536 0.0053802363 0.0002679966 > 1540 380.0262 0.0038194894 0.0001902347 > 1541 380.1135 0.0054056093 0.0002692010 > 1542 380.6754 0.0029747074 0.0001480262 > 1543 380.8539 0.0050638407 0.0002519226 > 1544 380.9599 0.0060298649 0.0002999376 > 1545 381.2483 0.0045194231 0.0002247154 > 1546 381.4883 0.0039016638 0.0001939345 > 1547 381.6816 0.0044063155 0.0002189598 > 1548 381.8500 0.0045024851 0.0002236864 > 1549 382.2808 0.0045568256 0.0002262507 > 1550 382.3369 0.0052096762 0.0002586452 > 1551 382.5874 0.0045520272 0.0002259161 > 1552 382.9488 0.0044686953 0.0002216689 > 1553 383.5640 0.0060490388 0.0002998047 > 1554 383.6677 0.0052300872 0.0002591780 > 1555 383.7111 0.0039596016 0.0001962070 > 1556 384.1644 0.0046552458 0.0002305319 > 1557 384.2381 0.0048640352 0.0002408465 > 1558 384.4929 0.0041303916 0.0002044468 > 1559 384.6454 0.0042819158 0.0002119019 > 1560 385.0618 0.0036050035 0.0001782993 > 1561 385.2807 0.0042658754 0.0002109206 > 1562 385.6214 0.0034021549 0.0001681349 > 1563 385.8720 0.0055623307 0.0002747946 > 1564 385.9455 0.0032780095 0.0001619261 > 1565 385.9880 0.0038653292 0.0001909269 > 1566 386.4203 0.0038520915 0.0001901578 > 1567 386.6364 0.0048250252 0.0002381142 > 1568 386.8797 0.0029886016 0.0001474366 > 1569 387.1643 0.0042322479 0.0002087060 > 1570 387.4217 0.0027685321 0.0001364760 > 1571 387.6232 0.0040650252 0.0002003304 > 1572 387.7934 0.0039070180 0.0001924974 > 1573 387.9056 0.0039334603 0.0001937696 > 1574 388.4323 0.0033377238 0.0001643006 > 1575 388.5836 0.0049213953 0.0002422057 > 1576 388.8193 0.0048925632 0.0002407067 > 1577 389.1442 0.0054015221 0.0002656249 > 1578 389.4433 0.0049585352 0.0002437376 > 1579 389.5987 0.0062273363 0.0003060385 > 1580 389.9639 0.0042289206 0.0002077204 > 1581 390.1489 0.0048721842 0.0002392542 > 1582 390.3867 0.0062308833 0.0003058717 > 1583 390.6705 0.0041788400 0.0002050552 > 1584 390.9507 0.0037576422 0.0001843139 > 1585 391.2036 0.0043673119 0.0002141416 > 1586 391.6922 0.0031954714 0.0001565744 > 1587 391.7349 0.0037779073 0.0001851018 > 1588 391.9877 0.0040640746 0.0001990513 > 1589 392.2828 0.0040110786 0.0001963733 > 1590 392.3821 0.0038922718 0.0001905299 > 1591 392.7427 0.0042370739 0.0002073018 > 1592 392.9180 0.0035961451 0.0001759000 > 1593 393.2599 0.0056904185 0.0002782027 > 1594 393.4538 0.0050757298 0.0002480822 > 1595 393.6648 0.0039627378 0.0001936252 > 1596 393.8019 0.0042887562 0.0002095139 > 1597 394.0701 0.0046335443 0.0002262708 > 1598 394.1866 0.0034549623 0.0001686888 > 1599 394.5009 0.0047378869 0.0002312239 > 1600 394.6327 0.0033363952 0.0001627960 > 1601 395.0207 0.0036999562 0.0001804354 > 1602 395.1066 0.0045588352 0.0002222929 > 1603 395.4321 0.0049856910 0.0002429936 > 1604 395.8105 0.0038987202 0.0001899136 > 1605 395.9539 0.0057715547 0.0002810849 > 1606 396.3370 0.0034925676 0.0001700008 > 1607 396.4336 0.0051929645 0.0002527325 > 1608 396.6195 0.0039990536 0.0001945750 > 1609 396.7791 0.0041985306 0.0002042338 > 1610 396.9533 0.0044266956 0.0002152788 > 1611 397.3034 0.0053764618 0.0002613362 > 1612 397.4445 0.0060308534 0.0002930850 > 1613 397.6559 0.0057602317 0.0002798483 > 1614 397.8667 0.0049887246 0.0002422928 > 1615 398.0394 0.0027671556 0.0001343620 > 1616 398.0798 0.0045171660 0.0002193228 > 1617 398.4061 0.0040443324 0.0001962729 > 1618 398.7684 0.0049252883 0.0002389011 > 1619 398.9801 0.0033595103 0.0001629033 > 1620 399.2614 0.0047869300 0.0002320248 > 1621 399.4121 0.0049166866 0.0002382623 > 1622 399.8596 0.0040516043 0.0001962135 > 1623 399.9179 0.0054869830 0.0002657044 > 1624 400.2009 0.0057864169 0.0002800897 > 1625 400.4487 0.0050615841 0.0002449165 > 1626 400.7512 0.0037224109 0.0001800386 > 1627 400.8368 0.0043927831 0.0002124355 > 1628 401.1230 0.0031245880 0.0001510427 > 1629 401.4111 0.0028882951 0.0001395620 > 1630 401.9809 0.0029015103 0.0001400846 > 1631 402.1018 0.0040914927 0.0001975020 > 1632 402.3361 0.0029478124 0.0001422465 > 1633 402.5916 0.0033435310 0.0001612820 > 1634 402.8304 0.0050992229 0.0002458858 > 1635 402.8518 0.0042177113 0.0002033728 > 1636 403.1138 0.0052518635 0.0002531417 > 1637 403.4798 0.0044799696 0.0002158209 > 1638 403.6083 0.0036332520 0.0001749978 > 1639 404.0281 0.0048791842 0.0002348650 > 1640 404.0505 0.0046911214 0.0002258050 > 1641 404.2330 0.0054836173 0.0002638811 > 1642 404.3795 0.0038267308 0.0001841095 > 1643 404.6568 0.0045701688 0.0002197883 > 1644 404.7925 0.0044009947 0.0002116104 > 1645 405.2437 0.0041764465 0.0002006810 > 1646 405.5262 0.0040789928 0.0001959172 > 1647 405.6044 0.0046073920 0.0002212713 > 1648 405.7081 0.0029521851 0.0001417580 > 1649 406.1402 0.0033536659 0.0001609343 > 1650 406.3547 0.0027255605 0.0001307519 > 1651 406.4054 0.0032794888 0.0001573135 > 1652 406.8985 0.0036285047 0.0001739295 > 1653 407.2870 0.0031548428 0.0001511386 > 1654 407.4576 0.0033698208 0.0001613970 > 1655 407.6733 0.0049496403 0.0002369869 > 1656 407.7734 0.0039394072 0.0001885896 > 1657 407.9007 0.0049086650 0.0002349464 > 1658 408.1735 0.0053613522 0.0002565106 > 1659 408.2732 0.0035814463 0.0001713269 > 1660 408.5052 0.0027735544 0.0001326342 > 1661 408.6840 0.0029847640 0.0001426968 > 1662 408.8040 0.0030893581 0.0001476711 > 1663 409.2019 0.0028605754 0.0001366550 > 1664 409.5630 0.0034919830 0.0001667296 > 1665 409.7521 0.0034242241 0.0001634487 > 1666 409.8796 0.0035887790 0.0001712711 > 1667 409.9563 0.0025024969 0.0001194158 > 1668 410.3826 0.0040988832 0.0001954698 > 1669 410.5274 0.0041105524 0.0001959843 > 1670 410.6184 0.0037483394 0.0001786905 > 1671 411.0874 0.0040933650 0.0001950030 > 1672 411.1217 0.0034271420 0.0001632566 > 1673 411.2561 0.0050136884 0.0002387864 > 1674 411.8425 0.0034286779 0.0001631552 > 1675 412.0107 0.0036910921 0.0001755984 > 1676 412.1196 0.0042474342 0.0002020329 > 1677 412.2533 0.0036748990 0.0001747651 > 1678 412.4077 0.0033202894 0.0001578649 > 1679 412.4724 0.0036845070 0.0001751649 > 1680 412.7513 0.0037524585 0.0001783214 > 1681 412.9945 0.0045399521 0.0002156660 > 1682 413.3122 0.0045006691 0.0002136988 > 1683 413.7739 0.0046268786 0.0002195403 > 1684 413.8500 0.0023749212 0.0001126746 > 1685 414.0338 0.0034689342 0.0001645334 > 1686 414.0601 0.0032799555 0.0001555639 > 1687 414.3340 0.0054668096 0.0002591775 > 1688 414.4098 0.0033204032 0.0001574001 > 1689 414.5644 0.0031396503 0.0001487973 > 1690 414.6428 0.0044249686 0.0002096878 > 1691 415.0291 0.0031771045 0.0001504679 > 1692 415.2726 0.0044462485 0.0002104980 > 1693 415.5142 0.0047032317 0.0002225838 > 1694 415.6733 0.0043314744 0.0002049413 > 1695 415.9802 0.0039163588 0.0001852152 > 1696 416.1294 0.0046757483 0.0002210794 > 1697 416.1886 0.0043657085 0.0002064017 > 1698 416.4846 0.0034816651 0.0001645330 > 1699 416.6354 0.0029727857 0.0001404531 > 1700 416.7886 0.0040151652 0.0001896580 > 1701 417.1594 0.0045797825 0.0002162076 > 1702 417.3581 0.0032436062 0.0001530822 > 1703 417.5752 0.0033463833 0.0001578812 > 1704 417.8585 0.0033981758 0.0001602565 > 1705 418.0194 0.0032750766 0.0001544138 > 1706 418.0977 0.0047617833 0.0002244828 > 1707 418.4069 0.0035710246 0.0001682690 > 1708 418.6029 0.0025558861 0.0001203995 > 1709 418.8204 0.0039967195 0.0001882108 > 1710 418.8323 0.0042686350 0.0002010121 > 1711 419.2848 0.0030505519 0.0001435540 > 1712 419.4998 0.0038738237 0.0001822367 > 1713 419.6695 0.0037859455 0.0001780570 > 1714 419.7404 0.0046566612 0.0002189842 > 1715 420.0108 0.0026498102 0.0001245591 > 1716 420.2039 0.0033004313 0.0001550975 > 1717 420.3390 0.0030655849 0.0001440319 > 1718 420.6678 0.0037992670 0.0001784141 > 1719 420.8646 0.0025222881 0.0001184117 > 1720 421.1732 0.0045539812 0.0002136921 > 1721 421.3823 0.0036171063 0.0001696762 > 1722 421.4695 0.0039245566 0.0001840742 > 1723 421.5734 0.0034301361 0.0001608589 > 1724 421.7721 0.0032443897 0.0001521024 > 1725 421.8259 0.0028320672 0.0001327612 > 1726 422.1745 0.0040127159 0.0001880080 > 1727 422.2835 0.0034103826 0.0001597604 > 1728 422.3002 0.0032668089 0.0001530308 > 1729 422.5008 0.0033545217 0.0001570918 > 1730 422.9507 0.0034260322 0.0001603309 > 1731 423.1507 0.0033765531 0.0001579674 > 1732 423.2711 0.0040084029 0.0001874933 > 1733 423.4131 0.0027289765 0.0001276205 > 1734 423.7134 0.0047078085 0.0002200598 > 1735 423.7390 0.0028884570 0.0001350116 > 1736 423.9340 0.0039568539 0.0001848954 > 1737 424.0744 0.0042539333 0.0001987348 > 1738 424.3312 0.0033422187 0.0001560803 > 1739 424.7284 0.0036639048 0.0001709993 > 1740 425.0220 0.0039042050 0.0001821328 > 1741 425.1079 0.0036613518 0.0001707812 > 1742 425.1968 0.0035450535 0.0001653341 > 1743 425.5486 0.0034782419 0.0001621310 > 1744 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 0.0040945786 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 0.0040673021 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 0.0028694764 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 0.0030172062 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 0.0001356748 > 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 0.0001240210 > 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 0.0013327239 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 0.0019368007 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 0.0014897313 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 0.0014460598 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 0.0015441247 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 509.5671 0.0015654417 0.0000634847 > 2345 509.6457 0.0012251419 0.0000496773 > 2346 509.7160 0.0012264842 0.0000497255 > 2347 509.7920 0.0013990366 0.0000567136 > 2348 509.8721 0.0014960758 0.0000606387 > 2349 509.9919 0.0012294780 0.0000498223 > 2350 510.0583 0.0012584479 0.0000509902 > 2351 510.1082 0.0011766037 0.0000476698 > 2352 510.2612 0.0013632716 0.0000552175 > 2353 510.3590 0.0014561975 0.0000589711 > 2354 510.3897 0.0013897533 0.0000562772 > 2355 510.4275 0.0013952078 0.0000564943 > 2356 510.5520 0.0011668040 0.0000472353 > 2357 510.6976 0.0013680726 0.0000553688 > 2358 510.8104 0.0012323561 0.0000498660 > 2359 510.9717 0.0014574191 0.0000589560 > 2360 510.9803 0.0013465259 0.0000544693 > 2361 511.0857 0.0014508517 0.0000586784 > 2362 511.1228 0.0015690259 0.0000634536 > 2363 511.2424 0.0015069904 0.0000609318 > 2364 511.2981 0.0014658026 0.0000592605 > 2365 511.4413 0.0012074968 0.0000488051 > 2366 511.4926 0.0015875454 0.0000641601 > 2367 511.5889 0.0012390818 0.0000500685 > 2368 511.6538 0.0012855694 0.0000519409 > 2369 511.7804 0.0013275423 0.0000536246 > 2370 511.8260 0.0011501023 0.0000464533 > 2371 511.8515 0.0014538301 0.0000587183 > 2372 512.0578 0.0016567361 0.0000668887 > 2373 512.1679 0.0011678144 0.0000471398 > 2374 512.1961 0.0013891103 0.0000560698 > 2375 512.3069 0.0015877993 0.0000640769 > 2376 512.3680 0.0012417739 0.0000501073 > 2377 512.4951 0.0014041070 0.0000566448 > 2378 512.5311 0.0012411634 0.0000500680 > 2379 512.6097 0.0012167420 0.0000490760 > 2380 512.6781 0.0012651107 0.0000510206 > 2381 512.7821 0.0013160126 0.0000530635 > 2382 512.8502 0.0010887973 0.0000438965 > 2383 512.9284 0.0013801899 0.0000556367 > 2384 512.9907 0.0014193511 0.0000572089 > 2385 513.0924 0.0009926547 0.0000400030 > 2386 513.1479 0.0015436852 0.0000622028 > 2387 513.2497 0.0014304170 0.0000576282 > 2388 513.3090 0.0014066570 0.0000566649 > 2389 513.4001 0.0014145617 0.0000569740 > 2390 513.4727 0.0013114393 0.0000528137 > 2391 513.5468 0.0012993236 0.0000523188 > 2392 513.6079 0.0012218553 0.0000491941 > 2393 513.7126 0.0011358371 0.0000457222 > 2394 513.8715 0.0014684205 0.0000590933 > 2395 513.9529 0.0013004998 0.0000523280 > 2396 514.0452 0.0013290363 0.0000534674 > 2397 514.1026 0.0012792175 0.0000514578 > 2398 514.1865 0.0012257080 0.0000492979 > 2399 514.3193 0.0014135950 0.0000568412 > 2400 514.4233 0.0013187643 0.0000530181 > 2401 514.4921 0.0011155030 0.0000448409 > 2402 514.6297 0.0013289599 0.0000534082 > 2403 514.7269 0.0014863348 0.0000597223 > 2404 514.8384 0.0011883471 0.0000477393 > 2405 514.8683 0.0013016646 0.0000522888 > 2406 514.9451 0.0011888884 0.0000477519 > 2407 515.0151 0.0010625826 0.0000426734 > 2408 515.0524 0.0011771687 0.0000472720 > 2409 515.0961 0.0015504238 0.0000622561 > 2410 515.2007 0.0011597534 0.0000465603 > 2411 515.3211 0.0013894747 0.0000557707 > 2412 515.3693 0.0012931956 0.0000519018 > 2413 515.4099 0.0013119044 0.0000526488 > 2414 515.5446 0.0012520297 0.0000502338 > 2415 515.6087 0.0010434741 0.0000418613 > 2416 515.7246 0.0011089145 0.0000444773 > 2417 515.7736 0.0013010852 0.0000521804 > 2418 515.8471 0.0013281761 0.0000532599 > 2419 515.8855 0.0010883322 0.0000436391 > 2420 516.0175 0.0011724343 0.0000470002 > 2421 516.1048 0.0014669960 0.0000587992 > 2422 516.2490 0.0010930327 0.0000437989 > 2423 516.2993 0.0011561282 0.0000463230 > 2424 516.3941 0.0013790860 0.0000552469 > 2425 516.5011 0.0011551052 0.0000462652 > 2426 516.5531 0.0011612934 0.0000465087 > 2427 516.7031 0.0011573879 0.0000463397 > 2428 516.7372 0.0012213988 0.0000488996 > 2429 516.8130 0.0013295385 0.0000532217 > 2430 516.8425 0.0015663707 0.0000626989 > 2431 516.9566 0.0011513398 0.0000460765 > 2432 516.9677 0.0012373068 0.0000495159 > 2433 517.0567 0.0011483927 0.0000459502 > 2434 517.1571 0.0013079010 0.0000523231 > 2435 517.1968 0.0014968817 0.0000598790 > 2436 517.3398 0.0012178695 0.0000487053 > 2437 517.4562 0.0010893366 0.0000435558 > 2438 517.5250 0.0011434704 0.0000457146 > 2439 517.5741 0.0011911936 0.0000476183 > 2440 517.6131 0.0011738943 0.0000469234 > 2441 517.7661 0.0013065882 0.0000522131 > 2442 517.7999 0.0011313085 0.0000452059 > 2443 517.8634 0.0010670046 0.0000426315 > 2444 517.8909 0.0011907123 0.0000475718 > 2445 517.9664 0.0010355328 0.0000413664 > 2446 518.0397 0.0011738108 0.0000468840 > 2447 518.1567 0.0013383677 0.0000534453 > 2448 518.1913 0.0012813634 0.0000511658 > 2449 518.3336 0.0011884490 0.0000474434 > 2450 518.4051 0.0012513675 0.0000499487 > 2451 518.4584 0.0012963121 0.0000517377 > 2452 518.4948 0.0010725828 0.0000428055 > 2453 518.6287 0.0010546005 0.0000420777 > 2454 518.6721 0.0009996290 0.0000398812 > 2455 518.6927 0.0012364847 0.0000493290 > 2456 518.8092 0.0009933725 0.0000396218 > 2457 518.8794 0.0011344033 0.0000452412 > 2458 519.0537 0.0013311952 0.0000530727 > 2459 519.1006 0.0011393958 0.0000454221 > 2460 519.1761 0.0012755155 0.0000508416 > 2461 519.3496 0.0012532683 0.0000499391 > 2462 519.4756 0.0010498114 0.0000418224 > 2463 519.5256 0.0014063253 0.0000560201 > 2464 519.5737 0.0013475699 0.0000536750 > 2465 519.6242 0.0010780118 0.0000429343 > 2466 519.6905 0.0013857980 0.0000551859 > 2467 519.7569 0.0013809260 0.0000549853 > 2468 519.8740 0.0011550187 0.0000459804 > 2469 519.9232 0.0011629202 0.0000462909 > 2470 520.0107 0.0013325105 0.0000530331 > 2471 520.1088 0.0010347813 0.0000411763 > 2472 520.2064 0.0011641713 0.0000463169 > 2473 520.3178 0.0013820787 0.0000549753 > 2474 520.4007 0.0012755941 0.0000507320 > 2475 520.5211 0.0014394654 0.0000572368 > 2476 520.5285 0.0012858772 0.0000511291 > 2477 520.5898 0.0012478256 0.0000496105 > 2478 520.6769 0.0010426878 0.0000414482 > 2479 520.7062 0.0013182375 0.0000523989 > 2480 520.8284 0.0012109901 0.0000481252 > 2481 520.9188 0.0010286138 0.0000408708 > 2482 520.9879 0.0009937165 0.0000394792 > 2483 521.1223 0.0009309320 0.0000369759 > 2484 521.2948 0.0012822172 0.0000509127 > 2485 521.3216 0.0012262070 0.0000486863 > 2486 521.4089 0.0012263069 0.0000486825 > 2487 521.4744 0.0011829677 0.0000469564 > 2488 521.5181 0.0012616804 0.0000500769 > 2489 521.5788 0.0011639006 0.0000461908 > 2490 521.7572 0.0015237262 0.0000604514 > 2491 521.8240 0.0013637171 0.0000540967 > 2492 521.9164 0.0012908598 0.0000511979 > 2493 521.9217 0.0011807172 0.0000468290 > 2494 521.9637 0.0013187793 0.0000523008 > 2495 522.1394 0.0011599803 0.0000459883 > 2496 522.1489 0.0012691707 0.0000503164 > 2497 522.2101 0.0012378783 0.0000490704 > 2498 522.3016 0.0011764614 0.0000466280 > 2499 522.3754 0.0011845695 0.0000469430 > 2500 522.4217 0.0012041003 0.0000477130 > 2501 522.5096 0.0013351202 0.0000528963 > 2502 522.5597 0.0015792890 0.0000625643 > 2503 522.6373 0.0011049061 0.0000437652 > 2504 522.6453 0.0011638628 0.0000460998 > 2505 522.7371 0.0011289429 0.0000447092 > 2506 522.8439 0.0011917644 0.0000471879 > 2507 522.9269 0.0009650093 0.0000382038 > 2508 523.0430 0.0011617856 0.0000459842 > 2509 523.1284 0.0011562556 0.0000457582 > 2510 523.2107 0.0011058791 0.0000437580 > 2511 523.3690 0.0010207787 0.0000403791 > 2512 523.4104 0.0009649014 0.0000381658 > 2513 523.5390 0.0009717295 0.0000384269 > 2514 523.5720 0.0013709225 0.0000542097 > 2515 523.6369 0.0011392540 0.0000450436 > 2516 523.7432 0.0011741529 0.0000464144 > 2517 523.8999 0.0012199456 0.0000482108 > 2518 523.9295 0.0009947954 0.0000393110 > 2519 523.9648 0.0012936128 0.0000511160 > 2520 524.0904 0.0010623234 0.0000419672 > 2521 524.1569 0.0009323023 0.0000368262 > 2522 524.1724 0.0010889072 0.0000430110 > 2523 524.2715 0.0008049519 0.0000317892 > 2524 524.3540 0.0011901341 0.0000469937 > 2525 524.4637 0.0009069520 0.0000358048 > 2526 524.4839 0.0011600797 0.0000457962 > 2527 524.6667 0.0011514585 0.0000454406 > 2528 524.7420 0.0009845366 0.0000388480 > 2529 524.8006 0.0009763808 0.0000385220 > 2530 524.8444 0.0010582982 0.0000417506 > 2531 524.9658 0.0010916451 0.0000430567 > 2532 525.0507 0.0011485524 0.0000452942 > 2533 525.1210 0.0010929770 0.0000430970 > 2534 525.1899 0.0009104692 0.0000358960 > 2535 525.2016 0.0010255972 0.0000404342 > 2536 525.2816 0.0011689624 0.0000460796 > 2537 525.3296 0.0013220093 0.0000521080 > 2538 525.3967 0.0013538223 0.0000533554 > 2539 525.5198 0.0009825763 0.0000387155 > 2540 525.6421 0.0011248258 0.0000443105 > 2541 525.6922 0.0009853123 0.0000388111 > 2542 525.7638 0.0012963348 0.0000510555 > 2543 525.8343 0.0010484354 0.0000412867 > 2544 525.9404 0.0010332166 0.0000406795 > 2545 526.0512 0.0009024662 0.0000355245 > 2546 526.0883 0.0009534997 0.0000375308 > 2547 526.2258 0.0010580278 0.0000416346 > 2548 526.2782 0.0013327794 0.0000524414 > 2549 526.3696 0.0011399321 0.0000448459 > 2550 526.4528 0.0012282523 0.0000483131 > 2551 526.5254 0.0009354850 0.0000367922 > 2552 526.6024 0.0009704078 0.0000381604 > 2553 526.6261 0.0010008531 0.0000393559 > 2554 526.7578 0.0010900114 0.0000428515 > 2555 526.8005 0.0013750039 0.0000540511 > 2556 526.8927 0.0009235300 0.0000362976 > 2557 527.0380 0.0010866354 0.0000426968 > 2558 527.0997 0.0011162198 0.0000438543 > 2559 527.1733 0.0011567865 0.0000454419 > 2560 527.2112 0.0009390033 0.0000368842 > 2561 527.3129 0.0012648552 0.0000496745 > 2562 527.3440 0.0011182168 0.0000439131 > 2563 527.4525 0.0009895013 0.0000388506 > 2564 527.4745 0.0010872200 0.0000426856 > 2565 527.5860 0.0013400691 0.0000526020 > 