cat /var/spool/sge/sharc-node044/active_jobs/2388.1/pe_hostfile sharc-node044.shef.ac.uk 1 all.q@sharc-node044.shef.ac.uk UNDEFINED sharc-node108.shef.ac.uk 15 all.q@sharc-node108.shef.ac.uk UNDEFINED ******************************************* mpirun -np 16 gulp < ./example10.gin | tee ./example10.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * molecule - molecule option activated, Coulomb subtract within molecule * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * example of a molecular crystal - urea * ******************************************************************************** Job Started at 16:29.41 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 16 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.550830 0.000000 0.000000 0.000019 5.550830 0.000000 0.000003 -0.000003 4.695612 Cell parameters (Angstroms/Degrees): a = 5.5508 alpha = 90.0000 b = 5.5508 beta = 90.0000 c = 4.6956 gamma = 89.9998 Initial cell volume = 144.679853 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.326000 0.38000 1.000000 2 C c 0.499999 * 0.000001 * 0.615026 * 0.38000 1.000000 3 O c 0.000000 * 0.500000 * 0.588166 * -0.38000 1.000000 4 O c 0.500000 * 1.000000 * 0.352857 * -0.38000 1.000000 5 N c 0.142932 * 0.642932 * 0.181010 * -0.83000 1.000000 6 N c 0.857068 * 0.357068 * 0.181010 * -0.83000 1.000000 7 N c 0.642933 * 0.857067 * 0.760014 * -0.83000 1.000000 8 N c 0.357068 * 0.142932 * 0.760013 * -0.83000 1.000000 9 H c 0.261677 * 0.761677 * 0.277315 * 0.41500 1.000000 10 H c 0.738323 * 0.238323 * 0.277315 * 0.41500 1.000000 11 H c 0.761678 * 0.738322 * 0.663710 * 0.41500 1.000000 12 H c 0.238322 * 0.261678 * 0.663710 * 0.41500 1.000000 13 H c 0.137859 * 0.637859 * 0.960432 * 0.41500 1.000000 14 H c 0.862141 * 0.362141 * 0.960432 * 0.41500 1.000000 15 H c 0.637858 * 0.862142 * 0.980591 * 0.41500 1.000000 16 H c 0.362141 * 0.137859 * 0.980592 * 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.380000 0.770 0.000 1.530 O Core 8 16.00 -0.380000 0.730 0.000 1.360 N Core 7 14.01 -0.830000 0.750 0.000 1.480 H Core 1 1.01 0.415000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.23 0.00 0.000 1.600 C c N c Morse 4.21 2.00 1.32 0.00 0.000 1.600 H c N c Morse 3.82 2.28 1.03 0.00 0.000 1.600 -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 40.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 40.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 40.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 40.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 40.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 40.000 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 0.00 0.00 0.00 1.60 1.60 3.00 N c H c C c 3.252 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.60 2.60 N c H c H c 2.862 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.40 2.30 C c N c N c 8.846 0.0000 0.0000 118.000 0.00 0.00 0.00 1.60 1.60 2.80 -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 1.40 1.40 1.30 0.00 N c C c N c H c 0.2170E-02 - 2 0.00 1.60 1.60 1.30 0.00 O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example11.gin | tee ./example11.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * distance - calculate distances * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * Sodium ion migration in quartz : uses the translate option * * to perform 2-D optimisation for sodium at intervals along * * the channel within quartz structure * ******************************************************************************** Job Started at 16:29.53 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si2AlNaO6 Number of irreducible atoms/shells = 16 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.468200 0.666666 4.00000 1.000000 2 Si c 0.562283 * 0.553474 * 0.985986 * 4.00000 1.000000 3 Al c 0.445925 * 0.991213 * 0.348165 * 3.00000 1.000000 4 Na c 0.996987 * 0.272679 * 0.172946 1.00000 1.000000 5 O c 0.442025 * 0.289142 * 0.194695 * 0.86902 1.000000 6 O c 0.727571 * 0.131612 * 0.581260 * 0.86902 1.000000 7 O c 0.900494 * 0.614677 * 0.895918 * 0.86902 1.000000 8 O c 0.089785 * 0.698420 * 0.439177 * 0.86902 1.000000 9 O c 0.574325 * 0.846687 * 0.110388 * 0.86902 1.000000 10 O c 0.293304 * 0.427050 * 0.765705 * 0.86902 1.000000 11 O s 0.451160 * 0.296281 * 0.182836 * -2.86902 1.000000 12 O s 0.741396 * 0.160744 * 0.575279 * -2.86902 1.000000 13 O s 0.874954 * 0.591869 * 0.883898 * -2.86902 1.000000 14 O s 0.104617 * 0.690857 * 0.457113 * -2.86902 1.000000 15 O s 0.569630 * 0.824747 * 0.110755 * -2.86902 1.000000 16 O s 0.289597 * 0.442377 * 0.777587 * -2.86902 1.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.500000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core O core 1 1.5775 1 1.5898 1 1.6266 1 1.6423 O shell 1 1.4774 1 1.4907 1 1.5812 1 1.6069 -------------------------------------------------------------------------------- 2 Si core O core 1 1.5644 1 1.5945 1 1.6095 1 1.6525 O shell 1 1.4784 1 1.5292 1 1.5530 1 1.6223 -------------------------------------------------------------------------------- 3 Al core O core 1 1.6905 1 1.6914 1 1.7331 1 1.7393 O shell 1 1.6922 1 1.7347 1 1.7609 1 1.7844 -------------------------------------------------------------------------------- 4 Na core O core 1 2.1127 1 2.1511 1 2.3882 1 2.4679 1 2.4878 O shell 1 2.1771 1 2.1788 1 2.4036 1 2.4334 1 2.4766 1 2.4907 -------------------------------------------------------------------------------- 5 O core Na core 1 2.1511 Al core 1 1.6914 Si core 1 1.5945 O shell 1 0.0760 1 2.4244 -------------------------------------------------------------------------------- 6 O core Na core 1 2.4878 Al core 1 1.7393 Si core 1 1.5898 O shell 1 0.1282 -------------------------------------------------------------------------------- 7 O core Na core 1 2.4679 Si core 1 1.6095 1 1.6266 O shell 1 0.1359 -------------------------------------------------------------------------------- 8 O core Na core 1 2.3882 Al core 1 1.6905 Si core 1 1.5775 O shell 1 0.1371 1 2.4355 -------------------------------------------------------------------------------- 9 O core Na core 1 2.1127 Al core 1 1.7331 Si core 1 1.5644 O shell 1 0.0984 1 2.4900 -------------------------------------------------------------------------------- 10 O core Si core 1 1.6423 1 1.6525 O shell 1 0.1073 -------------------------------------------------------------------------------- 11 O shell Na core 1 2.1771 Al core 1 1.7347 Si core 1 1.5292 O core 1 0.0760 1 2.4900 O shell 1 2.3926 1 2.4566 -------------------------------------------------------------------------------- 12 O shell Na core 1 2.4334 Al core 1 1.7609 Si core 1 1.4907 O core 1 0.1282 1 2.4355 O shell 1 2.3941 -------------------------------------------------------------------------------- 13 O shell Na core 1 2.4907 Si core 1 1.5530 1 1.5812 O core 1 0.1359 O shell 1 2.4566 -------------------------------------------------------------------------------- 14 O shell Na core 1 2.4036 Al core 1 1.6922 Si core 1 1.4774 O core 1 0.1371 O shell 1 2.3941 -------------------------------------------------------------------------------- 15 O shell Na core 1 2.1788 Al core 1 1.7844 Si core 1 1.4784 O core 1 0.0984 1 2.4244 O shell 1 2.3926 1 2.4666 -------------------------------------------------------------------------------- 16 O shell Na core 1 2.4766 Si core 1 1.6069 1 1.6223 O core 1 0.1073 O shell 1 2.4666 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Na Core 11 22.99 1.000000 0.970 0.000 2.300 Al Core 13 26.98 3.000000 1.350 0.000 2.050 Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Na c O s Buckingham 0.123E+04 0.307 0.00 0.00 0.000 10.000 Al c O s Buckingham 0.146E+04 0.299 0.00 0.00 0.000 10.000 Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.90 1.90 3.50 Al c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.90 1.90 3.50 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example12.gin | tee ./example12.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:30.05 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 2 ******************************************************************************** * Input for Configuration = 1 : chabazite * ******************************************************************************** Formula = Si12O24 Number of irreducible atoms/shells = 9 Total number atoms/shells = 60 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 M Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 6.901286 3.984460 5.025094 -6.901286 3.984460 5.025094 0.000000 -7.968919 5.025094 Cell parameters (Angstroms/Degrees): a = 9.4210 alpha = 94.2000 b = 9.4210 beta = 94.2000 c = 9.4210 gamma = 94.2000 Initial cell volume = 829.077085 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.102192 * 0.331083 * 0.876169 * 4.00000 1.000000 2 O1 c 0.261344 * 0.738656 0.000000 0.86902 1.000000 3 O2 c 0.141729 * 0.858271 0.500000 0.86902 1.000000 4 O3 c 0.246729 * 0.246729 0.890290 * 0.86902 1.000000 5 O4 c 0.018968 * 0.018968 0.314454 * 0.86902 1.000000 6 O1 s 0.254283 * 0.745717 0.000000 -2.86902 1.000000 7 O2 s 0.135829 * 0.864171 0.500000 -2.86902 1.000000 8 O3 s 0.240510 * 0.240510 0.887279 * -2.86902 1.000000 9 O4 s 0.012617 * 0.012617 0.318045 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 4 x 4 y 2.00000 -1.0000 3 5 x 5 y 2.00000 -1.0000 4 8 x 8 y 2.00000 -1.0000 5 9 x 9 y 2.00000 -1.0000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 2 : quartz * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.213100 * 0.86902 1.000000 3 O s 0.431522 * 0.266445 * 0.204492 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 2.20 2.20 3.80 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example13.gin | tee ./example13.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * alumina - example of how to use a library to assign * * the potentials * ******************************************************************************** Job Started at 16:30.17 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 0.043000 1.350 0.000 2.050 O Core 8 16.00 0.513000 0.730 0.000 1.360 Al Shell 13 0.00 2.957000 1.350 0.000 2.050 O Shell 8 0.00 -2.513000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s Al s Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O s O s Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 Al c Al s Spring (c-s) 404. 0.00 0.00 0.00 0.000 0.800 O c O s Spring (c-s) 20.5 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example14.gin | tee ./example14.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * conp - constant pressure calculation * * relax - relax structure during fitting * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * fit the structure of quartz using relax fitting * * as opposed to simul fitting as used in example2 * ******************************************************************************** Job Started at 16:30.29 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.213100 * 0.86902 1.000000 3 O s 0.431813 * 0.264902 * 0.204106 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- Number of variables = 1 Number of observables = 13 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Elastic Const 86.830000 0.0100 1 1 1 2 Elastic Const 104.980000 0.0100 3 3 1 3 Elastic Const 58.260000 0.0100 4 4 1 4 Elastic Const 39.870000 0.0100 6 6 1 5 Static Di C 4.520000 1.0000 1 1 1 6 Static Di C 4.640000 1.0000 3 3 1 7 High Freq DiC 2.400000 1.0000 1 1 1 8 Structure 4.914730 1000.0000 a 1 9 Structure 5.406570 1000.0000 c 1 10 Structure 0.468200 10000.0000 1 x 1 11 Structure 0.413100 10000.0000 2 x 1 12 Structure 0.266100 10000.0000 2 y 1 13 Structure 0.213100 10000.0000 2 z 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 1283.037674 Buckingham A -------------------------------------------------------------------------------- Symmetry constraints used for fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Start of fitting : Cycle: 0 Sum sqs: 16.992668 Gnorm: 887.289227 CPU: 0.911 ** Hessian calculated ** 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 **** Fit completed successfully **** Final sum of squares = 2.959209 Final gradient norm = 66.683438 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! WARNING : Not all configurations optimised successfully in relaxed fit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 1283.037674 1317.167788 Buckingham A -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 -66.683438 Buckingham A -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.132E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- Total time to end of fitting = 2.5780 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 107.19180192 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 = -383.19053033 eV -------------------------------------------------------------------------------- Total lattice energy = -36972.0286 kJ/(mole unit cells) -------------------------------------------------------------------------------- Peak dynamic memory used = 0.57 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.1340 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 matrix inversion 0.0002 Sum of squares for fitting 1.7603 Symmetry generation of equivalent positions 0.0233 Global summation overhead 0.9582 -------------------------------------------------------------------------------- Total CPU time 2.5790 -------------------------------------------------------------------------------- Dump file written as example14.grs **** GULP has completed with 1 warning - beware! **** Job Finished at 16:30.31 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example15a.gin | tee ./example15a.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conv - constant volume calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * simple example of input for a molecular dynamics run * * that is designed to run quickly, rather than accurately * ******************************************************************************** Job Started at 16:30.43 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg32O32 Number of irreducible atoms/shells = 64 Total number atoms/shells = 64 Dimensionality = 3 : Bulk Supercell dimensions : x = 2 y = 2 z = 2 Cartesian lattice vectors (Angstroms) : 8.423972 0.000000 0.000000 0.000000 8.423972 0.000000 0.000000 0.000000 8.423972 Cell parameters (Angstroms/Degrees): a = 8.4240 alpha = 90.0000 b = 8.4240 beta = 90.0000 c = 8.4240 gamma = 90.0000 Initial cell volume = 597.792888 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 * 0.000000 * 0.000000 * 2.00000 1.000000 2 Mg c 0.000000 * 0.000000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.000000 * 0.500000 * 0.000000 * 2.00000 1.000000 4 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 5 Mg c 0.500000 * 0.000000 * 0.000000 * 2.00000 1.000000 6 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 7 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 8 Mg c 0.500000 * 0.500000 * 0.500000 * 2.00000 1.000000 9 Mg c 0.000000 * 0.250000 * 0.250000 * 2.00000 1.000000 10 Mg c 0.000000 * 0.250000 * 0.750000 * 2.00000 1.000000 11 Mg c 0.000000 * 0.750000 * 0.250000 * 2.00000 1.000000 12 Mg c 0.000000 * 0.750000 * 0.750000 * 2.00000 1.000000 13 Mg c 0.500000 * 0.250000 * 0.250000 * 2.00000 1.000000 14 Mg c 0.500000 * 0.250000 * 0.750000 * 2.00000 1.000000 15 Mg c 0.500000 * 0.750000 * 0.250000 * 2.00000 1.000000 16 Mg c 0.500000 * 0.750000 * 0.750000 * 2.00000 1.000000 17 Mg c 0.250000 * 0.000000 * 0.250000 * 2.00000 1.000000 18 Mg c 0.250000 * 0.000000 * 0.750000 * 2.00000 1.000000 19 Mg c 0.250000 * 0.500000 * 0.250000 * 2.00000 1.000000 20 Mg c 0.250000 * 0.500000 * 0.750000 * 2.00000 1.000000 21 Mg c 0.750000 * 0.000000 * 0.250000 * 2.00000 1.000000 22 Mg c 0.750000 * 0.000000 * 0.750000 * 2.00000 1.000000 23 Mg c 0.750000 * 0.500000 * 0.250000 * 2.00000 1.000000 24 Mg c 0.750000 * 0.500000 * 0.750000 * 2.00000 1.000000 25 Mg c 0.250000 * 0.250000 * 0.000000 * 2.00000 1.000000 26 Mg c 0.250000 * 0.250000 * 0.500000 * 2.00000 1.000000 27 Mg c 0.250000 * 0.750000 * 0.000000 * 2.00000 1.000000 28 Mg c 0.250000 * 0.750000 * 0.500000 * 2.00000 1.000000 29 Mg c 0.750000 * 0.250000 * 0.000000 * 2.00000 1.000000 30 Mg c 0.750000 * 0.250000 * 0.500000 * 2.00000 1.000000 31 Mg c 0.750000 * 0.750000 * 0.000000 * 2.00000 1.000000 32 Mg c 0.750000 * 0.750000 * 0.500000 * 2.00000 1.000000 33 O c 0.250000 * 0.250000 * 0.250000 * -2.00000 1.000000 34 O c 0.250000 * 0.250000 * 0.750000 * -2.00000 1.000000 35 O c 0.250000 * 0.750000 * 0.250000 * -2.00000 1.000000 36 O c 0.250000 * 0.750000 * 0.750000 * -2.00000 1.000000 37 O c 0.750000 * 0.250000 * 0.250000 * -2.00000 1.000000 38 O c 0.750000 * 0.250000 * 0.750000 * -2.00000 1.000000 39 O c 0.750000 * 0.750000 * 0.250000 * -2.00000 1.000000 40 O c 0.750000 * 0.750000 * 0.750000 * -2.00000 1.000000 41 O c 0.250000 * 0.000000 * 0.000000 * -2.00000 1.000000 42 O c 0.250000 * 0.000000 * 0.500000 * -2.00000 1.000000 43 O c 0.250000 * 0.500000 * 0.000000 * -2.00000 1.000000 44 O c 0.250000 * 0.500000 * 0.500000 * -2.00000 1.000000 45 O c 0.750000 * 0.000000 * 0.000000 * -2.00000 1.000000 46 O c 0.750000 * 0.000000 * 0.500000 * -2.00000 1.000000 47 O c 0.750000 * 0.500000 * 0.000000 * -2.00000 1.000000 48 O c 0.750000 * 0.500000 * 0.500000 * -2.00000 1.000000 49 O c 0.000000 * 0.250000 * 0.000000 * -2.00000 1.000000 50 O c 0.000000 * 0.250000 * 0.500000 * -2.00000 1.000000 51 O c 0.000000 * 0.750000 * 0.000000 * -2.00000 1.000000 52 O c 0.000000 * 0.750000 * 0.500000 * -2.00000 1.000000 53 O c 0.500000 * 0.250000 * 0.000000 * -2.00000 1.000000 54 O c 0.500000 * 0.250000 * 0.500000 * -2.00000 1.000000 55 O c 0.500000 * 0.750000 * 0.000000 * -2.00000 1.000000 56 O c 0.500000 * 0.750000 * 0.500000 * -2.00000 1.000000 57 O c 0.000000 * 0.000000 * 0.250000 * -2.00000 1.000000 58 O c 0.000000 * 0.000000 * 0.750000 * -2.00000 1.000000 59 O c 0.000000 * 0.500000 * 0.250000 * -2.00000 1.000000 60 O c 0.000000 * 0.500000 * 0.750000 * -2.00000 1.000000 61 O c 0.500000 * 0.000000 * 0.250000 * -2.00000 1.000000 62 O c 0.500000 * 0.000000 * 0.750000 * -2.00000 1.000000 63 O c 0.500000 * 0.500000 * 0.250000 * -2.00000 1.000000 64 O c 0.500000 * 0.500000 * 0.750000 * -2.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Mg c Buckingham 0.130E+04 0.300 0.00 0.00 0.000 12.000 O c O c Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 215.06168986 eV Monopole - monopole (real) = -891.51679097 eV Monopole - monopole (recip)= -637.95506280 eV Monopole - monopole (total)= -1529.47185377 eV -------------------------------------------------------------------------------- Total lattice energy = -1314.41016391 eV -------------------------------------------------------------------------------- Total lattice energy = -126820.4882 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using stochastic algorithm. ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Microcanonical ensemble (NVE) to be used No. of mobile ions = 64 No. of degrees of freedom = 189 Time step = 0.001000 ps Equilibration time = 1.000000 ps Production time = 4.000000 ps Scaling time = 1.000000 ps Scaling frequency = 0.001000 ps Sampling frequency = 0.050000 ps Write frequency = 0.050000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.234788 1.234788 Potential energy (eV) = -1313.199028 -1313.199028 Total energy (eV) = -1311.964240 -1311.964240 Temperature (K) = 151.630724 151.630724 Pressure (GPa) = 1.044949 1.044949 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184448 1.209618 Potential energy (eV) = -1313.149568 -1313.174298 Total energy (eV) = -1311.965120 -1311.964680 Temperature (K) = 145.449089 148.539906 Pressure (GPa) = 0.904696 0.974822 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100563 1.173266 Potential energy (eV) = -1313.065074 -1313.137890 Total energy (eV) = -1311.964511 -1311.964623 Temperature (K) = 135.148042 144.075952 Pressure (GPa) = 0.958513 0.969386 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.008465 1.132066 Potential energy (eV) = -1312.972538 -1313.096552 Total energy (eV) = -1311.964073 -1311.964486 Temperature (K) = 123.838446 139.016575 Pressure (GPa) = 1.253686 1.040461 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.475736 1.200800 Potential energy (eV) = -1313.441220 -1313.165486 Total energy (eV) = -1311.965484 -1311.964686 Temperature (K) = 181.218946 147.457049 Pressure (GPa) = 0.859078 1.004184 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.187583 1.198597 Potential energy (eV) = -1313.151928 -1313.163226 Total energy (eV) = -1311.964345 -1311.964629 Temperature (K) = 145.834002 147.186541 Pressure (GPa) = 0.817604 0.973088 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150129 1.191673 Potential energy (eV) = -1313.114825 -1313.156311 Total energy (eV) = -1311.964696 -1311.964638 Temperature (K) = 141.234707 146.336279 Pressure (GPa) = 1.081502 0.988575 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.210044 1.193969 Potential energy (eV) = -1313.174579 -1313.158595 Total energy (eV) = -1311.964535 -1311.964625 Temperature (K) = 148.592199 146.618269 Pressure (GPa) = 0.918088 0.979764 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.920502 1.163584 Potential energy (eV) = -1312.884941 -1313.128189 Total energy (eV) = -1311.964440 -1311.964605 Temperature (K) = 113.036701 142.886984 Pressure (GPa) = 1.120856 0.995441 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205258 1.167752 Potential energy (eV) = -1313.170195 -1313.132390 Total energy (eV) = -1311.964936 -1311.964638 Temperature (K) = 148.004546 143.398740 Pressure (GPa) = 1.010489 0.996946 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.441220 1.192612 Potential energy (eV) = -1313.406444 -1313.157304 Total energy (eV) = -1311.965225 -1311.964691 Temperature (K) = 176.980346 146.451613 Pressure (GPa) = 0.766863 0.976029 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.986542 1.175440 Potential energy (eV) = -1312.950986 -1313.140110 Total energy (eV) = -1311.964444 -1311.964671 Temperature (K) = 121.146394 144.342845 Pressure (GPa) = 0.972958 0.975773 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320934 1.186632 Potential energy (eV) = -1313.286017 -1313.151334 Total energy (eV) = -1311.965083 -1311.964702 Temperature (K) = 162.209383 145.717194 Pressure (GPa) = 0.719746 0.956079 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.453971 1.205727 Potential energy (eV) = -1313.418865 -1313.170443 Total energy (eV) = -1311.964894 -1311.964716 Temperature (K) = 178.546210 148.062124 Pressure (GPa) = 0.784566 0.943828 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.301114 1.212086 Potential energy (eV) = -1313.266143 -1313.176823 Total energy (eV) = -1311.965029 -1311.964737 Temperature (K) = 159.775548 148.843019 Pressure (GPa) = 0.993286 0.947125 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.060130 1.202589 Potential energy (eV) = -1313.024739 -1313.167318 Total energy (eV) = -1311.964609 -1311.964729 Temperature (K) = 130.182951 147.676764 Pressure (GPa) = 0.989440 0.949770 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.879269 1.183570 Potential energy (eV) = -1312.843626 -1313.148277 Total energy (eV) = -1311.964358 -1311.964707 Temperature (K) = 107.973322 145.341268 Pressure (GPa) = 1.028713 0.954414 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.119990 1.180038 Potential energy (eV) = -1313.084675 -1313.144744 Total energy (eV) = -1311.964686 -1311.964706 Temperature (K) = 137.533599 144.907509 Pressure (GPa) = 0.959749 0.954710 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.299871 1.186345 Potential energy (eV) = -1313.264191 -1313.151031 Total energy (eV) = -1311.964320 -1311.964686 Temperature (K) = 159.622900 145.682003 Pressure (GPa) = 0.723905 0.942562 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.986908 1.176373 Potential energy (eV) = -1312.951535 -1313.141056 Total energy (eV) = -1311.964627 -1311.964683 Temperature (K) = 121.191350 144.457470 Pressure (GPa) = 0.961814 0.943525 Molecular dynamics production : ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.069774 1.069774 Potential energy (eV) = -1313.034070 -1313.034070 Total energy (eV) = -1311.964296 -1311.964296 Temperature (K) = 131.367209 131.367209 Pressure (GPa) = 0.936151 0.936151 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237270 1.153522 Potential energy (eV) = -1313.202327 -1313.118199 Total energy (eV) = -1311.965057 -1311.964677 Temperature (K) = 151.935542 141.651376 Pressure (GPa) = 1.057719 0.996935 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.041590 1.116211 Potential energy (eV) = -1313.006283 -1313.080893 Total energy (eV) = -1311.964693 -1311.964682 Temperature (K) = 127.906234 137.069662 Pressure (GPa) = 1.147619 1.047163 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.385181 1.183454 Potential energy (eV) = -1313.350301 -1313.148245 Total energy (eV) = -1311.965120 -1311.964791 Temperature (K) = 170.098850 145.326959 Pressure (GPa) = 0.701409 0.960725 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471425 1.241048 Potential energy (eV) = -1313.436567 -1313.205910 Total energy (eV) = -1311.965142 -1311.964862 Temperature (K) = 180.689499 152.399467 Pressure (GPa) = 0.830841 0.934748 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.180230 1.230912 Potential energy (eV) = -1313.144648 -1313.195699 Total energy (eV) = -1311.964418 -1311.964788 Temperature (K) = 144.931116 151.154742 Pressure (GPa) = 0.974407 0.941358 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.239578 1.232150 Potential energy (eV) = -1313.204510 -1313.196958 Total energy (eV) = -1311.964932 -1311.964808 Temperature (K) = 152.218997 151.306778 Pressure (GPa) = 0.751248 0.914199 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261091 1.235768 Potential energy (eV) = -1313.225955 -1313.200583 Total energy (eV) = -1311.964864 -1311.964815 Temperature (K) = 154.860744 151.751024 Pressure (GPa) = 0.981088 0.922560 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.399438 1.253953 Potential energy (eV) = -1313.364346 -1313.218779 Total energy (eV) = -1311.964908 -1311.964825 Temperature (K) = 171.849607 153.984200 Pressure (GPa) = 0.976358 0.928538 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.386374 1.267195 Potential energy (eV) = -1313.351289 -1313.232030 Total energy (eV) = -1311.964915 -1311.964834 Temperature (K) = 170.245318 155.610312 Pressure (GPa) = 0.921631 0.927847 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.963007 1.239542 Potential energy (eV) = -1312.927414 -1313.204337 Total energy (eV) = -1311.964408 -1311.964796 Temperature (K) = 118.256266 152.214489 Pressure (GPa) = 1.137531 0.946909 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244243 1.239933 Potential energy (eV) = -1313.208795 -1313.204709 Total energy (eV) = -1311.964552 -1311.964775 Temperature (K) = 152.791805 152.262599 Pressure (GPa) = 0.800757 0.934730 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.533970 1.262552 Potential energy (eV) = -1313.499501 -1313.227385 Total energy (eV) = -1311.965531 -1311.964833 Temperature (K) = 188.369989 155.040091 Pressure (GPa) = 0.908841 0.932738 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.110919 1.251721 Potential energy (eV) = -1313.075393 -1313.216529 Total energy (eV) = -1311.964474 -1311.964808 Temperature (K) = 136.419800 153.710070 Pressure (GPa) = 1.100588 0.944728 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270392 1.252965 Potential energy (eV) = -1313.235524 -1313.217795 Total energy (eV) = -1311.965133 -1311.964829 Temperature (K) = 156.002816 153.862920 Pressure (GPa) = 0.865405 0.939440 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.157277 1.246985 Potential energy (eV) = -1313.122116 -1313.211815 Total energy (eV) = -1311.964839 -1311.964830 Temperature (K) = 142.112480 153.128517 Pressure (GPa) = 1.004024 0.943476 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080161 1.237172 Potential energy (eV) = -1313.044143 -1313.201952 Total energy (eV) = -1311.963981 -1311.964780 Temperature (K) = 132.642744 151.923472 Pressure (GPa) = 0.982158 0.945751 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.742714 1.265257 Potential energy (eV) = -1313.708835 -1313.230112 Total energy (eV) = -1311.966121 -1311.964855 Temperature (K) = 214.003515 155.372363 Pressure (GPa) = 0.661380 0.929953 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.195331 1.261577 Potential energy (eV) = -1313.159418 -1313.226391 Total energy (eV) = -1311.964087 -1311.964814 Temperature (K) = 146.785502 154.920423 Pressure (GPa) = 0.856940 0.926110 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.437754 1.270386 Potential energy (eV) = -1313.403151 -1313.235229 Total energy (eV) = -1311.965397 -1311.964843 Temperature (K) = 176.554731 156.002138 Pressure (GPa) = 0.924837 0.926047 ** Time : 1.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.015890 1.258267 Potential energy (eV) = -1312.980152 -1313.223083 Total energy (eV) = -1311.964261 -1311.964816 Temperature (K) = 124.750325 154.513957 Pressure (GPa) = 0.888165 0.924243 ** Time : 1.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.821221 1.238401 Potential energy (eV) = -1312.785338 -1313.203185 Total energy (eV) = -1311.964117 -1311.964784 Temperature (K) = 100.845144 152.074465 Pressure (GPa) = 0.940970 0.925003 ** Time : 1.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.417216 1.246176 Potential energy (eV) = -1313.382516 -1313.210982 Total energy (eV) = -1311.965300 -1311.964806 Temperature (K) = 174.032752 153.029173 Pressure (GPa) = 0.859508 0.922155 ** Time : 1.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314429 1.249020 Potential energy (eV) = -1313.279095 -1313.213820 Total energy (eV) = -1311.964666 -1311.964800 Temperature (K) = 161.410589 153.378399 Pressure (GPa) = 0.884568 0.920589 ** Time : 1.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.143296 1.244791 Potential energy (eV) = -1313.108185 -1313.209595 Total energy (eV) = -1311.964889 -1311.964804 Temperature (K) = 140.395622 152.859088 Pressure (GPa) = 0.992706 0.923474 ** Time : 1.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080981 1.238491 Potential energy (eV) = -1313.045531 -1313.203285 Total energy (eV) = -1311.964550 -1311.964794 Temperature (K) = 132.743380 152.085407 Pressure (GPa) = 0.875254 0.921619 ** Time : 1.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.992917 1.229395 Potential energy (eV) = -1312.957333 -1313.194175 Total energy (eV) = -1311.964416 -1311.964780 Temperature (K) = 121.929185 150.968510 Pressure (GPa) = 1.064202 0.926900 ** Time : 1.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.191198 1.228031 Potential energy (eV) = -1313.156080 -1313.192815 Total energy (eV) = -1311.964883 -1311.964784 Temperature (K) = 146.277877 150.800987 Pressure (GPa) = 1.092149 0.932802 ** Time : 1.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.161966 1.225753 Potential energy (eV) = -1313.126617 -1313.190532 Total energy (eV) = -1311.964651 -1311.964779 Temperature (K) = 142.688237 150.521237 Pressure (GPa) = 0.935479 0.932894 ** Time : 1.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.027019 1.219128 Potential energy (eV) = -1312.991507 -1313.183898 Total energy (eV) = -1311.964488 -1311.964770 Temperature (K) = 126.116947 149.707761 Pressure (GPa) = 0.971221 0.934172 ** Time : 1.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.307445 1.221977 Potential energy (eV) = -1313.272268 -1313.186749 Total energy (eV) = -1311.964822 -1311.964771 Temperature (K) = 160.552995 150.057607 Pressure (GPa) = 0.821685 0.930543 ** Time : 1.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.332844 1.225442 Potential energy (eV) = -1313.297431 -1313.190207 Total energy (eV) = -1311.964587 -1311.964766 Temperature (K) = 163.671898 150.483054 Pressure (GPa) = 0.740352 0.924600 ** Time : 1.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.316052 1.228188 Potential energy (eV) = -1313.281193 -1313.192965 Total energy (eV) = -1311.965141 -1311.964777 Temperature (K) = 161.609914 150.820231 Pressure (GPa) = 0.844450 0.922171 ** Time : 1.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237566 1.228464 Potential energy (eV) = -1313.202188 -1313.193236 Total energy (eV) = -1311.964622 -1311.964772 Temperature (K) = 151.971867 150.854103 Pressure (GPa) = 0.819084 0.919139 ** Time : 1.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.115091 1.225224 Potential energy (eV) = -1313.079877 -1313.189997 Total energy (eV) = -1311.964786 -1311.964773 Temperature (K) = 136.932127 150.456332 Pressure (GPa) = 1.128150 0.925111 ** Time : 1.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.054033 1.220469 Potential energy (eV) = -1313.018547 -1313.185235 Total energy (eV) = -1311.964514 -1311.964766 Temperature (K) = 129.434186 149.872384 Pressure (GPa) = 1.021752 0.927795 ** Time : 1.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297079 1.222540 Potential energy (eV) = -1313.261846 -1313.187305 Total energy (eV) = -1311.964767 -1311.964766 Temperature (K) = 159.280048 150.126645 Pressure (GPa) = 0.760049 0.923261 ** Time : 1.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466734 1.228966 Potential energy (eV) = -1313.431926 -1313.193743 Total energy (eV) = -1311.965193 -1311.964777 Temperature (K) = 180.113440 150.915771 Pressure (GPa) = 0.907872 0.922856 ** Time : 1.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.327379 1.231489 Potential energy (eV) = -1313.291905 -1313.196260 Total energy (eV) = -1311.964526 -1311.964770 Temperature (K) = 163.000842 151.225645 Pressure (GPa) = 0.775781 0.919085 ** Time : 2.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.109274 1.228434 Potential energy (eV) = -1313.074006 -1313.193203 Total energy (eV) = -1311.964733 -1311.964769 Temperature (K) = 136.217690 150.850446 Pressure (GPa) = 0.912252 0.918914 ** Time : 2.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.057557 1.224266 Potential energy (eV) = -1313.022032 -1313.189028 Total energy (eV) = -1311.964475 -1311.964762 Temperature (K) = 129.866930 150.338653 Pressure (GPa) = 1.130232 0.924069 ** Time : 2.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.307600 1.226250 Potential energy (eV) = -1313.272350 -1313.191012 Total energy (eV) = -1311.964749 -1311.964762 Temperature (K) = 160.572016 150.582304 Pressure (GPa) = 1.066238 0.927454 ** Time : 2.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.467593 1.231863 Potential energy (eV) = -1313.432574 -1313.196630 Total energy (eV) = -1311.964982 -1311.964767 Temperature (K) = 180.218923 151.271528 Pressure (GPa) = 0.898935 0.926790 ** Time : 2.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.253764 1.232361 Potential energy (eV) = -1313.218456 -1313.197126 Total energy (eV) = -1311.964692 -1311.964765 Temperature (K) = 153.961001 151.332652 Pressure (GPa) = 0.927271 0.926801 ** Time : 2.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.214030 1.231953 Potential energy (eV) = -1313.178602 -1313.196714 Total energy (eV) = -1311.964572 -1311.964761 Temperature (K) = 149.081655 151.282630 Pressure (GPa) = 0.941651 0.927131 ** Time : 2.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.272203 1.232828 Potential energy (eV) = -1313.236856 -1313.197587 Total energy (eV) = -1311.964653 -1311.964759 Temperature (K) = 156.225280 151.390079 Pressure (GPa) = 0.982334 0.928331 ** Time : 2.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.223848 1.232637 Potential energy (eV) = -1313.188489 -1313.197393 Total energy (eV) = -1311.964641 -1311.964756 Temperature (K) = 150.287324 151.366616 Pressure (GPa) = 0.965034 0.929112 ** Time : 2.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297919 1.233997 Potential energy (eV) = -1313.262786 -1313.198756 Total energy (eV) = -1311.964868 -1311.964759 Temperature (K) = 159.383135 151.533627 Pressure (GPa) = 0.906918 0.928650 ** Time : 2.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358338 1.236535 Potential energy (eV) = -1313.323260 -1313.201297 Total energy (eV) = -1311.964923 -1311.964762 Temperature (K) = 166.802510 151.845237 Pressure (GPa) = 0.869318 0.927439 ** Time : 2.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.138600 1.234576 Potential energy (eV) = -1313.102938 -1313.199329 Total energy (eV) = -1311.964338 -1311.964753 Temperature (K) = 139.818949 151.604711 Pressure (GPa) = 0.998179 0.928854 ** Time : 2.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270845 1.235287 Potential energy (eV) = -1313.235703 -1313.200043 Total energy (eV) = -1311.964858 -1311.964755 Temperature (K) = 156.058458 151.692039 Pressure (GPa) = 0.796866 0.926266 ** Time : 2.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.175170 1.234131 Potential energy (eV) = -1313.139691 -1313.198882 Total energy (eV) = -1311.964522 -1311.964751 Temperature (K) = 144.309665 151.550071 Pressure (GPa) = 0.899891 0.925759 ** Time : 2.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362297 1.236549 Potential energy (eV) = -1313.327182 -1313.201303 Total energy (eV) = -1311.964885 -1311.964753 Temperature (K) = 167.288754 151.847027 Pressure (GPa) = 0.991545 0.927000 ** Time : 2.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.223724 1.236312 Potential energy (eV) = -1313.188555 -1313.201067 Total energy (eV) = -1311.964832 -1311.964755 Temperature (K) = 150.272053 151.817861 Pressure (GPa) = 0.978502 0.927954 ** Time : 2.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.941532 1.230952 Potential energy (eV) = -1312.905863 -1313.195699 Total energy (eV) = -1311.964332 -1311.964747 Temperature (K) = 115.619163 151.159703 Pressure (GPa) = 0.996229 0.929195 ** Time : 2.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.273143 1.231706 Potential energy (eV) = -1313.238084 -1313.196456 Total energy (eV) = -1311.964941 -1311.964751 Temperature (K) = 156.340666 151.252220 Pressure (GPa) = 0.793018 0.926763 ** Time : 2.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.269712 1.232372 Potential energy (eV) = -1313.234381 -1313.197122 Total energy (eV) = -1311.964668 -1311.964749 Temperature (K) = 155.919396 151.334100 Pressure (GPa) = 0.845789 0.925343 ** Time : 2.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167868 1.231260 Potential energy (eV) = -1313.132538 -1313.196008 Total energy (eV) = -1311.964671 -1311.964748 Temperature (K) = 143.412976 151.197529 Pressure (GPa) = 0.906730 0.925022 ** Time : 2.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.041710 1.228047 Potential energy (eV) = -1313.006425 -1313.192795 Total energy (eV) = -1311.964714 -1311.964747 Temperature (K) = 127.921010 150.803012 Pressure (GPa) = 1.043220 0.927025 ** Time : 3.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.031100 1.224765 Potential energy (eV) = -1312.995532 -1313.189507 Total energy (eV) = -1311.964432 -1311.964742 Temperature (K) = 126.618036 150.399929 Pressure (GPa) = 1.060934 0.929257 ** Time : 3.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207025 1.224474 Potential energy (eV) = -1313.171693 -1313.189215 Total energy (eV) = -1311.964668 -1311.964741 Temperature (K) = 148.221485 150.364217 Pressure (GPa) = 0.873140 0.928337 ** Time : 3.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.331009 1.226192 Potential energy (eV) = -1313.296039 -1313.190938 Total energy (eV) = -1311.965030 -1311.964746 Temperature (K) = 163.446549 150.575222 Pressure (GPa) = 0.760864 0.925636 ** Time : 3.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.141624 1.224850 Potential energy (eV) = -1313.105908 -1313.189588 Total energy (eV) = -1311.964283 -1311.964738 Temperature (K) = 140.190317 150.410382 Pressure (GPa) = 0.849520 0.924428 ** Time : 3.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366042 1.227056 Potential energy (eV) = -1313.331197 -1313.191801 Total energy (eV) = -1311.965154 -1311.964745 Temperature (K) = 167.748650 150.681293 Pressure (GPa) = 0.854760 0.923339 ** Time : 3.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.102953 1.225147 Potential energy (eV) = -1313.067340 -1313.189886 Total energy (eV) = -1311.964386 -1311.964739 Temperature (K) = 135.441545 150.446835 Pressure (GPa) = 0.986770 0.924315 ** Time : 3.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.126114 1.223646 Potential energy (eV) = -1313.090975 -1313.188388 Total energy (eV) = -1311.964862 -1311.964741 Temperature (K) = 138.285631 150.262574 Pressure (GPa) = 0.975638 0.925093 ** Time : 3.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.291539 1.224660 Potential energy (eV) = -1313.256401 -1313.189403 Total energy (eV) = -1311.964863 -1311.964743 Temperature (K) = 158.599689 150.387009 Pressure (GPa) = 0.941354 0.925335 ** Time : 3.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.268234 1.225301 Potential energy (eV) = -1313.232780 -1313.190041 Total energy (eV) = -1311.964547 -1311.964740 Temperature (K) = 155.737850 150.465698 Pressure (GPa) = 0.998050 0.926405 ** Time : 3.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.176622 1.224595 Potential energy (eV) = -1313.141578 -1313.189338 Total energy (eV) = -1311.964955 -1311.964743 Temperature (K) = 144.488074 150.379066 Pressure (GPa) = 0.898716 0.926003 ** Time : 3.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.146039 1.223473 Potential energy (eV) = -1313.110592 -1313.188213 Total energy (eV) = -1311.964553 -1311.964740 Temperature (K) = 140.732445 150.241257 Pressure (GPa) = 0.862022 0.925089 ** Time : 3.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.342366 1.225147 Potential energy (eV) = -1313.307444 -1313.189893 Total energy (eV) = -1311.965077 -1311.964745 Temperature (K) = 164.841269 150.446891 Pressure (GPa) = 0.992641 0.926041 ** Time : 3.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.330063 1.226605 Potential energy (eV) = -1313.295059 -1313.191353 Total energy (eV) = -1311.964996 -1311.964749 Temperature (K) = 163.330433 150.625829 Pressure (GPa) = 1.033879 0.927538 ** Time : 3.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.107552 1.224974 Potential energy (eV) = -1313.072018 -1313.189718 Total energy (eV) = -1311.964465 -1311.964745 Temperature (K) = 136.006305 150.425561 Pressure (GPa) = 0.914752 0.927363 ** Time : 3.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.127911 1.223662 Potential energy (eV) = -1313.092597 -1313.188406 Total energy (eV) = -1311.964686 -1311.964744 Temperature (K) = 138.506346 150.264491 Pressure (GPa) = 0.925788 0.927342 ** Time : 3.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320126 1.224948 Potential energy (eV) = -1313.284776 -1313.189691 Total energy (eV) = -1311.964650 -1311.964743 Temperature (K) = 162.110127 150.422433 Pressure (GPa) = 0.854436 0.926370 ** Time : 3.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471025 1.228186 Potential energy (eV) = -1313.436117 -1313.192933 Total energy (eV) = -1311.965093 -1311.964747 Temperature (K) = 180.640356 150.820037 Pressure (GPa) = 0.800860 0.924718 ** Time : 3.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.380224 1.230161 Potential energy (eV) = -1313.345298 -1313.194912 Total energy (eV) = -1311.965074 -1311.964752 Temperature (K) = 169.490179 151.062506 Pressure (GPa) = 0.885578 0.924210 ** Time : 3.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357727 1.231796 Potential energy (eV) = -1313.322492 -1313.196548 Total energy (eV) = -1311.964765 -1311.964752 Temperature (K) = 166.727551 151.263340 Pressure (GPa) = 0.779333 0.922353 ** Time : 3.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.274229 1.232333 Potential energy (eV) = -1313.239097 -1313.197086 Total energy (eV) = -1311.964868 -1311.964753 Temperature (K) = 156.474041 151.329298 Pressure (GPa) = 0.908970 0.922183 ** Time : 4.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.017936 1.229653 Potential energy (eV) = -1312.982324 -1313.194402 Total energy (eV) = -1311.964388 -1311.964749 Temperature (K) = 125.001472 151.000201 Pressure (GPa) = 0.944128 0.922458 Peak dynamic memory used = 0.65 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.3705 Calculation of real space energy and derivatives 3.8179 Calculation of matrix inversion 0.0050 Molecular dynamics - update of geometry 0.0711 Molecular dynamics - predictor 0.0099 Molecular dynamics - corrector 0.0106 Molecular dynamics - velocity correction 0.0047 Global summation overhead 0.5185 -------------------------------------------------------------------------------- Total CPU time 6.6433 -------------------------------------------------------------------------------- Dump file written as example15a.grs GULP trajectory file written as example15a.trg Job Finished at 16:30.50 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example15.gin | tee ./example15.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conv - constant volume calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * simple example of input for a molecular dynamics run * * that is designed to run quickly, rather than accurately * ******************************************************************************** Job Started at 16:31.02 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg32O32 Number of irreducible atoms/shells = 64 Total number atoms/shells = 64 Dimensionality = 3 : Bulk Supercell dimensions : x = 2 y = 2 z = 2 Cartesian lattice vectors (Angstroms) : 8.423972 0.000000 0.000000 0.000000 8.423972 0.000000 0.000000 0.000000 8.423972 Cell parameters (Angstroms/Degrees): a = 8.4240 alpha = 90.0000 b = 8.4240 beta = 90.0000 c = 8.4240 gamma = 90.0000 Initial cell volume = 597.792888 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 * 0.000000 * 0.000000 * 2.00000 1.000000 2 Mg c 0.000000 * 0.000000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.000000 * 0.500000 * 0.000000 * 2.00000 1.000000 4 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 5 Mg c 0.500000 * 0.000000 * 0.000000 * 2.00000 1.000000 6 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 7 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 8 Mg c 0.500000 * 0.500000 * 0.500000 * 2.00000 1.000000 9 Mg c 0.000000 * 0.250000 * 0.250000 * 2.00000 1.000000 10 Mg c 0.000000 * 0.250000 * 0.750000 * 2.00000 1.000000 11 Mg c 0.000000 * 0.750000 * 0.250000 * 2.00000 1.000000 12 Mg c 0.000000 * 0.750000 * 0.750000 * 2.00000 1.000000 13 Mg c 0.500000 * 0.250000 * 0.250000 * 2.00000 1.000000 14 Mg c 0.500000 * 0.250000 * 0.750000 * 2.00000 1.000000 15 Mg c 0.500000 * 0.750000 * 0.250000 * 2.00000 1.000000 16 Mg c 0.500000 * 0.750000 * 0.750000 * 2.00000 1.000000 17 Mg c 0.250000 * 0.000000 * 0.250000 * 2.00000 1.000000 18 Mg c 0.250000 * 0.000000 * 0.750000 * 2.00000 1.000000 19 Mg c 0.250000 * 0.500000 * 0.250000 * 2.00000 1.000000 20 Mg c 0.250000 * 0.500000 * 0.750000 * 2.00000 1.000000 21 Mg c 0.750000 * 0.000000 * 0.250000 * 2.00000 1.000000 22 Mg c 0.750000 * 0.000000 * 0.750000 * 2.00000 1.000000 23 Mg c 0.750000 * 0.500000 * 0.250000 * 2.00000 1.000000 24 Mg c 0.750000 * 0.500000 * 0.750000 * 2.00000 1.000000 25 Mg c 0.250000 * 0.250000 * 0.000000 * 2.00000 1.000000 26 Mg c 0.250000 * 0.250000 * 0.500000 * 2.00000 1.000000 27 Mg c 0.250000 * 0.750000 * 0.000000 * 2.00000 1.000000 28 Mg c 0.250000 * 0.750000 * 0.500000 * 2.00000 1.000000 29 Mg c 0.750000 * 0.250000 * 0.000000 * 2.00000 1.000000 30 Mg c 0.750000 * 0.250000 * 0.500000 * 2.00000 1.000000 31 Mg c 0.750000 * 0.750000 * 0.000000 * 2.00000 1.000000 32 Mg c 0.750000 * 0.750000 * 0.500000 * 2.00000 1.000000 33 O c 0.250000 * 0.250000 * 0.250000 * -2.00000 1.000000 34 O c 0.250000 * 0.250000 * 0.750000 * -2.00000 1.000000 35 O c 0.250000 * 0.750000 * 0.250000 * -2.00000 1.000000 36 O c 0.250000 * 0.750000 * 0.750000 * -2.00000 1.000000 37 O c 0.750000 * 0.250000 * 0.250000 * -2.00000 1.000000 38 O c 0.750000 * 0.250000 * 0.750000 * -2.00000 1.000000 39 O c 0.750000 * 0.750000 * 0.250000 * -2.00000 1.000000 40 O c 0.750000 * 0.750000 * 0.750000 * -2.00000 1.000000 41 O c 0.250000 * 0.000000 * 0.000000 * -2.00000 1.000000 42 O c 0.250000 * 0.000000 * 0.500000 * -2.00000 1.000000 43 O c 0.250000 * 0.500000 * 0.000000 * -2.00000 1.000000 44 O c 0.250000 * 0.500000 * 0.500000 * -2.00000 1.000000 45 O c 0.750000 * 0.000000 * 0.000000 * -2.00000 1.000000 46 O c 0.750000 * 0.000000 * 0.500000 * -2.00000 1.000000 47 O c 0.750000 * 0.500000 * 0.000000 * -2.00000 1.000000 48 O c 0.750000 * 0.500000 * 0.500000 * -2.00000 1.000000 49 O c 0.000000 * 0.250000 * 0.000000 * -2.00000 1.000000 50 O c 0.000000 * 0.250000 * 0.500000 * -2.00000 1.000000 51 O c 0.000000 * 0.750000 * 0.000000 * -2.00000 1.000000 52 O c 0.000000 * 0.750000 * 0.500000 * -2.00000 1.000000 53 O c 0.500000 * 0.250000 * 0.000000 * -2.00000 1.000000 54 O c 0.500000 * 0.250000 * 0.500000 * -2.00000 1.000000 55 O c 0.500000 * 0.750000 * 0.000000 * -2.00000 1.000000 56 O c 0.500000 * 0.750000 * 0.500000 * -2.00000 1.000000 57 O c 0.000000 * 0.000000 * 0.250000 * -2.00000 1.000000 58 O c 0.000000 * 0.000000 * 0.750000 * -2.00000 1.000000 59 O c 0.000000 * 0.500000 * 0.250000 * -2.00000 1.000000 60 O c 0.000000 * 0.500000 * 0.750000 * -2.00000 1.000000 61 O c 0.500000 * 0.000000 * 0.250000 * -2.00000 1.000000 62 O c 0.500000 * 0.000000 * 0.750000 * -2.00000 1.000000 63 O c 0.500000 * 0.500000 * 0.250000 * -2.00000 1.000000 64 O c 0.500000 * 0.500000 * 0.750000 * -2.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Mg c Buckingham 0.130E+04 0.300 0.00 0.00 0.000 12.000 O c O c Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 215.06168986 eV Monopole - monopole (real) = -910.61067466 eV Monopole - monopole (recip)= -618.86117912 eV Monopole - monopole (total)= -1529.47185377 eV -------------------------------------------------------------------------------- Total lattice energy = -1314.41016391 eV -------------------------------------------------------------------------------- Total lattice energy = -126820.4882 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using stochastic algorithm. ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Microcanonical ensemble (NVE) to be used No. of mobile ions = 64 No. of degrees of freedom = 189 Time step = 0.001000 ps Equilibration time = 5.000000 ps Production time = 20.000000 ps Scaling time = 5.000000 ps Scaling frequency = 0.001000 ps Sampling frequency = 0.050000 ps Write frequency = 0.050000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.234788 1.234788 Potential energy (eV) = -1313.199028 -1313.199028 Total energy (eV) = -1311.964240 -1311.964240 Temperature (K) = 151.630724 151.630724 Pressure (GPa) = 1.044949 1.044949 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184448 1.209618 Potential energy (eV) = -1313.149568 -1313.174298 Total energy (eV) = -1311.965120 -1311.964680 Temperature (K) = 145.449089 148.539906 Pressure (GPa) = 0.904696 0.974822 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100563 1.173266 Potential energy (eV) = -1313.065074 -1313.137890 Total energy (eV) = -1311.964511 -1311.964623 Temperature (K) = 135.148042 144.075952 Pressure (GPa) = 0.958513 0.969386 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.008465 1.132066 Potential energy (eV) = -1312.972538 -1313.096552 Total energy (eV) = -1311.964073 -1311.964486 Temperature (K) = 123.838446 139.016575 Pressure (GPa) = 1.253686 1.040461 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.475736 1.200800 Potential energy (eV) = -1313.441220 -1313.165486 Total energy (eV) = -1311.965484 -1311.964686 Temperature (K) = 181.218946 147.457049 Pressure (GPa) = 0.859078 1.004184 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.187583 1.198597 Potential energy (eV) = -1313.151928 -1313.163226 Total energy (eV) = -1311.964345 -1311.964629 Temperature (K) = 145.834002 147.186541 Pressure (GPa) = 0.817604 0.973088 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150129 1.191673 Potential energy (eV) = -1313.114825 -1313.156311 Total energy (eV) = -1311.964696 -1311.964638 Temperature (K) = 141.234707 146.336279 Pressure (GPa) = 1.081502 0.988575 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.210044 1.193969 Potential energy (eV) = -1313.174579 -1313.158595 Total energy (eV) = -1311.964535 -1311.964625 Temperature (K) = 148.592199 146.618269 Pressure (GPa) = 0.918088 0.979764 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.920502 1.163584 Potential energy (eV) = -1312.884941 -1313.128189 Total energy (eV) = -1311.964440 -1311.964605 Temperature (K) = 113.036701 142.886984 Pressure (GPa) = 1.120856 0.995441 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205258 1.167752 Potential energy (eV) = -1313.170195 -1313.132390 Total energy (eV) = -1311.964936 -1311.964638 Temperature (K) = 148.004546 143.398740 Pressure (GPa) = 1.010489 0.996946 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.441220 1.192612 Potential energy (eV) = -1313.406444 -1313.157304 Total energy (eV) = -1311.965225 -1311.964691 Temperature (K) = 176.980346 146.451613 Pressure (GPa) = 0.766863 0.976029 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.986542 1.175440 Potential energy (eV) = -1312.950986 -1313.140110 Total energy (eV) = -1311.964444 -1311.964671 Temperature (K) = 121.146394 144.342845 Pressure (GPa) = 0.972958 0.975773 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320934 1.186632 Potential energy (eV) = -1313.286017 -1313.151334 Total energy (eV) = -1311.965083 -1311.964702 Temperature (K) = 162.209383 145.717194 Pressure (GPa) = 0.719746 0.956079 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.453971 1.205727 Potential energy (eV) = -1313.418865 -1313.170443 Total energy (eV) = -1311.964894 -1311.964716 Temperature (K) = 178.546210 148.062124 Pressure (GPa) = 0.784566 0.943828 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.301114 1.212086 Potential energy (eV) = -1313.266143 -1313.176823 Total energy (eV) = -1311.965029 -1311.964737 Temperature (K) = 159.775548 148.843019 Pressure (GPa) = 0.993286 0.947125 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.060130 1.202589 Potential energy (eV) = -1313.024739 -1313.167318 Total energy (eV) = -1311.964609 -1311.964729 Temperature (K) = 130.182951 147.676764 Pressure (GPa) = 0.989440 0.949770 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.879269 1.183570 Potential energy (eV) = -1312.843626 -1313.148277 Total energy (eV) = -1311.964358 -1311.964707 Temperature (K) = 107.973322 145.341268 Pressure (GPa) = 1.028713 0.954414 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.119990 1.180038 Potential energy (eV) = -1313.084675 -1313.144744 Total energy (eV) = -1311.964686 -1311.964706 Temperature (K) = 137.533599 144.907509 Pressure (GPa) = 0.959749 0.954710 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.299871 1.186345 Potential energy (eV) = -1313.264191 -1313.151031 Total energy (eV) = -1311.964320 -1311.964686 Temperature (K) = 159.622900 145.682003 Pressure (GPa) = 0.723905 0.942562 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.986908 1.176373 Potential energy (eV) = -1312.951535 -1313.141056 Total energy (eV) = -1311.964627 -1311.964683 Temperature (K) = 121.191350 144.457470 Pressure (GPa) = 0.961814 0.943525 ** Time : 1.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.069774 1.171297 Potential energy (eV) = -1313.034070 -1313.135961 Total energy (eV) = -1311.964296 -1311.964664 Temperature (K) = 131.367209 143.834124 Pressure (GPa) = 0.936151 0.943174 ** Time : 1.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237270 1.174296 Potential energy (eV) = -1313.202327 -1313.138978 Total energy (eV) = -1311.965057 -1311.964682 Temperature (K) = 151.935542 144.202371 Pressure (GPa) = 1.057719 0.948380 ** Time : 1.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.041590 1.168526 Potential energy (eV) = -1313.006283 -1313.133209 Total energy (eV) = -1311.964693 -1311.964682 Temperature (K) = 127.906234 143.493843 Pressure (GPa) = 1.147619 0.957043 ** Time : 1.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.385181 1.177553 Potential energy (eV) = -1313.350301 -1313.142254 Total energy (eV) = -1311.965120 -1311.964701 Temperature (K) = 170.098850 144.602385 Pressure (GPa) = 0.701409 0.946392 ** Time : 1.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471425 1.189308 Potential energy (eV) = -1313.436567 -1313.154027 Total energy (eV) = -1311.965142 -1311.964718 Temperature (K) = 180.689499 146.045870 Pressure (GPa) = 0.830841 0.941770 ** Time : 1.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.180230 1.188959 Potential energy (eV) = -1313.144648 -1313.153666 Total energy (eV) = -1311.964418 -1311.964707 Temperature (K) = 144.931116 146.002994 Pressure (GPa) = 0.974407 0.943025 ** Time : 1.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.239578 1.190834 Potential energy (eV) = -1313.204510 -1313.155549 Total energy (eV) = -1311.964932 -1311.964715 Temperature (K) = 152.218997 146.233217 Pressure (GPa) = 0.751248 0.935922 ** Time : 1.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261091 1.193343 Potential energy (eV) = -1313.225955 -1313.158064 Total energy (eV) = -1311.964864 -1311.964720 Temperature (K) = 154.860744 146.541343 Pressure (GPa) = 0.981088 0.937535 ** Time : 1.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.399438 1.200450 Potential energy (eV) = -1313.364346 -1313.165177 Total energy (eV) = -1311.964908 -1311.964727 Temperature (K) = 171.849607 147.414041 Pressure (GPa) = 0.976358 0.938874 ** Time : 1.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.386374 1.206647 Potential energy (eV) = -1313.351289 -1313.171380 Total energy (eV) = -1311.964915 -1311.964733 Temperature (K) = 170.245318 148.175084 Pressure (GPa) = 0.921631 0.938299 ** Time : 1.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.963007 1.198788 Potential energy (eV) = -1312.927414 -1313.163511 Total energy (eV) = -1311.964408 -1311.964723 Temperature (K) = 118.256266 147.209961 Pressure (GPa) = 1.137531 0.944726 ** Time : 1.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244243 1.200208 Potential energy (eV) = -1313.208795 -1313.164926 Total energy (eV) = -1311.964552 -1311.964717 Temperature (K) = 152.791805 147.384393 Pressure (GPa) = 0.800757 0.940227 ** Time : 1.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.533970 1.210322 Potential energy (eV) = -1313.499501 -1313.175064 Total energy (eV) = -1311.965531 -1311.964742 Temperature (K) = 188.369989 148.626381 Pressure (GPa) = 0.908841 0.939276 ** Time : 1.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.110919 1.207399 Potential energy (eV) = -1313.075393 -1313.172133 Total energy (eV) = -1311.964474 -1311.964734 Temperature (K) = 136.419800 148.267364 Pressure (GPa) = 1.100588 0.944020 ** Time : 1.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270392 1.209199 Potential energy (eV) = -1313.235524 -1313.173944 Total energy (eV) = -1311.965133 -1311.964746 Temperature (K) = 156.002816 148.488377 Pressure (GPa) = 0.865405 0.941774 ** Time : 1.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.157277 1.207756 Potential energy (eV) = -1313.122116 -1313.172504 Total energy (eV) = -1311.964839 -1311.964748 Temperature (K) = 142.112480 148.311269 Pressure (GPa) = 1.004024 0.943503 ** Time : 1.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080161 1.204308 Potential energy (eV) = -1313.044143 -1313.169035 Total energy (eV) = -1311.963981 -1311.964727 Temperature (K) = 132.642744 147.887795 Pressure (GPa) = 0.982158 0.944548 ** Time : 1.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.742714 1.218476 Potential energy (eV) = -1313.708835 -1313.183240 Total energy (eV) = -1311.966121 -1311.964764 Temperature (K) = 214.003515 149.627682 Pressure (GPa) = 0.661380 0.937096 ** Time : 1.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.195331 1.217883 Potential energy (eV) = -1313.159418 -1313.182630 Total energy (eV) = -1311.964087 -1311.964747 Temperature (K) = 146.785502 149.554806 Pressure (GPa) = 0.856940 0.935041 ** Time : 2.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.437754 1.223380 Potential energy (eV) = -1313.403151 -1313.188143 Total energy (eV) = -1311.965397 -1311.964763 Temperature (K) = 176.554731 150.229804 Pressure (GPa) = 0.924837 0.934786 ** Time : 2.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.015890 1.218319 Potential energy (eV) = -1312.980152 -1313.183070 Total energy (eV) = -1311.964261 -1311.964751 Temperature (K) = 124.750325 149.608353 Pressure (GPa) = 0.888165 0.933649 ** Time : 2.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.821221 1.208864 Potential energy (eV) = -1312.785338 -1313.173600 Total energy (eV) = -1311.964117 -1311.964736 Temperature (K) = 100.845144 148.447325 Pressure (GPa) = 0.940970 0.933823 ** Time : 2.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.417216 1.213710 Potential energy (eV) = -1313.382516 -1313.178458 Total energy (eV) = -1311.965300 -1311.964749 Temperature (K) = 174.032753 149.042335 Pressure (GPa) = 0.859508 0.932095 ** Time : 2.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314429 1.215999 Potential energy (eV) = -1313.279095 -1313.180746 Total energy (eV) = -1311.964666 -1311.964747 Temperature (K) = 161.410589 149.323431 Pressure (GPa) = 0.884568 0.931015 ** Time : 2.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.143296 1.214383 Potential energy (eV) = -1313.108185 -1313.179133 Total energy (eV) = -1311.964889 -1311.964750 Temperature (K) = 140.395622 149.125036 Pressure (GPa) = 0.992706 0.932385 ** Time : 2.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080981 1.211483 Potential energy (eV) = -1313.045531 -1313.176229 Total energy (eV) = -1311.964550 -1311.964746 Temperature (K) = 132.743380 148.768913 Pressure (GPa) = 0.875254 0.931143 ** Time : 2.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.992917 1.206833 Potential energy (eV) = -1312.957333 -1313.171571 Total energy (eV) = -1311.964416 -1311.964739 Temperature (K) = 121.929185 148.197855 Pressure (GPa) = 1.064202 0.933975 ** Time : 2.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.191198 1.206507 Potential energy (eV) = -1313.156080 -1313.171249 Total energy (eV) = -1311.964883 -1311.964742 Temperature (K) = 146.277877 148.157855 Pressure (GPa) = 1.092149 0.937270 ** Time : 2.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.161966 1.205598 Potential energy (eV) = -1313.126617 -1313.170338 Total energy (eV) = -1311.964651 -1311.964740 Temperature (K) = 142.688237 148.046230 Pressure (GPa) = 0.935479 0.937233 ** Time : 2.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.027019 1.202026 Potential energy (eV) = -1312.991507 -1313.166761 Total energy (eV) = -1311.964488 -1311.964735 Temperature (K) = 126.116947 147.607645 Pressure (GPa) = 0.971221 0.937913 ** Time : 2.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.307445 1.204093 Potential energy (eV) = -1313.272268 -1313.168830 Total energy (eV) = -1311.964822 -1311.964736 Temperature (K) = 160.552995 147.861475 Pressure (GPa) = 0.821685 0.935634 ** Time : 2.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.332844 1.206569 Potential energy (eV) = -1313.297431 -1313.171303 Total energy (eV) = -1311.964587 -1311.964734 Temperature (K) = 163.671897 148.165522 Pressure (GPa) = 0.740352 0.931879 ** Time : 2.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.316052 1.208635 Potential energy (eV) = -1313.281193 -1313.173376 Total energy (eV) = -1311.965141 -1311.964741 Temperature (K) = 161.609913 148.419189 Pressure (GPa) = 0.844450 0.930229 ** Time : 2.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237566 1.209171 Potential energy (eV) = -1313.202188 -1313.173910 Total energy (eV) = -1311.964622 -1311.964739 Temperature (K) = 151.971867 148.484980 Pressure (GPa) = 0.819084 0.928171 ** Time : 2.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.115091 1.207460 Potential energy (eV) = -1313.079877 -1313.172200 Total energy (eV) = -1311.964786 -1311.964740 Temperature (K) = 136.932127 148.274928 Pressure (GPa) = 1.128150 0.931807 ** Time : 2.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.054033 1.204721 Potential energy (eV) = -1313.018547 -1313.169456 Total energy (eV) = -1311.964514 -1311.964736 Temperature (K) = 129.434186 147.938486 Pressure (GPa) = 1.021752 0.933413 ** Time : 2.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297079 1.206341 Potential energy (eV) = -1313.261846 -1313.171077 Total energy (eV) = -1311.964767 -1311.964736 Temperature (K) = 159.280048 148.137461 Pressure (GPa) = 0.760049 0.930371 ** Time : 2.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466734 1.210830 Potential energy (eV) = -1313.431926 -1313.175575 Total energy (eV) = -1311.965193 -1311.964744 Temperature (K) = 180.113440 148.688771 Pressure (GPa) = 0.907872 0.929984 ** Time : 2.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.327379 1.212806 Potential energy (eV) = -1313.291905 -1313.177546 Total energy (eV) = -1311.964526 -1311.964741 Temperature (K) = 163.000842 148.931348 Pressure (GPa) = 0.775781 0.927370 ** Time : 3.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.109274 1.211080 Potential energy (eV) = -1313.074006 -1313.175821 Total energy (eV) = -1311.964733 -1311.964740 Temperature (K) = 136.217690 148.719454 Pressure (GPa) = 0.912252 0.927118 ** Time : 3.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.057557 1.208563 Potential energy (eV) = -1313.022032 -1313.173300 Total energy (eV) = -1311.964475 -1311.964736 Temperature (K) = 129.866930 148.410396 Pressure (GPa) = 1.130232 0.930448 ** Time : 3.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.307600 1.210161 Potential energy (eV) = -1313.272350 -1313.174897 Total energy (eV) = -1311.964749 -1311.964736 Temperature (K) = 160.572016 148.606551 Pressure (GPa) = 1.066238 0.932638 ** Time : 3.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.467593 1.214247 Potential energy (eV) = -1313.432574 -1313.178987 Total energy (eV) = -1311.964982 -1311.964740 Temperature (K) = 180.218923 149.108335 Pressure (GPa) = 0.898935 0.932103 ** Time : 3.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.253764 1.214865 Potential energy (eV) = -1313.218456 -1313.179604 Total energy (eV) = -1311.964692 -1311.964739 Temperature (K) = 153.961001 149.184158 Pressure (GPa) = 0.927271 0.932027 ** Time : 3.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.214030 1.214852 Potential energy (eV) = -1313.178602 -1313.179589 Total energy (eV) = -1311.964572 -1311.964737 Temperature (K) = 149.081655 149.182581 Pressure (GPa) = 0.941651 0.932175 ** Time : 3.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.272203 1.215721 Potential energy (eV) = -1313.236856 -1313.180456 Total energy (eV) = -1311.964653 -1311.964736 Temperature (K) = 156.225280 149.289288 Pressure (GPa) = 0.982334 0.932935 ** Time : 3.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.223848 1.215842 Potential energy (eV) = -1313.188489 -1313.180576 Total energy (eV) = -1311.964641 -1311.964734 Temperature (K) = 150.287324 149.304185 Pressure (GPa) = 0.965034 0.933415 ** Time : 3.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297919 1.217049 Potential energy (eV) = -1313.262786 -1313.181785 Total energy (eV) = -1311.964868 -1311.964736 Temperature (K) = 159.383135 149.452404 Pressure (GPa) = 0.906918 0.933025 ** Time : 3.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358338 1.219097 Potential energy (eV) = -1313.323260 -1313.183836 Total energy (eV) = -1311.964923 -1311.964739 Temperature (K) = 166.802510 149.703855 Pressure (GPa) = 0.869318 0.932102 ** Time : 3.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.138600 1.217947 Potential energy (eV) = -1313.102938 -1313.182680 Total energy (eV) = -1311.964338 -1311.964733 Temperature (K) = 139.818949 149.562642 Pressure (GPa) = 0.998179 0.933046 ** Time : 3.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270845 1.218692 Potential energy (eV) = -1313.235703 -1313.183427 Total energy (eV) = -1311.964858 -1311.964735 Temperature (K) = 156.058458 149.654133 Pressure (GPa) = 0.796866 0.931128 ** Time : 3.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.175170 1.218087 Potential energy (eV) = -1313.139691 -1313.182819 Total energy (eV) = -1311.964522 -1311.964732 Temperature (K) = 144.309665 149.579904 Pressure (GPa) = 0.899891 0.930694 ** Time : 3.