2566 527.6486 0.0009606628 0.0000377047 > 2567 527.6894 0.0011239732 0.0000441112 > 2568 527.7901 0.0009603925 0.0000376843 > 2569 527.9056 0.0009218045 0.0000361625 > 2570 527.9955 0.0011399460 0.0000447129 > 2571 528.0650 0.0011678481 0.0000458015 > 2572 528.1274 0.0009665772 0.0000379035 > 2573 528.1683 0.0009881474 0.0000387465 > 2574 528.1801 0.0011571927 0.0000453740 > 2575 528.2392 0.0010345317 0.0000405600 > 2576 528.3914 0.0011418125 0.0000447535 > 2577 528.5434 0.0008319106 0.0000325978 > 2578 528.6243 0.0010544209 0.0000413105 > 2579 528.7110 0.0013057047 0.0000511473 > 2580 528.7547 0.0012635869 0.0000494935 > 2581 528.8106 0.0009873836 0.0000386709 > 2582 528.8775 0.0011164435 0.0000437201 > 2583 528.9914 0.0010600511 0.0000415031 > 2584 529.0105 0.0011929473 0.0000467046 > 2585 529.1711 0.0011126457 0.0000435479 > 2586 529.1818 0.0012946173 0.0000506691 > 2587 529.2865 0.0010253227 0.0000401216 > 2588 529.4028 0.0008920119 0.0000348976 > 2589 529.5032 0.0012693662 0.0000496514 > 2590 529.6045 0.0010613525 0.0000415072 > 2591 529.6546 0.0009914189 0.0000387687 > 2592 529.7539 0.0010522340 0.0000411393 > 2593 529.8502 0.0012776650 0.0000499441 > 2594 529.9134 0.0010332130 0.0000403837 > 2595 529.9198 0.0008370525 0.0000327163 > 2596 529.9731 0.0012018010 0.0000469679 > 2597 530.0852 0.0011727623 0.0000458236 > 2598 530.2117 0.0010799939 0.0000421890 > 2599 530.3404 0.0009929480 0.0000387794 > 2600 530.3866 0.0008838595 0.0000345161 > 2601 530.5029 0.0008983978 0.0000350763 > 2602 530.5458 0.0011474567 0.0000447968 > 2603 530.6134 0.0009334535 0.0000364376 > 2604 530.6720 0.0009202505 0.0000359183 > 2605 530.8518 0.0009290690 0.0000362505 > 2606 530.9078 0.0010288641 0.0000401401 > 2607 530.9788 0.0012567151 0.0000490231 > 2608 531.0448 0.0010309769 0.0000402124 > 2609 531.1283 0.0010396224 0.0000405434 > 2610 531.2198 0.0010683518 0.0000416567 > 2611 531.2620 0.0011100019 0.0000432773 > 2612 531.3354 0.0009685335 0.0000377566 > 2613 531.4040 0.0011524018 0.0000449187 > 2614 531.4421 0.0010913918 0.0000425376 > 2615 531.6091 0.0010002433 0.0000389730 > 2616 531.6771 0.0011004823 0.0000428733 > 2617 531.7386 0.0010194762 0.0000397129 > 2618 531.8153 0.0010152111 0.0000395412 > 2619 531.9661 0.0010235768 0.0000398559 > 2620 532.0341 0.0011037714 0.0000429731 > 2621 532.0509 0.0010238625 0.0000398608 > 2622 532.1731 0.0009345285 0.0000363746 > 2623 532.2202 0.0009927843 0.0000386388 > 2624 532.3458 0.0011130032 0.0000433076 > 2625 532.3809 0.0009792859 0.0000381021 > 2626 532.4602 0.0010967217 0.0000426650 > 2627 532.4899 0.0010039496 0.0000390538 > 2628 532.5665 0.0009604342 0.0000373558 > 2629 532.6119 0.0011233153 0.0000436873 > 2630 532.7336 0.0011236838 0.0000436918 > 2631 532.8313 0.0009872846 0.0000383813 > 2632 532.8968 0.0011093008 0.0000431196 > 2633 532.9712 0.0011100475 0.0000431426 > 2634 533.1164 0.0008735140 0.0000339405 > 2635 533.1493 0.0009420317 0.0000366005 > 2636 533.1888 0.0010676950 0.0000414799 > 2637 533.3327 0.0011100920 0.0000431155 > 2638 533.3641 0.0009791204 0.0000380264 > 2639 533.4368 0.0011281193 0.0000438072 > 2640 533.5585 0.0009579219 0.0000371897 > 2641 533.7272 0.0008808889 0.0000341884 > 2642 533.7614 0.0010357608 0.0000401966 > 2643 533.8460 0.0009342250 0.0000362504 > 2644 533.9157 0.0008419966 0.0000326675 > 2645 534.0942 0.0011382763 0.0000441479 > 2646 534.1179 0.0008602823 0.0000333644 > 2647 534.2009 0.0009801545 0.0000380076 > 2648 534.2722 0.0010929896 0.0000423774 > 2649 534.3604 0.0008492876 0.0000329232 > 2650 534.3950 0.0010458553 0.0000405407 > 2651 534.4585 0.0010070822 0.0000390331 > 2652 534.5757 0.0010030174 0.0000388671 > 2653 534.6185 0.0009536471 0.0000369511 > 2654 534.6760 0.0009075558 0.0000351614 > 2655 534.9007 0.0011511671 0.0000445811 > 2656 534.9775 0.0009513196 0.0000368364 > 2657 535.0484 0.0009518372 0.0000368516 > 2658 535.0563 0.0007984530 0.0000309126 > 2659 535.2035 0.0008862209 0.0000343013 > 2660 535.2254 0.0010105393 0.0000391114 > 2661 535.3933 0.0007557161 0.0000292398 > 2662 535.4443 0.0008630036 0.0000333877 > 2663 535.5586 0.0008933073 0.0000345527 > 2664 535.6385 0.0008816370 0.0000340963 > 2665 535.6785 0.0009688758 0.0000374674 > 2666 535.7483 0.0008427288 0.0000325849 > 2667 535.8315 0.0009742364 0.0000376639 > 2668 535.9639 0.0009423243 0.0000364213 > 2669 536.0797 0.0008621639 0.0000333159 > 2670 536.1596 0.0009232497 0.0000356710 > 2671 536.2466 0.0010275696 0.0000396952 > 2672 536.3202 0.0009300091 0.0000359215 > 2673 536.3828 0.0008845460 0.0000341615 > 2674 536.4224 0.0008741743 0.0000337584 > 2675 536.4795 0.0010620757 0.0000410104 > 2676 536.6395 0.0009794894 0.0000378102 > 2677 536.7332 0.0008371632 0.0000323105 > 2678 536.8409 0.0010044611 0.0000387596 > 2679 536.9229 0.0007735679 0.0000298455 > 2680 537.0246 0.0009831698 0.0000379250 > 2681 537.1381 0.0007524176 0.0000290178 > 2682 537.1660 0.0010059815 0.0000387948 > 2683 537.2454 0.0008881376 0.0000342452 > 2684 537.3559 0.0008197906 0.0000316033 > 2685 537.3622 0.0008275266 0.0000319012 > 2686 537.4790 0.0007766658 0.0000299340 > 2687 537.5295 0.0010933637 0.0000421360 > 2688 537.6378 0.0009578181 0.0000369049 > 2689 537.7436 0.0009983610 0.0000384595 > 2690 537.8698 0.0011138147 0.0000428970 > 2691 537.9312 0.0008671025 0.0000333914 > 2692 538.0022 0.0008578616 0.0000330311 > 2693 538.0839 0.0009589879 0.0000369193 > 2694 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 0.0005816923 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 0.0000903825 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 : > > Broadening factor = 5.0000 > > -------------------------------------------------------------------------------- > Frequency (cm-1) Density of States > -------------------------------------------------------------------------------- > 0.00000 |* 0.001 > 9.98310 | 0.000 > 19.96621 | 0.000 > 29.94931 |* 0.001 > 39.93242 |*** 0.003 > 49.91552 |**** 0.003 > 59.89863 |******** 0.006 > 69.88173 |******** 0.006 > 79.86484 |*********** 0.008 > 89.84794 |***************** 0.012 > 99.83105 |********************* 0.015 > 109.81415 |*********************** 0.016 > 119.79726 |************************** 0.018 > 129.78036 |******************************** 0.022 > 139.76347 |************************************ 0.025 > 149.74657 |************************************* 0.026 > 159.72968 |**************************************** 0.027 > 169.71278 |*************************************** 0.027 > 179.69589 |************************************** 0.026 > 189.67899 |************************************* 0.025 > 199.66210 |************************************ 0.024 > 209.64520 |********************************** 0.024 > 219.62831 |****************************** 0.021 > 229.61141 |*********************** 0.016 > 239.59452 |************* 0.009 > 249.57762 |********** 0.007 > 259.56073 |************ 0.008 > 269.54383 |************* 0.009 > 279.52694 |************** 0.010 > 289.51004 |************* 0.009 > 299.49315 |*************** 0.011 > 309.47625 |***************** 0.012 > 319.45936 |******************* 0.013 > 329.44246 |******************* 0.013 > 339.42557 |******************** 0.014 > 349.40867 |******************* 0.013 > 359.39178 |******************* 0.013 > 369.37488 |******************* 0.013 > 379.35799 |******************** 0.014 > 389.34109 |******************** 0.014 > 399.32420 |********************* 0.014 > 409.30730 |********************** 0.015 > 419.29041 |************************ 0.017 > 429.27351 |************************* 0.017 > 439.25662 |*************************** 0.018 > 449.23972 |**************************** 0.019 > 459.22283 |****************************** 0.021 > 469.20593 |******************************* 0.021 > 479.18904 |************************************ 0.025 > 489.17214 |****************************************** 0.029 > 499.15525 |************************************************ 0.033 > 509.13835 |****************************************************** 0.037 > 519.12145 |*********************************************************** 0.040 > 529.10456 |************************************************************ 0.041 > 539.08766 |***************************************************** 0.036 > 549.07077 |********************************************* 0.031 > 559.05387 |****************************** 0.021 > 569.03698 |**************** 0.011 > 579.02008 |*********** 0.008 > 589.00319 |******* 0.005 > 598.98629 |***** 0.004 > 608.96940 |* 0.001 > 618.95250 |** 0.002 > 628.93561 |* 0.001 > -------------------------------------------------------------------------------- > > > > > 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 > 294 Si c -0.000102 0.000552 0.000624 0.000000 > 295 Si c 0.000906 0.000411 0.000965 0.000000 > 296 Si c 0.000329 0.000476 -0.000178 0.000000 > 297 Si c 0.001322 0.001716 0.001479 0.000000 > 298 Si c -0.000023 0.001367 0.001152 0.000000 > 299 Si c 0.002847 0.000787 0.000345 0.000000 > 300 Si c 0.001909 0.000270 -0.001959 0.000000 > 301 Si c 0.000713 -0.000258 -0.001034 0.000000 > 302 Si c 0.001083 0.000196 -0.000152 0.000000 > 303 Si c 0.000593 -0.001526 0.000679 0.000000 > 304 Si c 0.002240 -0.002153 0.002617 0.000000 > 305 Si c 0.002812 0.000151 -0.001739 0.000000 > 306 Si c 0.001122 0.002638 0.000634 0.000000 > 307 Si c 0.000358 0.001242 0.000969 0.000000 > 308 Si c -0.000781 0.001015 -0.001828 0.000000 > 309 Si c 0.000005 -0.000564 -0.002803 0.000000 > 310 Si c 0.000726 0.000326 0.000021 0.000000 > 311 Si c 0.001204 -0.000741 -0.003402 0.000000 > 312 Si c 0.001324 0.001341 0.000410 0.000000 > 313 Si c 0.000649 -0.000917 0.000717 0.000000 > 314 Si c 0.000985 -0.000983 -0.001697 0.000000 > 315 Si c 0.001944 0.000990 -0.000637 0.000000 > 316 Si c -0.001324 0.001204 0.000854 0.000000 > 317 Si c -0.000305 -0.000335 0.000484 0.000000 > 318 Si c 0.001516 -0.001135 -0.002451 0.000000 > 319 Si c -0.000635 0.000722 -0.000361 0.000000 > 320 Si c 0.001095 0.002082 -0.000793 0.000000 > 321 Si c 0.003004 0.000485 -0.000164 0.000000 > 322 Si c 0.000410 0.000667 -0.000673 0.000000 > 323 Si c 0.000984 0.000022 -0.000616 0.000000 > 324 Si c 0.000234 0.000004 0.000592 0.000000 > 325 Si c 0.000526 -0.000303 0.001204 0.000000 > 326 Si c 0.001420 0.000198 -0.000236 0.000000 > 327 Si c 0.002724 0.001109 0.000647 0.000000 > 328 Si c 0.000067 0.002379 0.001550 0.000000 > 329 Si c 0.001906 -0.001423 -0.001100 0.000000 > 330 Si c 0.001595 0.001295 0.000313 0.000000 > 331 Si c 0.000356 0.000383 -0.001282 0.000000 > 332 Si c 0.001664 -0.000302 -0.000204 0.000000 > 333 Si c 0.002072 0.000252 -0.000099 0.000000 > 334 Si c 0.001429 -0.000516 -0.000913 0.000000 > 335 Si c 0.003014 -0.000758 -0.000724 0.000000 > 336 Si c 0.002660 -0.001269 0.000554 0.000000 > 337 Si c 0.000566 -0.000744 -0.000240 0.000000 > 338 Si c 0.002213 -0.002065 0.001853 0.000000 > 339 Si c 0.000962 0.000918 -0.000953 0.000000 > 340 Si c 0.001514 0.000055 -0.001387 0.000000 > 341 Si c -0.001401 0.000070 0.000793 0.000000 > 342 Si c 0.001367 -0.002043 0.000490 0.000000 > 343 Si c 0.001999 0.000771 0.000635 0.000000 > 344 Si c 0.000968 0.000595 -0.000147 0.000000 > 345 Si c 0.001187 0.001194 -0.000551 0.000000 > 346 Si c 0.001528 -0.001938 -0.000013 0.000000 > 347 Si c -0.000248 0.000813 -0.002214 0.000000 > 348 Si c 0.002035 0.000866 -0.000887 0.000000 > 349 Si c -0.002701 0.000140 0.002090 0.000000 > 350 Si c 0.002316 0.000701 0.000963 0.000000 > 351 Si c -0.001095 -0.000255 0.000770 0.000000 > 352 Si c 0.001297 0.000339 0.002052 0.000000 > 353 Si c 0.001673 -0.002454 0.001464 0.000000 > 354 Si c 0.001696 0.001204 -0.000399 0.000000 > 355 Si c 0.002611 0.001171 0.000678 0.000000 > 356 Si c -0.000536 0.000891 0.000017 0.000000 > 357 Si c 0.000626 -0.000441 -0.000387 0.000000 > 358 Si c 0.003496 0.000605 0.002025 0.000000 > 359 Si c -0.002164 0.002311 0.000916 0.000000 > 360 Si c 0.001377 0.001362 0.000046 0.000000 > 361 Si c -0.000362 -0.000761 -0.001997 0.000000 > 362 Si c 0.000510 0.000212 0.000348 0.000000 > 363 Si c 0.000280 -0.000711 -0.000242 0.000000 > 364 Si c 0.001258 -0.000569 0.000956 0.000000 > 365 Si c -0.000590 -0.000476 0.000301 0.000000 > 366 Si c 0.001866 0.000292 -0.000798 0.000000 > 367 Si c 0.000872 0.000625 -0.000727 0.000000 > 368 Si c -0.000686 0.001092 -0.001291 0.000000 > 369 Si c 0.004596 -0.001871 0.003459 0.000000 > 370 Si c 0.001900 -0.000704 0.000308 0.000000 > 371 Si c 0.001715 0.001093 0.000870 0.000000 > 372 Si c 0.000408 0.001952 -0.000296 0.000000 > 373 Si c 0.002510 0.004436 -0.002003 0.000000 > 374 Si c 0.000652 0.002381 -0.001229 0.000000 > 375 Si c -0.002631 0.001757 0.000673 0.000000 > 376 Si c 0.000519 0.002468 0.000883 0.000000 > 377 Si c 0.000454 0.000628 -0.000655 0.000000 > 378 Si c 0.001024 -0.002609 0.000875 0.000000 > 379 Si c 0.001109 0.000037 -0.001728 0.000000 > 380 Si c 0.002244 -0.001666 -0.001922 0.000000 > 381 Si c -0.000232 0.000032 -0.003901 0.000000 > 382 Si c -0.000459 0.000121 -0.000780 0.000000 > 383 Si c 0.000868 -0.000810 -0.000212 0.000000 > 384 Si c 0.003517 0.000526 -0.000183 0.000000 > 385 Si c 0.000993 -0.000780 0.000697 0.000000 > 386 Si c 0.002313 0.001214 0.000988 0.000000 > 387 Si c -0.000593 0.000310 0.000292 0.000000 > 388 Si c 0.000627 0.001465 0.000714 0.000000 > 389 Si c 0.001662 0.000563 0.000809 0.000000 > 390 Si c -0.000962 0.000712 -0.001445 0.000000 > 391 Si c 0.001984 -0.000705 0.000356 0.000000 > 392 Si c 0.000587 0.000751 0.000621 0.000000 > 393 Si c 0.000843 0.000286 -0.000424 0.000000 > 394 Si c 0.001647 -0.003731 -0.000849 0.000000 > 395 Si c 0.001480 -0.001026 0.001749 0.000000 > 396 Si c 0.000644 -0.000059 -0.001434 0.000000 > 397 Si c 0.001867 -0.000992 -0.001554 0.000000 > 398 Si c 0.000432 -0.000478 -0.000711 0.000000 > 399 Si c 0.000177 0.005191 0.005028 0.000000 > 400 Si c 0.001119 0.001031 0.000342 0.000000 > 401 Si c 0.002387 0.000541 0.000845 0.000000 > 402 Si c 0.001862 0.001284 -0.000227 0.000000 > 403 Si c 0.002164 -0.000316 -0.001110 0.000000 > 404 Si c -0.000667 0.001903 0.000092 0.000000 > 405 Si c -0.000731 0.000447 0.000046 0.000000 > 406 Si c 0.001144 -0.000468 0.000581 0.000000 > 407 Si c 0.001086 0.001123 -0.001619 0.000000 > 408 Si c 0.001569 0.002003 -0.000863 0.000000 > 409 Si c 0.001250 -0.001456 -0.002579 0.000000 > 410 Si c 0.000566 0.001544 -0.002459 0.000000 > 411 Si c -0.000082 0.000258 0.000291 0.000000 > 412 Si c 0.000100 -0.001677 -0.000228 0.000000 > 413 Si c 0.004287 0.000856 -0.002753 0.000000 > 414 Si c 0.003234 -0.001006 -0.002403 0.000000 > 415 Si c 0.003309 0.002370 -0.002803 0.000000 > 416 Si c -0.000871 0.000048 -0.000732 0.000000 > 417 Si c -0.001123 -0.001490 0.000137 0.000000 > 418 Si c 0.001323 0.000307 -0.000372 0.000000 > 419 Si c -0.001474 -0.000829 0.000023 0.000000 > 420 Si c 0.000415 -0.000196 0.000234 0.000000 > 421 Si c 0.002269 -0.001568 -0.000887 0.000000 > 422 Si c 0.002503 0.000776 -0.001969 0.000000 > 423 Si c -0.000137 0.000879 0.000128 0.000000 > 424 Si c 0.003343 0.001922 0.000297 0.000000 > 425 Si c 0.002007 0.000972 -0.000910 0.000000 > 426 Si c 0.001347 0.001005 -0.000534 0.000000 > 427 Si c 0.000048 0.000945 0.000646 0.000000 > 428 Si c -0.000687 -0.001442 0.001602 0.000000 > 429 Si c 0.000080 0.000742 -0.000794 0.000000 > 430 Si c 0.000538 0.000602 0.000500 0.000000 > 431 Si c 0.000614 -0.000084 -0.000080 0.000000 > 432 Si c -0.002200 0.000139 0.001921 0.000000 > 433 Si c -0.000470 0.000478 -0.000335 0.000000 > 434 Si c -0.000401 0.001501 0.000504 0.000000 > 435 Si c 0.002162 -0.001449 0.000700 0.000000 > 436 Si c 0.000267 -0.000709 0.002885 0.000000 > 437 Si c -0.000497 0.000275 0.000822 0.000000 > 438 Si c 0.002060 -0.000488 -0.001720 0.000000 > 439 Si c 0.006216 0.000242 -0.002899 0.000000 > 440 Si c 0.002361 -0.004689 -0.005771 0.000000 > 441 Si c 0.000353 -0.001536 -0.000388 0.000000 > 442 Si c -0.000171 0.000320 -0.000991 0.000000 > 443 Si c -0.000290 -0.001722 -0.000593 0.000000 > 444 Si c 0.000061 -0.000439 0.000700 0.000000 > 445 Si c 0.000892 -0.001119 0.000565 0.000000 > 446 Si c 0.000721 0.001417 -0.001390 0.000000 > 447 Si c 0.001965 -0.001470 -0.001666 0.000000 > 448 Si c 0.001750 -0.001007 0.000241 0.000000 > 449 Si c 0.000287 -0.000153 -0.001050 0.000000 > 450 Si c 0.001388 -0.000481 -0.000151 0.000000 > 451 Si c 0.001156 -0.001259 0.001148 0.000000 > 452 Si c 0.001171 -0.000668 0.001454 0.000000 > 453 Si c 0.004805 0.001421 -0.001619 0.000000 > 454 Si c -0.001198 -0.000385 0.000275 0.000000 > 455 Si c 0.001927 0.000285 -0.000790 0.000000 > 456 Si c 0.000349 0.001674 -0.000204 0.000000 > 457 Si c 0.001818 0.002046 -0.000317 0.000000 > 458 Si c 0.000110 0.000515 0.000973 0.000000 > 459 Si c 0.000069 0.000690 -0.000991 0.000000 > 460 Si c 0.001564 0.000303 0.000657 0.000000 > 461 Si c 0.000474 0.000681 -0.003130 0.000000 > 462 Si c 0.001914 0.001678 -0.000860 0.000000 > 463 Si c 0.002405 -0.000099 -0.000302 0.000000 > 464 Si c 0.000290 0.001498 -0.001397 0.000000 > 465 Si c 0.000835 -0.001812 0.000097 0.000000 > 466 Si c 0.000814 -0.000805 -0.000503 0.000000 > 467 Si c 0.002001 0.001868 0.000284 0.000000 > 468 Si c 0.001457 0.000563 -0.001372 0.000000 > 469 Si c 0.001286 -0.000968 0.001196 0.000000 > 470 Si c 0.001376 -0.000211 -0.000911 0.000000 > 471 Si c 0.000576 -0.000046 -0.000761 0.000000 > 472 Si c 0.000114 -0.000519 -0.000682 0.000000 > 473 Si c 0.001627 0.000512 -0.000423 0.000000 > 474 Si c -0.002454 0.008857 0.007325 0.000000 > 475 Si c 0.001370 0.001308 -0.000943 0.000000 > 476 Si c 0.001230 -0.001449 -0.001387 0.000000 > 477 Si c 0.000085 0.000810 -0.000412 0.000000 > 478 Si c 0.000165 0.001369 -0.001256 0.000000 > 479 Si c 0.001764 -0.001160 -0.000231 0.000000 > 480 Si c -0.000235 -0.000252 -0.001258 0.000000 > 481 Si c 0.001241 0.000571 0.000614 0.000000 > 482 Si c 0.001468 -0.001467 0.000480 0.000000 > 483 Si c 0.002522 0.002435 0.001232 0.000000 > 484 Si c -0.000857 -0.000461 -0.000062 0.000000 > 485 Si c 0.001197 -0.000077 0.000898 0.000000 > 486 Si c 0.001397 0.001541 -0.003335 0.000000 > 487 Si c 0.000960 0.001598 -0.000686 0.000000 > 488 Si c 0.002018 0.000966 0.000325 0.000000 > 489 Si c 0.002070 0.001539 0.001162 0.000000 > 490 Si c 0.001018 0.002647 -0.001456 0.000000 > 491 Si c 0.001393 -0.002082 -0.002446 0.000000 > 492 Si c 0.000078 0.000307 -0.000432 0.000000 > 493 Si c 0.001690 0.001453 -0.003258 0.000000 > 494 Si c 0.003369 0.000730 -0.001636 0.000000 > 495 Si c -0.000503 -0.000314 -0.000524 0.000000 > 496 Si c 0.001169 0.001719 -0.000656 0.000000 > 497 Si c 0.001629 0.001766 -0.001698 0.000000 > 498 Si c -0.000081 0.000101 0.000687 0.000000 > 499 Si c 0.001710 0.000351 0.000932 0.000000 > 500 Si c 0.001314 0.002828 0.000783 0.000000 > 501 Si c 0.000259 0.000051 -0.001400 0.000000 > 502 Si c 0.001273 0.001240 -0.000758 0.000000 > 503 Si c -0.000255 0.001087 -0.000014 0.000000 > 504 Si c -0.001682 -0.000329 -0.000200 0.000000 > 505 Si c 0.001859 -0.000981 0.000163 0.000000 > 506 Si c -0.000267 -0.003164 -0.000965 0.000000 > 507 Si c -0.000928 -0.001395 -0.000423 0.000000 > 508 Si c 0.000134 0.001510 -0.001452 0.000000 > 509 Si c 0.001229 -0.000508 0.001005 0.000000 > 510 Si c 0.000972 -0.000129 0.000863 0.000000 > 511 Si c 0.001171 -0.000153 -0.001479 0.000000 > 512 Si c 0.002671 0.000570 0.000808 0.000000 > 513 Si c 0.002281 0.001559 -0.001906 0.000000 > 514 Si c 0.002499 -0.001047 0.001080 0.000000 > 515 Si c -0.000529 -0.000247 -0.001088 0.000000 > 516 Si c 0.001335 -0.002080 0.000558 0.000000 > 517 Si c 0.000392 0.000366 -0.001770 0.000000 > 518 Si c 0.000482 0.000704 -0.001436 0.000000 > 519 Si c -0.000139 -0.002362 -0.001265 0.000000 > 520 Si c 0.002669 0.000543 -0.000667 0.000000 > 521 Si c 0.000091 0.000460 -0.002334 0.000000 > 522 Si c -0.000126 -0.000653 -0.002479 0.000000 > 523 Si c 0.003012 0.000067 0.001205 0.000000 > 524 Si c 0.003037 0.000558 -0.000040 0.000000 > 525 Si c 0.004607 0.000494 -0.000451 0.000000 > 526 Si c 0.000213 0.000974 -0.001168 0.000000 > 527 Si c 0.001004 -0.001976 -0.001781 0.000000 > 528 Si c 0.001115 0.000825 0.001701 0.000000 > 529 Si c -0.001012 0.002240 -0.001408 0.000000 > 530 Si c 0.000152 -0.001650 0.000262 0.000000 > 531 Si c 0.001407 -0.000249 -0.001045 0.000000 > 532 Si c 0.001867 -0.000576 -0.002551 0.000000 > 533 Si c 0.000984 0.002347 -0.000919 0.000000 > 534 Si c 0.002644 0.000697 -0.001268 0.000000 > 535 Si c -0.000189 0.001104 -0.000501 0.000000 > 536 Si c 0.001959 -0.003053 -0.002751 0.000000 > 537 Si c 0.001820 0.000590 -0.000289 0.000000 > 538 Si c 0.000247 -0.000552 -0.000731 0.000000 > 539 Si c 0.001767 0.000884 -0.001987 0.000000 > 540 Si c 0.001728 0.001609 0.000216 0.000000 > 541 Si c 0.002806 -0.000603 0.001068 0.000000 > 542 Si c 0.001143 0.001295 0.000557 0.000000 > 543 Si c 0.001066 -0.002520 0.001838 0.000000 > 544 Si c -0.000212 0.000480 -0.001709 0.000000 > 545 Si c 0.001266 0.001889 -0.000406 0.000000 > 546 Si c 0.002080 0.001213 -0.001318 0.000000 > 547 Si c 0.001204 0.000291 -0.000825 0.000000 > 548 Si c 0.002773 -0.001216 0.000542 0.000000 > 549 Si c 0.000506 -0.000185 0.000583 0.000000 > 550 Si c 0.001330 0.001303 -0.000843 0.000000 > 551 Si c 0.002368 0.000994 -0.000998 0.000000 > 552 Si c 0.001573 -0.001709 -0.003726 0.000000 > 553 Si c -0.000367 -0.000552 0.002276 0.000000 > 554 Si c -0.001618 -0.000041 -0.003385 0.000000 > 555 Si c 0.000834 0.001012 -0.000375 0.000000 > 556 Si c -0.000711 0.001214 0.000858 0.000000 > 557 Si c 0.000681 0.000748 -0.002165 0.000000 > 558 Si c 0.000405 -0.001883 0.000080 0.000000 > 559 Si c 0.000480 -0.000505 0.000098 0.000000 > 560 Si c 0.001498 0.000514 -0.001331 0.000000 > 561 Si c 0.001008 0.000737 -0.001710 0.000000 > 562 Si c 0.000038 0.001111 -0.001092 0.000000 > 563 Si c 0.001754 0.000678 0.002344 0.000000 > 564 Si c 0.001231 -0.000775 0.000748 0.000000 > 565 Si c 0.001727 -0.000118 0.001729 0.000000 > 566 Si c 0.001797 -0.000143 0.000338 0.000000 > 567 Si c 0.001738 0.000278 0.000417 0.000000 > 568 Si c 0.000887 0.001537 -0.000933 0.000000 > 569 Si c 0.002169 -0.000629 -0.000612 0.000000 > 570 Si c 0.000453 0.003720 -0.000240 0.000000 > 571 Si c 0.001379 -0.001202 -0.000246 0.000000 > 572 Si c -0.000426 0.001245 -0.000545 0.000000 > 573 Si c 0.002474 0.001297 -0.001435 0.000000 > 574 Si c 0.000302 -0.001969 0.000550 0.000000 > 575 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 -0.001796 0.000000 > 597 Si c 0.002522 0.000450 -0.000300 0.000000 > 598 Si c 0.000260 0.002302 -0.003248 0.000000 > 599 Si c 0.000945 -0.001003 -0.000647 0.000000 > 600 Si c 0.000671 0.000035 0.000533 0.000000 > 601 Si c 0.000582 -0.001557 -0.002363 0.000000 > 602 Si c 0.000927 -0.000839 -0.001831 0.000000 > 603 Si c 0.001331 0.000431 0.000455 0.000000 > 604 Si c 0.003146 -0.000263 -0.000290 0.000000 > 605 Si c 0.000252 -0.000204 0.000671 0.000000 > 606 Si c 0.000367 0.001015 0.000353 0.000000 > 607 Si c 0.004061 0.001950 -0.001101 0.000000 > 608 Si c 0.000168 -0.001458 -0.000508 0.000000 > 609 Si c 0.000789 0.002115 -0.000983 0.000000 > 610 Si c 0.001421 0.001194 -0.001053 0.000000 > 611 Si c 0.002805 0.001282 -0.000507 0.000000 > 612 Si c 0.003893 0.000975 0.000399 0.000000 > 613 Si c 0.000396 -0.001060 0.001821 0.000000 > 614 Si c 0.002522 -0.000459 -0.000043 0.000000 > 615 Si c -0.001937 -0.000200 -0.000028 0.000000 > 616 Si c 0.000585 0.000262 -0.000575 0.000000 > 617 Si c 0.000262 0.000642 0.001232 0.000000 > 618 Si c 0.000340 -0.000033 -0.000646 0.000000 > 619 Si c 0.000450 -0.000800 0.000635 0.000000 > 620 Si c -0.000487 0.000862 -0.000691 0.000000 > 621 Si c -0.000526 0.000887 -0.003336 0.000000 > 622 Si c 0.002233 0.001106 -0.002549 0.000000 > 623 Si c 0.002160 0.000757 0.000490 0.000000 > 624 Si c 0.002167 0.000048 -0.000642 0.000000 > 625 Si c 0.001092 0.002019 -0.000962 0.000000 > 626 Si c 0.000780 0.000670 -0.000920 0.000000 > 627 Si c 0.002204 0.001641 -0.000538 0.000000 > 628 Si c 0.001196 0.003386 -0.002448 0.000000 > 629 Si c -0.000146 0.000445 -0.000446 0.000000 > 630 Si c -0.000260 -0.001348 0.000387 0.000000 > 631 Si c 0.001534 0.001429 -0.001013 0.000000 > 632 Si c -0.001323 0.003415 0.001901 0.000000 > 633 Si c 0.002074 -0.000428 -0.000065 0.000000 > 634 Si c 0.000038 0.000889 0.002549 0.000000 > 635 Si c 0.002145 0.000590 0.001598 0.000000 > 636 Si c 0.001710 0.001169 -0.000578 0.000000 > 637 Si c 0.002431 0.001001 -0.001845 0.000000 > 638 Si c -0.000366 0.001108 0.000453 0.000000 > 639 Si c -0.000161 -0.000246 0.001024 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 = 384.2638 seconds > > > Peak dynamic memory used = 147.83 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of real space energy and derivatives 0.4275 > Calculation of three-body energy and derivatives 1.7036 > Calculation of phonons 371.2891 > Calculation of scattering 0.0000 > -------------------------------------------------------------------------------- > Total CPU time 384.2639 > -------------------------------------------------------------------------------- > 1128,1130c5697 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example51.res 1133c5700 < Program terminated by processor 0 in methodok --- > Job Finished at 18:22.37 11th September 2013 example52.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.1 * Last modified = 10th September 2013 * 15d14 < * conjugate - use conjugate gradients minimiser * 30c29 < Job Started at 16:42.39 21st December 2016 --- > Job Started at 15:05.54 11th September 2013 32c31 < Number of CPUs = 16 --- > Number of CPUs = 1 34c33 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 1126a1126,5695 > ******************************************************************************** > * 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 0.0259313937 0.0016787781 > 32 62.1944 0.0421650327 0.0027294643 > 33 62.5803 0.0366752219 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 0.0206571347 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 0.0066551919 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 0.0207675504 0.0013400032 > 56 75.1134 0.0318826407 0.0020568626 > 57 75.2504 0.0313994865 0.0020256129 > 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 0.0131957944 0.0008500337 > 69 80.4199 0.0115387321 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 0.0069002787 0.0004438554 > 80 84.9064 0.0150682377 0.0009691973 > 81 85.6007 0.0118845908 0.0007642504 > 82 85.8680 0.0125540400 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 0.0151468270 0.0009735637 > 87 87.4304 0.0186862065 0.0012009081 > 88 87.7281 0.0130002611 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 0.0184454173 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 0.0013445166 > 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 0.0116223200 0.0007440441 > 129 98.5991 0.0137891174 0.0008826759 > 130 98.6798 0.0120079701 0.0007686369 > 131 99.1488 0.0133242076 0.0008527389 > 132 99.3303 0.0154130588 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 0.0007884650 > 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 0.0136344716 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 0.0098322491 0.0006264098 > 185 110.6817 0.0084838865 0.0005404599 > 186 110.7619 0.0083686556 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 0.0071479712 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 0.0075339855 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 0.0069463028 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 0.0082600143 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 0.0005884147 > 266 125.6758 0.0068243689 0.0004318140 > 267 125.9081 0.0070583805 0.0004465715 > 268 125.9800 0.0087312451 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 0.0072798477 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 0.0007462668 > 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 0.0112155639 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 0.0008946061 > 313 132.6295 0.0081623333 0.0005147103 > 314 132.6558 0.0097274061 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 0.0083422352 0.0005255932 > 326 134.4317 0.0100682674 0.0006343155 > 327 134.6111 0.0074505152 0.0004693502 > 328 134.9044 0.0107236216 0.0006754401 > 329 135.0779 0.0100374634 0.0006321652 > 330 135.2059 0.0117332108 0.0007389157 > 331 135.2228 0.0096411211 0.0006071581 > 332 135.3213 0.0062228945 0.0003918724 > 333 135.4812 0.0114770136 0.0007226788 > 334 135.6577 0.0085176809 0.0005362882 > 335 135.7214 0.0114188908 0.0007189298 > 336 136.0355 0.0082875393 0.0005216961 > 337 136.1481 0.0106638512 0.0006712445 > 338 136.2950 0.0079199396 0.0004984889 > 339 136.3855 0.0089579829 0.0005637979 > 340 136.4568 0.0083548587 0.0005258189 > 341 136.6784 0.0081973446 0.0005158463 > 342 136.7561 0.0090737674 0.0005709751 > 343 136.9635 0.0084737158 0.0005331587 > 344 136.9985 0.0112975737 0.0007108204 > 345 137.1440 0.0068042620 0.0004280778 > 346 137.3849 0.0075019621 0.0004719130 > 347 137.4959 0.0065949858 0.0004148353 > 348 137.5684 0.0079225443 0.0004983220 > 349 137.7791 0.0089723655 0.0005642926 > 350 137.9256 0.0092252958 0.0005801554 > 351 138.0564 0.0098152198 0.0006172118 > 352 138.0637 0.0080533190 0.0005064160 > 353 138.3002 0.0079536350 0.0005000854 > 354 138.3998 0.0087441519 0.0005497604 > 355 138.4711 0.0106387624 0.0006688528 > 356 138.5589 0.0082426481 0.0005181865 > 357 138.8167 0.0072901552 0.0004582442 > 358 138.8456 0.0075831279 0.0004766526 > 359 138.9754 0.0062112868 0.0003903960 > 360 139.1493 0.0082808414 0.0005204252 > 361 139.2618 0.0087339892 0.0005488714 > 362 139.3560 0.0079782733 0.0005013548 > 363 139.3907 0.0068422114 0.0004299567 > 364 139.7247 0.0062159712 0.0003905353 > 365 139.7781 0.0069217565 0.0004348658 > 366 139.9150 0.0070449219 0.0004425715 > 367 140.1321 0.0067945411 0.0004267929 > 368 140.2645 0.0064480302 0.0004049985 > 369 140.2783 0.0081008362 0.0005088069 > 370 140.3987 0.0065316511 0.0004102213 > 371 140.5466 0.0068655003 0.0004311547 > 372 140.7321 0.0075724408 0.0004755035 > 373 141.0461 0.0068070856 0.0004273719 > 374 141.0772 0.0067949637 0.0004266037 > 375 141.1328 0.0047838968 0.0003003352 > 376 141.3302 0.0052967278 0.0003324957 > 377 141.3810 0.0063040833 0.0003957205 > 378 141.5275 0.0064100277 0.0004023391 > 379 141.6484 0.0058155143 0.0003649994 > 380 141.6873 0.0072986472 0.0004580758 > 381 141.7890 0.0067081413 0.0004209915 > 382 141.9582 0.0066553279 0.0004176389 > 383 142.1673 0.0062220388 0.0003904048 > 384 142.3858 0.0071042342 0.0004457058 > 385 142.5726 0.0047267987 0.0002965201 > 386 142.6988 0.0063714612 0.0003996652 > 387 142.8300 0.0049942635 0.0003132549 > 388 142.8714 0.0053956825 0.0003384254 > 389 142.9589 0.0068728353 0.0004310542 > 390 143.2437 0.0075170745 0.0004713869 > 391 143.3456 0.0064219461 0.0004026903 > 392 143.4127 0.0070718071 0.0004434238 > 393 143.4575 0.0064247360 0.0004028406 > 394 143.5986 0.0061179806 0.0003835771 > 395 143.7322 0.0062721179 0.0003932123 > 396 143.8883 0.0063344822 0.0003970881 > 397 143.9809 0.0063996638 0.0004011538 > 398 144.0969 0.0057801555 0.0003622978 > 399 144.3506 0.0051312628 0.0003215807 > 400 144.4234 0.0066788026 0.0004185496 > 401 144.5625 0.0058870498 0.0003689036 > 402 144.6148 0.0068687188 0.0004304061 > 403 144.6879 0.0063370719 0.0003970762 > 404 144.9490 0.0059250772 0.0003712075 > 405 145.3311 0.0055136123 0.0003453563 > 406 145.4082 0.0056432599 0.0003534620 > 407 145.4754 0.0054506087 0.0003413827 > 408 145.5956 0.0065343643 0.0004092333 > 409 145.6358 0.0066491259 0.0004164113 > 410 145.7388 0.0059123753 0.0003702501 > 411 145.8951 0.0071242360 0.0004461016 > 412 145.9719 0.0048963106 0.0003065815 > 413 146.1084 0.0060788741 0.0003805986 > 414 146.1478 0.0057396734 0.0003593534 > 415 146.4083 0.0075490330 0.0004725666 > 416 146.5397 0.0053654043 0.0003358476 > 417 146.6697 0.0058030556 0.0003632161 > 418 146.7840 0.0071259711 0.0004459896 > 419 146.8288 0.0065198276 0.0004080430 > 420 147.0451 0.0054335335 0.0003400163 > 421 147.1251 0.0057912737 0.0003623865 > 422 147.2940 0.0070459157 0.0004408535 > 423 147.3443 0.0062686778 0.0003922117 > 424 147.5193 0.0052907019 0.0003309904 > 425 147.5701 0.0065298574 0.0004085012 > 426 147.7278 0.0051846893 0.0003243202 > 427 147.8700 0.0065602096 0.0004103309 > 428 148.0432 0.0059718755 0.0003734951 > 429 148.0872 0.0052424432 0.0003278666 > 430 148.2410 0.0063394945 0.0003964427 > 431 148.3383 0.0068605905 0.0004290061 > 432 148.4743 0.0050173373 0.0003137198 > 433 148.6493 0.0040208006 0.0002513844 > 434 148.7164 0.0064060362 0.0004004965 > 435 148.8585 0.0054885687 0.0003431101 > 436 148.9872 0.0051684318 0.0003230736 > 437 149.1300 0.0053456233 0.0003341227 > 438 149.3431 0.0069150362 0.0004321650 > 439 149.4284 0.0049319787 0.0003082161 > 440 149.5919 0.0058265169 0.0003640849 > 441 149.7080 0.0058946084 0.0003683155 > 442 149.7284 0.0053490284 0.0003342219 > 443 149.8422 0.0063792177 0.0003985651 > 444 149.9304 0.0059227013 0.0003700240 > 445 150.1862 0.0071224580 0.0004449145 > 446 150.4548 0.0045621956 0.0002849403 > 447 150.5895 0.0057991109 0.0003621662 > 448 150.6764 0.0063362097 0.0003956895 > 449 150.7318 0.0057216339 0.0003572985 > 450 150.9089 0.0059353179 0.0003706048 > 451 151.0090 0.0045945633 0.0002868708 > 452 151.2302 0.0049302630 0.0003077918 > 453 151.2712 0.0066172724 0.0004131005 > 454 151.3862 0.0048966035 0.0003056631 > 455 151.5925 0.0061726178 0.0003852706 > 456 151.7353 0.0040424835 0.0002522952 > 457 151.8721 0.0069068200 0.0004310271 > 458 152.0087 0.0069868552 0.0004359874 > 459 152.1878 0.0059601855 0.0003718836 > 460 152.3169 0.0057983085 0.0003617563 > 461 152.4794 0.0056261947 0.0003509851 > 462 152.5476 0.0057573043 0.0003591500 > 463 152.5847 0.0061175154 0.0003816124 > 464 152.7850 0.0059532904 0.0003713248 > 465 152.9717 0.0057500429 0.0003586088 > 466 153.1014 0.0049540210 0.0003089406 > 467 153.2282 0.0071448147 0.0004455290 > 468 153.2332 0.0079799508 0.0004976041 > 469 153.3643 0.0064873093 0.0004044969 > 470 153.5583 0.0054545995 0.0003400669 > 471 153.6255 0.0070255438 0.0004379902 > 472 153.8137 0.0064736076 0.0004035367 > 473 153.9735 0.0052838354 0.0003293407 > 474 154.0359 0.0066545386 0.0004147613 > 475 154.2128 0.0055553092 0.0003462131 > 476 154.2754 0.0082245082 0.0005125418 > 477 154.4038 0.0048394267 0.0003015648 > 478 154.5656 0.0044143496 0.0002750503 > 479 154.5798 0.0064952225 0.0004047025 > 480 154.6731 0.0056940438 0.0003547634 > 481 154.8467 0.0077602496 0.0004834476 > 482 155.0139 0.0054260499 0.0003379985 > 483 155.1472 0.0069647622 0.0004338136 > 484 155.1902 0.0054082827 0.0003368567 > 485 155.3676 0.0070158105 0.0004369364 > 486 155.3965 0.0066936023 0.0004168626 > 487 155.4760 0.0073849274 0.0004598952 > 488 155.5669 0.0060469264 0.0003765511 > 489 155.7233 0.0055580941 0.0003460788 > 490 155.7858 0.0079875429 0.0004973319 > 491 156.0153 0.0052974615 0.0003297933 > 492 156.1724 0.0072540496 0.0004515586 > 493 156.2821 0.0065277986 0.0004063236 > 494 156.3488 0.0051587838 0.0003210964 > 495 156.5405 0.0045030143 0.0002802477 > 496 156.7355 0.0066185819 0.0004118634 > 497 156.7788 0.0060091586 0.0003739304 > 498 156.8479 0.0052119917 0.0003243119 > 499 156.9871 0.0054739079 0.0003405812 > 500 157.1750 0.0064994871 0.0004043464 > 501 157.2621 0.0056464489 0.0003512589 > 502 157.3807 0.0062059047 0.0003860346 > 503 157.5336 0.0072569573 0.0004513734 > 504 157.6738 0.0040672279 0.0002529551 > 505 157.7207 0.0054048249 0.0003361355 > 506 157.8772 0.0073822850 0.0004590742 > 507 158.1145 0.0052667865 0.0003274734 > 508 158.2567 0.0054762538 0.0003404683 > 509 158.2782 0.0071911913 0.0004470832 > 510 158.3728 0.0070952076 0.0004410908 > 511 158.4301 0.0048502106 0.0003015147 > 512 158.5785 0.0072298314 0.0004494043 > 513 158.7850 0.0051593117 0.0003206615 > 514 158.7930 0.0052618798 0.0003270347 > 515 158.9404 0.0047840975 0.0002973133 > 516 159.0616 0.0097653922 0.0006068373 > 517 159.1743 0.0057370857 0.0003564875 > 518 159.2480 0.0054839033 0.0003407402 > 519 159.4674 0.0062912431 0.0003908521 > 520 159.5030 0.0060706729 0.0003771407 > 521 159.6676 0.0060030291 0.0003729012 > 522 159.7407 0.0058013431 0.0003603567 > 523 159.8739 0.0062546795 0.0003884848 > 524 159.9909 0.0073636755 0.0004573332 > 525 160.1573 0.0051283073 0.0003184698 > 526 160.3081 0.0064905294 0.0004030273 > 527 160.3855 0.0062967313 0.0003909751 > 528 160.4511 0.0080360468 0.0004989523 > 529 160.6192 0.0061022057 0.0003788427 > 530 160.6300 0.0058530102 0.0003633695 > 531 160.7859 0.0059799386 0.0003712142 > 532 161.0736 0.0059926083 0.0003719353 > 533 161.1103 0.0050707006 0.0003147095 > 534 161.2500 0.0057013421 0.0003538195 > 535 161.3169 0.0050724408 0.0003147777 > 536 161.3593 0.0067740889 0.0004203650 > 537 161.5205 0.0053061498 0.0003292397 > 538 161.6484 0.0046709205 0.0002898018 > 539 161.7536 0.0057657119 0.0003577038 > 540 161.9997 0.0057003356 0.0003535944 > 541 162.0098 0.0046627264 0.0002892292 > 542 162.1326 0.0060224719 0.0003735461 > 543 162.1990 0.0065745525 0.0004077725 > 544 162.3894 0.0053083109 0.0003291980 > 545 162.5109 0.0067846229 0.0004207208 > 546 162.5589 0.0058122808 0.0003604143 > 547 162.7871 0.0063003172 0.0003906219 > 548 162.8412 0.0061026640 0.0003783547 > 549 162.9363 0.0064608125 0.0004005358 > 550 163.0614 0.0050592389 0.0003136214 > 551 163.3506 0.0077742404 0.0004818376 > 552 163.4636 0.0074929296 0.0004643698 > 553 163.5261 0.0060235772 0.0003732931 > 554 163.7380 0.0055029726 0.0003409853 > 555 163.8033 0.0064404319 0.0003990577 > 556 163.8974 0.0066367370 0.0004111970 > 557 163.9569 0.0066450861 0.0004116990 > 558 164.1459 0.0067146866 0.0004159622 > 559 164.3608 0.0066070819 0.0004092415 > 560 164.4812 0.0053600925 0.0003319783 > 561 164.6020 0.0063269074 0.0003918285 > 562 164.7893 0.0066651123 0.0004127254 > 563 164.8092 0.0065017202 0.0004026026 > 564 164.9331 0.0053613238 0.0003319607 > 565 165.0839 0.0045732990 0.0002831413 > 566 165.1434 0.0049084230 0.0003038782 > 567 165.2879 0.0060660027 0.0003755094 > 568 165.4085 0.0053545273 0.0003314412 > 569 165.4808 0.0054879865 0.0003396868 > 570 165.5710 0.0053657949 0.0003321047 > 571 165.6287 0.0055974555 0.0003464303 > 572 165.9169 0.0062654867 0.0003877050 > 573 166.0337 0.0061805556 0.0003824213 > 574 166.2777 0.0053294562 0.0003297089 > 575 166.3072 0.0060091578 0.0003717520 > 576 166.4902 0.0066328089 0.0004102863 > 577 166.5396 0.0072060986 0.0004457345 > 578 166.6756 0.0051395725 0.0003178818 > 579 166.8802 0.0058933442 0.0003644553 > 580 166.8864 0.0049342809 0.0003051438 > 581 166.9965 0.0067359599 0.0004165335 > 582 167.0759 0.0062670360 0.0003875171 > 583 167.3050 0.0068642545 0.0004243839 > 584 167.3344 0.0047988538 0.0002966846 > 585 167.5399 0.0059649741 0.0003687307 > 586 167.7413 0.0060542560 0.0003742018 > 587 167.7991 0.0049330045 0.0003048882 > 588 167.9486 0.0073874282 0.0004565424 > 589 168.0217 0.0066189499 0.0004090314 > 590 168.1036 0.0057593577 0.0003558926 > 591 168.1775 0.0056560645 0.0003494933 > 592 168.4000 0.0053318364 0.0003294121 > 593 168.4845 0.0052629027 0.0003251357 > 594 168.6468 0.0066123701 0.0004084618 > 595 168.7430 0.0068263724 0.0004216553 > 596 168.8293 0.0059229021 0.0003658290 > 597 168.9521 0.0063356898 0.0003912941 > 598 169.0066 0.0051752691 0.0003196150 > 599 169.2025 0.0056772809 0.0003505743 > 600 169.2445 0.0062918955 0.0003885165 > 601 169.4287 0.0053775173 0.0003320155 > 602 169.5975 0.0051064691 0.0003152465 > 603 169.7118 0.0054760804 0.0003380394 > 604 169.8560 0.0046659019 0.0002880002 > 605 170.0157 0.0064216912 0.0003963346 > 606 170.0540 0.0057969327 0.0003577668 > 607 170.1935 0.0053759978 0.0003317583 > 608 170.3312 0.0049842530 0.0003075560 > 609 170.3740 0.0052622958 0.0003247038 > 610 170.4917 0.0059213034 0.0003653393 > 611 170.6536 0.0051445903 0.0003173836 > 612 170.7180 0.0057898668 0.0003571775 > 613 170.8469 0.0050265611 0.0003100632 > 614 171.0972 0.0051667076 0.0003186564 > 615 171.1830 0.0063871012 0.0003939022 > 616 171.2411 0.0052885262 0.0003261392 > 617 171.2791 0.0057464409 0.0003543696 > 618 171.4219 0.0058494280 0.0003606871 > 619 171.5763 0.0046737572 0.0002881641 > 620 171.6371 0.0057132764 0.0003522425 > 621 171.8756 0.0052301886 0.0003224084 > 622 171.9349 0.0056164593 0.0003462062 > 623 171.9730 0.0054873168 0.0003382373 > 624 172.1248 0.0050820155 0.0003132236 > 625 172.3546 0.0046218092 0.0002848166 > 626 172.4328 0.0048120509 0.0002965250 > 627 172.6200 0.0052517838 0.0003235823 > 628 172.7748 0.0057280715 0.0003528925 > 629 172.8622 0.0054395186 0.0003350962 > 630 172.9758 0.0045544951 0.0002805543 > 631 173.1507 0.0042044790 0.0002589638 > 632 173.2429 0.0061982162 0.0003817397 > 633 173.3308 0.0054365034 0.0003348076 > 634 173.4222 0.0060571503 0.0003730077 > 635 173.5036 0.0050905277 0.0003134650 > 636 173.7226 0.0057688577 0.0003551841 > 637 173.7278 0.0056567340 0.0003482795 > 638 173.9109 0.0059734283 0.0003677337 > 639 174.0083 0.0045193935 0.0002782032 > 640 174.1102 0.0056644166 0.0003486646 > 641 174.2687 0.0060343174 0.0003713945 > 642 174.4072 0.0058830352 0.0003620504 > 643 174.5299 0.0063545988 0.0003910393 > 644 174.6137 0.0058744914 0.0003614752 > 645 174.7567 0.0043026291 0.0002647287 > 646 174.9140 0.0057433725 0.0003533368 > 647 175.0741 0.0057066928 0.0003510429 > 648 175.1159 0.0046716937 0.0002873678 > 649 175.2438 0.0055104118 0.0003389307 > 650 175.3186 0.0047076657 0.0002895415 > 651 175.4115 0.0046595285 0.0002865632 > 652 175.4896 0.0041041913 0.0002523966 > 653 175.7448 0.0045029814 0.0002768741 > 654 175.8318 0.0050191939 0.0003085965 > 655 175.8717 0.0042165366 0.0002592396 > 656 176.0934 0.0062950657 0.0003869738 > 657 176.2511 0.0056633937 0.0003481066 > 658 176.2986 0.0053952671 0.0003316154 > 659 176.4618 0.0058783126 0.0003612660 > 660 176.5793 0.0053697317 0.0003299840 > 661 176.7781 0.0049295275 0.0003028920 > 662 176.8355 0.0063000256 0.0003870866 > 663 176.9656 0.0037214512 0.0002286337 > 664 177.1036 0.0049111977 0.0003016999 > 665 177.3095 0.0050636812 0.0003110241 > 666 177.3349 0.0061699951 0.0003789702 > 667 177.5155 0.0059096354 0.0003629345 > 668 177.5889 0.0061642110 0.0003785503 > 669 177.6621 0.0062894117 0.0003862200 > 670 177.8338 0.0059643205 0.0003662145 > 671 177.9379 0.0057766932 0.0003546691 > 672 178.2059 0.0041274258 0.0002533640 > 673 178.2234 0.0050447361 0.0003096698 > 674 178.4574 0.0043669703 0.0002680230 > 675 178.5437 0.0055273117 0.0003392192 > 676 178.5856 0.0045202140 0.0002774043 > 677 178.7428 0.0064864811 0.0003980312 > 678 178.9261 0.0056061092 0.0003439661 > 679 178.9966 0.0059559392 0.0003654126 > 680 179.0633 0.0048808070 0.0002994369 > 681 179.1591 0.0043087600 0.0002643247 > 682 179.2995 0.0049021995 0.0003007011 > 683 179.3859 0.0048143844 0.0002952972 > 684 179.5838 0.0040583317 0.0002488901 > 685 179.5898 0.0044934949 0.0002755768 > 686 179.6935 0.0042313962 0.0002594845 > 687 179.9283 0.0044323498 0.0002717643 > 688 180.1283 0.0048092588 0.0002948338 > 689 180.2049 0.0038279999 0.0002346650 > 690 180.2829 0.0048650871 0.0002982249 > 691 180.5589 0.0056875024 0.0003485724 > 692 180.7656 0.0055568184 0.0003405149 > 693 180.7948 0.0050225223 0.0003077678 > 694 180.8606 0.0048470574 0.0002970024 > 695 180.9060 0.0047013262 0.0002880637 > 696 181.0628 0.0057760531 0.0003538773 > 697 181.2792 0.0042913931 0.0002628787 > 698 181.3043 0.0047785825 0.0002927175 > 699 181.5342 0.0052671214 0.0003225926 > 700 181.5949 0.0050580893 0.0003097772 > 701 181.8087 0.0049812619 0.0003050271 > 702 182.0160 0.0041212061 0.0002523256 > 703 182.0895 0.0051086116 0.0003127648 > 704 182.1443 0.0058715009 0.0003594577 > 705 182.2126 0.0057112157 0.0003496284 > 706 182.4423 0.0049893703 0.0003053902 > 707 182.5744 0.0055832349 0.0003417083 > 708 182.7200 0.0050504281 0.0003090681 > 709 182.7749 0.0037384073 0.0002287684 > 710 182.9920 0.0046226332 0.0002828353 > 711 183.1512 0.0039701594 0.0002428870 > 712 183.2746 0.0046501302 0.0002844620 > 713 183.3165 0.0049844390 0.0003049038 > 714 183.4355 0.0046479294 0.0002842956 > 715 183.5451 0.0058090691 0.0003552909 > 716 183.6088 0.0049788318 0.0003044990 > 717 183.7457 0.0045051854 0.0002755051 > 718 183.8238 0.0051383783 0.0003142096 > 719 184.0447 0.0046875460 0.0002865974 > 720 184.2944 0.0048989542 0.0002994708 > 721 184.3608 0.0060843654 0.0003719172 > 722 184.3987 0.0047244850 0.0002887845 > 723 184.5006 0.0052451405 0.0003205868 > 724 184.5943 0.0068480993 0.0004185335 > 725 184.6948 0.0040363848 0.0002466733 > 726 184.8885 0.0050845719 0.0003106885 > 727 184.9644 0.0051346057 0.0003137291 > 728 185.0888 0.0054853762 0.0003351323 > 729 185.4017 0.0047470042 0.0002899575 > 730 185.5268 0.0058614518 0.0003579989 > 731 185.6067 0.0072841581 0.0004448684 > 732 185.7647 0.0049606249 0.0003029286 > 733 185.9253 0.0056768158 0.0003466249 > 734 185.9621 0.0057813975 0.0003530015 > 735 186.0505 0.0049865035 0.0003044478 > 736 186.2985 0.0074342705 0.0004538153 > 737 186.3633 0.0070982440 0.0004332832 > 738 186.4997 0.0047300236 0.0002886971 > 739 186.5416 0.0055385917 0.0003380381 > 740 186.5880 0.0052534818 0.0003206264 > 741 186.6829 0.0049849560 0.0003042176 > 742 186.8742 0.0064009446 0.0003905785 > 743 186.9586 0.0078924331 0.0004815587 > 744 187.1374 0.0062065660 0.0003786473 > 745 187.2228 0.0075344582 0.0004596309 > 746 187.3912 0.0054988926 0.0003354135 > 747 187.6811 0.0072618419 0.0004428563 > 748 187.7765 0.0048314162 0.0002946192 > 749 187.8031 0.0049159955 0.0002997712 > 750 188.0533 0.0043887187 0.0002675709 > 751 188.1892 0.0045734260 0.0002788052 > 752 188.1998 0.0068882700 0.0004199195 > 753 188.3845 0.0061291346 0.0003735923 > 754 188.6231 0.0049639568 0.0003025191 > 755 188.7022 0.0050947929 0.0003104752 > 756 188.8559 0.0051872514 0.0003160749 > 757 188.9673 0.0063856748 0.0003890675 > 758 189.2044 0.0053978023 0.0003288224 > 759 189.2922 0.0059626973 0.0003632118 > 760 189.3955 0.0052052490 0.0003170491 > 761 189.4457 0.0062863870 0.0003828869 > 762 189.4790 0.0043018454 0.0002620076 > 763 189.5997 0.0045069508 0.0002744760 > 764 189.7697 0.0039772610 0.0002421880 > 765 189.9985 0.0044548794 0.0002712272 > 766 190.0630 0.0042605847 0.0002593858 > 767 190.1236 0.0058702780 0.0003573690 > 768 190.5089 0.0046967029 0.0002858451 > 769 190.6586 0.0057336795 0.0003489188 > 770 190.7936 0.0054851676 0.0003337632 > 771 190.8862 0.0053619435 0.0003262435 > 772 190.9591 0.0048309403 0.0002939195 > 773 191.0413 0.0040687936 0.0002475350 > 774 191.1603 0.0061133787 0.0003718903 > 775 191.3116 0.0049549084 0.0003013851 > 776 191.5180 0.0069666988 0.0004236901 > 777 191.5449 0.0067977265 0.0004134057 > 778 191.6951 0.0069389850 0.0004219505 > 779 191.8418 0.0055114117 0.0003351060 > 780 191.9454 0.0054382938 0.0003306354 > 781 192.0305 0.0063322185 0.0003849601 > 782 192.1404 0.0043883175 0.0002667616 > 783 192.3911 0.0058127787 0.0003532888 > 784 192.4426 0.0081889336 0.0004976880 > 785 192.6654 0.0071893741 0.0004368682 > 786 192.6890 0.0052770484 0.0003206587 > 787 192.8430 0.0049314888 0.0002996272 > 788 192.8894 0.0060171267 0.0003655760 > 789 192.9913 0.0064483806 0.0003917481 > 790 193.1218 0.0051485204 0.0003127500 > 791 193.2692 0.0060643543 0.0003683432 > 792 193.4164 0.0072024044 0.0004374203 > 793 193.5295 0.0042186468 0.0002561879 > 794 193.6281 0.0064316664 0.0003905509 > 795 193.7864 0.0045869195 0.0002784998 > 796 193.9411 0.0042025813 0.0002551354 > 797 194.1373 0.0037631389 0.0002284243 > 798 194.2572 0.0052211207 0.0003168966 > 799 194.3472 0.0067280320 0.0004083318 > 800 194.3893 0.0045958476 0.0002789185 > 801 194.8279 0.0046565994 0.0002825144 > 802 194.8976 0.0036935914 0.0002240775 > 803 195.0527 0.0040234179 0.0002440590 > 804 195.1496 0.0049486877 0.0003001641 > 805 195.3073 0.0051565703 0.0003127369 > 806 195.3406 0.0045681714 0.0002770447 > 807 195.4846 0.0045104353 0.0002735141 > 808 195.6622 0.0066130753 0.0004009662 > 809 195.7984 0.0054643878 0.0003312853 > 810 195.8744 0.0054117647 0.0003280765 > 811 196.0860 0.0050982513 0.0003090220 > 812 196.1092 0.0050821383 0.0003080400 > 813 196.3386 0.0047226223 0.0002862003 > 814 196.4569 0.0053992718 0.0003271778 > 815 196.5933 0.0046335981 0.0002807521 > 816 196.6994 0.0051936227 0.0003146595 > 817 196.8281 0.0054787688 0.0003319036 > 818 196.9860 0.0059177915 0.0003584574 > 819 197.0378 0.0059909885 0.0003628772 > 820 197.2109 0.0045640571 0.0002764116 > 821 197.3269 0.0052239900 0.0003163516 > 822 197.4265 0.0061055485 0.0003697090 > 823 197.6495 0.0050400270 0.0003051378 > 824 197.8595 0.0042623171 0.0002580125 > 825 197.8718 0.0059715873 0.0003614771 > 826 197.9071 0.0058591362 0.0003546608 > 827 198.1931 0.0049993849 0.0003025542 > 828 198.2742 0.0056071821 0.0003393165 > 829 198.4146 0.0065162274 0.0003942855 > 830 198.4774 0.0065943170 0.0003989918 > 831 198.4981 0.0049666648 0.0003005054 > 832 198.6167 0.0062661851 0.0003790985 > 833 198.7862 0.0061001261 0.0003690051 > 834 198.9529 0.0061646980 0.0003728644 > 835 199.0707 0.0048279605 0.0002919876 > 836 199.2281 0.0056316618 0.0003405539 > 837 199.4230 0.0065602108 0.0003966463 > 838 199.6128 0.0046013275 0.0002781677 > 839 199.8198 0.0048717154 0.0002944677 > 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 0.0079011140 0.0004753386 > 885 205.9815 0.0063990626 0.0003849663 > 886 206.1836 0.0076460708 0.0004599138 > 887 206.2972 0.0071054816 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 0.0100054901 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 0.0076251985 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 0.0074556393 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 0.0097268945 0.0005812526 > 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 0.0065234004 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 0.0005781659 > 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 0.0087861136 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 0.0118255369 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 0.0221450205 0.0013045837 > 1046 231.6856 0.0140497225 0.0008275179 > 1047 232.0809 0.0169188057 0.0009961615 > 1048 232.3579 0.0172788169 0.0010171129 > 1049 232.4581 0.0189573829 0.0011158235 > 1050 232.8843 0.0177931520 0.0010469074 > 1051 233.0918 0.0179946254 0.0010585693 > 1052 233.2704 0.0133416683 0.0007847272 > 1053 233.5105 0.0095872116 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 0.0098542483 0.0005776289 > 1069 237.5988 0.0114202905 0.0006691510 > 1070 238.2341 0.0083749934 0.0004904391 > 1071 238.4395 0.0095333449 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 0.0030711980 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 0.0140184828 0.0008085142 > 1104 254.7742 0.0306648577 0.0017685068 > 1105 255.2581 0.0187037265 0.0010781853 > 1106 255.7221 0.0234357869 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 0.0156265346 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 0.0274422255 0.0015679470 > 1127 264.7668 0.0313427969 0.0017901511 > 1128 264.8068 0.0338263081 0.0019319210 > 1129 265.1006 0.0398315245 0.0022742356 > 1130 265.7438 0.0218395074 0.0012461620 > 1131 265.9192 0.0187673281 0.0010706772 > 1132 266.2555 0.0213678029 0.0012186272 > 1133 266.9265 0.0200316426 0.0011416620 > 1134 267.3667 0.0308868134 0.0017595576 > 1135 267.9753 0.0207355156 0.0011805412 > 1136 268.2252 0.0270331949 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 0.0174535831 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 0.0181170412 0.0010281317 > 1145 271.6299 0.0200693391 0.0011384183 > 1146 271.8221 0.0253033244 0.0014350326 > 1147 272.5985 0.0186961597 0.0010594839 > 1148 272.6419 0.0302670800 0.0017151153 > 1149 272.7666 0.0188590272 0.0010685306 > 1150 272.9196 0.0264544111 0.0014986430 > 1151 273.3619 0.0183326567 0.0010380778 > 1152 273.6697 0.0193616263 0.0010959987 > 1153 274.1956 0.0301911142 0.0017081032 > 1154 274.6062 0.0226697583 0.0012820338 > 1155 274.7905 0.0208220666 0.0011773199 > 1156 274.9136 0.0218861113 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 0.0265283018 0.0014959682 > 1162 277.5496 0.0279926947 0.0015782740 > 1163 277.6118 0.0220393749 0.0012425361 > 1164 278.0978 0.0169475229 0.0009549871 > 1165 278.3314 0.0172402180 0.0009712453 > 1166 278.5163 0.0254406450 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 0.0300138523 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 0.0009524213 > 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 0.0207046695 0.0011556574 > 1191 287.4047 0.0172774597 0.0009640924 > 1192 287.6434 0.0132041096 0.0007366092 > 1193 288.4671 0.0137395026 0.0007658011 > 1194 289.0373 0.0178747263 0.0009956774 > 1195 289.2767 0.0218156635 0.0012148872 > 1196 289.3522 0.0152838979 0.0008510722 > 1197 289.8809 0.0117714779 0.0006551129 > 1198 289.9656 0.0137266900 0.0007638559 > 1199 290.7531 0.0153104990 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 0.0138435714 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 0.0163386028 0.0009031166 > 1216 296.2852 0.0091567205 0.0005060559 > 1217 296.7116 0.0093527600 0.0005166478 > 1218 297.1430 0.0087888758 0.0004852681 > 1219 297.6397 0.0043266623 0.0002387610 > 1220 298.4479 0.0079827912 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 0.0171839338 0.0009456636 > 1226 300.3235 0.0132142542 0.0007270442 > 1227 300.5064 0.0123621812 0.0006800249 > 1228 300.5258 0.0120685873 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 0.0158409174 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 0.0079039652 0.0004310220 > 1255 308.6458 0.0097212519 0.0005298639 > 1256 308.9213 0.0080815728 0.0004403533 > 1257 309.0023 0.0128176695 0.0006983518 > 1258 309.2628 0.0101845762 0.0005547263 > 1259 309.5319 0.0138111900 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 0.0126567571 0.0006876235 > 1267 312.0335 0.0130705741 0.0007096559 > 1268 312.1521 0.0082095787 0.0004456712 > 1269 312.4422 0.0138400441 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 0.0104993208 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 0.0098906397 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 0.0065872354 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 0.0083729681 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 0.0073870329 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 0.0074492789 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 0.0098899473 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 0.0060755086 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 0.0061026339 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 0.0074193663 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 0.0066425205 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 0.0044853902 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 0.0044731446 0.0002258396 > 1501 370.3089 0.0039917753 0.0002014725 > 1502 370.3830 0.0062508953 0.0003154631 > 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 374.9508 0.0079615158 0.0003993082 > 1520 375.0781 0.0048484950 0.0002431330 > 1521 375.5531 0.0049682653 0.0002489773 > 1522 375.7518 0.0074922270 0.0003753599 > 1523 375.9949 0.0065544435 0.0003282678 > 1524 376.2488 0.0052924320 0.0002649701 > 1525 376.3549 0.0060318950 0.0003019480 > 1526 376.8492 0.0048138126 0.0002408093 > 1527 377.0226 0.0049495358 0.0002475400 > 1528 377.1364 0.0043629535 0.0002181693 > 1529 377.3628 0.0050868816 0.0002542902 > 1530 377.5077 0.0051367695 0.0002567330 > 1531 378.0137 0.0041436120 0.0002069515 > 1532 378.1211 0.0048176074 0.0002405784 > 1533 378.2472 0.0031695775 0.0001582528 > 1534 378.6834 0.0053904065 0.0002689742 > 1535 378.9848 0.0044052115 0.0002197230 > 1536 379.1981 0.0055687680 0.0002776771 > 1537 379.3897 0.0046664646 0.0002326238 > 1538 379.5136 0.0043877871 0.0002186943 > 1539 379.9536 0.0053802363 0.0002679966 > 1540 380.0262 0.0038194894 0.0001902347 > 1541 380.1135 0.0054056093 0.0002692010 > 1542 380.6754 0.0029747074 0.0001480262 > 1543 380.8539 0.0050638407 0.0002519226 > 1544 380.9599 0.0060298649 0.0002999376 > 1545 381.2483 0.0045194231 0.0002247154 > 1546 381.4883 0.0039016638 0.0001939345 > 1547 381.6816 0.0044063155 0.0002189598 > 1548 381.8500 0.0045024851 0.0002236864 > 1549 382.2808 0.0045568256 0.0002262507 > 1550 382.3369 0.0052096762 0.0002586452 > 1551 382.5874 0.0045520272 0.0002259161 > 1552 382.9488 0.0044686953 