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362297 1.220063 Potential energy (eV) = -1313.327182 -1313.184797 Total energy (eV) = -1311.964885 -1311.964734 Temperature (K) = 167.288754 149.822491 Pressure (GPa) = 0.991545 0.931527 ** Time : 3.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.223724 1.220112 Potential energy (eV) = -1313.188555 -1313.184848 Total energy (eV) = -1311.964832 -1311.964735 Temperature (K) = 150.272054 149.828566 Pressure (GPa) = 0.978502 0.932162 ** Time : 3.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.941532 1.216398 Potential energy (eV) = -1312.905863 -1313.181128 Total energy (eV) = -1311.964332 -1311.964730 Temperature (K) = 115.619163 149.372441 Pressure (GPa) = 0.996229 0.933016 ** Time : 3.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.273143 1.217144 Potential energy (eV) = -1313.238084 -1313.181877 Total energy (eV) = -1311.964941 -1311.964733 Temperature (K) = 156.340666 149.464128 Pressure (GPa) = 0.793018 0.931174 ** Time : 3.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.269712 1.217827 Potential energy (eV) = -1313.234381 -1313.182559 Total energy (eV) = -1311.964668 -1311.964732 Temperature (K) = 155.919396 149.547962 Pressure (GPa) = 0.845789 0.930065 ** Time : 3.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167868 1.217187 Potential energy (eV) = -1313.132538 -1313.181918 Total energy (eV) = -1311.964671 -1311.964731 Temperature (K) = 143.412976 149.469309 Pressure (GPa) = 0.906730 0.929766 ** Time : 3.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.041710 1.214965 Potential energy (eV) = -1313.006425 -1313.179696 Total energy (eV) = -1311.964714 -1311.964731 Temperature (K) = 127.921010 149.196546 Pressure (GPa) = 1.043220 0.931202 ** Time : 4.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.031100 1.212667 Potential energy (eV) = -1312.995532 -1313.177394 Total energy (eV) = -1311.964432 -1311.964727 Temperature (K) = 126.618036 148.914314 Pressure (GPa) = 1.060934 0.932824 ** Time : 4.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207025 1.212597 Potential energy (eV) = -1313.171693 -1313.177324 Total energy (eV) = -1311.964668 -1311.964726 Temperature (K) = 148.221485 148.905761 Pressure (GPa) = 0.873140 0.932087 ** Time : 4.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.331009 1.214041 Potential energy (eV) = -1313.296039 -1313.178772 Total energy (eV) = -1311.965030 -1311.964730 Temperature (K) = 163.446548 149.083087 Pressure (GPa) = 0.760864 0.929999 ** Time : 4.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.141624 1.213169 Potential energy (eV) = -1313.105908 -1313.177894 Total energy (eV) = -1311.964283 -1311.964725 Temperature (K) = 140.190317 148.975946 Pressure (GPa) = 0.849520 0.929029 ** Time : 4.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366042 1.214989 Potential energy (eV) = -1313.331197 -1313.179719 Total energy (eV) = -1311.965154 -1311.964730 Temperature (K) = 167.748650 149.199430 Pressure (GPa) = 0.854760 0.928145 ** Time : 4.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.102953 1.213671 Potential energy (eV) = -1313.067340 -1313.178397 Total energy (eV) = -1311.964386 -1311.964726 Temperature (K) = 135.441545 149.037573 Pressure (GPa) = 0.986770 0.928835 ** Time : 4.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.126114 1.212653 Potential energy (eV) = -1313.090975 -1313.177380 Total energy (eV) = -1311.964862 -1311.964727 Temperature (K) = 138.285631 148.912550 Pressure (GPa) = 0.975638 0.929379 ** Time : 4.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.291539 1.213559 Potential energy (eV) = -1313.256401 -1313.178288 Total energy (eV) = -1311.964863 -1311.964729 Temperature (K) = 158.599689 149.023897 Pressure (GPa) = 0.941354 0.929517 ** Time : 4.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.268234 1.214181 Potential energy (eV) = -1313.232780 -1313.178908 Total energy (eV) = -1311.964547 -1311.964727 Temperature (K) = 155.737850 149.100191 Pressure (GPa) = 0.998050 0.930296 ** Time : 4.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.176622 1.213759 Potential energy (eV) = -1313.141578 -1313.178488 Total energy (eV) = -1311.964955 -1311.964729 Temperature (K) = 144.488074 149.048370 Pressure (GPa) = 0.898716 0.929941 ** Time : 4.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.146039 1.213006 Potential energy (eV) = -1313.110592 -1313.177734 Total energy (eV) = -1311.964553 -1311.964728 Temperature (K) = 140.732445 148.955971 Pressure (GPa) = 0.862022 0.929186 ** Time : 4.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.342366 1.214428 Potential energy (eV) = -1313.307444 -1313.179159 Total energy (eV) = -1311.965077 -1311.964731 Temperature (K) = 164.841269 149.130534 Pressure (GPa) = 0.992641 0.929883 ** Time : 4.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.330063 1.215685 Potential energy (eV) = -1313.295059 -1313.180419 Total energy (eV) = -1311.964996 -1311.964734 Temperature (K) = 163.330433 149.284881 Pressure (GPa) = 1.033879 0.931014 ** Time : 4.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.107552 1.214522 Potential energy (eV) = -1313.072018 -1313.179253 Total energy (eV) = -1311.964465 -1311.964731 Temperature (K) = 136.006305 149.142101 Pressure (GPa) = 0.914752 0.930839 ** Time : 4.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.127911 1.213601 Potential energy (eV) = -1313.092597 -1313.178332 Total energy (eV) = -1311.964686 -1311.964731 Temperature (K) = 138.506346 149.028954 Pressure (GPa) = 0.925788 0.930785 ** Time : 4.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320126 1.214722 Potential energy (eV) = -1313.284776 -1313.179452 Total energy (eV) = -1311.964650 -1311.964730 Temperature (K) = 162.110127 149.166651 Pressure (GPa) = 0.854436 0.929982 ** Time : 4.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471025 1.217392 Potential energy (eV) = -1313.436117 -1313.182126 Total energy (eV) = -1311.965093 -1311.964734 Temperature (K) = 180.640356 149.494502 Pressure (GPa) = 0.800860 0.928636 ** Time : 4.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.380224 1.219070 Potential energy (eV) = -1313.345298 -1313.183808 Total energy (eV) = -1311.965074 -1311.964737 Temperature (K) = 169.490179 149.700643 Pressure (GPa) = 0.885578 0.928193 ** Time : 4.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357727 1.220485 Potential energy (eV) = -1313.322492 -1313.185223 Total energy (eV) = -1311.964765 -1311.964738 Temperature (K) = 166.727551 149.874387 Pressure (GPa) = 0.779333 0.926674 ** Time : 4.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.274229 1.221028 Potential energy (eV) = -1313.239097 -1313.185767 Total energy (eV) = -1311.964868 -1311.964739 Temperature (K) = 156.474041 149.941050 Pressure (GPa) = 0.908970 0.926495 ** Time : 5.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.017936 1.218997 Potential energy (eV) = -1312.982324 -1313.183733 Total energy (eV) = -1311.964388 -1311.964735 Temperature (K) = 125.001472 149.691654 Pressure (GPa) = 0.944128 0.926671 Molecular dynamics production : ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337337 1.337337 Potential energy (eV) = -1313.302463 -1313.302463 Total energy (eV) = -1311.965125 -1311.965125 Temperature (K) = 164.223694 164.223694 Pressure (GPa) = 0.799151 0.799151 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.379686 1.358512 Potential energy (eV) = -1313.345003 -1313.323733 Total energy (eV) = -1311.965317 -1311.965221 Temperature (K) = 169.424045 166.823870 Pressure (GPa) = 0.984829 0.891990 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.142339 1.286454 Potential energy (eV) = -1313.106917 -1313.251461 Total energy (eV) = -1311.964578 -1311.965007 Temperature (K) = 140.278144 157.975294 Pressure (GPa) = 0.964208 0.916063 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.174330 1.258423 Potential energy (eV) = -1313.139414 -1313.223449 Total energy (eV) = -1311.965084 -1311.965026 Temperature (K) = 144.206617 154.533125 Pressure (GPa) = 0.888874 0.909265 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.970821 1.200903 Potential energy (eV) = -1312.934991 -1313.165758 Total energy (eV) = -1311.964171 -1311.964855 Temperature (K) = 119.215826 147.469665 Pressure (GPa) = 1.009858 0.929384 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.375246 1.229960 Potential energy (eV) = -1313.340459 -1313.194875 Total energy (eV) = -1311.965213 -1311.964915 Temperature (K) = 168.878877 151.037867 Pressure (GPa) = 0.857623 0.917424 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.188567 1.224047 Potential energy (eV) = -1313.153250 -1313.188928 Total energy (eV) = -1311.964683 -1311.964882 Temperature (K) = 145.954907 150.311730 Pressure (GPa) = 0.908663 0.916172 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.003554 1.196485 Potential energy (eV) = -1312.968035 -1313.161317 Total energy (eV) = -1311.964480 -1311.964831 Temperature (K) = 123.235492 146.927200 Pressure (GPa) = 0.932559 0.918221 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.273169 1.205006 Potential energy (eV) = -1313.237956 -1313.169832 Total energy (eV) = -1311.964786 -1311.964826 Temperature (K) = 156.343933 147.973504 Pressure (GPa) = 0.848164 0.910436 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.165080 1.201013 Potential energy (eV) = -1313.129532 -1313.165802 Total energy (eV) = -1311.964452 -1311.964789 Temperature (K) = 143.070646 147.483218 Pressure (GPa) = 0.898681 0.909261 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.231912 1.203822 Potential energy (eV) = -1313.196704 -1313.168611 Total energy (eV) = -1311.964792 -1311.964789 Temperature (K) = 151.277520 147.828155 Pressure (GPa) = 0.807711 0.900029 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356412 1.216538 Potential energy (eV) = -1313.321685 -1313.181367 Total energy (eV) = -1311.965273 -1311.964830 Temperature (K) = 166.565989 149.389641 Pressure (GPa) = 0.756188 0.888042 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.112480 1.208533 Potential energy (eV) = -1313.077062 -1313.173344 Total energy (eV) = -1311.964582 -1311.964810 Temperature (K) = 136.611466 148.406704 Pressure (GPa) = 1.008392 0.897300 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.230603 1.210110 Potential energy (eV) = -1313.195624 -1313.174935 Total energy (eV) = -1311.965022 -1311.964826 Temperature (K) = 151.116766 148.600280 Pressure (GPa) = 0.972527 0.902673 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.128655 1.204679 Potential energy (eV) = -1313.093392 -1313.169499 Total energy (eV) = -1311.964737 -1311.964820 Temperature (K) = 138.597727 147.933443 Pressure (GPa) = 0.828383 0.897721 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.114032 1.199014 Potential energy (eV) = -1313.078588 -1313.163817 Total energy (eV) = -1311.964556 -1311.964803 Temperature (K) = 136.802039 147.237731 Pressure (GPa) = 0.916801 0.898913 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.332034 1.206839 Potential energy (eV) = -1313.297082 -1313.171656 Total energy (eV) = -1311.965049 -1311.964818 Temperature (K) = 163.572421 148.198595 Pressure (GPa) = 0.896999 0.898801 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.999622 1.195327 Potential energy (eV) = -1312.964047 -1313.160122 Total energy (eV) = -1311.964425 -1311.964796 Temperature (K) = 122.752596 146.784928 Pressure (GPa) = 1.009614 0.904957 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.137501 1.192283 Potential energy (eV) = -1313.102295 -1313.157079 Total energy (eV) = -1311.964793 -1311.964796 Temperature (K) = 139.684030 146.411197 Pressure (GPa) = 0.907682 0.905100 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.296640 1.197501 Potential energy (eV) = -1313.261517 -1313.162301 Total energy (eV) = -1311.964878 -1311.964800 Temperature (K) = 159.226064 147.051940 Pressure (GPa) = 0.963510 0.908021 ** Time : 1.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.136577 1.194600 Potential energy (eV) = -1313.100776 -1313.159371 Total energy (eV) = -1311.964199 -1311.964771 Temperature (K) = 139.570531 146.695682 Pressure (GPa) = 1.069897 0.915729 ** Time : 1.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.260861 1.197612 Potential energy (eV) = -1313.225784 -1313.162390 Total energy (eV) = -1311.964923 -1311.964778 Temperature (K) = 154.832487 147.065537 Pressure (GPa) = 0.903114 0.915156 ** Time : 1.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.170224 1.196421 Potential energy (eV) = -1313.134637 -1313.161183 Total energy (eV) = -1311.964413 -1311.964762 Temperature (K) = 143.702294 146.919309 Pressure (GPa) = 0.913226 0.915072 ** Time : 1.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340686 1.202432 Potential energy (eV) = -1313.305609 -1313.167201 Total energy (eV) = -1311.964923 -1311.964769 Temperature (K) = 164.634902 147.657459 Pressure (GPa) = 0.928731 0.915641 ** Time : 1.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.440722 1.211964 Potential energy (eV) = -1313.405869 -1313.176748 Total energy (eV) = -1311.965147 -1311.964784 Temperature (K) = 176.919190 148.827928 Pressure (GPa) = 0.879822 0.914208 ** Time : 1.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.251596 1.213488 Potential energy (eV) = -1313.216292 -1313.178269 Total energy (eV) = -1311.964696 -1311.964781 Temperature (K) = 153.694750 149.015114 Pressure (GPa) = 0.908094 0.913973 ** Time : 1.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.316533 1.217304 Potential energy (eV) = -1313.281615 -1313.182096 Total energy (eV) = -1311.965082 -1311.964792 Temperature (K) = 161.668918 149.483773 Pressure (GPa) = 0.955386 0.915507 ** Time : 1.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345994 1.221900 Potential energy (eV) = -1313.310732 -1313.186690 Total energy (eV) = -1311.964738 -1311.964790 Temperature (K) = 165.286733 150.048165 Pressure (GPa) = 0.954627 0.916904 ** Time : 1.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.328123 1.225563 Potential energy (eV) = -1313.293151 -1313.190361 Total energy (eV) = -1311.965029 -1311.964798 Temperature (K) = 163.092132 150.497957 Pressure (GPa) = 0.941663 0.917758 ** Time : 1.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336256 1.229253 Potential energy (eV) = -1313.301322 -1313.194060 Total energy (eV) = -1311.965066 -1311.964807 Temperature (K) = 164.090852 150.951053 Pressure (GPa) = 0.873286 0.916275 ** Time : 1.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.192100 1.228055 Potential energy (eV) = -1313.156546 -1313.192850 Total energy (eV) = -1311.964446 -1311.964795 Temperature (K) = 146.388705 150.803881 Pressure (GPa) = 0.987371 0.918569 ** Time : 1.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.158785 1.225890 Potential energy (eV) = -1313.123632 -1313.190687 Total energy (eV) = -1311.964847 -1311.964797 Temperature (K) = 142.297643 150.538061 Pressure (GPa) = 1.150171 0.925806 ** Time : 1.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.092737 1.221855 Potential energy (eV) = -1313.057053 -1313.186637 Total energy (eV) = -1311.964316 -1311.964782 Temperature (K) = 134.187022 150.042575 Pressure (GPa) = 0.826351 0.922793 ** Time : 1.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.242484 1.222462 Potential energy (eV) = -1313.207430 -1313.187249 Total energy (eV) = -1311.964947 -1311.964787 Temperature (K) = 152.575756 150.117080 Pressure (GPa) = 0.923093 0.922801 ** Time : 1.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323524 1.225349 Potential energy (eV) = -1313.288234 -1313.190134 Total energy (eV) = -1311.964710 -1311.964785 Temperature (K) = 162.527447 150.471662 Pressure (GPa) = 1.017656 0.925512 ** Time : 1.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.293975 1.227255 Potential energy (eV) = -1313.258644 -1313.192037 Total energy (eV) = -1311.964669 -1311.964782 Temperature (K) = 158.898877 150.705751 Pressure (GPa) = 0.913501 0.925178 ** Time : 1.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.074022 1.223114 Potential energy (eV) = -1313.038639 -1313.187891 Total energy (eV) = -1311.964617 -1311.964777 Temperature (K) = 131.888873 150.197187 Pressure (GPa) = 0.948224 0.925801 ** Time : 1.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.049729 1.218551 Potential energy (eV) = -1313.014093 -1313.183318 Total energy (eV) = -1311.964364 -1311.964766 Temperature (K) = 128.905700 149.636885 Pressure (GPa) = 1.024229 0.928391 ** Time : 1.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.250508 1.219371 Potential energy (eV) = -1313.215352 -1313.184139 Total energy (eV) = -1311.964845 -1311.964768 Temperature (K) = 153.561096 149.737505 Pressure (GPa) = 0.969977 0.929457 ** Time : 2.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.247542 1.220075 Potential energy (eV) = -1313.212274 -1313.184842 Total energy (eV) = -1311.964733 -1311.964768 Temperature (K) = 153.196891 149.823990 Pressure (GPa) = 0.859086 0.927698 ** Time : 2.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.220837 1.220094 Potential energy (eV) = -1313.185709 -1313.184864 Total energy (eV) = -1311.964872 -1311.964770 Temperature (K) = 149.917577 149.826273 Pressure (GPa) = 0.790189 0.924344 ** Time : 2.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167623 1.218844 Potential energy (eV) = -1313.132307 -1313.183612 Total energy (eV) = -1311.964683 -1311.964768 Temperature (K) = 143.382950 149.672860 Pressure (GPa) = 0.906473 0.923919 ** Time : 2.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.140357 1.217019 Potential energy (eV) = -1313.104824 -1313.181780 Total energy (eV) = -1311.964467 -1311.964761 Temperature (K) = 140.034650 149.448716 Pressure (GPa) = 0.968759 0.924961 ** Time : 2.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270553 1.218236 Potential energy (eV) = -1313.235525 -1313.183001 Total energy (eV) = -1311.964972 -1311.964766 Temperature (K) = 156.022700 149.598124 Pressure (GPa) = 0.932317 0.925129 ** Time : 2.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.136670 1.216423 Potential energy (eV) = -1313.101394 -1313.181188 Total energy (eV) = -1311.964724 -1311.964765 Temperature (K) = 139.581988 149.375544 Pressure (GPa) = 0.996942 0.926725 ** Time : 2.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100755 1.213909 Potential energy (eV) = -1313.065338 -1313.178669 Total energy (eV) = -1311.964582 -1311.964761 Temperature (K) = 135.171661 149.066764 Pressure (GPa) = 0.970997 0.927687 ** Time : 2.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.195520 1.213517 Potential energy (eV) = -1313.160280 -1313.178278 Total energy (eV) = -1311.964759 -1311.964761 Temperature (K) = 146.808726 149.018720 Pressure (GPa) = 0.927517 0.927683 ** Time : 2.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.083334 1.210805 Potential energy (eV) = -1313.047948 -1313.175563 Total energy (eV) = -1311.964615 -1311.964758 Temperature (K) = 133.032299 148.685670 Pressure (GPa) = 0.882630 0.926745 ** Time : 2.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.270791 1.212029 Potential energy (eV) = -1313.235492 -1313.176786 Total energy (eV) = -1311.964701 -1311.964757 Temperature (K) = 156.051875 148.836001 Pressure (GPa) = 0.874785 0.925684 ** Time : 2.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.317858 1.214146 Potential energy (eV) = -1313.282782 -1313.178906 Total energy (eV) = -1311.964924 -1311.964760 Temperature (K) = 161.831637 149.095913 Pressure (GPa) = 0.992932 0.927029 ** Time : 2.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.179839 1.213473 Potential energy (eV) = -1313.144346 -1313.178228 Total energy (eV) = -1311.964508 -1311.964755 Temperature (K) = 144.883045 149.013308 Pressure (GPa) = 0.955403 0.927586 ** Time : 2.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.177972 1.212791 Potential energy (eV) = -1313.142799 -1313.177547 Total energy (eV) = -1311.964827 -1311.964756 Temperature (K) = 144.653811 148.929472 Pressure (GPa) = 0.933984 0.927709 ** Time : 2.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.146158 1.211533 Potential energy (eV) = -1313.110689 -1313.176286 Total energy (eV) = -1311.964531 -1311.964752 Temperature (K) = 140.747100 148.775087 Pressure (GPa) = 1.098254 0.930927 ** Time : 2.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.470988 1.216338 Potential energy (eV) = -1313.436033 -1313.181096 Total energy (eV) = -1311.965045 -1311.964758 Temperature (K) = 180.635854 149.365101 Pressure (GPa) = 0.872927 0.929852 ** Time : 2.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348469 1.218740 Potential energy (eV) = -1313.313411 -1313.183501 Total energy (eV) = -1311.964943 -1311.964761 Temperature (K) = 165.590595 149.660110 Pressure (GPa) = 0.892582 0.929175 ** Time : 2.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.166963 1.217816 Potential energy (eV) = -1313.131574 -1313.182574 Total energy (eV) = -1311.964611 -1311.964758 Temperature (K) = 143.301945 149.546572 Pressure (GPa) = 0.973890 0.929973 ** Time : 2.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.191243 1.217350 Potential energy (eV) = -1313.155874 -1313.182106 Total energy (eV) = -1311.964632 -1311.964756 Temperature (K) = 146.283421 149.489323 Pressure (GPa) = 1.059244 0.932241 ** Time : 2.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.318681 1.219097 Potential energy (eV) = -1313.283613 -1313.183856 Total energy (eV) = -1311.964932 -1311.964759 Temperature (K) = 161.932693 149.703864 Pressure (GPa) = 0.957637 0.932679 ** Time : 2.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.280463 1.220137 Potential energy (eV) = -1313.245352 -1313.184898 Total energy (eV) = -1311.964890 -1311.964761 Temperature (K) = 157.239548 149.831588 Pressure (GPa) = 0.981331 0.933504 ** Time : 3.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.279825 1.221132 Potential energy (eV) = -1313.244707 -1313.185895 Total energy (eV) = -1311.964882 -1311.964763 Temperature (K) = 157.161253 149.953749 Pressure (GPa) = 1.027949 0.935078 ** Time : 3.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184822 1.220536 Potential energy (eV) = -1313.149352 -1313.185296 Total energy (eV) = -1311.964530 -1311.964760 Temperature (K) = 145.494939 149.880654 Pressure (GPa) = 1.029858 0.936632 ** Time : 3.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.282619 1.221538 Potential energy (eV) = -1313.247427 -1313.186298 Total energy (eV) = -1311.964808 -1311.964760 Temperature (K) = 157.504330 150.003616 Pressure (GPa) = 0.987231 0.937448 ** Time : 3.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.225174 1.221595 Potential energy (eV) = -1313.189875 -1313.186355 Total energy (eV) = -1311.964701 -1311.964759 Temperature (K) = 150.450117 150.010703 Pressure (GPa) = 0.912792 0.937056 ** Time : 3.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.329089 1.223275 Potential energy (eV) = -1313.293843 -1313.188034 Total energy (eV) = -1311.964754 -1311.964759 Temperature (K) = 163.210750 150.216954 Pressure (GPa) = 0.941115 0.937120 ** Time : 3.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.396396 1.225938 Potential energy (eV) = -1313.361401 -1313.190701 Total energy (eV) = -1311.965005 -1311.964763 Temperature (K) = 171.476103 150.544018 Pressure (GPa) = 0.886077 0.936334 ** Time : 3.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.098512 1.224008 Potential energy (eV) = -1313.063058 -1313.188767 Total energy (eV) = -1311.964546 -1311.964760 Temperature (K) = 134.896223 150.306930 Pressure (GPa) = 0.959360 0.936683 ** Time : 3.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.079568 1.221852 Potential energy (eV) = -1313.043968 -1313.186606 Total energy (eV) = -1311.964400 -1311.964754 Temperature (K) = 132.569881 150.042198 Pressure (GPa) = 0.969295 0.937170 ** Time : 3.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373975 1.224089 Potential energy (eV) = -1313.339205 -1313.188850 Total energy (eV) = -1311.965230 -1311.964761 Temperature (K) = 168.722812 150.316913 Pressure (GPa) = 0.933460 0.937115 ** Time : 3.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.218051 1.224001 Potential energy (eV) = -1313.182595 -1313.188760 Total energy (eV) = -1311.964544 -1311.964758 Temperature (K) = 149.575456 150.306167 Pressure (GPa) = 0.967445 0.937555 ** Time : 3.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.182265 1.223405 Potential energy (eV) = -1313.147344 -1313.188168 Total energy (eV) = -1311.965079 -1311.964763 Temperature (K) = 145.180978 150.232950 Pressure (GPa) = 0.922851 0.937345 ** Time : 3.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.099677 1.221663 Potential energy (eV) = -1313.064249 -1313.186423 Total energy (eV) = -1311.964572 -1311.964760 Temperature (K) = 135.039260 150.018955 Pressure (GPa) = 0.941780 0.937407 ** Time : 3.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.075867 1.219638 Potential energy (eV) = -1313.040479 -1313.184396 Total energy (eV) = -1311.964612 -1311.964758 Temperature (K) = 132.115406 149.770294 Pressure (GPa) = 0.971543 0.937882 ** Time : 3.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338821 1.221270 Potential energy (eV) = -1313.304097 -1313.186035 Total energy (eV) = -1311.965276 -1311.964765 Temperature (K) = 164.405853 149.970781 Pressure (GPa) = 0.807550 0.936096 ** Time : 3.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.018020 1.218524 Potential energy (eV) = -1312.982211 -1313.183281 Total energy (eV) = -1311.964191 -1311.964757 Temperature (K) = 125.011844 149.633498 Pressure (GPa) = 1.049627 0.937630 ** Time : 3.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.293687 1.219526 Potential energy (eV) = -1313.258834 -1313.184288 Total energy (eV) = -1311.965147 -1311.964763 Temperature (K) = 158.863498 149.756565 Pressure (GPa) = 0.962304 0.937959 ** Time : 3.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.067303 1.217523 Potential energy (eV) = -1313.031622 -1313.182280 Total energy (eV) = -1311.964320 -1311.964757 Temperature (K) = 131.063715 149.510606 Pressure (GPa) = 0.872010 0.937092 ** Time : 3.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.062056 1.215504 Potential energy (eV) = -1313.026785 -1313.180260 Total energy (eV) = -1311.964729 -1311.964756 Temperature (K) = 130.419452 149.262669 Pressure (GPa) = 0.904587 0.936669 ** Time : 3.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.280064 1.216332 Potential energy (eV) = -1313.244948 -1313.181090 Total energy (eV) = -1311.964884 -1311.964758 Temperature (K) = 157.190599 149.364310 Pressure (GPa) = 0.834350 0.935358 ** Time : 3.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359204 1.218140 Potential energy (eV) = -1313.324180 -1313.182901 Total energy (eV) = -1311.964976 -1311.964761 Temperature (K) = 166.908934 149.586393 Pressure (GPa) = 0.867898 0.934504 ** Time : 4.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261955 1.218688 Potential energy (eV) = -1313.226795 -1313.183450 Total energy (eV) = -1311.964840 -1311.964762 Temperature (K) = 154.966774 149.653648 Pressure (GPa) = 0.927513 0.934416 ** Time : 4.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.146175 1.217793 Potential energy (eV) = -1313.110930 -1313.182554 Total energy (eV) = -1311.964754 -1311.964762 Temperature (K) = 140.749179 149.543716 Pressure (GPa) = 0.880387 0.933749 ** Time : 4.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.171280 1.217225 Potential energy (eV) = -1313.135942 -1313.181986 Total energy (eV) = -1311.964662 -1311.964761 Temperature (K) = 143.832009 149.474061 Pressure (GPa) = 0.859581 0.932845 ** Time : 4.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.287062 1.218067 Potential energy (eV) = -1313.251970 -1313.182829 Total energy (eV) = -1311.964908 -1311.964762 Temperature (K) = 158.049876 149.577385 Pressure (GPa) = 0.931528 0.932829 ** Time : 4.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.290635 1.218931 Potential energy (eV) = -1313.255687 -1313.183696 Total energy (eV) = -1311.965052 -1311.964766 Temperature (K) = 158.488684 149.683471 Pressure (GPa) = 0.940065 0.932915 ** Time : 4.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.092767 1.217446 Potential energy (eV) = -1313.057457 -1313.182211 Total energy (eV) = -1311.964691 -1311.964765 Temperature (K) = 134.190658 149.501203 Pressure (GPa) = 1.018659 0.933924 ** Time : 4.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.286843 1.218253 Potential energy (eV) = -1313.251936 -1313.183022 Total energy (eV) = -1311.965093 -1311.964769 Temperature (K) = 158.023041 149.600294 Pressure (GPa) = 0.950814 0.934120 ** Time : 4.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.268972 1.218836 Potential energy (eV) = -1313.233678 -1313.183604 Total energy (eV) = -1311.964706 -1311.964768 Temperature (K) = 155.828531 149.671883 Pressure (GPa) = 0.879325 0.933490 ** Time : 4.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314760 1.219926 Potential energy (eV) = -1313.279743 -1313.184697 Total energy (eV) = -1311.964983 -1311.964770 Temperature (K) = 161.451262 149.805740 Pressure (GPa) = 0.916480 0.933297 ** Time : 4.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354191 1.221435 Potential energy (eV) = -1313.319061 -1313.186206 Total energy (eV) = -1311.964870 -1311.964772 Temperature (K) = 166.293313 149.990993 Pressure (GPa) = 0.864477 0.932524 ** Time : 4.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.217994 1.221397 Potential energy (eV) = -1313.182774 -1313.186168 Total energy (eV) = -1311.964780 -1311.964772 Temperature (K) = 149.568475 149.986299 Pressure (GPa) = 0.985761 0.933115 ** Time : 4.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.199696 1.221158 Potential energy (eV) = -1313.164553 -1313.185931 Total energy (eV) = -1311.964857 -1311.964773 Temperature (K) = 147.321530 149.957015 Pressure (GPa) = 0.935099 0.933137 ** Time : 4.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.266481 1.221651 Potential energy (eV) = -1313.231248 -1313.186423 Total energy (eV) = -1311.964766 -1311.964772 Temperature (K) = 155.522652 150.017512 Pressure (GPa) = 0.844798 0.932177 ** Time : 4.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.389643 1.223457 Potential energy (eV) = -1313.354639 -1313.188232 Total energy (eV) = -1311.964996 -1311.964775 Temperature (K) = 170.646791 150.239332 Pressure (GPa) = 0.874446 0.931556 ** Time : 4.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.415798 1.225503 Potential energy (eV) = -1313.380713 -1313.190280 Total energy (eV) = -1311.964915 -1311.964776 Temperature (K) = 173.858543 150.490600 Pressure (GPa) = 0.810501 0.930268 ** Time : 4.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.242561 1.225683 Potential energy (eV) = -1313.207265 -1313.190459 Total energy (eV) = -1311.964704 -1311.964776 Temperature (K) = 152.585261 150.512649 Pressure (GPa) = 0.861308 0.929543 ** Time : 4.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.158502 1.224983 Potential energy (eV) = -1313.123411 -1313.189760 Total energy (eV) = -1311.964908 -1311.964777 Temperature (K) = 142.262946 150.426715 Pressure (GPa) = 0.951080 0.929767 ** Time : 4.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.203882 1.224766 Potential energy (eV) = -1313.168469 -1313.189541 Total energy (eV) = -1311.964587 -1311.964775 Temperature (K) = 147.835558 150.400002 Pressure (GPa) = 0.886260 0.929318 ** Time : 4.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244480 1.224967 Potential energy (eV) = -1313.209492 -1313.189744 Total energy (eV) = -1311.965012 -1311.964777 Temperature (K) = 152.820920 150.424705 Pressure (GPa) = 0.984734 0.929884 ** Time : 4.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.166224 1.224373 Potential energy (eV) = -1313.130882 -1313.189150 Total energy (eV) = -1311.964659 -1311.964776 Temperature (K) = 143.211114 150.351840 Pressure (GPa) = 0.884067 0.929421 ** Time : 5.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.168421 1.223814 Potential energy (eV) = -1313.133289 -1313.188591 Total energy (eV) = -1311.964868 -1311.964777 Temperature (K) = 143.480988 150.283132 Pressure (GPa) = 0.778893 0.927916 ** Time : 5.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205001 1.223628 Potential energy (eV) = -1313.169836 -1313.188405 Total energy (eV) = -1311.964835 -1311.964778 Temperature (K) = 147.972922 150.260258 Pressure (GPa) = 0.897000 0.927610 ** Time : 5.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.232395 1.223714 Potential energy (eV) = -1313.197164 -1313.188491 Total energy (eV) = -1311.964769 -1311.964778 Temperature (K) = 151.336881 150.270814 Pressure (GPa) = 0.866322 0.927009 ** Time : 5.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.251174 1.223980 Potential energy (eV) = -1313.216104 -1313.188759 Total energy (eV) = -1311.964930 -1311.964779 Temperature (K) = 153.642910 150.303552 Pressure (GPa) = 0.857008 0.926329 ** Time : 5.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.077324 1.222570 Potential energy (eV) = -1313.041929 -1313.187348 Total energy (eV) = -1311.964606 -1311.964777 Temperature (K) = 132.294276 150.130386 Pressure (GPa) = 1.012431 0.927157 ** Time : 5.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.097016 1.221374 Potential energy (eV) = -1313.061455 -1313.186149 Total energy (eV) = -1311.964440 -1311.964774 Temperature (K) = 134.712424 149.983549 Pressure (GPa) = 0.941958 0.927298 ** Time : 5.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.157328 1.220770 Potential energy (eV) = -1313.122198 -1313.185545 Total energy (eV) = -1311.964871 -1311.964775 Temperature (K) = 142.118693 149.909352 Pressure (GPa) = 0.911280 0.927147 ** Time : 5.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.133243 1.219952 Potential energy (eV) = -1313.097781 -1313.184725 Total energy (eV) = -1311.964537 -1311.964773 Temperature (K) = 139.161174 149.808902 Pressure (GPa) = 0.810102 0.926053 ** Time : 5.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323145 1.220908 Potential energy (eV) = -1313.288019 -1313.185681 Total energy (eV) = -1311.964874 -1311.964774 Temperature (K) = 162.480917 149.926235 Pressure (GPa) = 0.811223 0.924990 ** Time : 5.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.180313 1.220535 Potential energy (eV) = -1313.145140 -1313.185309 Total energy (eV) = -1311.964827 -1311.964774 Temperature (K) = 144.941296 149.880502 Pressure (GPa) = 0.931405 0.925049 ** Time : 5.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.016810 1.218683 Potential energy (eV) = -1312.981026 -1313.183452 Total energy (eV) = -1311.964216 -1311.964769 Temperature (K) = 124.863208 149.653072 Pressure (GPa) = 0.917579 0.924981 ** Time : 5.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167262 1.218220 Potential energy (eV) = -1313.132434 -1313.182993 Total energy (eV) = -1311.965172 -1311.964773 Temperature (K) = 143.338571 149.596184 Pressure (GPa) = 0.922126 0.924955 ** Time : 5.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.117338 1.217319 Potential energy (eV) = -1313.081659 -1313.182088 Total energy (eV) = -1311.964321 -1311.964769 Temperature (K) = 137.208056 149.485576 Pressure (GPa) = 0.922283 0.924931 ** Time : 5.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.389231 1.218840 Potential energy (eV) = -1313.354585 -1313.183615 Total energy (eV) = -1311.965354 -1311.964774 Temperature (K) = 170.596243 149.672396 Pressure (GPa) = 0.950720 0.925159 ** Time : 5.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.186096 1.218553 Potential energy (eV) = -1313.150883 -1313.183327 Total energy (eV) = -1311.964787 -1311.964774 Temperature (K) = 145.651370 149.637124 Pressure (GPa) = 0.937541 0.925268 ** Time : 5.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.078092 1.217332 Potential energy (eV) = -1313.042516 -1313.182103 Total energy (eV) = -1311.964423 -1311.964771 Temperature (K) = 132.388685 149.487137 Pressure (GPa) = 0.894528 0.925001 ** Time : 5.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344790 1.218431 Potential energy (eV) = -1313.310061 -1313.183206 Total energy (eV) = -1311.965271 -1311.964775 Temperature (K) = 165.138869 149.622066 Pressure (GPa) = 0.883141 0.924640 ** Time : 5.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.233491 1.218559 Potential energy (eV) = -1313.198024 -1313.183333 Total energy (eV) = -1311.964533 -1311.964773 Temperature (K) = 151.471486 149.637873 Pressure (GPa) = 0.861987 0.924104 ** Time : 5.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325078 1.219462 Potential energy (eV) = -1313.290232 -1313.184239 Total energy (eV) = -1311.965154 -1311.964777 Temperature (K) = 162.718285 149.748724 Pressure (GPa) = 0.854636 0.923516 ** Time : 5.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292598 1.220077 Potential energy (eV) = -1313.257377 -1313.184853 Total energy (eV) = -1311.964779 -1311.964777 Temperature (K) = 158.729693 149.824194 Pressure (GPa) = 0.918200 0.923471 ** Time : 6.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.204467 1.219947 Potential energy (eV) = -1313.169015 -1313.184721 Total energy (eV) = -1311.964548 -1311.964775 Temperature (K) = 147.907303 149.808220 Pressure (GPa) = 0.984100 0.923976 ** Time : 6.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345354 1.220983 Potential energy (eV) = -1313.310438 -1313.185760 Total energy (eV) = -1311.965083 -1311.964777 Temperature (K) = 165.208186 149.935493 Pressure (GPa) = 0.850663 0.923370 ** Time : 6.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.203526 1.220840 Potential energy (eV) = -1313.167961 -1313.185614 Total energy (eV) = -1311.964436 -1311.964774 Temperature (K) = 147.791764 149.917921 Pressure (GPa) = 0.913855 0.923292 ** Time : 6.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356079 1.221939 Potential energy (eV) = -1313.321140 -1313.186716 Total energy (eV) = -1311.965061 -1311.964777 Temperature (K) = 166.525150 150.052939 Pressure (GPa) = 0.952310 0.923528 ** Time : 6.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.294285 1.222523 Potential energy (eV) = -1313.259160 -1313.187300 Total energy (eV) = -1311.964875 -1311.964778 Temperature (K) = 158.936966 150.124585 Pressure (GPa) = 0.859920 0.923015 ** Time : 6.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.188884 1.222254 Potential energy (eV) = -1313.153551 -1313.187030 Total energy (eV) = -1311.964668 -1311.964777 Temperature (K) = 145.993754 150.091538 Pressure (GPa) = 0.900808 0.922838 ** Time : 6.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323428 1.223057 Potential energy (eV) = -1313.288802 -1313.187838 Total energy (eV) = -1311.965374 -1311.964781 Temperature (K) = 162.515648 150.190142 Pressure (GPa) = 0.940207 0.922975 ** Time : 6.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207096 1.222931 Potential energy (eV) = -1313.171535 -1313.187710 Total energy (eV) = -1311.964440 -1311.964779 Temperature (K) = 148.230173 150.174709 Pressure (GPa) = 0.945938 0.923156 ** Time : 6.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237737 1.223047 Potential energy (eV) = -1313.203054 -1313.187830 Total energy (eV) = -1311.965317 -1311.964783 Temperature (K) = 151.992922 150.188914 Pressure (GPa) = 1.076160 0.924352 ** Time : 6.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.103518 1.222120 Potential energy (eV) = -1313.068048 -1313.186901 Total energy (eV) = -1311.964530 -1311.964781 Temperature (K) = 135.510899 150.075131 Pressure (GPa) = 0.941881 0.924488 ** Time : 6.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.266856 1.222464 Potential energy (eV) = -1313.231962 -1313.187248 Total energy (eV) = -1311.965106 -1311.964783 Temperature (K) = 155.568670 150.117389 Pressure (GPa) = 0.831680 0.923774 ** Time : 6.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314100 1.223164 Potential energy (eV) = -1313.278966 -1313.187948 Total energy (eV) = -1311.964866 -1311.964784 Temperature (K) = 161.370231 150.203289 Pressure (GPa) = 0.892407 0.923534 ** Time : 6.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.276243 1.223566 Potential energy (eV) = -1313.241151 -1313.188351 Total energy (eV) = -1311.964908 -1311.964785 Temperature (K) = 156.721325 150.252668 Pressure (GPa) = 0.832725 0.922846 ** Time : 6.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.140972 1.222945 Potential energy (eV) = -1313.105521 -1313.187728 Total energy (eV) = -1311.964548 -1311.964783 Temperature (K) = 140.110286 150.176409 Pressure (GPa) = 0.850369 0.922301 ** Time : 6.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.215145 1.222887 Potential energy (eV) = -1313.180016 -1313.187671 Total energy (eV) = -1311.964871 -1311.964784 Temperature (K) = 149.218602 150.169261 Pressure (GPa) = 0.932816 0.922380 ** Time : 6.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.182556 1.222588 Potential energy (eV) = -1313.147163 -1313.187370 Total energy (eV) = -1311.964607 -1311.964783 Temperature (K) = 145.216717 150.132576 Pressure (GPa) = 0.875101 0.922030 ** Time : 6.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.192849 1.222369 Potential energy (eV) = -1313.157714 -1313.187152 Total energy (eV) = -1311.964864 -1311.964783 Temperature (K) = 146.480715 150.105724 Pressure (GPa) = 0.870353 0.921650 ** Time : 6.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184411 1.222092 Potential energy (eV) = -1313.149197 -1313.186875 Total energy (eV) = -1311.964786 -1311.964783 Temperature (K) = 145.444548 150.071701 Pressure (GPa) = 0.924888 0.921673 ** Time : 6.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.208469 1.221993 Potential energy (eV) = -1313.173150 -1313.186776 Total energy (eV) = -1311.964681 -1311.964782 Temperature (K) = 148.398826 150.059578 Pressure (GPa) = 0.900317 0.921518 ** Time : 6.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.148971 1.221468 Potential energy (eV) = -1313.113935 -1313.186252 Total energy (eV) = -1311.964964 -1311.964784 Temperature (K) = 141.092498 149.995067 Pressure (GPa) = 0.919044 0.921501 ** Time : 7.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.055773 1.220285 Potential energy (eV) = -1313.020068 -1313.185065 Total energy (eV) = -1311.964295 -1311.964780 Temperature (K) = 129.647868 149.849730 Pressure (GPa) = 0.842410 0.920936 ** Time : 7.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.185479 1.220038 Potential energy (eV) = -1313.150590 -1313.184820 Total energy (eV) = -1311.965110 -1311.964783 Temperature (K) = 145.575694 149.819418 Pressure (GPa) = 0.928060 0.920986 ** Time : 7.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.121795 1.219346 Potential energy (eV) = -1313.086250 -1313.184126 Total energy (eV) = -1311.964455 -1311.964780 Temperature (K) = 137.755268 149.734459 Pressure (GPa) = 0.901525 0.920849 ** Time : 7.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.112463 1.218598 Potential energy (eV) = -1313.077251 -1313.183379 Total energy (eV) = -1311.964788 -1311.964780 Temperature (K) = 136.609319 149.642675 Pressure (GPa) = 1.000595 0.921407 ** Time : 7.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.145324 1.218090 Potential energy (eV) = -1313.110091 -1313.182870 Total energy (eV) = -1311.964768 -1311.964780 Temperature (K) = 140.644596 149.580188 Pressure (GPa) = 0.915735 0.921367 ** Time : 7.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244909 1.218275 Potential energy (eV) = -1313.209614 -1313.183054 Total energy (eV) = -1311.964705 -1311.964780 Temperature (K) = 152.873559 149.602901 Pressure (GPa) = 0.852712 0.920894 ** Time : 7.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340440 1.219111 Potential energy (eV) = -1313.305462 -1313.183893 Total energy (eV) = -1311.965022 -1311.964781 Temperature (K) = 164.604719 149.705653 Pressure (GPa) = 0.855592 0.920447 ** Time : 7.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.169789 1.218776 Potential energy (eV) = -1313.134422 -1313.183556 Total energy (eV) = -1311.964633 -1311.964780 Temperature (K) = 143.648942 149.664451 Pressure (GPa) = 0.858676 0.920026 ** Time : 7.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167373 1.218428 Potential energy (eV) = -1313.132004 -1313.183208 Total energy (eV) = -1311.964631 -1311.964779 Temperature (K) = 143.352273 149.621801 Pressure (GPa) = 0.891431 0.919833 ** Time : 7.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.324010 1.219137 Potential energy (eV) = -1313.288976 -1313.183918 Total energy (eV) = -1311.964966 -1311.964781 Temperature (K) = 162.587083 149.708816 Pressure (GPa) = 0.954964 0.920069 ** Time : 7.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.275760 1.219515 Potential energy (eV) = -1313.240499 -1313.184295 Total energy (eV) = -1311.964739 -1311.964780 Temperature (K) = 156.662089 149.755172 Pressure (GPa) = 0.915095 0.920036 ** Time : 7.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310218 1.220115 Potential energy (eV) = -1313.275207 -1313.184897 Total energy (eV) = -1311.964988 -1311.964782 Temperature (K) = 160.893513 149.828935 Pressure (GPa) = 0.862379 0.919654 ** Time : 7.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.264765 1.220409 Potential energy (eV) = -1313.229578 -1313.185191 Total energy (eV) = -1311.964813 -1311.964782 Temperature (K) = 155.311903 149.865008 Pressure (GPa) = 0.979243 0.920046 ** Time : 7.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.182911 1.220164 Potential energy (eV) = -1313.147431 -1313.184944 Total energy (eV) = -1311.964520 -1311.964780 Temperature (K) = 145.260321 149.834912 Pressure (GPa) = 1.035340 0.920800 ** Time : 7.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.280186 1.220554 Potential energy (eV) = -1313.245298 -1313.185336 Total energy (eV) = -1311.965113 -1311.964782 Temperature (K) = 157.205540 149.882773 Pressure (GPa) = 0.966741 0.921098 ** Time : 7.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.258828 1.220801 Potential energy (eV) = -1313.223632 -1313.185583 Total energy (eV) = -1311.964804 -1311.964783 Temperature (K) = 154.582868 149.913096 Pressure (GPa) = 0.959224 0.921344 ** Time : 7.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.313236 1.221393 Potential energy (eV) = -1313.278219 -1313.186177 Total energy (eV) = -1311.964983 -1311.964784 Temperature (K) = 161.264075 149.985859 Pressure (GPa) = 0.950186 0.921529 ** Time : 7.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.206499 1.221298 Potential energy (eV) = -1313.171307 -1313.186082 Total energy (eV) = -1311.964808 -1311.964784 Temperature (K) = 148.156935 149.974209 Pressure (GPa) = 1.051783 0.922358 ** Time : 7.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.212649 1.221243 Potential energy (eV) = -1313.177368 -1313.186027 Total energy (eV) = -1311.964719 -1311.964784 Temperature (K) = 148.912049 149.967487 Pressure (GPa) = 0.966259 0.922636 ** Time : 7.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.303975 1.221764 Potential energy (eV) = -1313.268991 -1313.186549 Total energy (eV) = -1311.965016 -1311.964785 Temperature (K) = 160.126813 150.031382 Pressure (GPa) = 0.872298 0.922320 ** Time : 8.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337641 1.222488 Potential energy (eV) = -1313.302515 -1313.187274 Total energy (eV) = -1311.964874 -1311.964786 Temperature (K) = 164.261036 150.120317 Pressure (GPa) = 0.850839 0.921873 ** Time : 8.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.282170 1.222859 Potential energy (eV) = -1313.246904 -1313.187644 Total energy (eV) = -1311.964733 -1311.964785 Temperature (K) = 157.449251 150.165839 Pressure (GPa) = 0.960758 0.922114 ** Time : 8.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205890 1.222754 Potential energy (eV) = -1313.170784 -1313.187540 Total energy (eV) = -1311.964895 -1311.964786 Temperature (K) = 148.082038 150.152976 Pressure (GPa) = 1.005267 0.922628 ** Time : 8.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.164434 1.222396 Potential energy (eV) = -1313.128825 -1313.187180 Total energy (eV) = -1311.964391 -1311.964784 Temperature (K) = 142.991334 150.109039 Pressure (GPa) = 0.902399 0.922504 ** Time : 8.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237005 1.222485 Potential energy (eV) = -1313.201905 -1313.187270 Total energy (eV) = -1311.964900 -1311.964784 Temperature (K) = 151.902985 150.119978 Pressure (GPa) = 0.964805 0.922762 ** Time : 8.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207342 1.222393 Potential energy (eV) = -1313.171965 -1313.187177 Total energy (eV) = -1311.964623 -1311.964783 Temperature (K) = 148.260402 150.108708 Pressure (GPa) = 0.802979 0.922036 ** Time : 8.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.271174 1.222687 Potential energy (eV) = -1313.236162 -1313.187472 Total energy (eV) = -1311.964988 -1311.964785 Temperature (K) = 156.098915 150.144793 Pressure (GPa) = 0.881982 0.921794 ** Time : 8.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.088467 1.221884 Potential energy (eV) = -1313.053090 -1313.186667 Total energy (eV) = -1311.964622 -1311.964784 Temperature (K) = 133.662685 150.046098 Pressure (GPa) = 1.095020 0.922832 ** Time : 8.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.092464 1.221113 Potential energy (eV) = -1313.056879 -1313.185895 Total energy (eV) = -1311.964415 -1311.964781 Temperature (K) = 134.153523 149.951500 Pressure (GPa) = 0.969061 0.923107 ** Time : 8.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244134 1.221250 Potential energy (eV) = -1313.209193 -1313.186032 Total energy (eV) = -1311.965058 -1311.964783 Temperature (K) = 152.778470 149.968227 Pressure (GPa) = 0.781481 0.922269 ** Time : 8.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.192340 1.221079 Potential energy (eV) = -1313.157047 -1313.185862 Total energy (eV) = -1311.964707 -1311.964783 Temperature (K) = 146.418197 149.947345 Pressure (GPa) = 0.905164 0.922168 ** Time : 8.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.231416 1.221140 Potential energy (eV) = -1313.196224 -1313.185923 Total energy (eV) = -1311.964807 -1311.964783 Temperature (K) = 151.216685 149.954768 Pressure (GPa) = 0.920080 0.922156 ** Time : 8.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.132443 1.220624 Potential energy (eV) = -1313.097389 -1313.185408 Total energy (eV) = -1311.964946 -1311.964784 Temperature (K) = 139.062858 149.891443 Pressure (GPa) = 0.993293 0.922570 ** Time : 8.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.084688 1.219838 Potential energy (eV) = -1313.049125 -1313.184620 Total energy (eV) = -1311.964438 -1311.964782 Temperature (K) = 133.198561 149.794952 Pressure (GPa) = 0.915386 0.922528 ** Time : 8.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325313 1.220445 Potential energy (eV) = -1313.290452 -1313.185228 Total energy (eV) = -1311.965139 -1311.964784 Temperature (K) = 162.747085 149.869390 Pressure (GPa) = 0.804320 0.921849 ** Time : 8.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.251027 1.220619 Potential energy (eV) = -1313.215760 -1313.185403 Total energy (eV) = -1311.964733 -1311.964783 Temperature (K) = 153.624909 149.890850 Pressure (GPa) = 0.858906 0.921489 ** Time : 8.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.233058 1.220690 Potential energy (eV) = -1313.197771 -1313.185473 Total energy (eV) = -1311.964713 -1311.964783 Temperature (K) = 151.418316 149.899528 Pressure (GPa) = 0.853795 0.921104 ** Time : 8.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.221952 1.220697 Potential energy (eV) = -1313.186998 -1313.185482 Total energy (eV) = -1311.965047 -1311.964784 Temperature (K) = 150.054488 149.900404 Pressure (GPa) = 0.996233 0.921529 ** Time : 8.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.082827 1.219923 Potential energy (eV) = -1313.047037 -1313.184704 Total energy (eV) = -1311.964210 -1311.964781 Temperature (K) = 132.970031 149.805289 Pressure (GPa) = 1.029033 0.922133 ** Time : 8.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323358 1.220500 Potential energy (eV) = -1313.288395 -1313.185283 Total energy (eV) = -1311.965037 -1311.964783 Temperature (K) = 162.507057 149.876249 Pressure (GPa) = 0.944811 0.922259 ** Time : 9.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.243714 1.220629 Potential energy (eV) = -1313.208420 -1313.185412 Total energy (eV) = -1311.964706 -1311.964782 Temperature (K) = 152.726794 149.892085 Pressure (GPa) = 0.910378 0.922193 ** Time : 9.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.151047 1.220245 Potential energy (eV) = -1313.115474 -1313.185025 Total energy (eV) = -1311.964427 -1311.964780 Temperature (K) = 141.347375 149.844877 Pressure (GPa) = 0.943756 0.922313 ** Time : 9.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325424 1.220823 Potential energy (eV) = -1313.290517 -1313.185605 Total energy (eV) = -1311.965093 -1311.964782 Temperature (K) = 162.760803 149.915844 Pressure (GPa) = 0.990661 0.922688 ** Time : 9.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.220926 1.220823 Potential energy (eV) = -1313.185511 -1313.185604 Total energy (eV) = -1311.964584 -1311.964781 Temperature (K) = 149.928553 149.915913 Pressure (GPa) = 0.979212 0.922997 ** Time : 9.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346715 1.221508 Potential energy (eV) = -1313.311893 -1313.186291 Total energy (eV) = -1311.965178 -1311.964783 Temperature (K) = 165.375231 149.999931 Pressure (GPa) = 0.926546 0.923016 ** Time : 9.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.287605 1.221865 Potential energy (eV) = -1313.252630 -1313.186649 Total energy (eV) = -1311.965024 -1311.964784 Temperature (K) = 158.116672 150.043805 Pressure (GPa) = 1.044690 0.923674 ** Time : 9.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.212369 1.221814 Potential energy (eV) = -1313.176896 -1313.186597 Total energy (eV) = -1311.964527 -1311.964783 Temperature (K) = 148.877692 150.037536 Pressure (GPa) = 0.957392 0.923855 ** Time : 9.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.327016 1.222376 Potential energy (eV) = -1313.292340 -1313.187162 Total energy (eV) = -1311.965323 -1311.964786 Temperature (K) = 162.956286 150.106620 Pressure (GPa) = 0.872816 0.923582 ** Time : 9.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.305557 1.222819 Potential energy (eV) = -1313.270232 -1313.187604 Total energy (eV) = -1311.964675 -1311.964785 Temperature (K) = 160.321137 150.160953 Pressure (GPa) = 0.816767 0.923014 ** Time : 9.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.386663 1.223686 Potential energy (eV) = -1313.351865 -1313.188473 Total energy (eV) = -1311.965203 -1311.964788 Temperature (K) = 170.280801 150.267407 Pressure (GPa) = 0.894642 0.922864 ** Time : 9.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.374104 1.224478 Potential energy (eV) = -1313.338932 -1313.189265 Total energy (eV) = -1311.964827 -1311.964788 Temperature (K) = 168.738627 150.364624 Pressure (GPa) = 0.760505 0.922010 ** Time : 9.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.101782 1.223835 Potential energy (eV) = -1313.066376 -1313.188622 Total energy (eV) = -1311.964594 -1311.964787 Temperature (K) = 135.297738 150.285740 Pressure (GPa) = 0.956869 0.922192 ** Time : 9.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.062035 1.222992 Potential energy (eV) = -1313.026488 -1313.187777 Total energy (eV) = -1311.964453 -1311.964785 Temperature (K) = 130.416871 150.182256 Pressure (GPa) = 1.113746 0.923190 ** Time : 9.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.283615 1.223307 Potential energy (eV) = -1313.248483 -1313.188092 Total energy (eV) = -1311.964868 -1311.964785 Temperature (K) = 157.626696 150.220828 Pressure (GPa) = 0.903469 0.923088 ** Time : 9.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.211901 1.223248 Potential energy (eV) = -1313.176557 -1313.188032 Total energy (eV) = -1311.964656 -1311.964785 Temperature (K) = 148.820248 150.213609 Pressure (GPa) = 0.842909 0.922674 ** Time : 9.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.198998 1.223123 Potential energy (eV) = -1313.163965 -1313.187909 Total energy (eV) = -1311.964968 -1311.964786 Temperature (K) = 147.235722 150.198338 Pressure (GPa) = 0.857498 0.922340 ** Time : 9.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.055858 1.222270 Potential energy (eV) = -1313.020262 -1313.187054 Total energy (eV) = -1311.964405 -1311.964784 Temperature (K) = 129.658290 150.093541 Pressure (GPa) = 0.884076 0.922145 ** Time : 9.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.194286 1.222128 Potential energy (eV) = -1313.159160 -1313.186912 Total energy (eV) = -1311.964874 -1311.964784 Temperature (K) = 146.657116 150.076098 Pressure (GPa) = 0.974847 0.922412 ** Time : 9.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.190319 1.221967 Potential energy (eV) = -1313.155422 -1313.186753 Total energy (eV) = -1311.965103 -1311.964786 Temperature (K) = 146.169981 150.056370 Pressure (GPa) = 0.870331 0.922149 ** Time : 9.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.117577 1.221443 Potential energy (eV) = -1313.082194 -1313.186228 Total energy (eV) = -1311.964618 -1311.964785 Temperature (K) = 137.237294 149.991952 Pressure (GPa) = 0.835679 0.921715 ** Time : 10.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336878 1.222020 Potential energy (eV) = -1313.302378 -1313.186808 Total energy (eV) = -1311.965500 -1311.964789 Temperature (K) = 164.167326 150.062829 Pressure (GPa) = 0.883029 0.921521 ** Time : 10.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.236367 1.222091 Potential energy (eV) = -1313.201121 -1313.186880 Total energy (eV) = -1311.964754 -1311.964788 Temperature (K) = 151.824653 150.071594 Pressure (GPa) = 0.802546 0.920929 ** Time : 10.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.091631 1.221445 Potential energy (eV) = -1313.056509 -1313.186234 Total energy (eV) = -1311.964878 -1311.964789 Temperature (K) = 134.051254 149.992286 Pressure (GPa) = 0.910185 0.920876 ** Time : 10.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.199343 1.221337 Potential energy (eV) = -1313.164153 -1313.186125 Total energy (eV) = -1311.964810 -1311.964789 Temperature (K) = 147.278171 149.978916 Pressure (GPa) = 0.832452 0.920441 ** Time : 10.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.255260 1.221503 Potential energy (eV) = -1313.219938 -1313.186291 Total energy (eV) = -1311.964678 -1311.964788 Temperature (K) = 154.144712 149.999336 Pressure (GPa) = 0.745083 0.919581 ** Time : 10.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.219393 1.221493 Potential energy (eV) = -1313.184485 -1313.186282 Total energy (eV) = -1311.965092 -1311.964790 Temperature (K) = 149.740309 149.998073 Pressure (GPa) = 0.793924 0.918968 ** Time : 10.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.965724 1.220251 Potential energy (eV) = -1312.929705 -1313.185037 Total energy (eV) = -1311.963981 -1311.964786 Temperature (K) = 118.589893 149.845606 Pressure (GPa) = 0.913525 0.918942 ** Time : 10.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.213735 1.220219 Potential energy (eV) = -1313.178833 -1313.185007 Total energy (eV) = -1311.965098 -1311.964787 Temperature (K) = 149.045477 149.841741 Pressure (GPa) = 1.024650 0.919452 ** Time : 10.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.216608 1.220202 Potential energy (eV) = -1313.181089 -1313.184988 Total energy (eV) = -1311.964481 -1311.964786 Temperature (K) = 149.398195 149.839608 Pressure (GPa) = 0.879730 0.919261 ** Time : 10.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.219448 1.220198 Potential energy (eV) = -1313.184394 -1313.184985 Total energy (eV) = -1311.964946 -1311.964787 Temperature (K) = 149.746998 149.839165 Pressure (GPa) = 0.912056 0.919227 ** Time : 10.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.189556 1.220053 Potential energy (eV) = -1313.154632 -1313.184841 Total energy (eV) = -1311.965076 -1311.964788 Temperature (K) = 146.076305 149.821247 Pressure (GPa) = 1.010454 0.919661 ** Time : 10.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.236748 1.220132 Potential energy (eV) = -1313.201580 -1313.184920 Total energy (eV) = -1311.964833 -1311.964788 Temperature (K) = 151.871403 149.830963 Pressure (GPa) = 0.826093 0.919218 ** Time : 10.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310354 1.220557 Potential energy (eV) = -1313.275702 -1313.185348 Total energy (eV) = -1311.965348 -1311.964791 Temperature (K) = 160.910217 149.883224 Pressure (GPa) = 0.952910 0.919377 ** Time : 10.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.198430 1.220453 Potential energy (eV) = -1313.163240 -1313.185244 Total energy (eV) = -1311.964810 -1311.964791 Temperature (K) = 147.166010 149.870467 Pressure (GPa) = 0.911463 0.919340 ** Time : 10.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346051 1.221040 Potential energy (eV) = -1313.311041 -1313.185832 Total energy (eV) = -1311.964990 -1311.964792 Temperature (K) = 165.293738 149.942538 Pressure (GPa) = 0.834913 0.918945 ** Time : 10.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.371625 1.221741 Potential energy (eV) = -1313.336891 -1313.186535 Total energy (eV) = -1311.965266 -1311.964794 Temperature (K) = 168.434234 150.028546 Pressure (GPa) = 0.975842 0.919210 ** Time : 10.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.121937 1.221279 Potential energy (eV) = -1313.086257 -1313.186071 Total energy (eV) = -1311.964320 -1311.964792 Temperature (K) = 137.772802 149.971806 Pressure (GPa) = 1.006937 0.919616 ** Time : 10.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297037 1.221628 Potential energy (eV) = -1313.262165 -1313.186421 Total energy (eV) = -1311.965128 -1311.964794 Temperature (K) = 159.274804 150.014677 Pressure (GPa) = 0.907033 0.919558 ** Time : 10.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.247521 1.221747 Potential energy (eV) = -1313.211992 -1313.186539 Total energy (eV) = -1311.964470 -1311.964792 Temperature (K) = 153.194401 150.029263 Pressure (GPa) = 0.916599 0.919544 ** Time : 10.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.401721 1.222568 Potential energy (eV) = -1313.366613 -1313.187361 Total energy (eV) = -1311.964893 -1311.964793 Temperature (K) = 172.129892 150.130179 Pressure (GPa) = 0.820791 0.919093 ** Time : 11.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.113014 1.222070 Potential energy (eV) = -1313.077559 -1313.186862 Total energy (eV) = -1311.964545 -1311.964791 Temperature (K) = 136.676982 150.069029 Pressure (GPa) = 0.956335 0.919263 ** Time : 11.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.170562 1.221837 Potential energy (eV) = -1313.135111 -1313.186628 Total energy (eV) = -1311.964549 -1311.964790 Temperature (K) = 143.743801 150.040408 Pressure (GPa) = 0.951504 0.919409 ** Time : 11.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337547 1.222359 Potential energy (eV) = -1313.302609 -1313.187150 Total energy (eV) = -1311.965062 -1311.964792 Temperature (K) = 164.249452 150.104412 Pressure (GPa) = 0.950009 0.919546 ** Time : 11.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.240988 1.222442 Potential energy (eV) = -1313.205991 -1313.187235 Total energy (eV) = -1311.965004 -1311.964792 Temperature (K) = 152.392035 150.114671 Pressure (GPa) = 0.905013 0.919481 ** Time : 11.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.162053 1.222172 Potential energy (eV) = -1313.126782 -1313.186965 Total energy (eV) = -1311.964729 -1311.964792 Temperature (K) = 142.698927 150.081565 Pressure (GPa) = 0.942887 0.919586 ** Time : 11.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.312763 1.222575 Potential energy (eV) = -1313.278089 -1313.187370 Total energy (eV) = -1311.965327 -1311.964795 Temperature (K) = 161.205947 150.131006 Pressure (GPa) = 0.957040 0.919752 ** Time : 11.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.156876 1.222284 Potential energy (eV) = -1313.121481 -1313.187078 Total energy (eV) = -1311.964605 -1311.964794 Temperature (K) = 142.063176 150.095308 Pressure (GPa) = 0.944006 0.919859 ** Time : 11.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.292867 1.222595 Potential energy (eV) = -1313.258100 -1313.187391 Total energy (eV) = -1311.965233 -1311.964796 Temperature (K) = 158.762784 150.133491 Pressure (GPa) = 0.895644 0.919753 ** Time : 11.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.276947 1.222834 Potential energy (eV) = -1313.242024 -1313.187631 Total energy (eV) = -1311.965076 -1311.964797 Temperature (K) = 156.807876 150.162764 Pressure (GPa) = 0.808565 0.919265 ** Time : 11.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.178659 1.222641 Potential energy (eV) = -1313.143212 -1313.187437 Total energy (eV) = -1311.964554 -1311.964796 Temperature (K) = 144.738137 150.139076 Pressure (GPa) = 0.819873 0.918831 ** Time : 11.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.217308 1.222618 Potential energy (eV) = -1313.182276 -1313.187414 Total energy (eV) = -1311.964968 -1311.964797 Temperature (K) = 149.484216 150.136229 Pressure (GPa) = 0.930161 0.918880 ** Time : 11.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.917202 1.221295 Potential energy (eV) = -1312.881213 -1313.186089 Total energy (eV) = -1311.964011 -1311.964793 Temperature (K) = 112.631438 149.973870 Pressure (GPa) = 1.084043 0.919595 ** Time : 11.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.281001 1.221553 Potential energy (eV) = -1313.245939 -1313.186347 Total energy (eV) = -1311.964938 -1311.964794 Temperature (K) = 157.305696 150.005473 Pressure (GPa) = 0.876437 0.919409 ** Time : 11.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.305923 1.221915 Potential energy (eV) = -1313.270678 -1313.186709 Total energy (eV) = -1311.964755 -1311.964794 Temperature (K) = 160.366061 150.049939 Pressure (GPa) = 0.855911 0.919137 ** Time : 11.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.160660 1.221653 Potential energy (eV) = -1313.125208 -1313.186446 Total energy (eV) = -1311.964548 -1311.964793 Temperature (K) = 142.527869 150.017794 Pressure (GPa) = 0.938645 0.919220 ** Time : 11.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150714 1.221351 Potential energy (eV) = -1313.115551 -1313.186144 Total energy (eV) = -1311.964837 -1311.964793 Temperature (K) = 141.306564 149.980724 Pressure (GPa) = 0.875812 0.919035 ** Time : 11.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.123350 1.220936 Potential energy (eV) = -1313.088041 -1313.185728 Total energy (eV) = -1311.964691 -1311.964792 Temperature (K) = 137.946322 149.929731 Pressure (GPa) = 0.950149 0.919167 ** Time : 11.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.160300 1.220680 Potential energy (eV) = -1313.125145 -1313.185473 Total energy (eV) = -1311.964845 -1311.964793 Temperature (K) = 142.483710 149.898313 Pressure (GPa) = 1.066485 0.919789 ** Time : 11.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348254 1.221216 Potential energy (eV) = -1313.313528 -1313.186011 Total energy (eV) = -1311.965273 -1311.964795 Temperature (K) = 165.564298 149.964137 Pressure (GPa) = 0.804693 0.919305 ** Time : 11.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.185664 1.221067 Potential energy (eV) = -1313.150490 -1313.185862 Total energy (eV) = -1311.964826 -1311.964795 Temperature (K) = 145.598369 149.945870 Pressure (GPa) = 0.889938 0.919182 ** Time : 12.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.250694 1.221191 Potential energy (eV) = -1313.215742 -1313.185987 Total energy (eV) = -1311.965048 -1311.964796 Temperature (K) = 153.583973 149.961029 Pressure (GPa) = 0.968473 0.919388 ** Time : 12.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.207982 1.221136 Potential energy (eV) = -1313.172734 -1313.185932 Total energy (eV) = -1311.964752 -1311.964796 Temperature (K) = 148.339000 149.954298 Pressure (GPa) = 0.925171 0.919412 ** Time : 12.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.120871 1.220722 Potential energy (eV) = -1313.085322 -1313.185516 Total energy (eV) = -1311.964451 -1311.964794 Temperature (K) = 137.641908 149.903421 Pressure (GPa) = 0.991654 0.919710 ** Time : 12.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.400946 1.221463 Potential energy (eV) = -1313.366238 -1313.186260 Total energy (eV) = -1311.965292 -1311.964796 Temperature (K) = 172.034838 149.994497 Pressure (GPa) = 0.855265 0.919445 ** Time : 12.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.156088 1.221195 Potential energy (eV) = -1313.120254 -1313.185989 Total energy (eV) = -1311.964165 -1311.964794 Temperature (K) = 141.966510 149.961595 Pressure (GPa) = 0.883433 0.919298 ** Time : 12.