0.0002216689 > 1553 383.5640 0.0060490388 0.0002998047 > 1554 383.6677 0.0052300872 0.0002591780 > 1555 383.7111 0.0039596016 0.0001962070 > 1556 384.1644 0.0046552458 0.0002305319 > 1557 384.2381 0.0048640352 0.0002408465 > 1558 384.4929 0.0041303916 0.0002044468 > 1559 384.6454 0.0042819158 0.0002119019 > 1560 385.0618 0.0036050035 0.0001782993 > 1561 385.2807 0.0042658754 0.0002109206 > 1562 385.6214 0.0034021549 0.0001681349 > 1563 385.8720 0.0055623307 0.0002747946 > 1564 385.9455 0.0032780095 0.0001619261 > 1565 385.9880 0.0038653292 0.0001909269 > 1566 386.4203 0.0038520915 0.0001901578 > 1567 386.6364 0.0048250252 0.0002381142 > 1568 386.8797 0.0029886016 0.0001474366 > 1569 387.1643 0.0042322479 0.0002087060 > 1570 387.4217 0.0027685321 0.0001364760 > 1571 387.6232 0.0040650252 0.0002003304 > 1572 387.7934 0.0039070180 0.0001924974 > 1573 387.9056 0.0039334603 0.0001937696 > 1574 388.4323 0.0033377238 0.0001643006 > 1575 388.5836 0.0049213953 0.0002422057 > 1576 388.8193 0.0048925632 0.0002407067 > 1577 389.1442 0.0054015221 0.0002656249 > 1578 389.4433 0.0049585352 0.0002437376 > 1579 389.5987 0.0062273363 0.0003060385 > 1580 389.9639 0.0042289206 0.0002077204 > 1581 390.1489 0.0048721842 0.0002392542 > 1582 390.3867 0.0062308833 0.0003058717 > 1583 390.6705 0.0041788400 0.0002050552 > 1584 390.9507 0.0037576422 0.0001843139 > 1585 391.2036 0.0043673119 0.0002141416 > 1586 391.6922 0.0031954714 0.0001565744 > 1587 391.7349 0.0037779073 0.0001851018 > 1588 391.9877 0.0040640746 0.0001990513 > 1589 392.2828 0.0040110786 0.0001963733 > 1590 392.3821 0.0038922718 0.0001905299 > 1591 392.7427 0.0042370739 0.0002073018 > 1592 392.9180 0.0035961451 0.0001759000 > 1593 393.2599 0.0056904185 0.0002782027 > 1594 393.4538 0.0050757298 0.0002480822 > 1595 393.6648 0.0039627378 0.0001936252 > 1596 393.8019 0.0042887562 0.0002095139 > 1597 394.0701 0.0046335443 0.0002262708 > 1598 394.1866 0.0034549623 0.0001686888 > 1599 394.5009 0.0047378869 0.0002312239 > 1600 394.6327 0.0033363952 0.0001627960 > 1601 395.0207 0.0036999562 0.0001804354 > 1602 395.1066 0.0045588352 0.0002222929 > 1603 395.4321 0.0049856910 0.0002429936 > 1604 395.8105 0.0038987202 0.0001899136 > 1605 395.9539 0.0057715547 0.0002810849 > 1606 396.3370 0.0034925676 0.0001700008 > 1607 396.4336 0.0051929645 0.0002527325 > 1608 396.6195 0.0039990536 0.0001945750 > 1609 396.7791 0.0041985306 0.0002042338 > 1610 396.9533 0.0044266956 0.0002152788 > 1611 397.3034 0.0053764618 0.0002613362 > 1612 397.4445 0.0060308534 0.0002930850 > 1613 397.6559 0.0057602317 0.0002798483 > 1614 397.8667 0.0049887246 0.0002422928 > 1615 398.0394 0.0027671556 0.0001343620 > 1616 398.0798 0.0045171660 0.0002193228 > 1617 398.4061 0.0040443324 0.0001962729 > 1618 398.7684 0.0049252883 0.0002389011 > 1619 398.9801 0.0033595103 0.0001629033 > 1620 399.2614 0.0047869300 0.0002320248 > 1621 399.4121 0.0049166866 0.0002382623 > 1622 399.8596 0.0040516043 0.0001962135 > 1623 399.9179 0.0054869830 0.0002657044 > 1624 400.2009 0.0057864169 0.0002800897 > 1625 400.4487 0.0050615841 0.0002449165 > 1626 400.7512 0.0037224109 0.0001800386 > 1627 400.8368 0.0043927831 0.0002124355 > 1628 401.1230 0.0031245880 0.0001510427 > 1629 401.4111 0.0028882951 0.0001395620 > 1630 401.9809 0.0029015103 0.0001400846 > 1631 402.1018 0.0040914927 0.0001975020 > 1632 402.3361 0.0029478124 0.0001422465 > 1633 402.5916 0.0033435310 0.0001612820 > 1634 402.8304 0.0050992229 0.0002458858 > 1635 402.8518 0.0042177113 0.0002033728 > 1636 403.1138 0.0052518635 0.0002531417 > 1637 403.4798 0.0044799696 0.0002158209 > 1638 403.6083 0.0036332520 0.0001749978 > 1639 404.0281 0.0048791842 0.0002348650 > 1640 404.0505 0.0046911214 0.0002258050 > 1641 404.2330 0.0054836173 0.0002638811 > 1642 404.3795 0.0038267308 0.0001841095 > 1643 404.6568 0.0045701688 0.0002197883 > 1644 404.7925 0.0044009947 0.0002116104 > 1645 405.2437 0.0041764465 0.0002006810 > 1646 405.5262 0.0040789928 0.0001959172 > 1647 405.6044 0.0046073920 0.0002212713 > 1648 405.7081 0.0029521851 0.0001417580 > 1649 406.1402 0.0033536659 0.0001609343 > 1650 406.3547 0.0027255605 0.0001307519 > 1651 406.4054 0.0032794888 0.0001573135 > 1652 406.8985 0.0036285047 0.0001739295 > 1653 407.2870 0.0031548428 0.0001511386 > 1654 407.4576 0.0033698208 0.0001613970 > 1655 407.6733 0.0049496403 0.0002369869 > 1656 407.7734 0.0039394072 0.0001885896 > 1657 407.9007 0.0049086650 0.0002349464 > 1658 408.1735 0.0053613522 0.0002565106 > 1659 408.2732 0.0035814463 0.0001713269 > 1660 408.5052 0.0027735544 0.0001326342 > 1661 408.6840 0.0029847640 0.0001426968 > 1662 408.8040 0.0030893581 0.0001476711 > 1663 409.2019 0.0028605754 0.0001366550 > 1664 409.5630 0.0034919830 0.0001667296 > 1665 409.7521 0.0034242241 0.0001634487 > 1666 409.8796 0.0035887790 0.0001712711 > 1667 409.9563 0.0025024969 0.0001194158 > 1668 410.3826 0.0040988832 0.0001954698 > 1669 410.5274 0.0041105524 0.0001959843 > 1670 410.6184 0.0037483394 0.0001786905 > 1671 411.0874 0.0040933650 0.0001950030 > 1672 411.1217 0.0034271420 0.0001632566 > 1673 411.2561 0.0050136884 0.0002387864 > 1674 411.8425 0.0034286779 0.0001631552 > 1675 412.0107 0.0036910921 0.0001755984 > 1676 412.1196 0.0042474342 0.0002020329 > 1677 412.2533 0.0036748990 0.0001747651 > 1678 412.4077 0.0033202894 0.0001578649 > 1679 412.4724 0.0036845070 0.0001751649 > 1680 412.7513 0.0037524585 0.0001783214 > 1681 412.9945 0.0045399521 0.0002156660 > 1682 413.3122 0.0045006691 0.0002136988 > 1683 413.7739 0.0046268786 0.0002195403 > 1684 413.8500 0.0023749212 0.0001126746 > 1685 414.0338 0.0034689342 0.0001645334 > 1686 414.0601 0.0032799555 0.0001555639 > 1687 414.3340 0.0054668096 0.0002591775 > 1688 414.4098 0.0033204032 0.0001574001 > 1689 414.5644 0.0031396503 0.0001487973 > 1690 414.6428 0.0044249686 0.0002096878 > 1691 415.0291 0.0031771045 0.0001504679 > 1692 415.2726 0.0044462485 0.0002104980 > 1693 415.5142 0.0047032317 0.0002225838 > 1694 415.6733 0.0043314744 0.0002049413 > 1695 415.9802 0.0039163588 0.0001852152 > 1696 416.1294 0.0046757483 0.0002210794 > 1697 416.1886 0.0043657085 0.0002064017 > 1698 416.4846 0.0034816651 0.0001645330 > 1699 416.6354 0.0029727857 0.0001404531 > 1700 416.7886 0.0040151652 0.0001896580 > 1701 417.1594 0.0045797825 0.0002162076 > 1702 417.3581 0.0032436062 0.0001530822 > 1703 417.5752 0.0033463833 0.0001578812 > 1704 417.8585 0.0033981758 0.0001602565 > 1705 418.0194 0.0032750766 0.0001544138 > 1706 418.0977 0.0047617833 0.0002244828 > 1707 418.4069 0.0035710246 0.0001682690 > 1708 418.6029 0.0025558861 0.0001203995 > 1709 418.8204 0.0039967195 0.0001882108 > 1710 418.8323 0.0042686350 0.0002010121 > 1711 419.2848 0.0030505519 0.0001435540 > 1712 419.4998 0.0038738237 0.0001822367 > 1713 419.6695 0.0037859455 0.0001780570 > 1714 419.7404 0.0046566612 0.0002189842 > 1715 420.0108 0.0026498102 0.0001245591 > 1716 420.2039 0.0033004313 0.0001550975 > 1717 420.3390 0.0030655849 0.0001440319 > 1718 420.6678 0.0037992670 0.0001784141 > 1719 420.8646 0.0025222881 0.0001184117 > 1720 421.1732 0.0045539812 0.0002136921 > 1721 421.3823 0.0036171063 0.0001696762 > 1722 421.4695 0.0039245566 0.0001840742 > 1723 421.5734 0.0034301361 0.0001608589 > 1724 421.7721 0.0032443897 0.0001521024 > 1725 421.8259 0.0028320672 0.0001327612 > 1726 422.1745 0.0040127159 0.0001880080 > 1727 422.2835 0.0034103826 0.0001597604 > 1728 422.3002 0.0032668089 0.0001530308 > 1729 422.5008 0.0033545217 0.0001570918 > 1730 422.9507 0.0034260322 0.0001603309 > 1731 423.1507 0.0033765531 0.0001579674 > 1732 423.2711 0.0040084029 0.0001874933 > 1733 423.4131 0.0027289765 0.0001276205 > 1734 423.7134 0.0047078085 0.0002200598 > 1735 423.7390 0.0028884570 0.0001350116 > 1736 423.9340 0.0039568539 0.0001848954 > 1737 424.0744 0.0042539333 0.0001987348 > 1738 424.3312 0.0033422187 0.0001560803 > 1739 424.7284 0.0036639048 0.0001709993 > 1740 425.0220 0.0039042050 0.0001821328 > 1741 425.1079 0.0036613518 0.0001707812 > 1742 425.1968 0.0035450535 0.0001653341 > 1743 425.5486 0.0034782419 0.0001621310 > 1744 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 0.0040945786 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 0.0040673021 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 0.0028694764 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 0.0030172062 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 0.0001356748 > 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 0.0001240210 > 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 0.0013327239 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 0.0019368007 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 0.0014897313 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 0.0014460598 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 0.0015441247 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 509.5671 0.0015654417 0.0000634847 > 2345 509.6457 0.0012251419 0.0000496773 > 2346 509.7160 0.0012264842 0.0000497255 > 2347 509.7920 0.0013990366 0.0000567136 > 2348 509.8721 0.0014960758 0.0000606387 > 2349 509.9919 0.0012294780 0.0000498223 > 2350 510.0583 0.0012584479 0.0000509902 > 2351 510.1082 0.0011766037 0.0000476698 > 2352 510.2612 0.0013632716 0.0000552175 > 2353 510.3590 0.0014561975 0.0000589711 > 2354 510.3897 0.0013897533 0.0000562772 > 2355 510.4275 0.0013952078 0.0000564943 > 2356 510.5520 0.0011668040 0.0000472353 > 2357 510.6976 0.0013680726 0.0000553688 > 2358 510.8104 0.0012323561 0.0000498660 > 2359 510.9717 0.0014574191 0.0000589560 > 2360 510.9803 0.0013465259 0.0000544693 > 2361 511.0857 0.0014508517 0.0000586784 > 2362 511.1228 0.0015690259 0.0000634536 > 2363 511.2424 0.0015069904 0.0000609318 > 2364 511.2981 0.0014658026 0.0000592605 > 2365 511.4413 0.0012074968 0.0000488051 > 2366 511.4926 0.0015875454 0.0000641601 > 2367 511.5889 0.0012390818 0.0000500685 > 2368 511.6538 0.0012855694 0.0000519409 > 2369 511.7804 0.0013275423 0.0000536246 > 2370 511.8260 0.0011501023 0.0000464533 > 2371 511.8515 0.0014538301 0.0000587183 > 2372 512.0578 0.0016567361 0.0000668887 > 2373 512.1679 0.0011678144 0.0000471398 > 2374 512.1961 0.0013891103 0.0000560698 > 2375 512.3069 0.0015877993 0.0000640769 > 2376 512.3680 0.0012417739 0.0000501073 > 2377 512.4951 0.0014041070 0.0000566448 > 2378 512.5311 0.0012411634 0.0000500680 > 2379 512.6097 0.0012167420 0.0000490760 > 2380 512.6781 0.0012651107 0.0000510206 > 2381 512.7821 0.0013160126 0.0000530635 > 2382 512.8502 0.0010887973 0.0000438965 > 2383 512.9284 0.0013801899 0.0000556367 > 2384 512.9907 0.0014193511 0.0000572089 > 2385 513.0924 0.0009926547 0.0000400030 > 2386 513.1479 0.0015436852 0.0000622028 > 2387 513.2497 0.0014304170 0.0000576282 > 2388 513.3090 0.0014066570 0.0000566649 > 2389 513.4001 0.0014145617 0.0000569740 > 2390 513.4727 0.0013114393 0.0000528137 > 2391 513.5468 0.0012993236 0.0000523188 > 2392 513.6079 0.0012218553 0.0000491941 > 2393 513.7126 0.0011358371 0.0000457222 > 2394 513.8715 0.0014684205 0.0000590933 > 2395 513.9529 0.0013004998 0.0000523280 > 2396 514.0452 0.0013290363 0.0000534674 > 2397 514.1026 0.0012792175 0.0000514578 > 2398 514.1865 0.0012257080 0.0000492979 > 2399 514.3193 0.0014135950 0.0000568412 > 2400 514.4233 0.0013187643 0.0000530181 > 2401 514.4921 0.0011155030 0.0000448409 > 2402 514.6297 0.0013289599 0.0000534082 > 2403 514.7269 0.0014863348 0.0000597223 > 2404 514.8384 0.0011883471 0.0000477393 > 2405 514.8683 0.0013016646 0.0000522888 > 2406 514.9451 0.0011888884 0.0000477519 > 2407 515.0151 0.0010625826 0.0000426734 > 2408 515.0524 0.0011771687 0.0000472720 > 2409 515.0961 0.0015504238 0.0000622561 > 2410 515.2007 0.0011597534 0.0000465603 > 2411 515.3211 0.0013894747 0.0000557707 > 2412 515.3693 0.0012931956 0.0000519018 > 2413 515.4099 0.0013119044 0.0000526488 > 2414 515.5446 0.0012520297 0.0000502338 > 2415 515.6087 0.0010434741 0.0000418613 > 2416 515.7246 0.0011089145 0.0000444773 > 2417 515.7736 0.0013010852 0.0000521804 > 2418 515.8471 0.0013281761 0.0000532599 > 2419 515.8855 0.0010883322 0.0000436391 > 2420 516.0175 0.0011724343 0.0000470002 > 2421 516.1048 0.0014669960 0.0000587992 > 2422 516.2490 0.0010930327 0.0000437989 > 2423 516.2993 0.0011561282 0.0000463230 > 2424 516.3941 0.0013790860 0.0000552469 > 2425 516.5011 0.0011551052 0.0000462652 > 2426 516.5531 0.0011612934 0.0000465087 > 2427 516.7031 0.0011573879 0.0000463397 > 2428 516.7372 0.0012213988 0.0000488996 > 2429 516.8130 0.0013295385 0.0000532217 > 2430 516.8425 0.0015663707 0.0000626989 > 2431 516.9566 0.0011513398 0.0000460765 > 2432 516.9677 0.0012373068 0.0000495159 > 2433 517.0567 0.0011483927 0.0000459502 > 2434 517.1571 0.0013079010 0.0000523231 > 2435 517.1968 0.0014968817 0.0000598790 > 2436 517.3398 0.0012178695 0.0000487053 > 2437 517.4562 0.0010893366 0.0000435558 > 2438 517.5250 0.0011434704 0.0000457146 > 2439 517.5741 0.0011911936 0.0000476183 > 2440 517.6131 0.0011738943 0.0000469234 > 2441 517.7661 0.0013065882 0.0000522131 > 2442 517.7999 0.0011313085 0.0000452059 > 2443 517.8634 0.0010670046 0.0000426315 > 2444 517.8909 0.0011907123 0.0000475718 > 2445 517.9664 0.0010355328 0.0000413664 > 2446 518.0397 0.0011738108 0.0000468840 > 2447 518.1567 0.0013383677 0.0000534453 > 2448 518.1913 0.0012813634 0.0000511658 > 2449 518.3336 0.0011884490 0.0000474434 > 2450 518.4051 0.0012513675 0.0000499487 > 2451 518.4584 0.0012963121 0.0000517377 > 2452 518.4948 0.0010725828 0.0000428055 > 2453 518.6287 0.0010546005 0.0000420777 > 2454 518.6721 0.0009996290 0.0000398812 > 2455 518.6927 0.0012364847 0.0000493290 > 2456 518.8092 0.0009933725 0.0000396218 > 2457 518.8794 0.0011344033 0.0000452412 > 2458 519.0537 0.0013311952 0.0000530727 > 2459 519.1006 0.0011393958 0.0000454221 > 2460 519.1761 0.0012755155 0.0000508416 > 2461 519.3496 0.0012532683 0.0000499391 > 2462 519.4756 0.0010498114 0.0000418224 > 2463 519.5256 0.0014063253 0.0000560201 > 2464 519.5737 0.0013475699 0.0000536750 > 2465 519.6242 0.0010780118 0.0000429343 > 2466 519.6905 0.0013857980 0.0000551859 > 2467 519.7569 0.0013809260 0.0000549853 > 2468 519.8740 0.0011550187 0.0000459804 > 2469 519.9232 0.0011629202 0.0000462909 > 2470 520.0107 0.0013325105 0.0000530331 > 2471 520.1088 0.0010347813 0.0000411763 > 2472 520.2064 0.0011641713 0.0000463169 > 2473 520.3178 0.0013820787 0.0000549753 > 2474 520.4007 0.0012755941 0.0000507320 > 2475 520.5211 0.0014394654 0.0000572368 > 2476 520.5285 0.0012858772 0.0000511291 > 2477 520.5898 0.0012478256 0.0000496105 > 2478 520.6769 0.0010426878 0.0000414482 > 2479 520.7062 0.0013182375 0.0000523989 > 2480 520.8284 0.0012109901 0.0000481252 > 2481 520.9188 0.0010286138 0.0000408708 > 2482 520.9879 0.0009937165 0.0000394792 > 2483 521.1223 0.0009309320 0.0000369759 > 2484 521.2948 0.0012822172 0.0000509127 > 2485 521.3216 0.0012262070 0.0000486863 > 2486 521.4089 0.0012263069 0.0000486825 > 2487 521.4744 0.0011829677 0.0000469564 > 2488 521.5181 0.0012616804 0.0000500769 > 2489 521.5788 0.0011639006 0.0000461908 > 2490 521.7572 0.0015237262 0.0000604514 > 2491 521.8240 0.0013637171 0.0000540967 > 2492 521.9164 0.0012908598 0.0000511979 > 2493 521.9217 0.0011807172 0.0000468290 > 2494 521.9637 0.0013187793 0.0000523008 > 2495 522.1394 0.0011599803 0.0000459883 > 2496 522.1489 0.0012691707 0.0000503164 > 2497 522.2101 0.0012378783 0.0000490704 > 2498 522.3016 0.0011764614 0.0000466280 > 2499 522.3754 0.0011845695 0.0000469430 > 2500 522.4217 0.0012041003 0.0000477130 > 2501 522.5096 0.0013351202 0.0000528963 > 2502 522.5597 0.0015792890 0.0000625643 > 2503 522.6373 0.0011049061 0.0000437652 > 2504 522.6453 0.0011638628 0.0000460998 > 2505 522.7371 0.0011289429 0.0000447092 > 2506 522.8439 0.0011917644 0.0000471879 > 2507 522.9269 0.0009650093 0.0000382038 > 2508 523.0430 0.0011617856 0.0000459842 > 2509 523.1284 0.0011562556 0.0000457582 > 2510 523.2107 0.0011058791 0.0000437580 > 2511 523.3690 0.0010207787 0.0000403791 > 2512 523.4104 0.0009649014 0.0000381658 > 2513 523.5390 0.0009717295 0.0000384269 > 2514 523.5720 0.0013709225 0.0000542097 > 2515 523.6369 0.0011392540 0.0000450436 > 2516 523.7432 0.0011741529 0.0000464144 > 2517 523.8999 0.0012199456 0.0000482108 > 2518 523.9295 0.0009947954 0.0000393110 > 2519 523.9648 0.0012936128 0.0000511160 > 2520 524.0904 0.0010623234 0.0000419672 > 2521 524.1569 0.0009323023 0.0000368262 > 2522 524.1724 0.0010889072 0.0000430110 > 2523 524.2715 0.0008049519 0.0000317892 > 2524 524.3540 0.0011901341 0.0000469937 > 2525 524.4637 0.0009069520 0.0000358048 > 2526 524.4839 0.0011600797 0.0000457962 > 2527 524.6667 0.0011514585 0.0000454406 > 2528 524.7420 0.0009845366 0.0000388480 > 2529 524.8006 0.0009763808 0.0000385220 > 2530 524.8444 0.0010582982 0.0000417506 > 2531 524.9658 0.0010916451 0.0000430567 > 2532 525.0507 0.0011485524 0.0000452942 > 2533 525.1210 0.0010929770 0.0000430970 > 2534 525.1899 0.0009104692 0.0000358960 > 2535 525.2016 0.0010255972 0.0000404342 > 2536 525.2816 0.0011689624 0.0000460796 > 2537 525.3296 0.0013220093 0.0000521080 > 2538 525.3967 0.0013538223 0.0000533554 > 2539 525.5198 0.0009825763 0.0000387155 > 2540 525.6421 0.0011248258 0.0000443105 > 2541 525.6922 0.0009853123 0.0000388111 > 2542 525.7638 0.0012963348 0.0000510555 > 2543 525.8343 0.0010484354 0.0000412867 > 2544 525.9404 0.0010332166 0.0000406795 > 2545 526.0512 0.0009024662 0.0000355245 > 2546 526.0883 0.0009534997 0.0000375308 > 2547 526.2258 0.0010580278 0.0000416346 > 2548 526.2782 0.0013327794 0.0000524414 > 2549 526.3696 0.0011399321 0.0000448459 > 2550 526.4528 0.0012282523 0.0000483131 > 2551 526.5254 0.0009354850 0.0000367922 > 2552 526.6024 0.0009704078 0.0000381604 > 2553 526.6261 0.0010008531 0.0000393559 > 2554 526.7578 0.0010900114 0.0000428515 > 2555 526.8005 0.0013750039 0.0000540511 > 2556 526.8927 0.0009235300 0.0000362976 > 2557 527.0380 0.0010866354 0.0000426968 > 2558 527.0997 0.0011162198 0.0000438543 > 2559 527.1733 0.0011567865 0.0000454419 > 2560 527.2112 0.0009390033 0.0000368842 > 2561 527.3129 0.0012648552 0.0000496745 > 2562 527.3440 0.0011182168 0.0000439131 > 2563 527.4525 0.0009895013 0.0000388506 > 2564 527.4745 0.0010872200 0.0000426856 > 2565 527.5860 0.0013400691 0.0000526020 > 2566 527.6486 0.0009606628 0.0000377047 > 2567 527.6894 0.0011239732 0.0000441112 > 2568 527.7901 0.0009603925 0.0000376843 > 2569 527.9056 0.0009218045 0.0000361625 > 2570 527.9955 0.0011399460 0.0000447129 > 2571 528.0650 0.0011678481 0.0000458015 > 2572 528.1274 0.0009665772 0.0000379035 > 2573 528.1683 0.0009881474 0.0000387465 > 2574 528.1801 0.0011571927 0.0000453740 > 2575 528.2392 0.0010345317 0.0000405600 > 2576 528.3914 0.0011418125 0.0000447535 > 2577 528.5434 0.0008319106 0.0000325978 > 2578 528.6243 0.0010544209 0.0000413105 > 2579 528.7110 