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.243001 1.221284 Potential energy (eV) = -1313.207980 -1313.186079 Total energy (eV) = -1311.964979 -1311.964794 Temperature (K) = 152.639281 149.972524 Pressure (GPa) = 0.947111 0.919411 ** Time : 12.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.254405 1.221419 Potential energy (eV) = -1313.218954 -1313.186213 Total energy (eV) = -1311.964549 -1311.964793 Temperature (K) = 154.039636 149.989057 Pressure (GPa) = 0.853063 0.919141 ** Time : 12.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346721 1.221926 Potential energy (eV) = -1313.311683 -1313.186720 Total energy (eV) = -1311.964962 -1311.964794 Temperature (K) = 165.376024 150.051353 Pressure (GPa) = 0.888025 0.919015 ** Time : 12.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.304235 1.222258 Potential energy (eV) = -1313.269013 -1313.187052 Total energy (eV) = -1311.964778 -1311.964794 Temperature (K) = 160.158731 150.092108 Pressure (GPa) = 0.970448 0.919223 ** Time : 12.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.257831 1.222401 Potential energy (eV) = -1313.222649 -1313.187195 Total energy (eV) = -1311.964818 -1311.964794 Temperature (K) = 154.460412 150.109652 Pressure (GPa) = 0.964192 0.919403 ** Time : 12.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.019585 1.221590 Potential energy (eV) = -1312.984073 -1313.186383 Total energy (eV) = -1311.964488 -1311.964793 Temperature (K) = 125.204062 150.010029 Pressure (GPa) = 1.058866 0.919961 ** Time : 12.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310035 1.221942 Potential energy (eV) = -1313.275135 -1313.186736 Total energy (eV) = -1311.965101 -1311.964794 Temperature (K) = 160.870944 150.053300 Pressure (GPa) = 0.946063 0.920065 ** Time : 12.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.293942 1.222228 Potential energy (eV) = -1313.258782 -1313.187022 Total energy (eV) = -1311.964840 -1311.964794 Temperature (K) = 158.894755 150.088385 Pressure (GPa) = 0.954648 0.920202 ** Time : 12.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340265 1.222695 Potential energy (eV) = -1313.305527 -1313.187491 Total energy (eV) = -1311.965262 -1311.964796 Temperature (K) = 164.583155 150.145677 Pressure (GPa) = 0.824749 0.919825 ** Time : 12.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184289 1.222543 Potential energy (eV) = -1313.148879 -1313.187339 Total energy (eV) = -1311.964590 -1311.964795 Temperature (K) = 145.429559 150.127109 Pressure (GPa) = 0.906544 0.919773 ** Time : 12.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.093515 1.222037 Potential energy (eV) = -1313.058076 -1313.186832 Total energy (eV) = -1311.964561 -1311.964794 Temperature (K) = 134.282587 150.064974 Pressure (GPa) = 1.119793 0.920557 ** Time : 12.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.231671 1.222075 Potential energy (eV) = -1313.196460 -1313.186869 Total energy (eV) = -1311.964788 -1311.964794 Temperature (K) = 151.248024 150.069595 Pressure (GPa) = 0.936809 0.920621 ** Time : 12.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.371892 1.222658 Potential energy (eV) = -1313.336690 -1313.187452 Total energy (eV) = -1311.964798 -1311.964794 Temperature (K) = 168.467031 150.141180 Pressure (GPa) = 0.734865 0.919898 ** Time : 12.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.297356 1.222947 Potential energy (eV) = -1313.262276 -1313.187742 Total energy (eV) = -1311.964920 -1311.964795 Temperature (K) = 159.314025 150.176734 Pressure (GPa) = 0.865542 0.919687 ** Time : 12.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.236677 1.223000 Potential energy (eV) = -1313.201380 -1313.187795 Total energy (eV) = -1311.964703 -1311.964795 Temperature (K) = 151.862757 150.183244 Pressure (GPa) = 0.867623 0.919486 ** Time : 13.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.080331 1.222452 Potential energy (eV) = -1313.044747 -1313.187245 Total energy (eV) = -1311.964415 -1311.964793 Temperature (K) = 132.663623 150.115861 Pressure (GPa) = 0.929354 0.919524 ** Time : 13.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.086094 1.221929 Potential energy (eV) = -1313.050786 -1313.186722 Total energy (eV) = -1311.964691 -1311.964793 Temperature (K) = 133.371315 150.051705 Pressure (GPa) = 1.054089 0.920040 ** Time : 13.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.306170 1.222251 Potential energy (eV) = -1313.270907 -1313.187043 Total energy (eV) = -1311.964737 -1311.964792 Temperature (K) = 160.396407 150.091189 Pressure (GPa) = 0.843551 0.919748 ** Time : 13.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.259540 1.222393 Potential energy (eV) = -1313.224567 -1313.187186 Total energy (eV) = -1311.965027 -1311.964793 Temperature (K) = 154.670261 150.108600 Pressure (GPa) = 0.894360 0.919651 ** Time : 13.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.091615 1.221897 Potential energy (eV) = -1313.056120 -1313.186689 Total energy (eV) = -1311.964504 -1311.964792 Temperature (K) = 134.049277 150.047769 Pressure (GPa) = 0.920537 0.919655 ** Time : 13.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.032486 1.221182 Potential energy (eV) = -1312.997107 -1313.185974 Total energy (eV) = -1311.964621 -1311.964792 Temperature (K) = 126.788304 149.959998 Pressure (GPa) = 0.990212 0.919921 ** Time : 13.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.152642 1.220925 Potential energy (eV) = -1313.117373 -1313.185716 Total energy (eV) = -1311.964731 -1311.964791 Temperature (K) = 141.543311 149.928356 Pressure (GPa) = 1.066068 0.920470 ** Time : 13.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.306271 1.221244 Potential energy (eV) = -1313.271091 -1313.186036 Total energy (eV) = -1311.964821 -1311.964791 Temperature (K) = 160.408724 149.967608 Pressure (GPa) = 0.899107 0.920390 ** Time : 13.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.310531 1.221578 Potential energy (eV) = -1313.275698 -1313.186371 Total energy (eV) = -1311.965167 -1311.964793 Temperature (K) = 160.931860 150.008520 Pressure (GPa) = 0.813140 0.919990 ** Time : 13.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.183151 1.221435 Potential energy (eV) = -1313.147835 -1313.186227 Total energy (eV) = -1311.964684 -1311.964792 Temperature (K) = 145.289751 149.990978 Pressure (GPa) = 0.949129 0.920098 ** Time : 13.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.212862 1.221403 Potential energy (eV) = -1313.177458 -1313.186195 Total energy (eV) = -1311.964596 -1311.964792 Temperature (K) = 148.938303 149.987079 Pressure (GPa) = 0.957346 0.920236 ** Time : 13.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.220700 1.221400 Potential energy (eV) = -1313.185442 -1313.186192 Total energy (eV) = -1311.964743 -1311.964792 Temperature (K) = 149.900702 149.986760 Pressure (GPa) = 0.932707 0.920282 ** Time : 13.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.265272 1.221562 Potential energy (eV) = -1313.229880 -1313.186353 Total energy (eV) = -1311.964607 -1311.964791 Temperature (K) = 155.374168 150.006567 Pressure (GPa) = 0.905229 0.920227 ** Time : 13.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.324580 1.221939 Potential energy (eV) = -1313.289493 -1313.186730 Total energy (eV) = -1311.964912 -1311.964791 Temperature (K) = 162.657131 150.052906 Pressure (GPa) = 0.914169 0.920205 ** Time : 13.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.173494 1.221762 Potential energy (eV) = -1313.138174 -1313.186553 Total energy (eV) = -1311.964680 -1311.964791 Temperature (K) = 144.103941 150.031194 Pressure (GPa) = 1.006597 0.920520 ** Time : 13.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.101141 1.221324 Potential energy (eV) = -1313.065663 -1313.186114 Total energy (eV) = -1311.964521 -1311.964790 Temperature (K) = 135.219067 149.977332 Pressure (GPa) = 1.008733 0.920841 ** Time : 13.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.221132 1.221323 Potential energy (eV) = -1313.186089 -1313.186114 Total energy (eV) = -1311.964957 -1311.964791 Temperature (K) = 149.953844 149.977247 Pressure (GPa) = 1.039389 0.921270 ** Time : 13.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363893 1.221838 Potential energy (eV) = -1313.328688 -1313.186628 Total energy (eV) = -1311.964795 -1311.964791 Temperature (K) = 167.484654 150.040451 Pressure (GPa) = 0.868295 0.921079 ** Time : 13.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.370012 1.222371 Potential energy (eV) = -1313.335171 -1313.187163 Total energy (eV) = -1311.965159 -1311.964792 Temperature (K) = 168.236114 150.105903 Pressure (GPa) = 0.867882 0.920888 ** Time : 13.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.184989 1.222237 Potential energy (eV) = -1313.149890 -1313.187029 Total energy (eV) = -1311.964901 -1311.964792 Temperature (K) = 145.515471 150.089449 Pressure (GPa) = 0.991877 0.921142 ** Time : 14.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.109991 1.221836 Potential energy (eV) = -1313.074491 -1313.186627 Total energy (eV) = -1311.964500 -1311.964791 Temperature (K) = 136.305791 150.040222 Pressure (GPa) = 0.992719 0.921398 ** Time : 14.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373983 1.222377 Potential energy (eV) = -1313.339174 -1313.187170 Total energy (eV) = -1311.965190 -1311.964793 Temperature (K) = 168.723806 150.106712 Pressure (GPa) = 0.949294 0.921497 ** Time : 14.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.296011 1.222638 Potential energy (eV) = -1313.260627 -1313.187430 Total energy (eV) = -1311.964616 -1311.964792 Temperature (K) = 159.148893 150.138776 Pressure (GPa) = 0.899148 0.921418 ** Time : 14.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340708 1.223056 Potential energy (eV) = -1313.305848 -1313.187849 Total energy (eV) = -1311.965140 -1311.964793 Temperature (K) = 164.637669 150.190009 Pressure (GPa) = 0.854993 0.921183 ** Time : 14.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.221327 1.223049 Potential energy (eV) = -1313.185840 -1313.187842 Total energy (eV) = -1311.964513 -1311.964792 Temperature (K) = 149.977769 150.189262 Pressure (GPa) = 1.001031 0.921464 ** Time : 14.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.238635 1.223104 Potential energy (eV) = -1313.203310 -1313.187896 Total energy (eV) = -1311.964675 -1311.964792 Temperature (K) = 152.103103 150.195977 Pressure (GPa) = 0.944532 0.921545 ** Time : 14.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.232848 1.223138 Potential energy (eV) = -1313.197625 -1313.187930 Total energy (eV) = -1311.964778 -1311.964792 Temperature (K) = 151.392452 150.200160 Pressure (GPa) = 0.875392 0.921384 ** Time : 14.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.193029 1.223033 Potential energy (eV) = -1313.157642 -1313.187825 Total energy (eV) = -1311.964614 -1311.964791 Temperature (K) = 146.502717 150.187277 Pressure (GPa) = 0.902866 0.921319 ** Time : 14.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.242799 1.223102 Potential energy (eV) = -1313.207607 -1313.187893 Total energy (eV) = -1311.964808 -1311.964791 Temperature (K) = 152.614536 150.195705 Pressure (GPa) = 0.887862 0.921203 ** Time : 14.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.145315 1.222833 Potential energy (eV) = -1313.110014 -1313.187624 Total energy (eV) = -1311.964699 -1311.964791 Temperature (K) = 140.643545 150.162653 Pressure (GPa) = 0.985123 0.921424 ** Time : 14.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.038005 1.222195 Potential energy (eV) = -1313.002494 -1313.186985 Total energy (eV) = -1311.964489 -1311.964790 Temperature (K) = 127.466022 150.084389 Pressure (GPa) = 1.041646 0.921839 ** Time : 14.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.305165 1.222481 Potential energy (eV) = -1313.270249 -1313.187271 Total energy (eV) = -1311.965084 -1311.964791 Temperature (K) = 160.272937 150.119401 Pressure (GPa) = 0.918222 0.921827 ** Time : 14.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351058 1.222921 Potential energy (eV) = -1313.316050 -1313.187712 Total energy (eV) = -1311.964991 -1311.964792 Temperature (K) = 165.908616 150.173473 Pressure (GPa) = 0.842082 0.921554 ** Time : 14.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.120898 1.222573 Potential energy (eV) = -1313.085545 -1313.187364 Total energy (eV) = -1311.964647 -1311.964791 Temperature (K) = 137.645138 150.130715 Pressure (GPa) = 0.931035 0.921586 ** Time : 14.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.101286 1.222160 Potential energy (eV) = -1313.066157 -1313.186952 Total energy (eV) = -1311.964871 -1311.964791 Temperature (K) = 135.236840 150.080055 Pressure (GPa) = 0.998073 0.921846 ** Time : 14.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100630 1.221748 Potential energy (eV) = -1313.065017 -1313.186538 Total energy (eV) = -1311.964388 -1311.964790 Temperature (K) = 135.156244 150.029466 Pressure (GPa) = 0.937609 0.921899 ** Time : 14.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.311534 1.222052 Potential energy (eV) = -1313.276652 -1313.186843 Total energy (eV) = -1311.965118 -1311.964791 Temperature (K) = 161.055070 150.066715 Pressure (GPa) = 0.911519 0.921864 ** Time : 14.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.269918 1.222213 Potential energy (eV) = -1313.234702 -1313.187004 Total energy (eV) = -1311.964784 -1311.964791 Temperature (K) = 155.944709 150.086506 Pressure (GPa) = 0.850575 0.921624 ** Time : 14.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.181854 1.222077 Potential energy (eV) = -1313.146517 -1313.186868 Total energy (eV) = -1311.964663 -1311.964791 Temperature (K) = 145.130440 150.069875 Pressure (GPa) = 0.798800 0.921212 ** Time : 14.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.309413 1.222369 Potential energy (eV) = -1313.274397 -1313.187161 Total energy (eV) = -1311.964984 -1311.964791 Temperature (K) = 160.794582 150.105743 Pressure (GPa) = 0.823132 0.920884 ** Time : 15.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.052056 1.221802 Potential energy (eV) = -1313.016418 -1313.186592 Total energy (eV) = -1311.964362 -1311.964790 Temperature (K) = 129.191476 150.036029 Pressure (GPa) = 0.945853 0.920967 ** Time : 15.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.174026 1.221643 Potential energy (eV) = -1313.138877 -1313.186433 Total energy (eV) = -1311.964851 -1311.964790 Temperature (K) = 144.169181 150.016538 Pressure (GPa) = 0.976732 0.921153 ** Time : 15.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.285410 1.221854 Potential energy (eV) = -1313.250293 -1313.186644 Total energy (eV) = -1311.964883 -1311.964790 Temperature (K) = 157.847096 150.042467 Pressure (GPa) = 0.888892 0.921046 ** Time : 15.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.196643 1.221771 Potential energy (eV) = -1313.161302 -1313.186561 Total energy (eV) = -1311.964658 -1311.964790 Temperature (K) = 146.946634 150.032250 Pressure (GPa) = 0.853867 0.920824 ** Time : 15.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.228644 1.221793 Potential energy (eV) = -1313.193775 -1313.186585 Total energy (eV) = -1311.965131 -1311.964791 Temperature (K) = 150.876308 150.035026 Pressure (GPa) = 0.869055 0.920654 ** Time : 15.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.140016 1.221525 Potential energy (eV) = -1313.104660 -1313.186316 Total energy (eV) = -1311.964644 -1311.964791 Temperature (K) = 139.992853 150.002101 Pressure (GPa) = 0.889448 0.920552 ** Time : 15.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320868 1.221850 Potential energy (eV) = -1313.285967 -1313.186642 Total energy (eV) = -1311.965099 -1311.964792 Temperature (K) = 162.201232 150.041968 Pressure (GPa) = 0.971169 0.920717 ** Time : 15.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.274261 1.222021 Potential energy (eV) = -1313.239215 -1313.186813 Total energy (eV) = -1311.964954 -1311.964792 Temperature (K) = 156.477954 150.062932 Pressure (GPa) = 0.942208 0.920787 ** Time : 15.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.124397 1.221704 Potential energy (eV) = -1313.089032 -1313.186495 Total energy (eV) = -1311.964634 -1311.964792 Temperature (K) = 138.074891 150.024009 Pressure (GPa) = 0.918863 0.920781 ** Time : 15.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.235471 1.221748 Potential energy (eV) = -1313.200540 -1313.186541 Total energy (eV) = -1311.965069 -1311.964793 Temperature (K) = 151.714557 150.029480 Pressure (GPa) = 0.907360 0.920737 ** Time : 15.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.285409 1.221954 Potential energy (eV) = -1313.249959 -1313.186745 Total energy (eV) = -1311.964549 -1311.964792 Temperature (K) = 157.846972 150.054698 Pressure (GPa) = 0.814437 0.920394 ** Time : 15.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.308884 1.222233 Potential energy (eV) = -1313.273956 -1313.187026 Total energy (eV) = -1311.965072 -1311.964793 Temperature (K) = 160.729602 150.089023 Pressure (GPa) = 0.975269 0.920571 ** Time : 15.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.271083 1.222390 Potential energy (eV) = -1313.235871 -1313.187182 Total energy (eV) = -1311.964787 -1311.964793 Temperature (K) = 156.087757 150.108249 Pressure (GPa) = 0.849958 0.920344 ** Time : 15.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.250300 1.222479 Potential energy (eV) = -1313.215100 -1313.187272 Total energy (eV) = -1311.964800 -1311.964793 Temperature (K) = 153.535593 150.119199 Pressure (GPa) = 0.805200 0.919977 ** Time : 15.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.242499 1.222543 Potential energy (eV) = -1313.207453 -1313.187336 Total energy (eV) = -1311.964954 -1311.964793 Temperature (K) = 152.577645 150.127029 Pressure (GPa) = 1.027790 0.920320 ** Time : 15.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167989 1.222370 Potential energy (eV) = -1313.132474 -1313.187162 Total energy (eV) = -1311.964485 -1311.964792 Temperature (K) = 143.427924 150.105762 Pressure (GPa) = 0.928506 0.920346 ** Time : 15.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.411202 1.222967 Potential energy (eV) = -1313.376526 -1313.187761 Total energy (eV) = -1311.965325 -1311.964794 Temperature (K) = 173.294151 150.179143 Pressure (GPa) = 0.774515 0.919884 ** Time : 15.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.299945 1.223210 Potential energy (eV) = -1313.264792 -1313.188004 Total energy (eV) = -1311.964846 -1311.964794 Temperature (K) = 159.632014 150.208963 Pressure (GPa) = 0.858188 0.919690 ** Time : 15.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.195998 1.223124 Potential energy (eV) = -1313.160665 -1313.187918 Total energy (eV) = -1311.964667 -1311.964794 Temperature (K) = 146.867423 150.198455 Pressure (GPa) = 0.911562 0.919664 ** Time : 15.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.111266 1.222774 Potential energy (eV) = -1313.076165 -1313.187568 Total energy (eV) = -1311.964899 -1311.964794 Temperature (K) = 136.462347 150.155395 Pressure (GPa) = 0.971471 0.919827 ** Time : 16.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.183238 1.222650 Potential energy (eV) = -1313.148061 -1313.187444 Total energy (eV) = -1311.964822 -1311.964794 Temperature (K) = 145.300503 150.140223 Pressure (GPa) = 0.889198 0.919731 ** Time : 16.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.287488 1.222852 Potential energy (eV) = -1313.252275 -1313.187646 Total energy (eV) = -1311.964787 -1311.964794 Temperature (K) = 158.102201 150.165027 Pressure (GPa) = 0.896020 0.919657 ** Time : 16.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.290672 1.223063 Potential energy (eV) = -1313.255730 -1313.187858 Total energy (eV) = -1311.965058 -1311.964795 Temperature (K) = 158.493216 150.190891 Pressure (GPa) = 0.793602 0.919266 ** Time : 16.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.108295 1.222707 Potential energy (eV) = -1313.072575 -1313.187501 Total energy (eV) = -1311.964280 -1311.964793 Temperature (K) = 136.097480 150.147258 Pressure (GPa) = 0.801895 0.918902 ** Time : 16.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.258817 1.222819 Potential energy (eV) = -1313.223878 -1313.187613 Total energy (eV) = -1311.965060 -1311.964794 Temperature (K) = 154.581532 150.160944 Pressure (GPa) = 0.914924 0.918890 ** Time : 16.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.216851 1.222801 Potential energy (eV) = -1313.181485 -1313.187594 Total energy (eV) = -1311.964634 -1311.964794 Temperature (K) = 149.428066 150.158689 Pressure (GPa) = 0.910787 0.918865 ** Time : 16.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.179215 1.222667 Potential energy (eV) = -1313.143973 -1313.187460 Total energy (eV) = -1311.964757 -1311.964793 Temperature (K) = 144.806481 150.142271 Pressure (GPa) = 0.867078 0.918706 ** Time : 16.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.249348 1.222748 Potential energy (eV) = -1313.214476 -1313.187543 Total energy (eV) = -1311.965128 -1311.964794 Temperature (K) = 153.418661 150.152291 Pressure (GPa) = 0.791417 0.918317 ** Time : 16.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.068293 1.222278 Potential energy (eV) = -1313.032375 -1313.187070 Total energy (eV) = -1311.964082 -1311.964792 Temperature (K) = 131.185360 150.094465 Pressure (GPa) = 0.857607 0.918132 ** Time : 16.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.303464 1.222524 Potential energy (eV) = -1313.268702 -1313.187318 Total energy (eV) = -1311.965238 -1311.964794 Temperature (K) = 160.064137 150.124768 Pressure (GPa) = 0.947094 0.918220 ** Time : 16.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.102117 1.222159 Potential energy (eV) = -1313.066443 -1313.186952 Total energy (eV) = -1311.964326 -1311.964792 Temperature (K) = 135.338931 150.079962 Pressure (GPa) = 0.881724 0.918109 ** Time : 16.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.168189 1.221996 Potential energy (eV) = -1313.133121 -1313.186789 Total energy (eV) = -1311.964931 -1311.964793 Temperature (K) = 143.452464 150.059939 Pressure (GPa) = 0.878702 0.917990 ** Time : 16.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.233776 1.222032 Potential energy (eV) = -1313.198613 -1313.186825 Total energy (eV) = -1311.964836 -1311.964793 Temperature (K) = 151.506510 150.064296 Pressure (GPa) = 0.916218 0.917985 ** Time : 16.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.076236 1.221594 Potential energy (eV) = -1313.040713 -1313.186386 Total energy (eV) = -1311.964478 -1311.964792 Temperature (K) = 132.160677 150.010532 Pressure (GPa) = 0.943785 0.918062 ** Time : 16.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.172049 1.221446 Potential energy (eV) = -1313.136973 -1313.186238 Total energy (eV) = -1311.964924 -1311.964792 Temperature (K) = 143.926490 149.992316 Pressure (GPa) = 0.797832 0.917702 ** Time : 16.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.201023 1.221385 Potential energy (eV) = -1313.165568 -1313.186176 Total energy (eV) = -1311.964545 -1311.964792 Temperature (K) = 147.484425 149.984830 Pressure (GPa) = 0.845270 0.917486 ** Time : 16.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.288044 1.221583 Potential energy (eV) = -1313.252836 -1313.186375 Total energy (eV) = -1311.964792 -1311.964792 Temperature (K) = 158.170544 150.009192 Pressure (GPa) = 0.999365 0.917730 ** Time : 16.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.335332 1.221921 Potential energy (eV) = -1313.300373 -1313.186713 Total energy (eV) = -1311.965041 -1311.964792 Temperature (K) = 163.977480 150.050641 Pressure (GPa) = 0.773858 0.917303 ** Time : 16.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.188532 1.221822 Potential energy (eV) = -1313.153157 -1313.186614 Total energy (eV) = -1311.964625 -1311.964792 Temperature (K) = 145.950550 150.038511 Pressure (GPa) = 0.814545 0.916999 ** Time : 16.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.227753 1.221839 Potential energy (eV) = -1313.192646 -1313.186631 Total energy (eV) = -1311.964894 -1311.964792 Temperature (K) = 150.766828 150.040659 Pressure (GPa) = 0.989695 0.917213 ** Time : 17.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.308517 1.222094 Potential energy (eV) = -1313.273429 -1313.186887 Total energy (eV) = -1311.964913 -1311.964792 Temperature (K) = 160.684531 150.071965 Pressure (GPa) = 0.862617 0.917053 ** Time : 17.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.187793 1.221994 Potential energy (eV) = -1313.152450 -1313.186786 Total energy (eV) = -1311.964657 -1311.964792 Temperature (K) = 145.859749 150.059612 Pressure (GPa) = 0.934972 0.917105 ** Time : 17.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.214220 1.221971 Potential energy (eV) = -1313.179244 -1313.186764 Total energy (eV) = -1311.965024 -1311.964793 Temperature (K) = 149.105019 150.056821 Pressure (GPa) = 0.938754 0.917169 ** Time : 17.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.185326 1.221864 Potential energy (eV) = -1313.149664 -1313.186655 Total energy (eV) = -1311.964338 -1311.964791 Temperature (K) = 145.556864 150.043701 Pressure (GPa) = 0.846721 0.916963 ** Time : 17.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.275616 1.222020 Potential energy (eV) = -1313.240609 -1313.186812 Total energy (eV) = -1311.964993 -1311.964792 Temperature (K) = 156.644379 150.062889 Pressure (GPa) = 0.997251 0.917197 ** Time : 17.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.209910 1.221985 Potential energy (eV) = -1313.174608 -1313.186777 Total energy (eV) = -1311.964698 -1311.964792 Temperature (K) = 148.575806 150.058579 Pressure (GPa) = 0.923722 0.917216 ** Time : 17.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.136542 1.221738 Potential energy (eV) = -1313.101085 -1313.186529 Total energy (eV) = -1311.964543 -1311.964791 Temperature (K) = 139.566268 150.028254 Pressure (GPa) = 0.918679 0.917220 ** Time : 17.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340847 1.222082 Potential energy (eV) = -1313.306080 -1313.186874 Total energy (eV) = -1311.965233 -1311.964792 Temperature (K) = 164.654689 150.070406 Pressure (GPa) = 0.992461 0.917437 ** Time : 17.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.152880 1.221883 Potential energy (eV) = -1313.117266 -1313.186674 Total energy (eV) = -1311.964386 -1311.964791 Temperature (K) = 141.572524 150.045986 Pressure (GPa) = 0.917136 0.917436 ** Time : 17.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.273421 1.222030 Potential energy (eV) = -1313.238556 -1313.186822 Total energy (eV) = -1311.965135 -1311.964792 Temperature (K) = 156.374786 150.064120 Pressure (GPa) = 0.804569 0.917112 ** Time : 17.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.240615 1.222083 Potential energy (eV) = -1313.205171 -1313.186875 Total energy (eV) = -1311.964555 -1311.964791 Temperature (K) = 152.346323 150.070641 Pressure (GPa) = 0.892882 0.917043 ** Time : 17.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.436273 1.222694 Potential energy (eV) = -1313.401389 -1313.187486 Total energy (eV) = -1311.965116 -1311.964792 Temperature (K) = 176.372959 150.145576 Pressure (GPa) = 0.828406 0.916791 ** Time : 17.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.202356 1.222636 Potential energy (eV) = -1313.167188 -1313.187428 Total energy (eV) = -1311.964832 -1311.964792 Temperature (K) = 147.648137 150.138481 Pressure (GPa) = 0.736107 0.916277 ** Time : 17.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.137556 1.222395 Potential energy (eV) = -1313.102380 -1313.187187 Total energy (eV) = -1311.964824 -1311.964792 Temperature (K) = 139.690746 150.108884 Pressure (GPa) = 0.912182 0.916266 ** Time : 17.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.228535 1.222412 Potential energy (eV) = -1313.193264 -1313.187205 Total energy (eV) = -1311.964729 -1311.964792 Temperature (K) = 150.862920 150.111014 Pressure (GPa) = 1.014667 0.916544 ** Time : 17.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336128 1.222733 Potential energy (eV) = -1313.301429 -1313.187526 Total energy (eV) = -1311.965301 -1311.964794 Temperature (K) = 164.075226 150.150350 Pressure (GPa) = 0.863406 0.916394 ** Time : 17.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.067634 1.222297 Potential energy (eV) = -1313.031900 -1313.187089 Total energy (eV) = -1311.964266 -1311.964792 Temperature (K) = 131.104414 150.096850 Pressure (GPa) = 0.875341 0.916279 ** Time : 17.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.144388 1.222079 Potential energy (eV) = -1313.109353 -1313.186871 Total energy (eV) = -1311.964965 -1311.964793 Temperature (K) = 140.529686 150.070052 Pressure (GPa) = 0.888113 0.916200 ** Time : 17.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.227374 1.222093 Potential energy (eV) = -1313.191899 -1313.186885 Total energy (eV) = -1311.964525 -1311.964792 Temperature (K) = 150.720341 150.071868 Pressure (GPa) = 0.840927 0.915989 ** Time : 17.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.204182 1.222044 Potential energy (eV) = -1313.168977 -1313.186836 Total energy (eV) = -1311.964795 -1311.964792 Temperature (K) = 147.872353 150.065741 Pressure (GPa) = 0.975462 0.916155 ** Time : 18.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150490 1.221845 Potential energy (eV) = -1313.115401 -1313.186637 Total energy (eV) = -1311.964911 -1311.964792 Temperature (K) = 141.279033 150.041334 Pressure (GPa) = 0.923939 0.916177 ** Time : 18.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.128480 1.221586 Potential energy (eV) = -1313.092711 -1313.186377 Total energy (eV) = -1311.964231 -1311.964791 Temperature (K) = 138.576211 150.009574 Pressure (GPa) = 0.817057 0.915902 ** Time : 18.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.381826 1.222029 Potential energy (eV) = -1313.347260 -1313.186821 Total energy (eV) = -1311.965434 -1311.964793 Temperature (K) = 169.686912 150.063932 Pressure (GPa) = 0.892288 0.915837 ** Time : 18.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.055308 1.221570 Potential energy (eV) = -1313.019559 -1313.186361 Total energy (eV) = -1311.964251 -1311.964791 Temperature (K) = 129.590788 150.007532 Pressure (GPa) = 0.932971 0.915884 ** Time : 18.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.266983 1.221694 Potential energy (eV) = -1313.232233 -1313.186487 Total energy (eV) = -1311.965250 -1311.964792 Temperature (K) = 155.584228 150.022853 Pressure (GPa) = 0.841144 0.915679 ** Time : 18.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.276162 1.221844 Potential energy (eV) = -1313.241019 -1313.186636 Total energy (eV) = -1311.964857 -1311.964793 Temperature (K) = 156.711377 150.041177 Pressure (GPa) = 1.000111 0.915910 ** Time : 18.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.228072 1.221861 Potential energy (eV) = -1313.192665 -1313.186653 Total energy (eV) = -1311.964593 -1311.964792 Temperature (K) = 150.805971 150.043267 Pressure (GPa) = 0.881782 0.915817 ** Time : 18.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.203442 1.221810 Potential energy (eV) = -1313.168403 -1313.186603 Total energy (eV) = -1311.964961 -1311.964792 Temperature (K) = 147.781505 150.037104 Pressure (GPa) = 0.779334 0.915445 ** Time : 18.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.144257 1.221600 Potential energy (eV) = -1313.108480 -1313.186391 Total energy (eV) = -1311.964223 -1311.964791 Temperature (K) = 140.513580 150.011225 Pressure (GPa) = 0.902098 0.915409 ** Time : 18.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.429515 1.222163 Potential energy (eV) = -1313.394690 -1313.186955 Total energy (eV) = -1311.965175 -1311.964792 Temperature (K) = 175.543006 150.080417 Pressure (GPa) = 0.979189 0.915582 ** Time : 18.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.170655 1.222024 Potential energy (eV) = -1313.135194 -1313.186815 Total energy (eV) = -1311.964539 -1311.964791 Temperature (K) = 143.755274 150.063322 Pressure (GPa) = 0.954085 0.915686 ** Time : 18.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.035701 1.221522 Potential energy (eV) = -1313.000158 -1313.186312 Total energy (eV) = -1311.964457 -1311.964790 Temperature (K) = 127.183039 150.001650 Pressure (GPa) = 1.035673 0.916009 ** Time : 18.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.272208 1.221658 Potential energy (eV) = -1313.236982 -1313.186448 Total energy (eV) = -1311.964774 -1311.964790 Temperature (K) = 156.225868 150.018382 Pressure (GPa) = 0.962415 0.916134 ** Time : 18.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.390630 1.222111 Potential energy (eV) = -1313.355535 -1313.186902 Total energy (eV) = -1311.964905 -1311.964791 Temperature (K) = 170.767972 150.074010 Pressure (GPa) = 0.845915 0.915946 ** Time : 18.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.185028 1.222012 Potential energy (eV) = -1313.149527 -1313.186802 Total energy (eV) = -1311.964499 -1311.964790 Temperature (K) = 145.520323 150.061835 Pressure (GPa) = 0.932613 0.915990 ** Time : 18.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.379464 1.222432 Potential energy (eV) = -1313.344682 -1313.187223 Total energy (eV) = -1311.965217 -1311.964791 Temperature (K) = 169.396870 150.113395 Pressure (GPa) = 0.834006 0.915772 ** Time : 18.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.233575 1.222461 Potential energy (eV) = -1313.198109 -1313.187252 Total energy (eV) = -1311.964535 -1311.964790 Temperature (K) = 151.481725 150.117034 Pressure (GPa) = 0.902848 0.915737 ** Time : 18.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261103 1.222564 Potential energy (eV) = -1313.226232 -1313.187355 Total energy (eV) = -1311.965128 -1311.964791 Temperature (K) = 154.862256 150.129621 Pressure (GPa) = 1.052593 0.916100 ** Time : 18.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.101927 1.222245 Potential energy (eV) = -1313.066449 -1313.187035 Total energy (eV) = -1311.964522 -1311.964790 Temperature (K) = 135.315489 150.090430 Pressure (GPa) = 0.999689 0.916321 ** Time : 18.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.304581 1.222462 Potential energy (eV) = -1313.269452 -1313.187253 Total energy (eV) = -1311.964872 -1311.964791 Temperature (K) = 160.201228 150.117108 Pressure (GPa) = 0.842851 0.916127 ** Time : 19.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.419704 1.222981 Potential energy (eV) = -1313.384647 -1313.187772 Total energy (eV) = -1311.964943 -1311.964791 Temperature (K) = 174.338190 150.180847 Pressure (GPa) = 0.882206 0.916038 ** Time : 19.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.198311 1.222916 Potential energy (eV) = -1313.162746 -1313.187706 Total energy (eV) = -1311.964435 -1311.964790 Temperature (K) = 147.151387 150.172896 Pressure (GPa) = 0.872704 0.915924 ** Time : 19.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.203701 1.222866 Potential energy (eV) = -1313.168488 -1313.187656 Total energy (eV) = -1311.964787 -1311.964790 Temperature (K) = 147.813335 150.166719 Pressure (GPa) = 0.854722 0.915764 ** Time : 19.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.218151 1.222854 Potential energy (eV) = -1313.182809 -1313.187643 Total energy (eV) = -1311.964658 -1311.964790 Temperature (K) = 149.587782 150.165208 Pressure (GPa) = 0.978177 0.915927 ** Time : 19.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.243592 1.222908 Potential energy (eV) = -1313.208151 -1313.187697 Total energy (eV) = -1311.964559 -1311.964789 Temperature (K) = 152.711853 150.171839 Pressure (GPa) = 1.030084 0.916224 ** Time : 19.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.070141 1.222511 Potential energy (eV) = -1313.034709 -1313.187299 Total energy (eV) = -1311.964568 -1311.964789 Temperature (K) = 131.412269 150.123113 Pressure (GPa) = 0.983977 0.916400 ** Time : 19.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.122650 1.222252 Potential energy (eV) = -1313.087021 -1313.187040 Total energy (eV) = -1311.964371 -1311.964788 Temperature (K) = 137.860307 150.091344 Pressure (GPa) = 0.903353 0.916367 ** Time : 19.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320551 1.222506 Potential energy (eV) = -1313.285499 -1313.187294 Total energy (eV) = -1311.964948 -1311.964788 Temperature (K) = 162.162312 150.122535 Pressure (GPa) = 0.877040 0.916265 ** Time : 19.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.222219 1.222505 Potential energy (eV) = -1313.187030 -1313.187293 Total energy (eV) = -1311.964811 -1311.964788 Temperature (K) = 150.087263 150.122445 Pressure (GPa) = 0.964160 0.916388 ** Time : 19.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.152025 1.222324 Potential energy (eV) = -1313.116600 -1313.187112 Total energy (eV) = -1311.964575 -1311.964787 Temperature (K) = 141.467481 150.100195 Pressure (GPa) = 0.931605 0.916428 ** Time : 19.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.190976 1.222244 Potential energy (eV) = -1313.155960 -1313.187032 Total energy (eV) = -1311.964984 -1311.964788 Temperature (K) = 146.250687 150.090325 Pressure (GPa) = 0.919859 0.916436 ** Time : 19.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.178521 1.222132 Potential energy (eV) = -1313.143109 -1313.186919 Total energy (eV) = -1311.964588 -1311.964787 Temperature (K) = 144.721181 150.076593 Pressure (GPa) = 0.843241 0.916249 ** Time : 19.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.177236 1.222017 Potential energy (eV) = -1313.142014 -1313.186805 Total energy (eV) = -1311.964779 -1311.964787 Temperature (K) = 144.563361 150.062529 Pressure (GPa) = 0.915533 0.916247 ** Time : 19.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.248646 1.222085 Potential energy (eV) = -1313.213621 -1313.186873 Total energy (eV) = -1311.964974 -1311.964788 Temperature (K) = 153.332508 150.070849 Pressure (GPa) = 0.880008 0.916155 ** Time : 19.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261914 1.222186 Potential energy (eV) = -1313.226584 -1313.186974 Total energy (eV) = -1311.964670 -1311.964788 Temperature (K) = 154.961808 150.083263 Pressure (GPa) = 0.863896 0.916022 ** Time : 19.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.258643 1.222279 Potential energy (eV) = -1313.223628 -1313.187067 Total energy (eV) = -1311.964985 -1311.964788 Temperature (K) = 154.560093 150.094596 Pressure (GPa) = 1.014793 0.916273 ** Time : 19.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.992153 1.221697 Potential energy (eV) = -1312.956366 -1313.186484 Total energy (eV) = -1311.964214 -1311.964787 Temperature (K) = 121.835343 150.023235 Pressure (GPa) = 0.894490 0.916218 ** Time : 19.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.267272 1.221812 Potential energy (eV) = -1313.232267 -1313.186599 Total energy (eV) = -1311.964995 -1311.964787 Temperature (K) = 155.619770 150.037332 Pressure (GPa) = 0.737510 0.915767 ** Time : 19.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.230239 1.221833 Potential energy (eV) = -1313.194847 -1313.186620 Total energy (eV) = -1311.964608 -1311.964787 Temperature (K) = 151.072164 150.039932 Pressure (GPa) = 0.984060 0.915939 ** Time : 19.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.286457 1.221995 Potential energy (eV) = -1313.251422 -1313.186783 Total energy (eV) = -1311.964965 -1311.964787 Temperature (K) = 157.975675 150.059821 Pressure (GPa) = 0.961990 0.916054 ** Time : 20.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.098368 1.221686 Potential energy (eV) = -1313.062919 -1313.186473 Total energy (eV) = -1311.964550 -1311.964787 Temperature (K) = 134.878506 150.021868 Pressure (GPa) = 0.908901 0.916037 Peak dynamic memory used = 0.65 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 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 -------------------------------------------------------------------------------- Total CPU time 33.5868 -------------------------------------------------------------------------------- Dump file written as example15.grs GULP trajectory file written as example15.trg Job Finished at 16:31.35 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example16.gin | tee ./example16.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conp - constant pressure calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * Example of a shell model MD run for quartz * ******************************************************************************** Job Started at 16:31.47 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 15 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.833380 0.000000 0.000000 -2.416690 4.185830 0.000000 0.000000 0.000000 5.345010 Cell parameters (Angstroms/Degrees): a = 4.8334 alpha = 90.0000 b = 4.8334 beta = 90.0000 c = 5.3450 gamma = 120.0000 Initial cell volume = 108.138673 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.463746 * 0.000000 * 0.333333 * 4.00000 1.000000 2 Si c 0.000000 * 0.463746 * 0.666667 * 4.00000 1.000000 3 Si c 0.536254 * 0.536254 * 0.000000 * 4.00000 1.000000 4 O c 0.408155 * 0.278819 * 0.224995 * 0.86902 1.000000 5 O c 0.721181 * 0.129335 * 0.558329 * 0.86902 1.000000 6 O c 0.870665 * 0.591845 * 0.891662 * 0.86902 1.000000 7 O c 0.129335 * 0.721181 * 0.441671 * 0.86902 1.000000 8 O c 0.591845 * 0.870665 * 0.108338 * 0.86902 1.000000 9 O c 0.278819 * 0.408155 * 0.775005 * 0.86902 1.000000 10 O s 0.428076 * 0.276220 * 0.213085 * -2.86902 1.000000 11 O s 0.723780 * 0.151855 * 0.546418 * -2.86902 1.000000 12 O s 0.848145 * 0.571924 * 0.879751 * -2.86902 1.000000 13 O s 0.151855 * 0.723780 * 0.453582 * -2.86902 1.000000 14 O s 0.571924 * 0.848145 * 0.120249 * -2.86902 1.000000 15 O s 0.276220 * 0.428076 * 0.786915 * -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 14.40 0.869020 0.730 0.000 1.360 O Shell 8 1.60 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 12.000000 Angstroms Taper potentials to zero over 1.0000 Angstroms using polynomial General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 106.71938202 eV Three-body potentials = 0.04837195 eV Monopole - monopole (real) = -108.09380331 eV Monopole - monopole (recip)= -384.78487081 eV Monopole - monopole (total)= -492.87867412 eV -------------------------------------------------------------------------------- Total lattice energy = -386.11092015 eV -------------------------------------------------------------------------------- Total lattice energy = -37253.8015 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using the leapfrog Verlet algorithm. Core-shell wave numbers: O : 3761.37 cm**(-1) Above wave numbers must be larger than the vibrational modes for this system. ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Isothermal/baric ensemble (NPT) to be used Friction for temperature bath = 0.050000 Friction for pressure bath = 0.050000 No. of mobile ions = 9 No. of degrees of freedom = 24 Time step = 0.000100 ps Equilibration time = 0.500000 ps Production time = 0.200000 ps Scaling time = 0.500000 ps Scaling frequency = 0.000100 ps Sampling frequency = 0.010000 ps Write frequency = 0.010000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307775 0.307775 Potential energy (eV) = -385.725818 -385.725818 Total energy (eV) = -385.418043 -385.418043 Temperature (K) = 297.631867 297.631867 C/S temperature (K) = 0.733573 0.733573 Pressure (GPa) = 0.637171 0.637171 Cell parameter : a (A) = 4.835152 4.835152 Cell parameter : b (A) = 4.830858 4.830858 Cell parameter : c (A) = 5.350792 5.350792 Cell angle : alpha (o) = 90.000000 90.000000 Cell angle : beta (o) = 90.054174 90.054174 Cell angle : gamma (o) = 119.956106 119.956106 Cell volume : (A**3) = 108.286608 108.286608 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308994 0.308385 Potential energy (eV) = -385.643134 -385.684476 Total energy (eV) = -385.334139 -385.376091 Temperature (K) = 298.810678 298.221273 C/S temperature (K) = 0.695342 0.714457 Pressure (GPa) = 0.531659 0.584003 Cell parameter : a (A) = 4.847693 4.841422 Cell parameter : b (A) = 4.825198 4.828028 Cell parameter : c (A) = 5.354343 5.352568 Cell angle : alpha (o) = 89.908035 89.954018 Cell angle : beta (o) = 90.145441 90.099808 Cell angle : gamma (o) = 120.033910 119.995008 Cell volume : (A**3) = 108.426922 108.356765 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311195 0.309322 Potential energy (eV) = -385.674096 -385.681016 Total energy (eV) = -385.362900 -385.371694 Temperature (K) = 300.938872 299.127139 C/S temperature (K) = 0.810469 0.746461 Pressure (GPa) = 1.502316 0.889059 Cell parameter : a (A) = 4.867855 4.850233 Cell parameter : b (A) = 4.830574 4.828877 Cell parameter : c (A) = 5.350545 5.351894 Cell angle : alpha (o) = 89.840829 89.916288 Cell angle : beta (o) = 90.051315 90.083643 Cell angle : gamma (o) = 120.217494 120.069170 Cell volume : (A**3) = 108.719484 108.477672 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309719 0.309421 Potential energy (eV) = -385.909640 -385.738172 Total energy (eV) = -385.599921 -385.428751 Temperature (K) = 299.511358 299.223194 C/S temperature (K) = 0.833327 0.768178 Pressure (GPa) = 1.615649 1.067901 Cell parameter : a (A) = 4.870312 4.855253 Cell parameter : b (A) = 4.842637 4.832317 Cell parameter : c (A) = 5.354957 5.352659 Cell angle : alpha (o) = 90.031711 89.945144 Cell angle : beta (o) = 89.884549 90.033870 Cell angle : gamma (o) = 120.178866 120.096594 Cell volume : (A**3) = 109.178920 108.652984 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308282 0.309193 Potential energy (eV) = -385.656990 -385.721936 Total energy (eV) = -385.348708 -385.412742 Temperature (K) = 298.121752 299.002905 C/S temperature (K) = 0.812143 0.776971 Pressure (GPa) = 1.587818 1.168191 Cell parameter : a (A) = 4.859522 4.856107 Cell parameter : b (A) = 4.852217 4.836297 Cell parameter : c (A) = 5.368984 5.355924 Cell angle : alpha (o) = 90.328491 90.021813 Cell angle : beta (o) = 89.896421 90.006380 Cell angle : gamma (o) = 119.983769 120.074029 Cell volume : (A**3) = 109.652887 108.852964 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310007 0.309329 Potential energy (eV) = -385.761231 -385.728485 Total energy (eV) = -385.451224 -385.419156 Temperature (K) = 299.789682 299.134035 C/S temperature (K) = 0.708410 0.765544 Pressure (GPa) = 0.090576 0.986326 Cell parameter : a (A) = 4.846386 4.854487 Cell parameter : b (A) = 4.859881 4.840228 Cell parameter : c (A) = 5.375031 5.359109 Cell angle : alpha (o) = 90.461975 90.095174 Cell angle : beta (o) = 89.940967 89.995478 Cell angle : gamma (o) = 119.749219 120.019894 Cell volume : (A**3) = 109.908338 109.028860 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311369 0.309620 Potential energy (eV) = -385.865029 -385.747991 Total energy (eV) = -385.553660 -385.438371 Temperature (K) = 301.106494 299.415815 C/S temperature (K) = 0.853501 0.778109 Pressure (GPa) = -0.694378 0.746791 Cell parameter : a (A) = 4.835536 4.851779 Cell parameter : b (A) = 4.863603 4.843567 Cell parameter : c (A) = 5.368434 5.360441 Cell angle : alpha (o) = 90.429332 90.142911 Cell angle : beta (o) = 89.847772 89.974377 Cell angle : gamma (o) = 119.545298 119.952095 Cell volume : (A**3) = 109.834841 109.144000 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307524 0.309358 Potential energy (eV) = -385.864310 -385.762531 Total energy (eV) = -385.556786 -385.453173 Temperature (K) = 297.388288 299.162374 C/S temperature (K) = 0.839171 0.785742 Pressure (GPa) = -1.456878 0.473437 Cell parameter : a (A) = 4.837519 4.849997 Cell parameter : b (A) = 4.858751 4.845465 Cell parameter : c (A) = 5.359441 5.360316 Cell angle : alpha (o) = 90.313664 90.164255 Cell angle : beta (o) = 89.842500 89.957892 Cell angle : gamma (o) = 119.642620 119.913410 Cell volume : (A**3) = 109.482235 109.186279 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311238 0.309567 Potential energy (eV) = -385.609316 -385.745507 Total energy (eV) = -385.298079 -385.435940 Temperature (K) = 300.980029 299.364336 C/S temperature (K) = 0.611159 0.766344 Pressure (GPa) = -2.038593 0.196060 Cell parameter : a (A) = 4.845096 4.849452 Cell parameter : b (A) = 4.845039 4.845418 Cell parameter : c (A) = 5.358986 5.360168 Cell angle : alpha (o) = 90.110804 90.158316 Cell angle : beta (o) = 90.031894 89.966115 Cell angle : gamma (o) = 119.921476 119.914307 Cell volume : (A**3) = 109.032146 109.169154 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309671 0.309577 Potential energy (eV) = -385.871597 -385.758116 Total energy (eV) = -385.561926 -385.448539 Temperature (K) = 299.464638 299.374366 C/S temperature (K) = 0.815449 0.771254 Pressure (GPa) = -1.829324 -0.005449 Cell parameter : a (A) = 4.843328 4.848840 Cell parameter : b (A) = 4.829026 4.843778 Cell parameter : c (A) = 5.352028 5.359354 Cell angle : alpha (o) = 89.958082 90.138292 Cell angle : beta (o) = 90.098188 89.979322 Cell angle : gamma (o) = 120.005552 119.923431 Cell volume : (A**3) = 108.399543 109.092193 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308271 0.309459 Potential energy (eV) = -385.690519 -385.751971 Total energy (eV) = -385.382247 -385.442512 Temperature (K) = 298.111490 299.259559 C/S temperature (K) = 0.507790 0.747303 Pressure (GPa) = -0.120287 -0.015901 Cell parameter : a (A) = 4.848710 4.848828 Cell parameter : b (A) = 4.824417 4.842018 Cell parameter : c (A) = 5.339821 5.357578 Cell angle : alpha (o) = 89.992685 90.125055 Cell angle : beta (o) = 89.982744 89.979633 Cell angle : gamma (o) = 120.044230 119.934413 Cell volume : (A**3) = 108.127105 109.004457 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310476 0.309543 Potential energy (eV) = -385.892682 -385.763697 Total energy (eV) = -385.582207 -385.454153 Temperature (K) = 300.243138 299.341524 C/S temperature (K) = 0.934681 0.762918 Pressure (GPa) = 0.517715 0.028578 Cell parameter : a (A) = 4.849742 4.848904 Cell parameter : b (A) = 4.833380 4.841298 Cell parameter : c (A) = 5.334082 5.355620 Cell angle : alpha (o) = 90.175175 90.129232 Cell angle : beta (o) = 89.938439 89.976200 Cell angle : gamma (o) = 120.068941 119.945623 Cell volume : (A**3) = 108.207080 108.938009 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309337 0.309528 Potential energy (eV) = -385.710587 -385.759611 Total energy (eV) = -385.401250 -385.450084 Temperature (K) = 299.142276 299.326197 C/S temperature (K) = 0.633361 0.752952 Pressure (GPa) = 0.545503 0.068296 Cell parameter : a (A) = 4.833607 4.847727 Cell parameter : b (A) = 4.838180 4.841059 Cell parameter : c (A) = 5.344108 5.354735 Cell angle : alpha (o) = 90.293239 90.141848 Cell angle : beta (o) = 89.984457 89.976835 Cell angle : gamma (o) = 119.852854 119.938487 Cell volume : (A**3) = 108.391218 108.895948 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309707 0.309540 Potential energy (eV) = -385.928188 -385.771653 Total energy (eV) = -385.618481 -385.462112 Temperature (K) = 299.500149 299.338622 C/S temperature (K) = 0.851918 0.760021 Pressure (GPa) = -0.137096 0.053615 Cell parameter : a (A) = 4.823592 4.846004 Cell parameter : b (A) = 4.835576 4.840667 Cell parameter : c (A) = 5.353508 5.354647 Cell angle : alpha (o) = 90.170131 90.143868 Cell angle : beta (o) = 90.006800 89.978976 Cell angle : gamma (o) = 119.751959 119.925164 Cell volume : (A**3) = 108.408981 108.861165 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308282 0.309456 Potential energy (eV) = -385.643058 -385.763080 Total energy (eV) = -385.334776 -385.453623 Temperature (K) = 298.121448 299.257477 C/S temperature (K) = 0.591358 0.748777 Pressure (GPa) = 0.387698 0.075865 Cell parameter : a (A) = 4.837376 4.845428 Cell parameter : b (A) = 4.838576 4.840528 Cell parameter : c (A) = 5.346612 5.354112 Cell angle : alpha (o) = 90.089002 90.140210 Cell angle : beta (o) = 89.964657 89.978021 Cell angle : gamma (o) = 119.925175 119.925165 Cell volume : (A**3) = 108.458380 108.834313 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311439 0.309580 Potential energy (eV) = -385.763955 -385.763134 Total energy (eV) = -385.452516 -385.453554 Temperature (K) = 301.174559 299.377295 C/S temperature (K) = 0.782600 0.750891 Pressure (GPa) = 0.116625 0.078370 Cell parameter : a (A) = 4.844778 4.845388 Cell parameter : b (A) = 4.843952 4.840742 Cell parameter : c (A) = 5.336040 5.352982 Cell angle : alpha (o) = 90.184325 90.142968 Cell angle : beta (o) = 89.921958 89.974517 Cell angle : gamma (o) = 119.931075 119.925534 Cell volume : (A**3) = 108.523146 108.814865 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308884 0.309539 Potential energy (eV) = -385.826241 -385.766846 Total energy (eV) = -385.517356 -385.457307 Temperature (K) = 298.704231 299.337703 C/S temperature (K) = 0.804185 0.754026 Pressure (GPa) = 0.539186 0.105425 Cell parameter : a (A) = 4.836883 4.844887 Cell parameter : b (A) = 4.841508 4.840787 Cell parameter : c (A) = 5.344055 5.352457 Cell angle : alpha (o) = 90.186272 90.145515 Cell angle : beta (o) = 89.944246 89.972737 Cell angle : gamma (o) = 119.797601 119.918009 Cell volume : (A**3) = 108.599426 108.802192 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310019 0.309566 Potential energy (eV) = -385.877665 -385.773003 Total energy (eV) = -385.567646 -385.463437 Temperature (K) = 299.801880 299.363491 C/S temperature (K) = 0.776809 0.755291 Pressure (GPa) = 0.627403 0.134258 Cell parameter : a (A) = 4.836098 4.844399 Cell parameter : b (A) = 4.843350 4.840929 Cell parameter : c (A) = 5.354621 5.352577 Cell angle : alpha (o) = 90.183171 90.147607 Cell angle : beta (o) = 89.923969 89.970027 Cell angle : gamma (o) = 119.850805 119.914275 Cell volume : (A**3) = 108.779991 108.800958 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307847 0.309476 Potential energy (eV) = -385.530722 -385.760251 Total energy (eV) = -385.222874 -385.450776 Temperature (K) = 297.701179 299.276000 C/S temperature (K) = 0.791196 0.757181 Pressure (GPa) = 1.490839 0.205316 Cell parameter : a (A) = 4.840689 4.844204 Cell parameter : b (A) = 4.852499 4.841538 Cell parameter : c (A) = 5.353117 5.352606 Cell angle : alpha (o) = 90.431034 90.162524 Cell angle : beta (o) = 89.836041 89.962975 Cell angle : gamma (o) = 119.835525 119.910130 Cell volume : (A**3) = 109.072385 108.815244 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311542 0.309579 Potential energy (eV) = -385.933784 -385.768928 Total energy (eV) = -385.622242 -385.459349 Temperature (K) = 301.274505 299.375926 C/S temperature (K) = 0.883133 0.763479 Pressure (GPa) = -0.098393 0.189715 Cell parameter : a (A) = 4.843007 4.844144 Cell parameter : b (A) = 4.859054 4.842414 Cell parameter : c (A) = 5.349882 5.352469 Cell angle : alpha (o) = 90.630733 90.185935 Cell angle : beta (o) = 89.868296 89.958241 Cell angle : gamma (o) = 119.740672 119.901657 Cell volume : (A**3) = 109.305346 108.839749 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308356 0.309521 Potential energy (eV) = -385.760444 -385.768524 Total energy (eV) = -385.452088 -385.459003 Temperature (K) = 298.193492 299.319619 C/S temperature (K) = 0.894694 0.769727 Pressure (GPa) = -0.762593 0.144575 Cell parameter : a (A) = 4.839596 4.843927 Cell parameter : b (A) = 4.856119 4.843066 Cell parameter : c (A) = 5.352894 5.352490 Cell angle : alpha (o) = 90.460347 90.199002 Cell angle : beta (o) = 89.944131 89.957569 Cell angle : gamma (o) = 119.783833 119.896047 Cell volume : (A**3) = 109.179946 108.855949 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310970 0.309587 Potential energy (eV) = -385.760287 -385.768150 Total energy (eV) = -385.449317 -385.458563 Temperature (K) = 300.721408 299.383337 C/S temperature (K) = 0.764812 0.769504 Pressure (GPa) = -2.207844 0.038193 Cell parameter : a (A) = 4.827812 4.843195 Cell parameter : b (A) = 4.844634 4.843138 Cell parameter : c (A) = 5.354406 5.352577 Cell angle : alpha (o) = 90.150688 90.196806 Cell angle : beta (o) = 89.935407 89.956562 Cell angle : gamma (o) = 119.729986 119.888498 Cell volume : (A**3) = 108.749421 108.851107 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308219 0.309527 Potential energy (eV) = -385.802064 -385.769624 Total energy (eV) = -385.493846 -385.460097 Temperature (K) = 298.060590 299.325826 C/S temperature (K) = 0.800876 0.770868 Pressure (GPa) = -1.161637 -0.013784 Cell parameter : a (A) = 4.831027 4.842666 Cell parameter : b (A) = 4.832889 4.842692 Cell parameter : c (A) = 5.339897 5.352025 Cell angle : alpha (o) = 90.111846 90.193112 Cell angle : beta (o) = 89.894929 89.953882 Cell angle : gamma (o) = 119.801213 119.884703 Cell volume : (A**3) = 108.187020 108.822233 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312241 0.309640 Potential energy (eV) = -385.780213 -385.770065 Total energy (eV) = -385.467971 -385.460425 Temperature (K) = 301.950592 299.435192 C/S temperature (K) = 0.843225 0.773883 Pressure (GPa) = 0.937365 0.025851 Cell parameter : a (A) = 4.842808 4.842672 Cell parameter : b (A) = 4.837020 4.842456 Cell parameter : c (A) = 5.333706 5.351262 Cell angle : alpha (o) = 90.225285 90.194452 Cell angle : beta (o) = 89.941545 89.953368 Cell angle : gamma (o) = 119.984050 119.888843 Cell volume : (A**3) = 108.218396 108.797074 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307431 0.309552 Potential energy (eV) = -385.856198 -385.773511 Total energy (eV) = -385.548767 -385.463959 Temperature (K) = 297.298495 299.349724 C/S temperature (K) = 0.777703 0.774035 Pressure (GPa) = 0.835424 0.058181 Cell parameter : a (A) = 4.834244 4.842335 Cell parameter : b (A) = 4.843703 4.842506 Cell parameter : c (A) = 5.342380 5.350907 Cell angle : alpha (o) = 90.255485 90.196894 Cell angle : beta (o) = 89.959806 89.953626 Cell angle : gamma (o) = 119.892904 119.889005 Cell volume : (A**3) = 108.451150 108.783237 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311492 0.309627 Potential energy (eV) = -385.633219 -385.768115 Total energy (eV) = -385.321727 -385.458488 Temperature (K) = 301.226077 299.421891 C/S temperature (K) = 0.839232 0.776543 Pressure (GPa) = 0.992315 0.093946 Cell parameter : a (A) = 4.829450 4.841839 Cell parameter : b (A) = 4.846391 4.842655 Cell parameter : c (A) = 5.349663 5.350859 Cell angle : alpha (o) = 90.258077 90.199247 Cell angle : beta (o) = 89.875992 89.950640 Cell angle : gamma (o) = 119.693138 119.881472 Cell volume : (A**3) = 108.768551 108.782672 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310658 0.309665 Potential energy (eV) = -385.916342 -385.773605 Total energy (eV) = -385.605684 -385.463940 Temperature (K) = 300.419725 299.458848 C/S temperature (K) = 0.928681 0.782178 Pressure (GPa) = -0.380899 0.076314 Cell parameter : a (A) = 4.842125 4.841850 Cell parameter : b (A) = 4.846402 4.842794 Cell parameter : c (A) = 5.345900 5.350675 Cell angle : alpha (o) = 90.331366 90.204140 Cell angle : beta (o) = 89.860387 89.947297 Cell angle : gamma (o) = 119.834558 119.879734 Cell volume : (A**3) = 108.823128 108.784170 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307808 0.309598 Potential energy (eV) = -385.694147 -385.770767 Total energy (eV) = -385.386339 -385.461169 Temperature (K) = 297.662996 299.394710 C/S temperature (K) = 0.840872 0.784274 Pressure (GPa) = 0.193022 0.080511 Cell parameter : a (A) = 4.844843 4.841957 Cell parameter : b (A) = 4.845151 4.842878 Cell parameter : c (A) = 5.345632 5.350495 Cell angle : alpha (o) = 90.339395 90.208971 Cell angle : beta (o) = 89.890847 89.945281 Cell angle : gamma (o) = 119.898707 119.880412 Cell volume : (A**3) = 108.780549 108.784041 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311485 0.309663 Potential energy (eV) = -385.840739 -385.773180 Total energy (eV) = -385.529253 -385.463516 Temperature (K) = 301.219322 299.457628 C/S temperature (K) = 0.855307 0.786723 Pressure (GPa) = -0.813267 0.049747 Cell parameter : a (A) = 4.828819 4.841504 Cell parameter : b (A) = 4.840559 4.842798 Cell parameter : c (A) = 5.353606 5.350602 Cell angle : alpha (o) = 90.204858 90.208829 Cell angle : beta (o) = 89.857429 89.942252 Cell angle : gamma (o) = 119.694665 119.874007 Cell volume : (A**3) = 108.702262 108.781221 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308619 0.309629 Potential energy (eV) = -385.762753 -385.772832 Total energy (eV) = -385.454134 -385.463204 Temperature (K) = 298.447292 299.423950 C/S temperature (K) = 0.811727 0.787557 Pressure (GPa) = 0.006118 0.048354 Cell parameter : a (A) = 4.823305 4.840897 Cell parameter : b (A) = 4.840707 4.842728 Cell parameter : c (A) = 5.350543 5.350600 Cell angle : alpha (o) = 90.158619 90.207155 Cell angle : beta (o) = 89.866923 89.939741 Cell angle : gamma (o) = 119.654665 119.866695 Cell volume : (A**3) = 108.562760 108.773939 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310645 0.309661 Potential energy (eV) = -385.806997 -385.773934 Total energy (eV) = -385.496352 -385.464273 Temperature (K) = 300.407010 299.455662 C/S temperature (K) = 0.864616 0.790043 Pressure (GPa) = 0.246254 0.054717 Cell parameter : a (A) = 4.833125 4.840646 Cell parameter : b (A) = 4.848092 4.842901 Cell parameter : c (A) = 5.340259 5.350267 Cell angle : alpha (o) = 90.353852 90.211887 Cell angle : beta (o) = 89.889353 89.938115 Cell angle : gamma (o) = 119.772106 119.863644 Cell volume : (A**3) = 108.611522 108.768700 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309273 0.309649 Potential energy (eV) = -385.835315 -385.775852 Total energy (eV) = -385.526042 -385.466203 Temperature (K) = 299.080134 299.443927 C/S temperature (K) = 0.845319 0.791770 Pressure (GPa) = 0.560750 0.070476 Cell parameter : a (A) = 4.835112 4.840473 Cell parameter : b (A) = 4.848144 4.843065 Cell parameter : c (A) = 5.343058 5.350042 Cell angle : alpha (o) = 90.407539 90.218001 Cell angle : beta (o) = 89.877279 89.936214 Cell angle : gamma (o) = 119.762989 119.860499 Cell volume : (A**3) = 108.723466 108.767286 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310390 0.309672 Potential energy (eV) = -385.736467 -385.774659 Total energy (eV) = -385.426077 -385.464987 Temperature (K) = 300.160480 299.465640 C/S temperature (K) = 0.879158 0.794418 Pressure (GPa) = 0.589593 0.086088 Cell parameter : a (A) = 4.829570 4.840143 Cell parameter : b (A) = 4.846713 4.843176 Cell parameter : c (A) = 5.360243 5.350351 Cell angle : alpha (o) = 90.165255 90.216403 Cell angle : beta (o) = 89.891379 89.934856 Cell angle : gamma (o) = 119.767596 119.857684 Cell volume : (A**3) = 108.913400 108.771714 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309362 0.309663 Potential energy (eV) = -385.828948 -385.776256 Total energy (eV) = -385.519586 -385.466593 Temperature (K) = 299.166443 299.456840 C/S temperature (K) = 0.847175 0.795970 Pressure (GPa) = -0.429147 0.070923 Cell parameter : a (A) = 4.829077 4.839817 Cell parameter : b (A) = 4.848433 4.843330 Cell parameter : c (A) = 5.358818 5.350600 Cell angle : alpha (o) = 90.114243 90.213398 Cell angle : beta (o) = 89.907469 89.934050 Cell angle : gamma (o) = 119.753866 119.854630 Cell volume : (A**3) = 108.927096 108.776284 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310468 0.309686 Potential energy (eV) = -385.821666 -385.777553 Total energy (eV) = -385.511198 -385.467868 Temperature (K) = 300.235330 299.479083 C/S temperature (K) = 0.939629 0.800074 Pressure (GPa) = -0.940630 0.042140 Cell parameter : a (A) = 4.838575 4.839782 Cell parameter : b (A) = 4.845210 4.843384 Cell parameter : c (A) = 5.344469 5.350425 Cell angle : alpha (o) = 90.252919 90.214528 Cell angle : beta (o) = 89.879887 89.932503 Cell angle : gamma (o) = 119.786989 119.852697 Cell volume : (A**3) = 108.739983 108.775247 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309825 0.309690 Potential energy (eV) = -385.757173 -385.776987 Total energy (eV) = -385.447348 -385.467298 Temperature (K) = 299.613642 299.482821 C/S temperature (K) = 0.812921 0.800431 Pressure (GPa) = -1.055485 0.011771 Cell parameter : a (A) = 4.840511 4.839802 Cell parameter : b (A) = 4.838170 4.843239 Cell parameter : c (A) = 5.341950 5.350189 Cell angle : alpha (o) = 90.216229 90.214575 Cell angle : beta (o) = 89.888602 89.931283 Cell angle : gamma (o) = 119.926636 119.854751 Cell volume : (A**3) = 108.422705 108.765454 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310097 0.309701 Potential energy (eV) = -385.817664 -385.778086 Total energy (eV) = -385.507567 -385.468386 Temperature (K) = 299.876535 299.493462 C/S temperature (K) = 0.934132 0.804045 Pressure (GPa) = 0.213052 0.017225 Cell parameter : a (A) = 4.825762 4.839423 Cell parameter : b (A) = 4.834848 4.843012 Cell parameter : c (A) = 5.352576 5.350254 Cell angle : alpha (o) = 90.071405 90.210705 Cell angle : beta (o) = 89.927078 89.931169 Cell angle : gamma (o) = 119.874956 119.855297 Cell volume : (A**3) = 108.289812 108.752599 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309854 0.309705 Potential energy (eV) = -385.826277 -385.779355 Total energy (eV) = -385.516423 -385.469650 Temperature (K) = 299.641760 299.497364 C/S temperature (K) = 0.871364 0.805816 Pressure (GPa) = 0.652826 0.033929 Cell parameter : a (A) = 4.823332 4.838999 Cell parameter : b (A) = 4.839694 4.842925 Cell parameter : c (A) = 5.349472 5.350233 Cell angle : alpha (o) = 90.172905 90.209711 Cell angle : beta (o) = 89.916668 89.930788 Cell angle : gamma (o) = 119.732838 119.852075 Cell volume : (A**3) = 108.434507 108.744228 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309718 0.309705 Potential energy (eV) = -385.709118 -385.777554 Total energy (eV) = -385.399400 -385.467849 Temperature (K) = 299.510344 299.497697 C/S temperature (K) = 0.879568 0.807707 Pressure (GPa) = 0.808215 0.053712 Cell parameter : a (A) = 4.835998 4.838922 Cell parameter : b (A) = 4.847778 4.843050 Cell parameter : c (A) = 5.341836 5.350018 Cell angle : alpha (o) = 90.305310 90.212162 Cell angle : beta (o) = 89.898527 89.929961 Cell angle : gamma (o) = 119.806116 119.850896 Cell volume : (A**3) = 108.664763 108.742190 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310179 0.309717 Potential energy (eV) = -385.894453 -385.780476 Total energy (eV) = -385.584274 -385.470759 Temperature (K) = 299.956054 299.509156 C/S temperature (K) = 0.908997 0.810240 Pressure (GPa) = -0.559329 0.038374 Cell parameter : a (A) = 4.834551 4.838813 Cell parameter : b (A) = 4.845990 4.843123 Cell parameter : c (A) = 5.350503 5.350030 Cell angle : alpha (o) = 90.193929 90.211706 Cell angle : beta (o) = 89.904279 89.929319 Cell angle : gamma (o) = 119.879498 119.851611 Cell volume : (A**3) = 108.689463 108.740872 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309393 0.309709 Potential energy (eV) = -385.745976 -385.779635 Total energy (eV) = -385.436583 -385.469926 Temperature (K) = 299.195778 299.501513 C/S temperature (K) = 0.908463 0.812635 Pressure (GPa) = -0.187870 0.032899 Cell parameter : a (A) = 4.829579 4.838588 Cell parameter : b (A) = 4.837321 4.842982 Cell parameter : c (A) = 5.355437 5.350162 Cell angle : alpha (o) = 90.121371 90.209503 Cell angle : beta (o) = 89.888301 89.928318 Cell angle : gamma (o) = 119.805009 119.850475 Cell volume : (A**3) = 108.564675 108.736575 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310983 0.309739 Potential energy (eV) = -385.812664 -385.780421 Total energy (eV) = -385.501680 -385.470682 Temperature (K) = 300.733749 299.530852 C/S temperature (K) = 0.912157 0.815005 Pressure (GPa) = -0.486131 0.020567 Cell parameter : a (A) = 4.839093 4.838600 Cell parameter : b (A) = 4.840724 4.842928 Cell parameter : c (A) = 5.341963 5.349967 Cell angle : alpha (o) = 90.269380 90.210928 Cell angle : beta (o) = 89.900990 89.927668 Cell angle : gamma (o) = 119.899346 119.851638 Cell volume : (A**3) = 108.477696 108.730411 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308688 0.309715 Potential energy (eV) = -385.807633 -385.781054 Total energy (eV) = -385.498945 -385.471339 Temperature (K) = 298.514314 299.507211 C/S temperature (K) = 0.892996 0.816819 Pressure (GPa) = -0.032354 0.019353 Cell parameter : a (A) = 4.840232 4.838638 Cell parameter : b (A) = 4.846178 4.843003 Cell parameter : c (A) = 5.333490 5.349583 Cell angle : alpha (o) = 90.344454 90.214034 Cell angle : beta (o) = 89.898569 89.926991 Cell angle : gamma (o) = 119.961030 119.854182 Cell volume : (A**3) = 108.385162 108.722382 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311157 