0.0013057047 0.0000511473 > 2580 528.7547 0.0012635869 0.0000494935 > 2581 528.8106 0.0009873836 0.0000386709 > 2582 528.8775 0.0011164435 0.0000437201 > 2583 528.9914 0.0010600511 0.0000415031 > 2584 529.0105 0.0011929473 0.0000467046 > 2585 529.1711 0.0011126457 0.0000435479 > 2586 529.1818 0.0012946173 0.0000506691 > 2587 529.2865 0.0010253227 0.0000401216 > 2588 529.4028 0.0008920119 0.0000348976 > 2589 529.5032 0.0012693662 0.0000496514 > 2590 529.6045 0.0010613525 0.0000415072 > 2591 529.6546 0.0009914189 0.0000387687 > 2592 529.7539 0.0010522340 0.0000411393 > 2593 529.8502 0.0012776650 0.0000499441 > 2594 529.9134 0.0010332130 0.0000403837 > 2595 529.9198 0.0008370525 0.0000327163 > 2596 529.9731 0.0012018010 0.0000469679 > 2597 530.0852 0.0011727623 0.0000458236 > 2598 530.2117 0.0010799939 0.0000421890 > 2599 530.3404 0.0009929480 0.0000387794 > 2600 530.3866 0.0008838595 0.0000345161 > 2601 530.5029 0.0008983978 0.0000350763 > 2602 530.5458 0.0011474567 0.0000447968 > 2603 530.6134 0.0009334535 0.0000364376 > 2604 530.6720 0.0009202505 0.0000359183 > 2605 530.8518 0.0009290690 0.0000362505 > 2606 530.9078 0.0010288641 0.0000401401 > 2607 530.9788 0.0012567151 0.0000490231 > 2608 531.0448 0.0010309769 0.0000402124 > 2609 531.1283 0.0010396224 0.0000405434 > 2610 531.2198 0.0010683518 0.0000416567 > 2611 531.2620 0.0011100019 0.0000432773 > 2612 531.3354 0.0009685335 0.0000377566 > 2613 531.4040 0.0011524018 0.0000449187 > 2614 531.4421 0.0010913918 0.0000425376 > 2615 531.6091 0.0010002433 0.0000389730 > 2616 531.6771 0.0011004823 0.0000428733 > 2617 531.7386 0.0010194762 0.0000397129 > 2618 531.8153 0.0010152111 0.0000395412 > 2619 531.9661 0.0010235768 0.0000398559 > 2620 532.0341 0.0011037714 0.0000429731 > 2621 532.0509 0.0010238625 0.0000398608 > 2622 532.1731 0.0009345285 0.0000363746 > 2623 532.2202 0.0009927843 0.0000386388 > 2624 532.3458 0.0011130032 0.0000433076 > 2625 532.3809 0.0009792859 0.0000381021 > 2626 532.4602 0.0010967217 0.0000426650 > 2627 532.4899 0.0010039496 0.0000390538 > 2628 532.5665 0.0009604342 0.0000373558 > 2629 532.6119 0.0011233153 0.0000436873 > 2630 532.7336 0.0011236838 0.0000436918 > 2631 532.8313 0.0009872846 0.0000383813 > 2632 532.8968 0.0011093008 0.0000431196 > 2633 532.9712 0.0011100475 0.0000431426 > 2634 533.1164 0.0008735140 0.0000339405 > 2635 533.1493 0.0009420317 0.0000366005 > 2636 533.1888 0.0010676950 0.0000414799 > 2637 533.3327 0.0011100920 0.0000431155 > 2638 533.3641 0.0009791204 0.0000380264 > 2639 533.4368 0.0011281193 0.0000438072 > 2640 533.5585 0.0009579219 0.0000371897 > 2641 533.7272 0.0008808889 0.0000341884 > 2642 533.7614 0.0010357608 0.0000401966 > 2643 533.8460 0.0009342250 0.0000362504 > 2644 533.9157 0.0008419966 0.0000326675 > 2645 534.0942 0.0011382763 0.0000441479 > 2646 534.1179 0.0008602823 0.0000333644 > 2647 534.2009 0.0009801545 0.0000380076 > 2648 534.2722 0.0010929896 0.0000423774 > 2649 534.3604 0.0008492876 0.0000329232 > 2650 534.3950 0.0010458553 0.0000405407 > 2651 534.4585 0.0010070822 0.0000390331 > 2652 534.5757 0.0010030174 0.0000388671 > 2653 534.6185 0.0009536471 0.0000369511 > 2654 534.6760 0.0009075558 0.0000351614 > 2655 534.9007 0.0011511671 0.0000445811 > 2656 534.9775 0.0009513196 0.0000368364 > 2657 535.0484 0.0009518372 0.0000368516 > 2658 535.0563 0.0007984530 0.0000309126 > 2659 535.2035 0.0008862209 0.0000343013 > 2660 535.2254 0.0010105393 0.0000391114 > 2661 535.3933 0.0007557161 0.0000292398 > 2662 535.4443 0.0008630036 0.0000333877 > 2663 535.5586 0.0008933073 0.0000345527 > 2664 535.6385 0.0008816370 0.0000340963 > 2665 535.6785 0.0009688758 0.0000374674 > 2666 535.7483 0.0008427288 0.0000325849 > 2667 535.8315 0.0009742364 0.0000376639 > 2668 535.9639 0.0009423243 0.0000364213 > 2669 536.0797 0.0008621639 0.0000333159 > 2670 536.1596 0.0009232497 0.0000356710 > 2671 536.2466 0.0010275696 0.0000396952 > 2672 536.3202 0.0009300091 0.0000359215 > 2673 536.3828 0.0008845460 0.0000341615 > 2674 536.4224 0.0008741743 0.0000337584 > 2675 536.4795 0.0010620757 0.0000410104 > 2676 536.6395 0.0009794894 0.0000378102 > 2677 536.7332 0.0008371632 0.0000323105 > 2678 536.8409 0.0010044611 0.0000387596 > 2679 536.9229 0.0007735679 0.0000298455 > 2680 537.0246 0.0009831698 0.0000379250 > 2681 537.1381 0.0007524176 0.0000290178 > 2682 537.1660 0.0010059815 0.0000387948 > 2683 537.2454 0.0008881376 0.0000342452 > 2684 537.3559 0.0008197906 0.0000316033 > 2685 537.3622 0.0008275266 0.0000319012 > 2686 537.4790 0.0007766658 0.0000299340 > 2687 537.5295 0.0010933637 0.0000421360 > 2688 537.6378 0.0009578181 0.0000369049 > 2689 537.7436 0.0009983610 0.0000384595 > 2690 537.8698 0.0011138147 0.0000428970 > 2691 537.9312 0.0008671025 0.0000333914 > 2692 538.0022 0.0008578616 0.0000330311 > 2693 538.0839 0.0009589879 0.0000369193 > 2694 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 0.0005816923 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 0.0000903825 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 : > > Broadening factor = 5.0000 > > -------------------------------------------------------------------------------- > Frequency (cm-1) Density of States > -------------------------------------------------------------------------------- > 0.00000 |* 0.001 > 9.98310 | 0.000 > 19.96621 | 0.000 > 29.94931 |* 0.001 > 39.93242 |*** 0.003 > 49.91552 |**** 0.003 > 59.89863 |******** 0.006 > 69.88173 |******** 0.006 > 79.86484 |*********** 0.008 > 89.84794 |***************** 0.012 > 99.83105 |********************* 0.015 > 109.81415 |*********************** 0.016 > 119.79726 |************************** 0.018 > 129.78036 |******************************** 0.022 > 139.76347 |************************************ 0.025 > 149.74657 |************************************* 0.026 > 159.72968 |**************************************** 0.027 > 169.71278 |*************************************** 0.027 > 179.69589 |************************************** 0.026 > 189.67899 |************************************* 0.025 > 199.66210 |************************************ 0.024 > 209.64520 |********************************** 0.024 > 219.62831 |****************************** 0.021 > 229.61141 |*********************** 0.016 > 239.59452 |************* 0.009 > 249.57762 |********** 0.007 > 259.56073 |************ 0.008 > 269.54383 |************* 0.009 > 279.52694 |************** 0.010 > 289.51004 |************* 0.009 > 299.49315 |*************** 0.011 > 309.47625 |***************** 0.012 > 319.45936 |******************* 0.013 > 329.44246 |******************* 0.013 > 339.42557 |******************** 0.014 > 349.40867 |******************* 0.013 > 359.39178 |******************* 0.013 > 369.37488 |******************* 0.013 > 379.35799 |******************** 0.014 > 389.34109 |******************** 0.014 > 399.32420 |********************* 0.014 > 409.30730 |********************** 0.015 > 419.29041 |************************ 0.017 > 429.27351 |************************* 0.017 > 439.25662 |*************************** 0.018 > 449.23972 |**************************** 0.019 > 459.22283 |****************************** 0.021 > 469.20593 |******************************* 0.021 > 479.18904 |************************************ 0.025 > 489.17214 |****************************************** 0.029 > 499.15525 |************************************************ 0.033 > 509.13835 |****************************************************** 0.037 > 519.12145 |*********************************************************** 0.040 > 529.10456 |************************************************************ 0.041 > 539.08766 |***************************************************** 0.036 > 549.07077 |********************************************* 0.031 > 559.05387 |****************************** 0.021 > 569.03698 |**************** 0.011 > 579.02008 |*********** 0.008 > 589.00319 |******* 0.005 > 598.98629 |***** 0.004 > 608.96940 |* 0.001 > 618.95250 |** 0.002 > 628.93561 |* 0.001 > -------------------------------------------------------------------------------- > > > > > 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 > 294 Si c -0.000102 0.000552 0.000624 0.000000 > 295 Si c 0.000906 0.000411 0.000965 0.000000 > 296 Si c 0.000329 0.000476 -0.000178 0.000000 > 297 Si c 0.001322 0.001716 0.001479 0.000000 > 298 Si c -0.000023 0.001367 0.001152 0.000000 > 299 Si c 0.002847 0.000787 0.000345 0.000000 > 300 Si c 0.001909 0.000270 -0.001959 0.000000 > 301 Si c 0.000713 -0.000258 -0.001034 0.000000 > 302 Si c 0.001083 0.000196 -0.000152 0.000000 > 303 Si c 0.000593 -0.001526 0.000679 0.000000 > 304 Si c 0.002240 -0.002153 0.002617 0.000000 > 305 Si c 0.002812 0.000151 -0.001739 0.000000 > 306 Si c 0.001122 0.002638 0.000634 0.000000 > 307 Si c 0.000358 0.001242 0.000969 0.000000 > 308 Si c -0.000781 0.001015 -0.001828 0.000000 > 309 Si c 0.000005 -0.000564 -0.002803 0.000000 > 310 Si c 0.000726 0.000326 0.000021 0.000000 > 311 Si c 0.001204 -0.000741 -0.003402 0.000000 > 312 Si c 0.001324 0.001341 0.000410 0.000000 > 313 Si c 0.000649 -0.000917 0.000717 0.000000 > 314 Si c 0.000985 -0.000983 -0.001697 0.000000 > 315 Si c 0.001944 0.000990 -0.000637 0.000000 > 316 Si c -0.001324 0.001204 0.000854 0.000000 > 317 Si c -0.000305 -0.000335 0.000484 0.000000 > 318 Si c 0.001516 -0.001135 -0.002451 0.000000 > 319 Si c -0.000635 0.000722 -0.000361 0.000000 > 320 Si c 0.001095 0.002082 -0.000793 0.000000 > 321 Si c 0.003004 0.000485 -0.000164 0.000000 > 322 Si c 0.000410 0.000667 -0.000673 0.000000 > 323 Si c 0.000984 0.000022 -0.000616 0.000000 > 324 Si c 0.000234 0.000004 0.000592 0.000000 > 325 Si c 0.000526 -0.000303 0.001204 0.000000 > 326 Si c 0.001420 0.000198 -0.000236 0.000000 > 327 Si c 0.002724 0.001109 0.000647 0.000000 > 328 Si c 0.000067 0.002379 0.001550 0.000000 > 329 Si c 0.001906 -0.001423 -0.001100 0.000000 > 330 Si c 0.001595 0.001295 0.000313 0.000000 > 331 Si c 0.000356 0.000383 -0.001282 0.000000 > 332 Si c 0.001664 -0.000302 -0.000204 0.000000 > 333 Si c 0.002072 0.000252 -0.000099 0.000000 > 334 Si c 0.001429 -0.000516 -0.000913 0.000000 > 335 Si c 0.003014 -0.000758 -0.000724 0.000000 > 336 Si c 0.002660 -0.001269 0.000554 0.000000 > 337 Si c 0.000566 -0.000744 -0.000240 0.000000 > 338 Si c 0.002213 -0.002065 0.001853 0.000000 > 339 Si c 0.000962 0.000918 -0.000953 0.000000 > 340 Si c 0.001514 0.000055 -0.001387 0.000000 > 341 Si c -0.001401 0.000070 0.000793 0.000000 > 342 Si c 0.001367 -0.002043 0.000490 0.000000 > 343 Si c 0.001999 0.000771 0.000635 0.000000 > 344 Si c 0.000968 0.000595 -0.000147 0.000000 > 345 Si c 0.001187 0.001194 -0.000551 0.000000 > 346 Si c 0.001528 -0.001938 -0.000013 0.000000 > 347 Si c -0.000248 0.000813 -0.002214 0.000000 > 348 Si c 0.002035 0.000866 -0.000887 0.000000 > 349 Si c -0.002701 0.000140 0.002090 0.000000 > 350 Si c 0.002316 0.000701 0.000963 0.000000 > 351 Si c -0.001095 -0.000255 0.000770 0.000000 > 352 Si c 0.001297 0.000339 0.002052 0.000000 > 353 Si c 0.001673 -0.002454 0.001464 0.000000 > 354 Si c 0.001696 0.001204 -0.000399 0.000000 > 355 Si c 0.002611 0.001171 0.000678 0.000000 > 356 Si c -0.000536 0.000891 0.000017 0.000000 > 357 Si c 0.000626 -0.000441 -0.000387 0.000000 > 358 Si c 0.003496 0.000605 0.002025 0.000000 > 359 Si c -0.002164 0.002311 0.000916 0.000000 > 360 Si c 0.001377 0.001362 0.000046 0.000000 > 361 Si c -0.000362 -0.000761 -0.001997 0.000000 > 362 Si c 0.000510 0.000212 0.000348 0.000000 > 363 Si c 0.000280 -0.000711 -0.000242 0.000000 > 364 Si c 0.001258 -0.000569 0.000956 0.000000 > 365 Si c -0.000590 -0.000476 0.000301 0.000000 > 366 Si c 0.001866 0.000292 -0.000798 0.000000 > 367 Si c 0.000872 0.000625 -0.000727 0.000000 > 368 Si c -0.000686 0.001092 -0.001291 0.000000 > 369 Si c 0.004596 -0.001871 0.003459 0.000000 > 370 Si c 0.001900 -0.000704 0.000308 0.000000 > 371 Si c 0.001715 0.001093 0.000870 0.000000 > 372 Si c 0.000408 0.001952 -0.000296 0.000000 > 373 Si c 0.002510 0.004436 -0.002003 0.000000 > 374 Si c 0.000652 0.002381 -0.001229 0.000000 > 375 Si c -0.002631 0.001757 0.000673 0.000000 > 376 Si c 0.000519 0.002468 0.000883 0.000000 > 377 Si c 0.000454 0.000628 -0.000655 0.000000 > 378 Si c 0.001024 -0.002609 0.000875 0.000000 > 379 Si c 0.001109 0.000037 -0.001728 0.000000 > 380 Si c 0.002244 -0.001666 -0.001922 0.000000 > 381 Si c -0.000232 0.000032 -0.003901 0.000000 > 382 Si c -0.000459 0.000121 -0.000780 0.000000 > 383 Si c 0.000868 -0.000810 -0.000212 0.000000 > 384 Si c 0.003517 0.000526 -0.000183 0.000000 > 385 Si c 0.000993 -0.000780 0.000697 0.000000 > 386 Si c 0.002313 0.001214 0.000988 0.000000 > 387 Si c -0.000593 0.000310 0.000292 0.000000 > 388 Si c 0.000627 0.001465 0.000714 0.000000 > 389 Si c 0.001662 0.000563 0.000809 0.000000 > 390 Si c -0.000962 0.000712 -0.001445 0.000000 > 391 Si c 0.001984 -0.000705 0.000356 0.000000 > 392 Si c 0.000587 0.000751 0.000621 0.000000 > 393 Si c 0.000843 0.000286 -0.000424 0.000000 > 394 Si c 0.001647 -0.003731 -0.000849 0.000000 > 395 Si c 0.001480 -0.001026 0.001749 0.000000 > 396 Si c 0.000644 -0.000059 -0.001434 0.000000 > 397 Si c 0.001867 -0.000992 -0.001554 0.000000 > 398 Si c 0.000432 -0.000478 -0.000711 0.000000 > 399 Si c 0.000177 0.005191 0.005028 0.000000 > 400 Si c 0.001119 0.001031 0.000342 0.000000 > 401 Si c 0.002387 0.000541 0.000845 0.000000 > 402 Si c 0.001862 0.001284 -0.000227 0.000000 > 403 Si c 0.002164 -0.000316 -0.001110 0.000000 > 404 Si c -0.000667 0.001903 0.000092 0.000000 > 405 Si c -0.000731 0.000447 0.000046 0.000000 > 406 Si c 0.001144 -0.000468 0.000581 0.000000 > 407 Si c 0.001086 0.001123 -0.001619 0.000000 > 408 Si c 0.001569 0.002003 -0.000863 0.000000 > 409 Si c 0.001250 -0.001456 -0.002579 0.000000 > 410 Si c 0.000566 0.001544 -0.002459 0.000000 > 411 Si c -0.000082 0.000258 0.000291 0.000000 > 412 Si c 0.000100 -0.001677 -0.000228 0.000000 > 413 Si c 0.004287 0.000856 -0.002753 0.000000 > 414 Si c 0.003234 -0.001006 -0.002403 0.000000 > 415 Si c 0.003309 0.002370 -0.002803 0.000000 > 416 Si c -0.000871 0.000048 -0.000732 0.000000 > 417 Si c -0.001123 -0.001490 0.000137 0.000000 > 418 Si c 0.001323 0.000307 -0.000372 0.000000 > 419 Si c -0.001474 -0.000829 0.000023 0.000000 > 420 Si c 0.000415 -0.000196 0.000234 0.000000 > 421 Si c 0.002269 -0.001568 -0.000887 0.000000 > 422 Si c 0.002503 0.000776 -0.001969 0.000000 > 423 Si c -0.000137 0.000879 0.000128 0.000000 > 424 Si c 0.003343 0.001922 0.000297 0.000000 > 425 Si c 0.002007 0.000972 -0.000910 0.000000 > 426 Si c 0.001347 0.001005 -0.000534 0.000000 > 427 Si c 0.000048 0.000945 0.000646 0.000000 > 428 Si c -0.000687 -0.001442 0.001602 0.000000 > 429 Si c 0.000080 0.000742 -0.000794 0.000000 > 430 Si c 0.000538 0.000602 0.000500 0.000000 > 431 Si c 0.000614 -0.000084 -0.000080 0.000000 > 432 Si c -0.002200 0.000139 0.001921 0.000000 > 433 Si c -0.000470 0.000478 -0.000335 0.000000 > 434 Si c -0.000401 0.001501 0.000504 0.000000 > 435 Si c 0.002162 -0.001449 0.000700 0.000000 > 436 Si c 0.000267 -0.000709 0.002885 0.000000 > 437 Si c -0.000497 0.000275 0.000822 0.000000 > 438 Si c 0.002060 -0.000488 -0.001720 0.000000 > 439 Si c 0.006216 0.000242 -0.002899 0.000000 > 440 Si c 0.002361 -0.004689 -0.005771 0.000000 > 441 Si c 0.000353 -0.001536 -0.000388 0.000000 > 442 Si c -0.000171 0.000320 -0.000991 0.000000 > 443 Si c -0.000290 -0.001722 -0.000593 0.000000 > 444 Si c 0.000061 -0.000439 0.000700 0.000000 > 445 Si c 0.000892 -0.001119 0.000565 0.000000 > 446 Si c 0.000721 0.001417 -0.001390 0.000000 > 447 Si c 0.001965 -0.001470 -0.001666 0.000000 > 448 Si c 0.001750 -0.001007 0.000241 0.000000 > 449 Si c 0.000287 -0.000153 -0.001050 0.000000 > 450 Si c 0.001388 -0.000481 -0.000151 0.000000 > 451 Si c 0.001156 -0.001259 0.001148 0.000000 > 452 Si c 0.001171 -0.000668 0.001454 0.000000 > 453 Si c 0.004805 0.001421 -0.001619 0.000000 > 454 Si c -0.001198 -0.000385 0.000275 0.000000 > 455 Si c 0.001927 0.000285 -0.000790 0.000000 > 456 Si c 0.000349 0.001674 -0.000204 0.000000 > 457 Si c 0.001818 0.002046 -0.000317 0.000000 > 458 Si c 0.000110 0.000515 0.000973 0.000000 > 459 Si c 0.000069 0.000690 -0.000991 0.000000 > 460 Si c 0.001564 0.000303 0.000657 0.000000 > 461 Si c 0.000474 0.000681 -0.003130 0.000000 > 462 Si c 0.001914 0.001678 -0.000860 0.000000 > 463 Si c 0.002405 -0.000099 -0.000302 0.000000 > 464 Si c 0.000290 0.001498 -0.001397 0.000000 > 465 Si c 0.000835 -0.001812 0.000097 0.000000 > 466 Si c 0.000814 -0.000805 -0.000503 0.000000 > 467 Si c 0.002001 0.001868 0.000284 0.000000 > 468 Si c 0.001457 0.000563 -0.001372 0.000000 > 469 Si c 0.001286 -0.000968 0.001196 0.000000 > 470 Si c 0.001376 -0.000211 -0.000911 0.000000 > 471 Si c 0.000576 -0.000046 -0.000761 0.000000 > 472 Si c 0.000114 -0.000519 -0.000682 0.000000 > 473 Si c 0.001627 0.000512 -0.000423 0.000000 > 474 Si c -0.002454 0.008857 0.007325 0.000000 > 475 Si c 0.001370 0.001308 -0.000943 0.000000 > 476 Si c 0.001230 -0.001449 -0.001387 0.000000 > 477 Si c 0.000085 0.000810 -0.000412 0.000000 > 478 Si c 0.000165 0.001369 -0.001256 0.000000 > 479 Si c 0.001764 -0.001160 -0.000231 0.000000 > 480 Si c -0.000235 -0.000252 -0.001258 0.000000 > 481 Si c 0.001241 0.000571 0.000614 0.000000 > 482 Si c 0.001468 -0.001467 0.000480 0.000000 > 483 Si c 0.002522 0.002435 0.001232 0.000000 > 484 Si c -0.000857 -0.000461 -0.000062 0.000000 > 485 Si c 0.001197 -0.000077 0.000898 0.000000 > 486 Si c 0.001397 0.001541 -0.003335 0.000000 > 487 Si c 0.000960 0.001598 -0.000686 0.000000 > 488 Si c 0.002018 0.000966 0.000325 0.000000 > 489 Si c 0.002070 0.001539 0.001162 0.000000 > 490 Si c 0.001018 0.002647 -0.001456 0.000000 > 491 Si c 0.001393 -0.002082 -0.002446 0.000000 > 492 Si c 0.000078 0.000307 -0.000432 0.000000 > 493 Si c 0.001690 0.001453 -0.003258 0.000000 > 494 Si c 0.003369 0.000730 -0.001636 0.000000 > 495 Si c -0.000503 -0.000314 -0.000524 0.000000 > 496 Si c 0.001169 0.001719 -0.000656 0.000000 > 497 Si c 0.001629 0.001766 -0.001698 0.000000 > 498 Si c -0.000081 0.000101 0.000687 0.000000 > 499 Si c 0.001710 0.000351 0.000932 0.000000 > 500 Si c 0.001314 0.002828 0.000783 0.000000 > 501 Si c 0.000259 0.000051 -0.001400 0.000000 > 502 Si c 0.001273 0.001240 -0.000758 0.000000 > 503 Si c -0.000255 0.001087 -0.000014 0.000000 > 504 Si c -0.001682 -0.000329 -0.000200 0.000000 > 505 Si c 0.001859 -0.000981 0.000163 0.000000 > 506 Si c -0.000267 -0.003164 -0.000965 0.000000 > 507 Si c -0.000928 -0.001395 -0.000423 0.000000 > 508 Si c 0.000134 0.001510 -0.001452 0.000000 > 509 Si c 0.001229 -0.000508 0.001005 0.000000 > 510 Si c 0.000972 -0.000129 0.000863 0.000000 > 511 Si c 0.001171 -0.000153 -0.001479 0.000000 > 512 Si c 0.002671 0.000570 0.000808 0.000000 > 513 Si c 0.002281 0.001559 -0.001906 0.000000 > 514 Si c 0.002499 -0.001047 0.001080 0.000000 > 515 Si c -0.000529 -0.000247 -0.001088 0.000000 > 516 Si c 0.001335 -0.002080 0.000558 0.000000 > 517 Si c 0.000392 0.000366 -0.001770 0.000000 > 518 Si c 0.000482 0.000704 -0.001436 0.000000 > 519 Si c -0.000139 -0.002362 -0.001265 0.000000 > 520 Si c 0.002669 0.000543 -0.000667 0.000000 > 521 Si c 0.000091 0.000460 -0.002334 0.000000 > 522 Si c -0.000126 -0.000653 -0.002479 0.000000 > 523 Si c 0.003012 0.000067 0.001205 0.000000 > 524 Si c 0.003037 0.000558 -0.000040 0.000000 > 525 Si c 0.004607 0.000494 -0.000451 0.000000 > 526 Si c 0.000213 0.000974 -0.001168 0.000000 > 527 Si c 0.001004 -0.001976 -0.001781 0.000000 > 528 Si c 0.001115 0.000825 0.001701 0.000000 > 529 Si c -0.001012 0.002240 -0.001408 0.000000 > 530 Si c 0.000152 -0.001650 0.000262 0.000000 > 531 Si c 0.001407 -0.000249 -0.001045 0.000000 > 532 Si c 0.001867 -0.000576 -0.002551 0.000000 > 533 Si c 0.000984 0.002347 -0.000919 0.000000 > 534 Si c 0.002644 0.000697 -0.001268 0.000000 > 535 Si c -0.000189 0.001104 -0.000501 0.000000 > 536 Si c 0.001959 -0.003053 -0.002751 0.000000 > 537 Si c 0.001820 0.000590 -0.000289 0.000000 > 538 Si c 0.000247 -0.000552 -0.000731 0.000000 > 539 Si c 0.001767 0.000884 -0.001987 0.000000 > 540 Si c 0.001728 0.001609 0.000216 0.000000 > 541 Si c 0.002806 -0.000603 0.001068 0.000000 > 542 Si c 0.001143 0.001295 0.000557 0.000000 > 543 Si c 0.001066 -0.002520 0.001838 0.000000 > 544 Si c -0.000212 0.000480 -0.001709 0.000000 > 545 Si c 0.001266 0.001889 -0.000406 0.000000 > 546 Si c 0.002080 0.001213 -0.001318 0.000000 > 547 Si c 0.001204 0.000291 -0.000825 0.000000 > 548 Si c 0.002773 -0.001216 0.000542 0.000000 > 549 Si c 0.000506 -0.000185 0.000583 0.000000 > 550 Si c 0.001330 0.001303 -0.000843 0.000000 > 551 Si c 0.002368 0.000994 -0.000998 0.000000 > 552 Si c 0.001573 -0.001709 -0.003726 0.000000 > 553 Si c -0.000367 -0.000552 0.002276 0.000000 > 554 Si c -0.001618 -0.000041 -0.003385 0.000000 > 555 Si c 0.000834 0.001012 -0.000375 0.000000 > 556 Si c -0.000711 0.001214 0.000858 0.000000 > 557 Si c 0.000681 0.000748 -0.002165 0.000000 > 558 Si c 0.000405 -0.001883 0.000080 0.000000 > 559 Si c 0.000480 -0.000505 0.000098 0.000000 > 560 Si c 0.001498 0.000514 -0.001331 0.000000 > 561 Si c 0.001008 0.000737 -0.001710 0.000000 > 562 Si c 0.000038 0.001111 -0.001092 0.000000 > 563 Si c 0.001754 0.000678 0.002344 0.000000 > 564 Si c 0.001231 -0.000775 0.000748 0.000000 > 565 Si c 0.001727 -0.000118 0.001729 0.000000 > 566 Si c 0.001797 -0.000143 0.000338 0.000000 > 567 Si c 0.001738 0.000278 0.000417 0.000000 > 568 Si c 0.000887 0.001537 -0.000933 0.000000 > 569 Si c 0.002169 -0.000629 -0.000612 0.000000 > 570 Si c 0.000453 0.003720 -0.000240 0.000000 > 571 Si c 0.001379 -0.001202 -0.000246 0.000000 > 572 Si c -0.000426 0.001245 -0.000545 0.000000 > 573 Si c 0.002474 0.001297 -0.001435 0.000000 > 574 Si c 0.000302 -0.001969 0.000550 0.000000 > 575 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 -0.001796 0.000000 > 597 Si c 0.002522 0.000450 -0.000300 0.000000 > 598 Si c 0.000260 0.002302 -0.003248 0.000000 > 599 Si c 0.000945 -0.001003 -0.000647 0.000000 > 600 Si c 0.000671 0.000035 0.000533 0.000000 > 601 Si c 0.000582 -0.001557 -0.002363 0.000000 > 602 Si c 0.000927 -0.000839 -0.001831 0.000000 > 603 Si c 0.001331 0.000431 0.000455 0.000000 > 604 Si c 0.003146 -0.000263 -0.000290 0.000000 > 605 Si c 0.000252 -0.000204 0.000671 0.000000 > 606 Si c 0.000367 0.001015 0.000353 0.000000 > 607 Si c 0.004061 0.001950 -0.001101 0.000000 > 608 Si c 0.000168 -0.001458 -0.000508 0.000000 > 609 Si c 0.000789 0.002115 -0.000983 0.000000 > 610 Si c 0.001421 0.001194 -0.001053 0.000000 > 611 Si c 0.002805 0.001282 -0.000507 0.000000 > 612 Si c 0.003893 0.000975 0.000399 0.000000 > 613 Si c 0.000396 -0.001060 0.001821 0.000000 > 614 Si c 0.002522 -0.000459 -0.000043 0.000000 > 615 Si c -0.001937 -0.000200 -0.000028 0.000000 > 616 Si c 0.000585 0.000262 -0.000575 0.000000 > 617 Si c 0.000262 0.000642 0.001232 0.000000 > 618 Si c 0.000340 -0.000033 -0.000646 0.000000 > 619 Si c 0.000450 -0.000800 0.000635 0.000000 > 620 Si c -0.000487 0.000862 -0.000691 0.000000 > 621 Si c -0.000526 0.000887 -0.003336 0.000000 > 622 Si c 0.002233 0.001106 -0.002549 0.000000 > 623 Si c 0.002160 0.000757 0.000490 0.000000 > 624 Si c 0.002167 0.000048 -0.000642 0.000000 > 625 Si c 0.001092 0.002019 -0.000962 0.000000 > 626 Si c 0.000780 0.000670 -0.000920 0.000000 > 627 Si c 0.002204 0.001641 -0.000538 0.000000 > 628 Si c 0.001196 0.003386 -0.002448 0.000000 > 629 Si c -0.000146 0.000445 -0.000446 0.000000 > 630 Si c -0.000260 -0.001348 0.000387 0.000000 > 631 Si c 0.001534 0.001429 -0.001013 0.000000 > 632 Si c -0.001323 0.003415 0.001901 0.000000 > 633 Si c 0.002074 -0.000428 -0.000065 0.000000 > 634 Si c 0.000038 0.000889 0.002549 0.000000 > 635 Si c 0.002145 0.000590 0.001598 0.000000 > 636 Si c 0.001710 0.001169 -0.000578 0.000000 > 637 Si c 0.002431 0.001001 -0.001845 0.000000 > 638 Si c -0.000366 0.001108 0.000453 0.000000 > 639 Si c -0.000161 -0.000246 0.001024 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 = 384.6596 seconds > > > Peak dynamic memory used = 147.83 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of real space energy and derivatives 0.4162 > Calculation of three-body energy and derivatives 1.6463 > Calculation of phonons 371.9809 > Calculation of scattering 0.0000 > -------------------------------------------------------------------------------- > Total CPU time 384.6596 > -------------------------------------------------------------------------------- > 1128,1130c5697 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example52.res 1133c5700 < Program terminated by processor 0 in methodok --- > Job Finished at 15:12.21 11th September 2013 example53.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.2 * Last modified = 7th October 2013 * 16d15 < * conjugate - use conjugate gradients minimiser * 19c18 < Job Started at 16:42.51 21st December 2016 --- > Job Started at 15:59.19 7th October 2013 21c20 < Number of CPUs = 16 --- > Number of CPUs = 1 23c22 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 139a139,863 > ******************************************************************************** > * 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: 0.006 > ** Hessian calculated ** > Cycle: 1 Energy: -386.222886 Gnorm: 0.313181 CPU: 0.009 > Cycle: 2 Energy: -386.224259 Gnorm: 0.115989 CPU: 0.013 > Cycle: 3 Energy: -386.224931 Gnorm: 0.030540 CPU: 0.016 > Cycle: 4 Energy: -386.224950 Gnorm: 0.002409 CPU: 0.019 > > > **** 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) = -108.17585089 eV > Monopole - monopole (recip)= -384.85932650 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 : > > K direction for n-a correction at gamma = 1.00000 1.00000 1.00000 > > 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 146.6617 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 0.373398 0.105280 0.072884 -0.049408 0.085578 -0.261790 > 1 y -0.115277 0.374203 0.050053 0.104343 0.060242 -0.000000 > 1 z 0.055742 0.068631 -0.384713 -0.028339 -0.016362 0.000000 > 2 x 0.373398 0.105280 0.072884 0.115068 -0.009382 0.130896 > 2 y -0.115277 0.374203 0.050053 0.009382 -0.104234 -0.226717 > 2 z 0.055742 0.068631 -0.384713 0.028340 -0.016362 0.000000 > 3 x 0.373398 0.105280 0.072884 -0.049408 -0.104343 0.130895 > 3 y -0.115277 0.374203 0.050053 -0.085578 0.060243 0.226717 > 3 z 0.055742 0.068631 -0.384713 -0.000000 0.032724 0.000000 > 4 x 0.281810 0.079456 0.055007 -0.161068 0.197783 -0.058457 > 4 y -0.087001 0.282417 0.037776 0.071634 0.350853 0.291810 > 4 z 0.042070 0.051797 -0.290350 0.123282 0.334913 0.209353 > 5 x 0.281810 0.079456 0.055007 0.339534 0.217389 -0.223486 > 5 y -0.087001 0.282417 0.037776 0.091240 -0.149749 -0.196530 > 5 z 0.042070 0.051797 -0.290350 -0.351685 -0.060691 0.209353 > 6 x 0.281810 0.079456 0.055007 0.106212 -0.225949 0.281943 > 6 y -0.087001 0.282417 0.037776 -0.352097 0.083573 -0.095280 > 6 z 0.042070 0.051797 -0.290350 0.228402 -0.274222 0.209353 > 7 x 0.281810 0.079456 0.055007 -0.090751 0.238381 -0.058458 > 7 y -0.087001 0.282417 0.037776 0.339667 -0.113389 -0.291811 > 7 z 0.042070 0.051797 -0.290350 0.351686 -0.060690 -0.209354 > 8 x 0.281810 0.079456 0.055007 -0.358032 -0.185352 -0.223487 > 8 y -0.087001 0.282417 0.037776 -0.084067 0.153892 0.196531 > 8 z 0.042070 0.051797 -0.290350 -0.228403 -0.274224 -0.209354 > 9 x 0.281810 0.079456 0.055007 0.142572 -0.204957 0.281945 > 9 y -0.087001 0.282417 0.037776 -0.103672 -0.346713 0.095280 > 9 z 0.042070 0.051797 -0.290350 -0.123284 0.334915 -0.209354 > > > Frequency 271.5111 274.9174 332.1997 339.7305 398.1175 401.8669 > 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 0.0167 0.0000 0.0000 1.5081 0.4980 > > 1 x 0.007613 0.013186 0.000014 0.396741 -0.061614 -0.106714 > 1 y -0.135090 0.078002 -0.062577 0.000003 0.275259 -0.158926 > 1 z 0.168105 -0.097066 0.187575 -0.000006 0.182552 -0.105401 > 2 x -0.120803 -0.060948 0.054186 -0.198373 0.269190 0.084269 > 2 y -0.060956 -0.050415 0.031300 0.343587 0.084277 0.171878 > 2 z -0.168114 -0.097051 0.187575 -0.000006 -0.182556 -0.105394 > 3 x 0.007607 -0.135093 -0.054200 -0.198368 -0.061608 0.275263 > 3 y 0.013189 0.077995 0.031276 -0.343589 -0.106717 -0.158920 > 3 z 0.000009 0.194116 0.187575 -0.000006 0.000004 0.210795 > 4 x 0.347604 -0.313215 -0.206828 0.187820 -0.301652 -0.045620 > 4 y 0.195342 -0.043042 -0.298149 0.055864 0.109874 0.067494 > 4 z 0.165641 0.125820 -0.124261 0.222650 0.251906 0.282579 > 5 x 0.339394 0.200082 0.361619 -0.142289 -0.058702 -0.030393 > 5 y -0.317955 -0.051252 -0.030044 0.134725 0.094647 0.310443 > 5 z 0.026143 -0.206360 -0.124261 0.222650 0.118767 -0.359446 > 6 x -0.101029 -0.063677 -0.154791 -0.045530 -0.193364 0.172394 > 6 y -0.054197 -0.491675 0.328193 -0.190589 -0.108140 0.175781 > 6 z -0.191784 0.080540 -0.124261 0.222650 -0.370673 0.076868 > 7 x -0.445042 0.144464 0.206839 0.187805 0.111308 -0.284054 > 7 y 0.134932 -0.147661 -0.298152 -0.055844 -0.003522 -0.128899 > 7 z -0.026161 -0.206356 -0.124276 -0.222643 -0.118785 -0.359443 > 8 x 0.003612 0.393963 -0.361627 -0.142265 0.003028 -0.066038 > 8 y -0.114567 0.300993 -0.030052 -0.134722 -0.221539 -0.237180 > 8 z 0.191790 0.080522 -0.124276 -0.222643 0.370679 0.076851 > 9 x -0.004642 -0.119332 0.154787 -0.045541 0.245975 -0.081273 > 9 y 0.398729 0.292739 0.328204 0.190566 -0.206304 0.005768 > 9 z -0.165629 0.125834 -0.124276 -0.222643 -0.251894 0.282592 > > > Frequency 440.4129 467.7397 484.0498 527.2841 718.7582 720.7408 > 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 0.0419 0.0000 0.0000 0.0056 0.0167 > > 1 x 0.190385 0.109919 -0.173791 -0.000001 0.097924 -0.056539 > 1 y -0.141537 0.245153 0.000001 -0.132049 0.103105 0.178576 > 1 z -0.083897 0.145319 -0.000001 0.220415 -0.299593 -0.518901 > 2 x 0.217771 0.157348 0.086895 0.114358 -0.040324 0.182922 > 2 y -0.094108 0.217768 -0.150507 0.066024 -0.136356 0.040328 > 2 z -0.083902 -0.145317 -0.000001 0.220415 -0.299585 0.518906 > 3 x 0.245152 0.109917 0.086896 -0.114357 -0.178579 -0.056534 > 3 y -0.141539 0.190386 0.150507 0.066025 0.103100 -0.097927 > 3 z 0.167799 -0.000002 -0.000001 0.220415 0.599178 -0.000005 > 4 x -0.249794 -0.021943 0.340263 0.325109 0.194045 -0.011202 > 4 y -0.147785 -0.207586 0.103710 -0.081478 -0.146954 0.214116 > 4 z 0.161763 -0.317880 -0.158204 -0.146027 -0.044123 -0.137867 > 5 x -0.291632 0.123630 -0.259946 -0.091993 -0.170858 0.063723 > 5 y -0.002213 -0.165747 0.242821 0.322292 -0.221879 -0.150787 > 5 z 0.194411 0.299031 -0.158204 -0.146027 -0.097335 0.107145 > 6 x -0.144643 0.087077 -0.080316 -0.233117 -0.053293 -0.289755 > 6 y -0.038766 -0.312736 -0.346531 -0.240814 0.131599 -0.033223 > 6 z -0.356174 0.018849 -0.158204 -0.146027 0.141458 0.030722 > 7 x -0.143900 -0.205355 0.340269 -0.325105 0.106719 -0.162449 > 7 y 0.253667 0.024192 -0.103709 -0.081480 0.258905 -0.020215 > 7 z 0.194408 -0.299029 0.158205 -0.146023 -0.097338 -0.107139 > 8 x -0.038751 -0.314375 -0.259949 0.091989 -0.140610 0.116109 > 8 y 0.144647 -0.080957 -0.242827 0.322289 -0.019653 -0.267545 > 8 z -0.356171 -0.018848 0.158205 -0.146023 0.141454 -0.030727 > 9 x 0.003089 -0.168803 -0.080320 0.233116 0.224293 0.191024 > 9 y 0.290219 -0.122797 0.346536 -0.240809 -0.094568 0.097358 > 9 z 0.161763 0.317877 0.158205 -0.146023 -0.044117 0.137866 > > > Frequency 818.1818 823.8701 835.6561 888.3889 888.4996 901.3241 > 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 0.6510 0.0000 0.0995 0.2940 > > 1 x -0.000006 -0.320608 0.555349 0.277835 0.100002 0.057720 > 1 y -0.500364 0.250329 0.144529 -0.000019 -0.193006 0.334261 > 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 -0.152519 -0.553192 0.240621 0.009896 0.217148 > 2 z -0.197637 -0.135946 0.078491 0.000001 -0.061646 -0.106783 > 3 x -0.433325 -0.320624 -0.250320 -0.138933 0.334277 0.057747 > 3 y 0.250187 -0.555340 0.144546 -0.240603 -0.192979 0.099985 > 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 -0.109648 0.219630 0.018940 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 0.280489 -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 1007.2788 1017.0432 1114.0069 > 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 0.0039 > > 1 x 0.000007 -0.001985 0.003442 > 1 y 0.248227 0.108792 0.062813 > 1 z -0.233846 -0.342562 -0.197776 > 2 x -0.214974 0.095212 -0.052676 > 2 y -0.124108 0.052675 -0.034385 > 2 z -0.233846 0.342560 -0.197779 > 3 x 0.214967 -0.001986 -0.108792 > 3 y -0.124119 -0.003441 0.062813 > 3 z -0.233846 0.000002 0.395556 > 4 x 0.134699 0.144612 -0.040442 > 4 y -0.257619 -0.313681 0.167465 > 4 z 0.154917 0.271102 -0.157212 > 5 x 0.155755 0.008412 0.235046 > 5 y 0.245462 -0.038193 0.303665 > 5 z 0.154917 0.000599 0.313387 > 6 x -0.290454 0.315091 0.215255 > 6 y 0.012157 -0.057984 -0.003014 > 6 z 0.154917 -0.271701 -0.156175 > 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 -0.184908 > 8 z 0.154929 0.271705 -0.156176 > 9 x 0.290467 -0.343963 -0.165253 > 9 y 0.012160 -0.031604 -0.048710 > 9 z 0.154929 -0.271105 -0.157216 > > > -------------------------------------------------------------------------------- > Phonon properties (per mole of unit cells): Temperature = 0.000 K > -------------------------------------------------------------------------------- > Zero point energy = 0.880075 eV > -------------------------------------------------------------------------------- > > Time to end of optimisation = 0.0439 seconds > > > Peak dynamic memory used = 0.72 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0026 > Calculation of reciprocal space energy using symmetry 0.0021 > Calculation of real space energy and derivatives 0.0101 > Calculation of real space energy using symmetry 0.0145 > Calculation of three-body energy and derivatives 0.0025 > Calculation of phonons 0.0059 > Calculation of scattering 0.0000 > Symmetry generation of equivalent positions 0.0003 > -------------------------------------------------------------------------------- > Total CPU time 0.0439 > -------------------------------------------------------------------------------- > 141,143c865 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Dump file written as example53.res 146c868 < Program terminated by processor 0 in methodok --- > Job Finished at 15:59.19 7th October 2013 example54.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.2.0 * Last modified = 16th January 2014 * 17c17 < Job Started at 16:43.02 21st December 2016 --- > Job Started at 18:24.14 22nd January 2014 19c19 < Number of CPUs = 16 --- > Number of CPUs = 1 21c21 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 168,179c168,179 < Cycle: 0 Energy: -22.441521 Gnorm: 1.378616 CPU: 0.281 < Cycle: 1 Energy: -24.967742 Gnorm: 0.786818 CPU: 0.283 < Cycle: 2 Energy: -25.890160 Gnorm: 0.268612 CPU: 0.284 < Cycle: 3 Energy: -26.085415 Gnorm: 0.200685 CPU: 0.284 < Cycle: 4 Energy: -26.393591 Gnorm: 0.217267 CPU: 0.285 < Cycle: 5 Energy: -26.443941 Gnorm: 0.177891 CPU: 0.286 < Cycle: 6 Energy: -26.479845 Gnorm: 0.067925 CPU: 0.286 < Cycle: 7 Energy: -26.492501 Gnorm: 0.020137 CPU: 0.287 < Cycle: 8 Energy: -26.493506 Gnorm: 0.009087 CPU: 0.287 < Cycle: 9 Energy: -26.494006 Gnorm: 0.007113 CPU: 0.288 < Cycle: 10 Energy: -26.494260 Gnorm: 0.004084 CPU: 0.288 < Cycle: 11 Energy: -26.494291 Gnorm: 0.000253 CPU: 0.289 --- > Cycle: 0 Energy: -22.441521 Gnorm: 1.378616 CPU: 0.007 > Cycle: 1 Energy: -24.967742 Gnorm: 0.786818 CPU: 0.010 > Cycle: 2 Energy: -25.890160 Gnorm: 0.268612 CPU: 0.010 > Cycle: 3 Energy: -26.085415 Gnorm: 0.200685 CPU: 0.010 > Cycle: 4 Energy: -26.393591 Gnorm: 0.217267 CPU: 0.011 > Cycle: 5 Energy: -26.443941 Gnorm: 0.177891 CPU: 0.012 > Cycle: 6 Energy: -26.479845 Gnorm: 0.067925 CPU: 0.013 > Cycle: 7 Energy: -26.492501 Gnorm: 0.020137 CPU: 0.013 > Cycle: 8 Energy: -26.493506 Gnorm: 0.009087 CPU: 0.014 > Cycle: 9 Energy: -26.494006 Gnorm: 0.007113 CPU: 0.014 > Cycle: 10 Energy: -26.494260 Gnorm: 0.004084 CPU: 0.015 > Cycle: 11 Energy: -26.494291 Gnorm: 0.000253 CPU: 0.016 277c277 < Time to end of optimisation = 0.2912 seconds --- > Time to end of optimisation = 0.0167 seconds 288,290c288,289 < Calculation of reaxFF energy and derivatives 0.1252 < Electronegativity equalisation 0.0162 < Global summation overhead 0.1624 --- > Calculation of reaxFF energy and derivatives 0.0094 > Electronegativity equalisation 0.0004 292c291 < Total CPU time 0.2915 --- > Total CPU time 0.0167 296c295 < Job Finished at 16:43.03 21st December 2016 --- > Job Finished at 18:24.14 22nd January 2014 example55.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.3.0 * Last modified = 9th September 2014 * 14d13 < * conjugate - use conjugate gradients minimiser * 17c16 < Job Started at 16:43.14 21st December 2016 --- > Job Started at 15:59.40 9th September 2014 19c18 < Number of CPUs = 16 --- > Number of CPUs = 1 21c20 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 112,114c111 < Maximum range for interatomic potentials = 8.000000 Angstroms < < Taper potentials to zero over 8.0000 Angstroms using M-D-F --- > Maximum range for interatomic potentials = 100000.000000 Angstroms 123,125c120,122 < 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 --- > Cu c Cu c Baskes 3.54 0.940 0.00 0.000 4.000 > 5.15 2.55 12.0 > 1.00 0.500E-01 0.00 167a165,357 > ******************************************************************************** > * 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: 0.015 > Cycle: 1 Energy: -3.503098 Gnorm: 2.849277 CPU: 0.020 > Cycle: 2 Energy: -3.539835 Gnorm: 0.177086 CPU: 0.023 > Cycle: 3 Energy: -3.540000 Gnorm: 0.000468 CPU: 0.026 > > > **** 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 > ------------------------------------------------------------------------------- 169,171c359,416 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > > 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 = 0.0757 seconds > > > Peak dynamic memory used = 0.50 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of real space energy and derivatives 0.0225 > Calculation of real space energy using symmetry 0.0128 > Calculation of many-body energy and derivatives 0.0257 > Symmetry generation of equivalent positions 0.0069 > -------------------------------------------------------------------------------- > Total CPU time 0.0758 > -------------------------------------------------------------------------------- 174c419 < Program terminated by processor 0 in methodok --- > Job Finished at 15:59.40 9th September 2014 example56.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.3.0 * Last modified = 15th September 2014 * 12d11 < * conjugate - use conjugate gradients minimiser * 15c14 < Job Started at 16:43.26 21st December 2016 --- > Job Started at 08:33.12 16th September 2014 17c16 < Number of CPUs = 16 --- > Number of CPUs = 1 19c18 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 122c121 < Time to end of gradients = 0.1469 seconds --- > Time to end of gradients = 0.0029 seconds 133d131 < Global summation overhead 0.0965 135c133 < Total CPU time 0.1472 --- > Total CPU time 0.0029 139c137 < Job Finished at 16:43.26 21st December 2016 --- > Job Finished at 08:33.12 16th September 2014 example5.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 12d11 < * conjugate - use conjugate gradients minimiser * 16c15 < Job Started at 16:43.37 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 18c17 < Number of CPUs = 16 --- > Number of CPUs = 1 20c19 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 187a187,192 > ******************************************************************************** > * Output for configuration 1 * > ******************************************************************************** > > > Components of energy : 189,191c194,496 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > -------------------------------------------------------------------------------- > 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 |************************************************************ 0.063 > 351.01841 |*************** 0.016 > 363.55478 |**************************************** 0.042 > 376.09115 |************************************************************ 0.063 > 388.62752 |************************* 0.026 > 401.16389 |********************************************* 0.047 > 413.70026 |************************************************************ 0.063 > 426.23664 |************************************************************ 0.063 > 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 = 0.1942 seconds > > > Peak dynamic memory used = 0.55 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0905 > Calculation of real space energy and derivatives 0.0912 > Calculation of phonons 0.1879 > Calculation of scattering 0.0000 > Calculation of matrix inversion 0.0004 > -------------------------------------------------------------------------------- > Total CPU time 0.1942 > -------------------------------------------------------------------------------- 194c499 < Program terminated by processor 0 in methodok --- > Job Finished at 09:00.37 29th July 2013 example6.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15d14 < * conjugate - use conjugate gradients minimiser * 21c20 < Job Started at 16:43.49 21st December 2016 --- > Job Started at 09:00.37 29th July 2013 23c22 < Number of CPUs = 16 --- > Number of CPUs = 1 25c24 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 134a134,388 > ******************************************************************************** > * 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: 0.005 > ** 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 = 0.0108 seconds > > ******************************************************************************** > * Defect calculation for configuration 1 : * > ******************************************************************************** 136,138c390,678 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > 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: 0.020 > ** Hessian calculated ** > Cycle: 1 Defect Energy: 14.895717 Gnorm: 0.720784 CPU: 0.025 > Cycle: 2 Defect Energy: 14.895680 Gnorm: 0.508714 CPU: 0.027 > Cycle: 3 Defect Energy: 14.896232 Gnorm: 0.356228 CPU: 0.028 > Cycle: 4 Defect Energy: 14.896898 Gnorm: 0.249399 CPU: 0.029 > Cycle: 5 Defect Energy: 14.897501 Gnorm: 0.174598 CPU: 0.030 > Cycle: 6 Defect Energy: 14.897989 Gnorm: 0.122227 CPU: 0.032 > Cycle: 7 Defect Energy: 14.898364 Gnorm: 0.085563 CPU: 0.033 > Cycle: 8 Defect Energy: 14.898643 Gnorm: 0.059897 CPU: 0.034 > Cycle: 9 Defect Energy: 14.898846 Gnorm: 0.041929 CPU: 0.035 > Cycle: 10 Defect Energy: 14.898992 Gnorm: 0.029351 CPU: 0.037 > ** Hessian calculated ** > Cycle: 11 Defect Energy: 14.899096 Gnorm: 0.020545 CPU: 0.040 > Cycle: 12 Defect Energy: 14.899169 Gnorm: 0.014382 CPU: 0.041 > Cycle: 13 Defect Energy: 14.899222 Gnorm: 0.010067 CPU: 0.042 > Cycle: 14 Defect Energy: 14.899258 Gnorm: 0.007047 CPU: 0.044 > Cycle: 15 Defect Energy: 14.899284 Gnorm: 0.004933 CPU: 0.045 > Cycle: 16 Defect Energy: 14.899302 Gnorm: 0.003453 CPU: 0.047 > Cycle: 17 Defect Energy: 14.899315 Gnorm: 0.002417 CPU: 0.048 > Cycle: 18 Defect Energy: 14.899324 Gnorm: 0.001692 CPU: 0.049 > Cycle: 19 Defect Energy: 14.899330 Gnorm: 0.001184 CPU: 0.052 > > > **** 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 = 0.0543 seconds > > > Peak dynamic memory used = 1.15 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0001 > Calculation of reciprocal space energy using symmetry 0.0002 > Calculation of real space energy and derivatives 0.0009 > Calculation of real space energy using symmetry 0.0046 > Calculation for region 1 energy and derivatives (2-b) 0.0202 > Calculation for region 2a energy 0.0181 > Symmetry generation of equivalent positions 0.0013 > -------------------------------------------------------------------------------- > Total CPU time 0.0546 > -------------------------------------------------------------------------------- 141c681 < Program terminated by processor 0 in methodok --- > Job Finished at 09:00.37 29th July 2013 example7a.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 16d15 < * conjugate - use conjugate gradients minimiser * 22a22 > Job Started at 09:00.37 29th July 2013 24,26c24 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : RFO keyword cannot be used with conjugate gradients < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > Number of CPUs = 1 27a26 > Host name = M-A0002884.local 29c28,779 < Program terminated by processor 0 in outkey --- > > 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 = 0.0062 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: 0.068 > ** Hessian has wrong structure > ** Imaginary eigenvectors = 2 > Cycle: 1 Defect Energy: 35.955049 Gnorm: 0.238118 CPU: 0.276 > ** Hessian has wrong structure > ** Imaginary eigenvectors = 2 > Cycle: 2 Defect Energy: 31.062266 Gnorm: 0.158269 CPU: 0.534 > ** Hessian has required structure > Cycle: 3 Defect Energy: 29.260230 Gnorm: 0.115008 CPU: 0.614 > ** Hessian has required structure > Cycle: 4 Defect Energy: 28.150040 Gnorm: 0.082865 CPU: 0.693 > ** Hessian has required structure > Cycle: 5 Defect Energy: 27.495947 Gnorm: 0.059237 CPU: 0.771 > ** Hessian has required structure > Cycle: 6 Defect Energy: 27.137082 Gnorm: 0.042069 CPU: 0.849 > ** Hessian has required structure > Cycle: 7 Defect Energy: 26.948597 Gnorm: 0.029723 CPU: 0.929 > ** Hessian has required structure > Cycle: 8 Defect Energy: 26.860002 Gnorm: 0.020930 CPU: 1.008 > ** Hessian has required structure > Cycle: 9 Defect Energy: 26.821259 Gnorm: 0.014706 CPU: 1.086 > ** Hessian has required structure > Cycle: 10 Defect Energy: 26.806677 Gnorm: 0.010320 CPU: 1.164 > ** Hessian has required structure > Cycle: 11 Defect Energy: 26.803025 Gnorm: 0.007236 CPU: 1.243 > ** Hessian has required structure > Cycle: 12 Defect Energy: 26.803994 Gnorm: 0.005071 CPU: 1.323 > ** Hessian has required structure > Cycle: 13 Defect Energy: 26.806265 Gnorm: 0.003553 CPU: 1.402 > ** Hessian has required structure > Cycle: 14 Defect Energy: 26.808707 Gnorm: 0.002488 CPU: 1.479 > ** Hessian has required structure > Cycle: 15 Defect Energy: 26.810840 Gnorm: 0.001742 CPU: 1.557 > ** Hessian has required structure > Cycle: 16 Defect Energy: 26.812543 Gnorm: 0.001220 CPU: 1.636 > ** Hessian has required structure > Cycle: 17 Defect Energy: 26.813838 Gnorm: 0.000854 CPU: 1.714 > ** Hessian has required structure > Cycle: 18 Defect Energy: 26.814795 Gnorm: 0.000598 CPU: 1.791 > ** Hessian has required structure > Cycle: 19 Defect Energy: 26.815490 Gnorm: 0.000419 CPU: 1.869 > ** Hessian has required structure > Cycle: 20 Defect Energy: 26.815988 Gnorm: 0.000293 CPU: 1.947 > ** Hessian has required structure > Cycle: 21 Defect Energy: 26.816344 Gnorm: 0.000205 CPU: 2.026 > ** Hessian has required structure > Cycle: 22 Defect Energy: 26.816595 Gnorm: 0.000144 CPU: 2.104 > ** Hessian has required structure > Cycle: 23 Defect Energy: 26.816772 Gnorm: 0.000101 CPU: 2.182 > ** Hessian has required structure > Cycle: 24 Defect Energy: 26.816897 Gnorm: 0.000070 CPU: 2.260 > ** Hessian has required structure > Cycle: 25 Defect Energy: 26.816985 Gnorm: 0.000049 CPU: 2.343 > ** Hessian has required structure > Cycle: 26 Defect Energy: 26.817047 Gnorm: 0.000034 CPU: 2.421 > ** Hessian has required structure > Cycle: 27 Defect Energy: 26.817090 Gnorm: 0.000024 CPU: 2.498 > ** Hessian has required structure > Cycle: 28 Defect Energy: 26.817120 Gnorm: 0.000017 CPU: 2.577 > ** Hessian has required structure > Cycle: 29 Defect Energy: 26.817142 Gnorm: 0.000012 CPU: 2.655 > ** Hessian has required structure > Cycle: 30 Defect Energy: 26.817157 Gnorm: 0.000008 CPU: 2.733 > ** Hessian has required structure > Cycle: 31 Defect Energy: 26.817167 Gnorm: 0.000006 CPU: 2.811 > ** 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 = 2.8889 seconds > > > Peak dynamic memory used = 1.28 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0003 > Calculation of real space energy and derivatives 0.0021 > Calculation for region 1 energy and derivatives (2-b) 0.7691 > Calculation for region 2a energy 1.2724 > Calculation for region 2b energy 0.0071 > -------------------------------------------------------------------------------- > Total CPU time 2.8891 > -------------------------------------------------------------------------------- > > > Job Finished at 09:00.40 29th July 2013 example7b.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15d14 < * conjugate - use conjugate gradients minimiser * 21c20 < Job Started at 16:44.13 21st December 2016 --- > Job Started at 09:00.40 29th July 2013 23c22 < Number of CPUs = 16 --- > Number of CPUs = 1 25c24 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 121a121,422 > ******************************************************************************** > * 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 = 0.0078 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 : 123,125c424,656 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > -------------------------------------------------------------------------------- > 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: 0.037 > ** Hessian calculated ** > Cycle: 1 Defect Energy: 28.848076 Gnorm: 0.623628 CPU: 0.094 > ** Hessian calculated ** > Cycle: 2 Defect Energy: 26.942695 Gnorm: 0.126569 CPU: 0.145 > Cycle: 3 Defect Energy: 26.829430 Gnorm: 0.037940 CPU: 0.184 > Cycle: 4 Defect Energy: 26.823680 Gnorm: 0.027161 CPU: 0.193 > Cycle: 5 Defect Energy: 26.820384 Gnorm: 0.019215 CPU: 0.202 > Cycle: 6 Defect Energy: 26.818744 Gnorm: 0.013525 CPU: 0.211 > Cycle: 7 Defect Energy: 26.817929 Gnorm: 0.009524 CPU: 0.220 > Cycle: 8 Defect Energy: 26.817531 Gnorm: 0.006691 CPU: 0.229 > Cycle: 9 Defect Energy: 26.817341 Gnorm: 0.004697 CPU: 0.238 > Cycle: 10 Defect Energy: 26.817252 Gnorm: 0.003294 CPU: 0.247 > Cycle: 11 Defect Energy: 26.817212 Gnorm: 0.002309 CPU: 0.255 > ** Hessian calculated ** > Cycle: 12 Defect Energy: 26.817195 Gnorm: 0.001617 CPU: 0.275 > Cycle: 13 Defect Energy: 26.817189 Gnorm: 0.001133 CPU: 0.283 > Cycle: 14 Defect Energy: 26.817187 Gnorm: 0.000793 CPU: 0.292 > Cycle: 15 Defect Energy: 26.817187 Gnorm: 0.000555 CPU: 0.300 > Cycle: 16 Defect Energy: 26.817188 Gnorm: 0.000389 CPU: 0.309 > > > **** 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 = 0.3182 seconds > > > Peak dynamic memory used = 1.52 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0005 > Calculation of real space energy and derivatives 0.0030 > Calculation for region 1 energy and derivatives (2-b) 0.1235 > Calculation for region 2a energy 0.1749 > Calculation for region 2b energy 0.0042 > Calculation of matrix inversion 0.0002 > -------------------------------------------------------------------------------- > Total CPU time 0.3185 > -------------------------------------------------------------------------------- 128c659 < Program terminated by processor 0 in methodok --- > Job Finished at 09:00.41 29th July 2013 example8.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.1.0 * Last modified = 7th July 2013 * 15d14 < * conjugate - use conjugate gradients minimiser * 21c20 < Job Started at 16:44.25 21st December 2016 --- > Job Started at 09:00.41 29th July 2013 23c22 < Number of CPUs = 16 --- > Number of CPUs = 1 25c24 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 176a176,633 > ******************************************************************************** > * 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 = 0.0273 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: 0.080 > ** Hessian calculated ** > Cycle: 1 Defect Energy: 32.609412 Gnorm: 0.143857 CPU: 0.164 > Cycle: 2 Defect Energy: 31.365325 Gnorm: 0.012073 CPU: 0.232 > Cycle: 3 Defect Energy: 31.360972 Gnorm: 0.008205 CPU: 0.248 > Cycle: 4 Defect Energy: 31.359459 Gnorm: 0.005634 CPU: 0.265 > Cycle: 5 Defect Energy: 31.358841 Gnorm: 0.003932 CPU: 0.281 > Cycle: 6 Defect Energy: 31.358673 Gnorm: 0.002733 CPU: 0.298 > Cycle: 7 Defect Energy: 31.358614 Gnorm: 0.001915 CPU: 0.314 > Cycle: 8 Defect Energy: 31.358646 Gnorm: 0.001336 CPU: 0.330 > Cycle: 9 Defect Energy: 31.358673 Gnorm: 0.000937 CPU: 0.347 > Cycle: 10 Defect Energy: 31.358714 Gnorm: 0.000654 CPU: 0.363 > ** Hessian calculated ** > Cycle: 11 Defect Energy: 31.358744 Gnorm: 0.000458 CPU: 0.401 > Cycle: 12 Defect Energy: 31.358767 Gnorm: 0.000321 CPU: 0.418 > Cycle: 13 Defect Energy: 31.358785 Gnorm: 0.000224 CPU: 0.434 > Cycle: 14 Defect Energy: 31.358797 Gnorm: 0.000157 CPU: 0.450 > > > **** 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 = 0.4669 seconds > > > Peak dynamic memory used = 1.43 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0033 > Calculation of real space energy and derivatives 0.0171 > Calculation of molecules and connectivity 0.0006 > Calculation for region 1 energy and derivatives (2-b) 0.3105 > Calculation for region 1 energy and derivatives (3-b) 0.0026 > Calculation for region 2a energy 0.1135 > Calculation for region 2b energy 0.0091 > Calculation of matrix inversion 0.0004 > Symmetry generation of equivalent positions 0.0006 > -------------------------------------------------------------------------------- > Total CPU time 0.4672 > -------------------------------------------------------------------------------- > 178,180d634 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 181a636 > **** GULP has completed with 1 warning - beware! **** 183c638 < Program terminated by processor 0 in methodok --- > Job Finished at 09:00.41 29th July 2013 example9.diff 8c8 < * Version = 4.4.2 * Last modified = 20th June 2016 * --- > * Version = 4.3.0 * Last modified = 9th September 2014 * 16d15 < * conjugate - use conjugate gradients minimiser * 19c18 < Job Started at 16:44.36 21st December 2016 --- > Job Started at 16:39.25 9th September 2014 21c20 < Number of CPUs = 16 --- > Number of CPUs = 1 23c22 < Host name = sharc-node044.shef.ac.uk --- > Host name = M-A0002884.local 133,135c132,574 < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! < !! ERROR : second derivatives unavailable in parallel < !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --- > 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: 0.034 > ** Hessian calculated ** > Cycle: 1 Sum sqs: 16.022208 Gnorm: 272.751351 CPU: 0.078 > Cycle: 2 Sum sqs: 2.699450 Gnorm: 130.227962 CPU: 0.113 > Cycle: 3 Sum sqs: 2.112935 Gnorm: 3.384739 CPU: 0.148 > Cycle: 4 Sum sqs: 1.599788 Gnorm: 44.712756 CPU: 0.182 > Cycle: 5 Sum sqs: 1.193012 Gnorm: 49.321533 CPU: 0.220 > Cycle: 6 Sum sqs: 0.746543 Gnorm: 1.645042 CPU: 0.255 > Cycle: 7 Sum sqs: 0.746188 Gnorm: 0.634720 CPU: 0.290 > Cycle: 8 Sum sqs: 0.746168 Gnorm: 0.002566 CPU: 0.324 > > > **** 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 = 0.3281 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: 0.340 > ** Hessian calculated ** > Cycle: 1 Energy: -40.091500 Gnorm: 0.000069 CPU: 0.345 > > > **** Optimisation achieved **** > > > Final energy = -40.09150017 eV > Final Gnorm = 0.00000001 > > Components of energy : > > -------------------------------------------------------------------------------- > Interatomic potentials = 7.68070062 eV > Monopole - monopole (real) = -4.34023985 eV > Monopole - monopole (recip)= -43.43196094 eV > Monopole - monopole (total)= -47.77220079 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 = 0.3560 seconds > > > Peak dynamic memory used = 0.50 MB > > > Timing analysis for GULP : > > -------------------------------------------------------------------------------- > Task / Subroutine Time (Seconds) > -------------------------------------------------------------------------------- > Calculation of reciprocal space energy and derivatives 0.0184 > Calculation of reciprocal space energy using symmetry 0.0005 > Calculation of real space energy and derivatives 0.2194 > Calculation of real space energy using symmetry 0.0126 > Calculation of phonons 0.0017 > Calculation of scattering 0.0000 > Calculation of matrix inversion 0.0007 > Sum of squares for fitting 0.0782 > Symmetry generation of equivalent positions 0.0839 > -------------------------------------------------------------------------------- > Total CPU time 0.3560 > -------------------------------------------------------------------------------- > > > Dump file written as example9.grs 138c577 < Program terminated by processor 0 in methodok --- > Job Finished at 16:39.26 9th September 2014