0.309748 Potential energy (eV) = -385.740417 -385.780130 Total energy (eV) = -385.429260 -385.470383 Temperature (K) = 300.902046 299.538912 C/S temperature (K) = 0.922862 0.819229 Pressure (GPa) = 0.479896 0.029807 Cell parameter : a (A) = 4.825923 4.838349 Cell parameter : b (A) = 4.839854 4.842932 Cell parameter : c (A) = 5.351358 5.349624 Cell angle : alpha (o) = 90.202647 90.213775 Cell angle : beta (o) = 89.887798 89.926100 Cell angle : gamma (o) = 119.800023 119.852951 Cell volume : (A**3) = 108.461637 108.716456 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309443 0.309741 Potential energy (eV) = -385.861227 -385.781932 Total energy (eV) = -385.551783 -385.472192 Temperature (K) = 299.244838 299.532377 C/S temperature (K) = 0.898290 0.820986 Pressure (GPa) = 0.081637 0.030937 Cell parameter : a (A) = 4.823173 4.838012 Cell parameter : b (A) = 4.835783 4.842773 Cell parameter : c (A) = 5.360407 5.349863 Cell angle : alpha (o) = 90.129076 90.211893 Cell angle : beta (o) = 89.919905 89.925962 Cell angle : gamma (o) = 119.753135 119.850733 Cell volume : (A**3) = 108.543007 108.712601 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309742 0.309741 Potential energy (eV) = -385.733179 -385.780873 Total energy (eV) = -385.423437 -385.471132 Temperature (K) = 299.533372 299.532399 C/S temperature (K) = 0.955192 0.823903 Pressure (GPa) = 0.567135 0.042569 Cell parameter : a (A) = 4.838462 4.838021 Cell parameter : b (A) = 4.844345 4.842807 Cell parameter : c (A) = 5.346193 5.349784 Cell angle : alpha (o) = 90.254380 90.212816 Cell angle : beta (o) = 89.908211 89.925576 Cell angle : gamma (o) = 119.900626 119.851818 Cell volume : (A**3) = 108.629375 108.710792 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311032 0.309768 Potential energy (eV) = -385.843526 -385.782206 Total energy (eV) = -385.532495 -385.472437 Temperature (K) = 300.780611 299.558956 C/S temperature (K) = 0.926783 0.826092 Pressure (GPa) = -0.616154 0.028546 Cell parameter : a (A) = 4.844749 4.838165 Cell parameter : b (A) = 4.845982 4.842875 Cell parameter : c (A) = 5.340037 5.349576 Cell angle : alpha (o) = 90.265649 90.213940 Cell angle : beta (o) = 89.845713 89.923877 Cell angle : gamma (o) = 119.929160 119.853463 Cell volume : (A**3) = 108.650775 108.709515 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308937 0.309751 Potential energy (eV) = -385.783111 -385.782225 Total energy (eV) = -385.474174 -385.472474 Temperature (K) = 298.755382 299.542215 C/S temperature (K) = 0.964563 0.828977 Pressure (GPa) = -0.235445 0.023089 Cell parameter : a (A) = 4.830391 4.838003 Cell parameter : b (A) = 4.838603 4.842786 Cell parameter : c (A) = 5.352458 5.349636 Cell angle : alpha (o) = 90.094626 90.211455 Cell angle : beta (o) = 89.905474 89.923494 Cell angle : gamma (o) = 119.868158 119.853770 Cell volume : (A**3) = 108.482788 108.704792 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310889 0.309774 Potential energy (eV) = -385.742610 -385.781416 Total energy (eV) = -385.431720 -385.471642 Temperature (K) = 300.643227 299.564685 C/S temperature (K) = 0.940834 0.831260 Pressure (GPa) = -0.084917 0.020889 Cell parameter : a (A) = 4.828121 4.837801 Cell parameter : b (A) = 4.840748 4.842744 Cell parameter : c (A) = 5.351416 5.349673 Cell angle : alpha (o) = 90.132523 90.209844 Cell angle : beta (o) = 89.954080 89.924118 Cell angle : gamma (o) = 119.865874 119.854017 Cell volume : (A**3) = 108.461117 108.699819 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310191 0.309782 Potential energy (eV) = -385.868283 -385.783153 Total energy (eV) = -385.558092 -385.473371 Temperature (K) = 299.967612 299.572743 C/S temperature (K) = 0.986521 0.834365 Pressure (GPa) = -0.047205 0.019532 Cell parameter : a (A) = 4.841002 4.837865 Cell parameter : b (A) = 4.843654 4.842762 Cell parameter : c (A) = 5.335890 5.349397 Cell angle : alpha (o) = 90.306835 90.211784 Cell angle : beta (o) = 89.888567 89.923407 Cell angle : gamma (o) = 119.921205 119.855360 Cell volume : (A**3) = 108.438585 108.694594 Molecular dynamics production : ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312511 0.312511 Potential energy (eV) = -385.717096 -385.717096 Total energy (eV) = -385.404585 -385.404585 Temperature (K) = 302.210899 302.210899 C/S temperature (K) = 0.840069 0.840069 Pressure (GPa) = -0.146982 -0.146982 Cell parameter : a (A) = 4.726432 4.726432 Cell parameter : b (A) = 4.844440 4.844440 Cell parameter : c (A) = 5.451282 5.451282 Cell angle : alpha (o) = 89.496848 89.496848 Cell angle : beta (o) = 89.540286 89.540286 Cell angle : gamma (o) = 119.552087 119.552087 Cell volume : (A**3) = 108.564625 108.564625 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309366 0.310938 Potential energy (eV) = -385.409545 -385.563321 Total energy (eV) = -385.100180 -385.252382 Temperature (K) = 299.169514 300.690206 C/S temperature (K) = 0.833108 0.836589 Pressure (GPa) = 0.100900 -0.022767 Cell parameter : a (A) = 4.886957 4.806695 Cell parameter : b (A) = 4.749898 4.797169 Cell parameter : c (A) = 5.621808 5.536545 Cell angle : alpha (o) = 88.530723 89.013785 Cell angle : beta (o) = 92.348316 90.944301 Cell angle : gamma (o) = 123.305277 121.428682 Cell volume : (A**3) = 108.970978 108.767802 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310285 0.310720 Potential energy (eV) = -384.018095 -385.048245 Total energy (eV) = -383.707810 -384.737525 Temperature (K) = 300.058724 300.479712 C/S temperature (K) = 0.253353 0.642177 Pressure (GPa) = 5.219377 1.723343 Cell parameter : a (A) = 4.415953 4.676448 Cell parameter : b (A) = 4.921244 4.838528 Cell parameter : c (A) = 5.051337 5.374809 Cell angle : alpha (o) = 91.592483 89.873351 Cell angle : beta (o) = 84.727352 88.871984 Cell angle : gamma (o) = 113.092844 118.650069 Cell volume : (A**3) = 100.547959 106.027854 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311078 0.310810 Potential energy (eV) = -384.945308 -385.022511 Total energy (eV) = -384.634230 -384.711701 Temperature (K) = 300.825805 300.566236 C/S temperature (K) = 0.390375 0.579226 Pressure (GPa) = -0.633492 1.025109 Cell parameter : a (A) = 4.943155 4.743125 Cell parameter : b (A) = 4.846905 4.840622 Cell parameter : c (A) = 5.398147 5.380643 Cell angle : alpha (o) = 88.032699 89.413188 Cell angle : beta (o) = 92.992144 89.902024 Cell angle : gamma (o) = 121.763007 119.428304 Cell volume : (A**3) = 109.810689 106.973563 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.310048 0.310658 Potential energy (eV) = -385.110517 -385.040112 Total energy (eV) = -384.800469 -384.729455 Temperature (K) = 299.829836 300.418956 C/S temperature (K) = 0.330570 0.529495 Pressure (GPa) = -4.032672 0.034666 Cell parameter : a (A) = 4.701821 4.734864 Cell parameter : b (A) = 4.878600 4.848218 Cell parameter : c (A) = 5.314095 5.367334 Cell angle : alpha (o) = 92.599028 90.050356 Cell angle : beta (o) = 85.739658 89.069551 Cell angle : gamma (o) = 118.268899 119.196423 Cell volume : (A**3) = 107.054482 106.989747 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307178 0.310078 Potential energy (eV) = -385.614992 -385.135926 Total energy (eV) = -385.307814 -384.825848 Temperature (K) = 297.054191 299.858162 C/S temperature (K) = 0.781985 0.571577 Pressure (GPa) = -3.292351 -0.520177 Cell parameter : a (A) = 5.065820 4.790023 Cell parameter : b (A) = 4.757044 4.833022 Cell parameter : c (A) = 5.401732 5.373067 Cell angle : alpha (o) = 92.584489 90.472712 Cell angle : beta (o) = 88.991026 89.056464 Cell angle : gamma (o) = 123.582329 119.927407 Cell volume : (A**3) = 108.331303 107.213340 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.306140 0.309515 Potential energy (eV) = -384.868095 -385.097664 Total energy (eV) = -384.561955 -384.788149 Temperature (K) = 296.050216 299.314169 C/S temperature (K) = 0.528990 0.565493 Pressure (GPa) = 4.407176 0.179457 Cell parameter : a (A) = 5.012885 4.821861 Cell parameter : b (A) = 4.763883 4.823145 Cell parameter : c (A) = 5.413734 5.378876 Cell angle : alpha (o) = 89.062819 90.271298 Cell angle : beta (o) = 92.875961 89.602106 Cell angle : gamma (o) = 123.787768 120.478887 Cell volume : (A**3) = 107.302876 107.226130 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311379 0.309748 Potential energy (eV) = -385.281526 -385.120647 Total energy (eV) = -384.970146 -384.810899 Temperature (K) = 301.116983 299.539521 C/S temperature (K) = 0.728916 0.585921 Pressure (GPa) = 6.449220 0.967694 Cell parameter : a (A) = 4.595733 4.793595 Cell parameter : b (A) = 4.902826 4.833105 Cell parameter : c (A) = 5.213113 5.358156 Cell angle : alpha (o) = 90.411991 90.288885 Cell angle : beta (o) = 87.945153 89.394987 Cell angle : gamma (o) = 117.303441 120.081956 Cell volume : (A**3) = 104.302977 106.860736 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312506 0.310055 Potential energy (eV) = -385.568814 -385.170443 Total energy (eV) = -385.256309 -384.860389 Temperature (K) = 302.206021 299.835799 C/S temperature (K) = 0.724383 0.601305 Pressure (GPa) = -1.727100 0.619953 Cell parameter : a (A) = 4.997190 4.816216 Cell parameter : b (A) = 4.843316 4.834240 Cell parameter : c (A) = 5.428443 5.365966 Cell angle : alpha (o) = 89.526459 90.204171 Cell angle : beta (o) = 91.332077 89.610219 Cell angle : gamma (o) = 122.715570 120.374580 Cell volume : (A**3) = 110.510801 107.266299 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312246 0.310274 Potential energy (eV) = -385.079765 -385.161375 Total energy (eV) = -384.767519 -384.851102 Temperature (K) = 301.955410 300.047760 C/S temperature (K) = 0.516802 0.592855 Pressure (GPa) = -5.454262 0.023093 Cell parameter : a (A) = 4.756205 4.810215 Cell parameter : b (A) = 4.928402 4.843656 Cell parameter : c (A) = 5.233060 5.352675 Cell angle : alpha (o) = 92.341612 90.417915 Cell angle : beta (o) = 85.323324 89.181530 Cell angle : gamma (o) = 117.484516 120.085574 Cell volume : (A**3) = 108.457893 107.385458 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.313573 0.310574 Potential energy (eV) = -385.024995 -385.148977 Total energy (eV) = -384.711422 -384.838404 Temperature (K) = 303.238420 300.337820 C/S temperature (K) = 0.416040 0.576781 Pressure (GPa) = -3.777858 -0.323109 Cell parameter : a (A) = 4.958151 4.823664 Cell parameter : b (A) = 4.859131 4.845063 Cell parameter : c (A) = 5.430260 5.359728 Cell angle : alpha (o) = 88.338825 90.228907 Cell angle : beta (o) = 92.138152 89.450314 Cell angle : gamma (o) = 121.064700 120.174585 Cell volume : (A**3) = 111.979617 107.803109 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.308765 0.310423 Potential energy (eV) = -385.419090 -385.171487 Total energy (eV) = -385.110325 -384.861064 Temperature (K) = 298.589057 300.192090 C/S temperature (K) = 0.652341 0.583078 Pressure (GPa) = 2.462823 -0.106244 Cell parameter : a (A) = 4.682106 4.811867 Cell parameter : b (A) = 4.756386 4.837673 Cell parameter : c (A) = 5.307303 5.355359 Cell angle : alpha (o) = 90.164335 90.223526 Cell angle : beta (o) = 88.682409 89.386322 Cell angle : gamma (o) = 115.687810 119.800687 Cell volume : (A**3) = 106.480562 107.692897 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307806 0.310222 Potential energy (eV) = -384.748519 -385.138951 Total energy (eV) = -384.440713 -384.828729 Temperature (K) = 297.661367 299.997419 C/S temperature (K) = 0.440671 0.572123 Pressure (GPa) = 2.188719 0.069705 Cell parameter : a (A) = 5.022408 4.828063 Cell parameter : b (A) = 4.578362 4.817726 Cell parameter : c (A) = 5.710201 5.382655 Cell angle : alpha (o) = 88.959458 90.126290 Cell angle : beta (o) = 92.653956 89.637678 Cell angle : gamma (o) = 126.191053 120.292254 Cell volume : (A**3) = 105.847603 107.550951 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311047 0.310281 Potential energy (eV) = -385.113846 -385.137158 Total energy (eV) = -384.802800 -384.826877 Temperature (K) = 300.795240 300.054406 C/S temperature (K) = 0.238859 0.548319 Pressure (GPa) = -0.387551 0.035279 Cell parameter : a (A) = 4.871997 4.831201 Cell parameter : b (A) = 5.046339 4.834056 Cell parameter : c (A) = 5.118168 5.363763 Cell angle : alpha (o) = 89.977620 90.115671 Cell angle : beta (o) = 88.836229 89.580432 Cell angle : gamma (o) = 120.118353 120.279832 Cell volume : (A**3) = 108.814624 107.641214 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.307310 0.310083 Potential energy (eV) = -385.517770 -385.162532 Total energy (eV) = -385.210460 -384.852449 Temperature (K) = 297.181839 299.862901 C/S temperature (K) = 0.777860 0.563621 Pressure (GPa) = 2.294644 0.186814 Cell parameter : a (A) = 4.623798 4.817374 Cell parameter : b (A) = 4.898466 4.838350 Cell parameter : c (A) = 5.268752 5.357429 Cell angle : alpha (o) = 91.433052 90.203496 Cell angle : beta (o) = 87.239687 89.424382 Cell angle : gamma (o) = 117.332030 120.083312 Cell volume : (A**3) = 105.888686 107.524378 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312090 0.310208 Potential energy (eV) = -385.242662 -385.167540 Total energy (eV) = -384.930572 -384.857332 Temperature (K) = 301.804290 299.984238 C/S temperature (K) = 0.364733 0.551191 Pressure (GPa) = 1.072532 0.237063 Cell parameter : a (A) = 4.993123 4.828358 Cell parameter : b (A) = 4.757306 4.833284 Cell parameter : c (A) = 5.475886 5.364832 Cell angle : alpha (o) = 89.602203 90.165915 Cell angle : beta (o) = 92.135795 89.593845 Cell angle : gamma (o) = 122.942570 120.262016 Cell volume : (A**3) = 109.069910 107.620974 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.311725 0.310297 Potential energy (eV) = -384.955189 -385.155049 Total energy (eV) = -384.643464 -384.844751 Temperature (K) = 301.451180 300.070529 C/S temperature (K) = 0.441246 0.544724 Pressure (GPa) = -2.317958 0.090248 Cell parameter : a (A) = 4.675216 4.819350 Cell parameter : b (A) = 4.906336 4.837582 Cell parameter : c (A) = 5.221385 5.356394 Cell angle : alpha (o) = 91.852620 90.265133 Cell angle : beta (o) = 85.858359 89.374111 Cell angle : gamma (o) = 115.969148 120.009494 Cell volume : (A**3) = 107.394754 107.607667 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.312808 0.310437 Potential energy (eV) = -384.461450 -385.116515 Total energy (eV) = -384.148642 -384.806079 Temperature (K) = 302.498858 300.205436 C/S temperature (K) = 0.454011 0.539684 Pressure (GPa) = -0.307592 0.067512 Cell parameter : a (A) = 4.973596 4.827919 Cell parameter : b (A) = 4.586740 4.823646 Cell parameter : c (A) = 5.757826 5.378696 Cell angle : alpha (o) = 88.334888 90.157897 Cell angle : beta (o) = 93.200795 89.586704 Cell angle : gamma (o) = 124.408127 120.253863 Cell volume : (A**3) = 108.199346 107.640538 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309377 0.310381 Potential energy (eV) = -385.569244 -385.140343 Total energy (eV) = -385.259868 -384.829962 Temperature (K) = 299.180204 300.151477 C/S temperature (K) = 0.836674 0.555315 Pressure (GPa) = 5.067058 0.331905 Cell parameter : a (A) = 4.826349 4.827837 Cell parameter : b (A) = 4.948745 4.830230 Cell parameter : c (A) = 5.059237 5.361883 Cell angle : alpha (o) = 89.303437 90.112926 Cell angle : beta (o) = 88.583470 89.533903 Cell angle : gamma (o) = 118.511699 120.162170 Cell volume : (A**3) = 106.109654 107.559965 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 0.309387 0.310331 Potential energy (eV) = -385.800712 -385.173362 Total energy (eV) = -385.491325 -384.863030 Temperature (K) = 299.189887 300.103397 C/S temperature (K) = 0.764949 0.565797 Pressure (GPa) = 1.500784 0.380609 Cell parameter : a (A) = 4.912892 4.832089 Cell parameter : b (A) = 4.937075 4.835572 Cell parameter : c (A) = 5.306165 5.359097 Cell angle : alpha (o) = 88.734081 90.043984 Cell angle : beta (o) = 90.324223 89.573419 Cell angle : gamma (o) = 121.683317 120.238227 Cell volume : (A**3) = 109.491999 107.656567 Peak dynamic memory used = 0.53 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.3232 Calculation of real space energy and derivatives 0.5839 Calculation of three-body energy and derivatives 0.0067 Calculation of matrix inversion 0.0034 Symmetry generation of equivalent positions 0.0002 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 -------------------------------------------------------------------------------- Total CPU time 1.5696 -------------------------------------------------------------------------------- GULP trajectory file written as example16.trg Job Finished at 16:31.49 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example17.gin | tee ./example17.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:32.01 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Ni4 Number of irreducible atoms/shells = 4 Total number atoms/shells = 4 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.000000 0.000000 0.000000 0.000000 4.000000 0.000000 0.000000 0.000000 4.000000 Cell parameters (Angstroms/Degrees): a = 4.0000 alpha = 90.0000 b = 4.0000 beta = 90.0000 c = 4.0000 gamma = 90.0000 Initial cell volume = 64.000000 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ni c 0.000000 0.000000 0.000000 0.00000 1.000000 2 Ni c 0.000000 * 0.500000 * 0.500000 * 0.00000 1.000000 3 Ni c 0.500000 * 0.000000 * 0.500000 * 0.00000 1.000000 4 Ni c 0.500000 * 0.500000 * 0.000000 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ni Core 28 58.69 0.000000 1.500 0.000 1.810 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Ni c Ni c Many-body 0.00 0.00 0.00 0.00 0.000 12.000 Ni c Ni c Lennard 9 6 0.130E+04 0.00 0.00 0.00 0.000 12.000 -------------------------------------------------------------------------------- Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional Form A B C n -------------------------------------------------------------------------------- Ni c Power Law 729.7 0.000 0.000 6 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Ni c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Square Root -------------------------------------------------------------------------------- Atom A -------------------------------------------------------------------------------- Ni c 1.000000 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example18.gin | tee ./example18.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conv - constant volume calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:32.13 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg32O32 Number of irreducible atoms/shells = 96 Total number atoms/shells = 96 Dimensionality = 3 : Bulk Supercell dimensions : x = 2 y = 2 z = 2 Cartesian lattice vectors (Angstroms) : 8.423972 0.000000 0.000000 0.000000 8.423972 0.000000 0.000000 0.000000 8.423972 Cell parameters (Angstroms/Degrees): a = 8.4240 alpha = 90.0000 b = 8.4240 beta = 90.0000 c = 8.4240 gamma = 90.0000 Initial cell volume = 597.792888 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 * 0.000000 * 0.000000 * 2.00000 1.000000 2 Mg c 0.000000 * 0.000000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.000000 * 0.500000 * 0.000000 * 2.00000 1.000000 4 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 5 Mg c 0.500000 * 0.000000 * 0.000000 * 2.00000 1.000000 6 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 7 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 8 Mg c 0.500000 * 0.500000 * 0.500000 * 2.00000 1.000000 9 Mg c 0.000000 * 0.250000 * 0.250000 * 2.00000 1.000000 10 Mg c 0.000000 * 0.250000 * 0.750000 * 2.00000 1.000000 11 Mg c 0.000000 * 0.750000 * 0.250000 * 2.00000 1.000000 12 Mg c 0.000000 * 0.750000 * 0.750000 * 2.00000 1.000000 13 Mg c 0.500000 * 0.250000 * 0.250000 * 2.00000 1.000000 14 Mg c 0.500000 * 0.250000 * 0.750000 * 2.00000 1.000000 15 Mg c 0.500000 * 0.750000 * 0.250000 * 2.00000 1.000000 16 Mg c 0.500000 * 0.750000 * 0.750000 * 2.00000 1.000000 17 Mg c 0.250000 * 0.000000 * 0.250000 * 2.00000 1.000000 18 Mg c 0.250000 * 0.000000 * 0.750000 * 2.00000 1.000000 19 Mg c 0.250000 * 0.500000 * 0.250000 * 2.00000 1.000000 20 Mg c 0.250000 * 0.500000 * 0.750000 * 2.00000 1.000000 21 Mg c 0.750000 * 0.000000 * 0.250000 * 2.00000 1.000000 22 Mg c 0.750000 * 0.000000 * 0.750000 * 2.00000 1.000000 23 Mg c 0.750000 * 0.500000 * 0.250000 * 2.00000 1.000000 24 Mg c 0.750000 * 0.500000 * 0.750000 * 2.00000 1.000000 25 Mg c 0.250000 * 0.250000 * 0.000000 * 2.00000 1.000000 26 Mg c 0.250000 * 0.250000 * 0.500000 * 2.00000 1.000000 27 Mg c 0.250000 * 0.750000 * 0.000000 * 2.00000 1.000000 28 Mg c 0.250000 * 0.750000 * 0.500000 * 2.00000 1.000000 29 Mg c 0.750000 * 0.250000 * 0.000000 * 2.00000 1.000000 30 Mg c 0.750000 * 0.250000 * 0.500000 * 2.00000 1.000000 31 Mg c 0.750000 * 0.750000 * 0.000000 * 2.00000 1.000000 32 Mg c 0.750000 * 0.750000 * 0.500000 * 2.00000 1.000000 33 O c 0.250000 * 0.250000 * 0.250000 * 0.86900 1.000000 34 O c 0.250000 * 0.250000 * 0.750000 * 0.86900 1.000000 35 O c 0.250000 * 0.750000 * 0.250000 * 0.86900 1.000000 36 O c 0.250000 * 0.750000 * 0.750000 * 0.86900 1.000000 37 O c 0.750000 * 0.250000 * 0.250000 * 0.86900 1.000000 38 O c 0.750000 * 0.250000 * 0.750000 * 0.86900 1.000000 39 O c 0.750000 * 0.750000 * 0.250000 * 0.86900 1.000000 40 O c 0.750000 * 0.750000 * 0.750000 * 0.86900 1.000000 41 O c 0.250000 * 0.000000 * 0.000000 * 0.86900 1.000000 42 O c 0.250000 * 0.000000 * 0.500000 * 0.86900 1.000000 43 O c 0.250000 * 0.500000 * 0.000000 * 0.86900 1.000000 44 O c 0.250000 * 0.500000 * 0.500000 * 0.86900 1.000000 45 O c 0.750000 * 0.000000 * 0.000000 * 0.86900 1.000000 46 O c 0.750000 * 0.000000 * 0.500000 * 0.86900 1.000000 47 O c 0.750000 * 0.500000 * 0.000000 * 0.86900 1.000000 48 O c 0.750000 * 0.500000 * 0.500000 * 0.86900 1.000000 49 O c 0.000000 * 0.250000 * 0.000000 * 0.86900 1.000000 50 O c 0.000000 * 0.250000 * 0.500000 * 0.86900 1.000000 51 O c 0.000000 * 0.750000 * 0.000000 * 0.86900 1.000000 52 O c 0.000000 * 0.750000 * 0.500000 * 0.86900 1.000000 53 O c 0.500000 * 0.250000 * 0.000000 * 0.86900 1.000000 54 O c 0.500000 * 0.250000 * 0.500000 * 0.86900 1.000000 55 O c 0.500000 * 0.750000 * 0.000000 * 0.86900 1.000000 56 O c 0.500000 * 0.750000 * 0.500000 * 0.86900 1.000000 57 O c 0.000000 * 0.000000 * 0.250000 * 0.86900 1.000000 58 O c 0.000000 * 0.000000 * 0.750000 * 0.86900 1.000000 59 O c 0.000000 * 0.500000 * 0.250000 * 0.86900 1.000000 60 O c 0.000000 * 0.500000 * 0.750000 * 0.86900 1.000000 61 O c 0.500000 * 0.000000 * 0.250000 * 0.86900 1.000000 62 O c 0.500000 * 0.000000 * 0.750000 * 0.86900 1.000000 63 O c 0.500000 * 0.500000 * 0.250000 * 0.86900 1.000000 64 O c 0.500000 * 0.500000 * 0.750000 * 0.86900 1.000000 65 O s 0.250000 * 0.250000 * 0.250000 * -2.86900 1.000000 66 O s 0.250000 * 0.250000 * 0.750000 * -2.86900 1.000000 67 O s 0.250000 * 0.750000 * 0.250000 * -2.86900 1.000000 68 O s 0.250000 * 0.750000 * 0.750000 * -2.86900 1.000000 69 O s 0.750000 * 0.250000 * 0.250000 * -2.86900 1.000000 70 O s 0.750000 * 0.250000 * 0.750000 * -2.86900 1.000000 71 O s 0.750000 * 0.750000 * 0.250000 * -2.86900 1.000000 72 O s 0.750000 * 0.750000 * 0.750000 * -2.86900 1.000000 73 O s 0.250000 * 0.000000 * 0.000000 * -2.86900 1.000000 74 O s 0.250000 * 0.000000 * 0.500000 * -2.86900 1.000000 75 O s 0.250000 * 0.500000 * 0.000000 * -2.86900 1.000000 76 O s 0.250000 * 0.500000 * 0.500000 * -2.86900 1.000000 77 O s 0.750000 * 0.000000 * 0.000000 * -2.86900 1.000000 78 O s 0.750000 * 0.000000 * 0.500000 * -2.86900 1.000000 79 O s 0.750000 * 0.500000 * 0.000000 * -2.86900 1.000000 80 O s 0.750000 * 0.500000 * 0.500000 * -2.86900 1.000000 81 O s 0.000000 * 0.250000 * 0.000000 * -2.86900 1.000000 82 O s 0.000000 * 0.250000 * 0.500000 * -2.86900 1.000000 83 O s 0.000000 * 0.750000 * 0.000000 * -2.86900 1.000000 84 O s 0.000000 * 0.750000 * 0.500000 * -2.86900 1.000000 85 O s 0.500000 * 0.250000 * 0.000000 * -2.86900 1.000000 86 O s 0.500000 * 0.250000 * 0.500000 * -2.86900 1.000000 87 O s 0.500000 * 0.750000 * 0.000000 * -2.86900 1.000000 88 O s 0.500000 * 0.750000 * 0.500000 * -2.86900 1.000000 89 O s 0.000000 * 0.000000 * 0.250000 * -2.86900 1.000000 90 O s 0.000000 * 0.000000 * 0.750000 * -2.86900 1.000000 91 O s 0.000000 * 0.500000 * 0.250000 * -2.86900 1.000000 92 O s 0.000000 * 0.500000 * 0.750000 * -2.86900 1.000000 93 O s 0.500000 * 0.000000 * 0.250000 * -2.86900 1.000000 94 O s 0.500000 * 0.000000 * 0.750000 * -2.86900 1.000000 95 O s 0.500000 * 0.500000 * 0.250000 * -2.86900 1.000000 96 O s 0.500000 * 0.500000 * 0.750000 * -2.86900 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.869000 0.730 0.000 1.360 O Shell 8 0.00 -2.869000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.130E+04 0.300 0.00 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 215.06168986 eV Monopole - monopole (real) = -889.34288623 eV Monopole - monopole (recip)= -640.12896754 eV Monopole - monopole (total)= -1529.47185377 eV -------------------------------------------------------------------------------- Total lattice energy = -1314.41016391 eV -------------------------------------------------------------------------------- Total lattice energy = -126820.4882 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using the leapfrog Verlet algorithm. Shell masses are zero thus shell positions will be optimised each time step until the forces on the shells are less than .10000D-07 or for a maximum of 5 iterations. Shell positions to be extrapolated to order = 8 ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Canonical ensemble (NVT) to be used Friction for temperature bath = 0.100000 No. of mobile ions = 64 No. of degrees of freedom = 189 Time step = 0.001000 ps Equilibration time = 0.500000 ps Production time = 0.500000 ps Scaling time = 0.500000 ps Scaling frequency = 0.001000 ps Sampling frequency = 0.005000 ps Write frequency = 0.020000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.389270 2.389270 Potential energy (eV) = -1314.048409 -1314.048409 Total energy (eV) = -1311.659138 -1311.659138 Temperature (K) = 293.399998 293.399998 Pressure (GPa) = 0.556407 0.556407 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 2.390805 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 ** Time : 0.01500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.02000 ps : Properties: Instantaneous Averaged 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 Molecular dynamics production : ** 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 Average number of iterations to optimise shell positions : 4.00 Peak dynamic memory used = 0.74 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 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 -------------------------------------------------------------------------------- Total CPU time 7.9933 -------------------------------------------------------------------------------- Job Finished at 16:32.21 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example19.gin | tee ./example19.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conp - constant pressure calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:32.35 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si12O24 Number of irreducible atoms/shells = 60 Total number atoms/shells = 60 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 6.771494 3.909524 4.855125 -6.771494 3.909524 4.855125 0.000000 -7.819048 4.855125 Cell parameters (Angstroms/Degrees): a = 9.2038 alpha = 94.7377 b = 9.2038 beta = 94.7377 c = 9.2038 gamma = 94.7377 Initial cell volume = 771.187657 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.106332 * 0.333397 * 0.878375 * 4.00000 1.000000 2 Si c 0.878375 * 0.106332 * 0.333397 * 4.00000 1.000000 3 Si c 0.333397 * 0.878375 * 0.106332 * 4.00000 1.000000 4 Si c 0.666603 * 0.893668 * 0.121625 * 4.00000 1.000000 5 Si c 0.893668 * 0.121625 * 0.666603 * 4.00000 1.000000 6 Si c 0.121625 * 0.666603 * 0.893668 * 4.00000 1.000000 7 Si c 0.893668 * 0.666603 * 0.121625 * 4.00000 1.000000 8 Si c 0.121625 * 0.893668 * 0.666603 * 4.00000 1.000000 9 Si c 0.666603 * 0.121625 * 0.893668 * 4.00000 1.000000 10 Si c 0.333397 * 0.106332 * 0.878375 * 4.00000 1.000000 11 Si c 0.106332 * 0.878375 * 0.333397 * 4.00000 1.000000 12 Si c 0.878375 * 0.333397 * 0.106332 * 4.00000 1.000000 13 O c 0.259237 * 0.740763 * 0.000000 * 0.86902 1.000000 14 O c 0.000000 * 0.259237 * 0.740763 * 0.86902 1.000000 15 O c 0.740763 * 0.000000 * 0.259237 * 0.86902 1.000000 16 O c 0.740763 * 0.259237 * 0.000000 * 0.86902 1.000000 17 O c 0.000000 * 0.740763 * 0.259237 * 0.86902 1.000000 18 O c 0.259237 * 0.000000 * 0.740763 * 0.86902 1.000000 19 O c 0.150065 * 0.849935 * 0.500000 * 0.86902 1.000000 20 O c 0.500000 * 0.150065 * 0.849935 * 0.86902 1.000000 21 O c 0.849935 * 0.500000 * 0.150065 * 0.86902 1.000000 22 O c 0.849935 * 0.150065 * 0.500000 * 0.86902 1.000000 23 O c 0.500000 * 0.849935 * 0.150065 * 0.86902 1.000000 24 O c 0.150065 * 0.500000 * 0.849935 * 0.86902 1.000000 25 O c 0.253778 * 0.253778 * 0.897094 * 0.86902 1.000000 26 O c 0.897094 * 0.253778 * 0.253778 * 0.86902 1.000000 27 O c 0.253778 * 0.897094 * 0.253778 * 0.86902 1.000000 28 O c 0.746222 * 0.746222 * 0.102906 * 0.86902 1.000000 29 O c 0.746222 * 0.102906 * 0.746222 * 0.86902 1.000000 30 O c 0.102906 * 0.746222 * 0.746222 * 0.86902 1.000000 31 O c 0.026519 * 0.026519 * 0.323465 * 0.86902 1.000000 32 O c 0.323465 * 0.026519 * 0.026519 * 0.86902 1.000000 33 O c 0.026519 * 0.323465 * 0.026519 * 0.86902 1.000000 34 O c 0.973481 * 0.973481 * 0.676535 * 0.86902 1.000000 35 O c 0.973481 * 0.676535 * 0.973481 * 0.86902 1.000000 36 O c 0.676535 * 0.973481 * 0.973481 * 0.86902 1.000000 37 O s 0.259237 * 0.740763 * 0.000000 * -2.86902 1.000000 38 O s 0.000000 * 0.259237 * 0.740763 * -2.86902 1.000000 39 O s 0.740763 * 0.000000 * 0.259237 * -2.86902 1.000000 40 O s 0.740763 * 0.259237 * 0.000000 * -2.86902 1.000000 41 O s 0.000000 * 0.740763 * 0.259237 * -2.86902 1.000000 42 O s 0.259237 * 0.000000 * 0.740763 * -2.86902 1.000000 43 O s 0.150065 * 0.849935 * 0.500000 * -2.86902 1.000000 44 O s 0.500000 * 0.150065 * 0.849935 * -2.86902 1.000000 45 O s 0.849935 * 0.500000 * 0.150065 * -2.86902 1.000000 46 O s 0.849935 * 0.150065 * 0.500000 * -2.86902 1.000000 47 O s 0.500000 * 0.849935 * 0.150065 * -2.86902 1.000000 48 O s 0.150065 * 0.500000 * 0.849935 * -2.86902 1.000000 49 O s 0.253778 * 0.253778 * 0.897094 * -2.86902 1.000000 50 O s 0.897094 * 0.253778 * 0.253778 * -2.86902 1.000000 51 O s 0.253778 * 0.897094 * 0.253778 * -2.86902 1.000000 52 O s 0.746222 * 0.746222 * 0.102906 * -2.86902 1.000000 53 O s 0.746222 * 0.102906 * 0.746222 * -2.86902 1.000000 54 O s 0.102906 * 0.746222 * 0.746222 * -2.86902 1.000000 55 O s 0.026519 * 0.026519 * 0.323465 * -2.86902 1.000000 56 O s 0.323465 * 0.026519 * 0.026519 * -2.86902 1.000000 57 O s 0.026519 * 0.323465 * 0.026519 * -2.86902 1.000000 58 O s 0.973481 * 0.973481 * 0.676535 * -2.86902 1.000000 59 O s 0.973481 * 0.676535 * 0.973481 * -2.86902 1.000000 60 O s 0.676535 * 0.973481 * 0.973481 * -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 14.40 0.869020 0.730 0.000 1.360 O Shell 8 1.60 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 12.000000 Angstroms Taper potentials to zero over 1.0000 Angstroms using polynomial General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.90 1.90 3.60 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 378.85222191 eV Three-body potentials = 0.05863266 eV Monopole - monopole (real) = -1269.81289803 eV Monopole - monopole (recip)= -633.48791574 eV Monopole - monopole (total)= -1903.30081377 eV -------------------------------------------------------------------------------- Total lattice energy = -1524.38995920 eV -------------------------------------------------------------------------------- Total lattice energy = -147080.3286 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using the leapfrog Verlet algorithm. Core-shell wave numbers: O : 3761.37 cm**(-1) Above wave numbers must be larger than the vibrational modes for this system. ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Isothermal/baric ensemble (NPT) to be used Friction for temperature bath = 0.005000 Friction for pressure bath = 0.005000 No. of mobile ions = 36 No. of degrees of freedom = 105 Time step = 0.000100 ps Equilibration time = 1.000000 ps Production time = 1.000000 ps Scaling time = 1.000000 ps Scaling frequency = 0.000100 ps Sampling frequency = 0.005000 ps Write frequency = 0.002000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362926 1.362926 Potential energy (eV) = -1536.147517 -1536.147517 Total energy (eV) = -1534.784591 -1534.784591 Temperature (K) = 301.258648 301.258648 C/S temperature (K) = 1.194674 1.194674 Pressure (GPa) = -0.529820 -0.529820 Cell parameter : a (A) = 9.202640 9.202640 Cell parameter : b (A) = 9.202555 9.202555 Cell parameter : c (A) = 9.202875 9.202875 Cell angle : alpha (o) = 94.740138 94.740138 Cell angle : beta (o) = 94.741138 94.741138 Cell angle : gamma (o) = 94.737793 94.737793 Cell volume : (A**3) = 770.903784 770.903784 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358024 1.360475 Potential energy (eV) = -1539.625478 -1537.886498 Total energy (eV) = -1538.267454 -1536.526023 Temperature (K) = 300.175204 300.716926 C/S temperature (K) = 0.024510 0.609592 Pressure (GPa) = 1.411493 0.440865 Cell parameter : a (A) = 9.202978 9.202809 Cell parameter : b (A) = 9.202727 9.202641 Cell parameter : c (A) = 9.203575 9.203225 Cell angle : alpha (o) = 94.746258 94.743198 Cell angle : beta (o) = 94.748796 94.744967 Cell angle : gamma (o) = 94.740129 94.738961 Cell volume : (A**3) = 770.985339 770.944561 ** Time : 0.01500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355450 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 Cell parameter : a (A) = 9.204670 9.203429 Cell parameter : b (A) = 9.204313 9.203198 Cell parameter : c (A) = 9.205424 9.203958 Cell angle : alpha (o) = 94.754530 94.746975 Cell angle : beta (o) = 94.757496 94.749143 Cell angle : gamma (o) = 94.747085 94.741669 Cell volume : (A**3) = 771.385519 771.091547 ** Time : 0.02000 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.207376 9.204416 Cell parameter : b (A) = 9.207041 9.204159 Cell parameter : c (A) = 9.208043 9.204979 Cell angle : alpha (o) = 94.760830 94.750439 Cell angle : beta (o) = 94.762913 94.752586 Cell angle : gamma (o) = 94.754765 94.744943 Cell volume : (A**3) = 772.036669 771.327828 ** Time : 0.02500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.210570 9.205647 Cell parameter : b (A) = 9.210311 9.205389 Cell parameter : c (A) = 9.211067 9.206197 Cell angle : alpha (o) = 94.760435 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 ** Time : 0.03000 ps : Properties: Instantaneous Averaged 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 Cell parameter : b (A) = 9.213679 9.206771 Cell parameter : c (A) = 9.214364 9.207558 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 ** Time : 0.03500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.04000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.04500 ps : Properties: Instantaneous Averaged 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 Cell parameter : b (A) = 9.221634 9.210944 Cell parameter : c (A) = 9.223183 9.211913 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 ** Time : 0.05000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.05500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.225242 9.213697 Cell parameter : b (A) = 9.224624 9.213323 Cell parameter : c (A) = 9.225884 9.214361 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 ** Time : 0.06000 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.225431 9.214675 Cell parameter : b (A) = 9.224867 9.214285 Cell parameter : c (A) = 9.226086 9.215338 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 ** Time : 0.06500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.224766 9.215451 Cell parameter : b (A) = 9.224198 9.215048 Cell parameter : c (A) = 9.225594 9.216127 Cell angle : alpha (o) = 94.761218 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 ** Time : 0.07000 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.223705 9.216041 Cell parameter : b (A) = 9.223098 9.215623 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 ** Time : 0.07500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.222842 9.216494 Cell parameter : b (A) = 9.222241 9.216064 Cell parameter : c (A) = 9.223905 9.217216 Cell angle : alpha (o) = 94.750371 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 ** Time : 0.08000 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.222684 9.216881 Cell parameter : b (A) = 9.222120 9.216443 Cell parameter : c (A) = 9.223769 9.217626 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 ** Time : 0.08500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.223347 9.217261 Cell parameter : b (A) = 9.222748 9.216813 Cell parameter : c (A) = 9.224390 9.218024 Cell angle : alpha (o) = 94.728974 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 ** Time : 0.09000 ps : Properties: Instantaneous Averaged 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 Cell parameter : b (A) = 9.223927 9.217209 Cell parameter : c (A) = 9.225595 9.218444 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 ** Time : 0.09500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.10000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.10500 ps : Properties: Instantaneous Averaged 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 Cell parameter : c (A) = 9.227379 9.219708 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 ** Time : 0.11000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.11500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.12000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.12500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.13000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.13500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.14000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.14500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.15000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.15500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.16000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.16500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.17000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.17500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.18000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.18500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.19000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.19500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.20000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.20500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.21000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.21500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.22000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.22500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.23000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.23500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.24000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.24500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.25000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.25500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.26000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.26500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.27000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.27500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.28000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.28500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.29000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.29500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.30000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.30500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.31000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.31500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.32000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.32500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.33000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.33500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.34000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.34500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.35000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.35500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.36000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.36500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.37000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.37500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.38000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.38500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.39000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.39500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.40000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.40500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.41000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.41500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.42000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.42500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.43000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.43500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.44000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.44500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.45000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.45500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.46000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.46500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.47000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.47500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.48000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.48500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.49000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.49500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.50000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.50500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.51000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.51500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.52000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.52500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.53000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.53500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.54000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.54500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.55000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.55500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.56000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.56500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.57000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.57500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.58000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.58500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.59000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.59500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.60000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.60500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.61000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.61500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.62000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.62500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.63000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.63500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.64000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.64500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.65000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.65500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.66000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.66500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.67000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.67500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.68000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.68500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.69000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.69500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.70000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.70500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.71000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.71500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.72000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.72500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.73000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.73500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.74000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.74500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.75000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.75500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.76000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.76500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.77000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.77500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.78000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.78500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.79000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.79500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.80000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.80500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.81000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.81500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.82000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.82500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.83000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.83500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.84000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.84500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.85000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.85500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.86000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.86500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.87000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.87500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.88000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.88500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.89000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.89500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.90000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.90500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.91000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.91500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.92000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.92500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.93000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.93500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.94000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.94500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.95000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.95500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.96000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.96500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.97000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.97500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.98000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.98500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.99000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.99500 ps : Properties: Instantaneous Averaged 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 ** Time : 1.00000 ps : Properties: Instantaneous Averaged 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 Molecular dynamics production : ** Time : 0.00500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.01000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.01500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.02000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.02500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.03000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.03500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.04000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.04500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.05000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.05500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.06000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.06500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.07000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.07500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.08000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.08500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.09000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.09500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.10000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.10500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.11000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.11500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.12000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.12500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.13000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.13500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.14000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.14500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.15000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.15500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.16000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.16500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.17000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.17500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.18000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.18500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.19000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.19500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.20000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.20500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.21000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.21500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.22000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.22500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.23000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.23500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.24000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.24500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.25000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.25500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.26000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.26500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.27000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.27500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.28000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.28500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.29000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.29500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.30000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.30500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.31000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.31500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.32000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.32500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.33000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.33500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.34000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.34500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.35000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.35500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.36000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.36500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.37000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.37500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.38000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.38500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.39000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.39500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.40000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.40500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.41000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.41500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.42000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.42500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.43000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.43500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.44000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.44500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.45000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.45500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.46000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.46500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.47000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.47500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.48000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.48500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.49000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.49500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.50000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.50500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.51000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.51500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.52000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.52500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.53000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.53500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.54000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.54500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.55000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.55500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.56000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.56500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.57000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.57500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.58000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.58500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.59000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.59500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.60000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.60500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.61000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.61500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.62000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.62500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.63000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.63500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.64000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.64500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.65000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.65500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.66000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.66500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.67000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.67500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.68000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.68500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.69000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.69500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.70000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.70500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.71000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.71500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.72000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.72500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.73000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.73500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.74000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.74500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.75000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.75500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.76000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.76500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.77000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.77500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.78000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.78500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.79000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.79500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.80000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.80500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.81000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.81500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.82000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.82500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.83000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.83500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.84000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.84500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.85000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.85500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.86000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.86500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.87000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.87500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.88000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.88500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.89000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.89500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.90000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.90500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.91000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.91500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.92000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.92500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.93000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.93500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.94000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.94500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.95000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.95500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.96000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.96500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.97000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.97500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.98000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.98500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.99000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.99500 ps : Properties: Instantaneous Averaged 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 ** Time : 1.00000 ps : Properties: Instantaneous Averaged 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 Peak dynamic memory used = 0.71 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total CPU time 42.0007 -------------------------------------------------------------------------------- Dump file written as example19.grs Job Finished at 16:33.17 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example1.gin | tee ./example1.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * alumina test file * ******************************************************************************** Job Started at 16:33.32 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 0.043000 1.350 0.000 2.050 Al Shell 13 0.00 2.957000 1.350 0.000 2.050 O Core 8 16.00 0.513000 0.730 0.000 1.360 O Shell 8 0.00 -2.513000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s Al s Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O s O s Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 Al c Al s Spring (c-s) 404. 0.00 0.00 0.00 0.000 0.800 O c O s Spring (c-s) 20.5 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example20.gin | tee ./example20.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conp - constant pressure calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:33.43 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si12O24 Number of irreducible atoms/shells = 60 Total number atoms/shells = 60 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 6.771494 3.909524 4.855125 -6.771494 3.909524 4.855125 0.000000 -7.819048 4.855125 Cell parameters (Angstroms/Degrees): a = 9.2038 alpha = 94.7377 b = 9.2038 beta = 94.7377 c = 9.2038 gamma = 94.7377 Initial cell volume = 771.187657 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.106332 * 0.333397 * 0.878375 * 4.00000 1.000000 2 Si c 0.878375 * 0.106332 * 0.333397 * 4.00000 1.000000 3 Si c 0.333397 * 0.878375 * 0.106332 * 4.00000 1.000000 4 Si c 0.666603 * 0.893668 * 0.121625 * 4.00000 1.000000 5 Si c 0.893668 * 0.121625 * 0.666603 * 4.00000 1.000000 6 Si c 0.121625 * 0.666603 * 0.893668 * 4.00000 1.000000 7 Si c 0.893668 * 0.666603 * 0.121625 * 4.00000 1.000000 8 Si c 0.121625 * 0.893668 * 0.666603 * 4.00000 1.000000 9 Si c 0.666603 * 0.121625 * 0.893668 * 4.00000 1.000000 10 Si c 0.333397 * 0.106332 * 0.878375 * 4.00000 1.000000 11 Si c 0.106332 * 0.878375 * 0.333397 * 4.00000 1.000000 12 Si c 0.878375 * 0.333397 * 0.106332 * 4.00000 1.000000 13 O c 0.259237 * 0.740763 * 0.000000 * 0.86902 1.000000 14 O c 0.000000 * 0.259237 * 0.740763 * 0.86902 1.000000 15 O c 0.740763 * 0.000000 * 0.259237 * 0.86902 1.000000 16 O c 0.740763 * 0.259237 * 0.000000 * 0.86902 1.000000 17 O c 0.000000 * 0.740763 * 0.259237 * 0.86902 1.000000 18 O c 0.259237 * 0.000000 * 0.740763 * 0.86902 1.000000 19 O c 0.150065 * 0.849935 * 0.500000 * 0.86902 1.000000 20 O c 0.500000 * 0.150065 * 0.849935 * 0.86902 1.000000 21 O c 0.849935 * 0.500000 * 0.150065 * 0.86902 1.000000 22 O c 0.849935 * 0.150065 * 0.500000 * 0.86902 1.000000 23 O c 0.500000 * 0.849935 * 0.150065 * 0.86902 1.000000 24 O c 0.150065 * 0.500000 * 0.849935 * 0.86902 1.000000 25 O c 0.253778 * 0.253778 * 0.897094 * 0.86902 1.000000 26 O c 0.897094 * 0.253778 * 0.253778 * 0.86902 1.000000 27 O c 0.253778 * 0.897094 * 0.253778 * 0.86902 1.000000 28 O c 0.746222 * 0.746222 * 0.102906 * 0.86902 1.000000 29 O c 0.746222 * 0.102906 * 0.746222 * 0.86902 1.000000 30 O c 0.102906 * 0.746222 * 0.746222 * 0.86902 1.000000 31 O c 0.026519 * 0.026519 * 0.323465 * 0.86902 1.000000 32 O c 0.323465 * 0.026519 * 0.026519 * 0.86902 1.000000 33 O c 0.026519 * 0.323465 * 0.026519 * 0.86902 1.000000 34 O c 0.973481 * 0.973481 * 0.676535 * 0.86902 1.000000 35 O c 0.973481 * 0.676535 * 0.973481 * 0.86902 1.000000 36 O c 0.676535 * 0.973481 * 0.973481 * 0.86902 1.000000 37 O s 0.259237 * 0.740763 * 0.000000 * -2.86902 1.000000 38 O s 0.000000 * 0.259237 * 0.740763 * -2.86902 1.000000 39 O s 0.740763 * 0.000000 * 0.259237 * -2.86902 1.000000 40 O s 0.740763 * 0.259237 * 0.000000 * -2.86902 1.000000 41 O s 0.000000 * 0.740763 * 0.259237 * -2.86902 1.000000 42 O s 0.259237 * 0.000000 * 0.740763 * -2.86902 1.000000 43 O s 0.150065 * 0.849935 * 0.500000 * -2.86902 1.000000 44 O s 0.500000 * 0.150065 * 0.849935 * -2.86902 1.000000 45 O s 0.849935 * 0.500000 * 0.150065 * -2.86902 1.000000 46 O s 0.849935 * 0.150065 * 0.500000 * -2.86902 1.000000 47 O s 0.500000 * 0.849935 * 0.150065 * -2.86902 1.000000 48 O s 0.150065 * 0.500000 * 0.849935 * -2.86902 1.000000 49 O s 0.253778 * 0.253778 * 0.897094 * -2.86902 1.000000 50 O s 0.897094 * 0.253778 * 0.253778 * -2.86902 1.000000 51 O s 0.253778 * 0.897094 * 0.253778 * -2.86902 1.000000 52 O s 0.746222 * 0.746222 * 0.102906 * -2.86902 1.000000 53 O s 0.746222 * 0.102906 * 0.746222 * -2.86902 1.000000 54 O s 0.102906 * 0.746222 * 0.746222 * -2.86902 1.000000 55 O s 0.026519 * 0.026519 * 0.323465 * -2.86902 1.000000 56 O s 0.323465 * 0.026519 * 0.026519 * -2.86902 1.000000 57 O s 0.026519 * 0.323465 * 0.026519 * -2.86902 1.000000 58 O s 0.973481 * 0.973481 * 0.676535 * -2.86902 1.000000 59 O s 0.973481 * 0.676535 * 0.973481 * -2.86902 1.000000 60 O s 0.676535 * 0.973481 * 0.973481 * -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 12.000000 Angstroms Taper potentials to zero over 1.0000 Angstroms using polynomial General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.90 1.90 3.60 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 378.85222191 eV Three-body potentials = 0.05863266 eV Monopole - monopole (real) = -1269.81289803 eV Monopole - monopole (recip)= -633.48791574 eV Monopole - monopole (total)= -1903.30081377 eV -------------------------------------------------------------------------------- Total lattice energy = -1524.38995920 eV -------------------------------------------------------------------------------- Total lattice energy = -147080.3286 kJ/(mole unit cells) -------------------------------------------------------------------------------- Equations of motion will be integrated using the leapfrog Verlet algorithm. Shell masses are zero thus shell positions will be optimised each time step until the forces on the shells are less than .10000D-07 or for a maximum of 100 iterations. Shell positions to be extrapolated to order = 8 ******************************************************************************** * Molecular Dynamics * ******************************************************************************** Isothermal/baric ensemble (NPT) to be used Friction for temperature bath = 0.005000 Friction for pressure bath = 0.005000 No. of mobile ions = 36 No. of degrees of freedom = 105 Time step = 0.000500 ps Equilibration time = 1.000000 ps Production time = 1.000000 ps Scaling time = 1.000000 ps Scaling frequency = 0.000500 ps Sampling frequency = 0.005000 ps Write frequency = 0.010000 ps TD-Force start time = 0.000000 ps TD-Field start time = 0.000000 ps Molecular dynamics equilibration : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.321713 1.321713 Potential energy (eV) = -1542.070981 -1542.070981 Total energy (eV) = -1540.749268 -1540.749268 Temperature (K) = 292.149087 292.149087 Pressure (GPa) = -0.200457 -0.200457 Cell parameter : a (A) = 9.203738 9.203738 Cell parameter : b (A) = 9.203638 9.203638 Cell parameter : c (A) = 9.204025 9.204025 Cell angle : alpha (o) = 94.738689 94.738689 Cell angle : beta (o) = 94.739939 94.739939 Cell angle : gamma (o) = 94.736019 94.736019 Cell volume : (A**3) = 771.188273 771.188273 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.334263 1.327988 Potential energy (eV) = -1541.404907 -1541.737944 Total energy (eV) = -1540.070644 -1540.409956 Temperature (K) = 294.923011 293.536049 Pressure (GPa) = -0.719712 -0.460094 Cell parameter : a (A) = 9.203278 9.203508 Cell parameter : b (A) = 9.202870 9.203254 Cell parameter : c (A) = 9.204458 9.204241 Cell angle : alpha (o) = 94.742216 94.740453 Cell angle : beta (o) = 94.747463 94.743701 Cell angle : gamma (o) = 94.731015 94.733517 Cell volume : (A**3) = 771.114178 771.151226 ** Time : 0.01500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362707 1.339561 Potential energy (eV) = -1541.338902 -1541.604930 Total energy (eV) = -1539.976195 -1540.265369 Temperature (K) = 301.210299 296.094132 Pressure (GPa) = -1.441998 -0.787470 Cell parameter : a (A) = 9.202384 9.203133 Cell parameter : b (A) = 9.201623 9.202710 Cell parameter : c (A) = 9.204509 9.204331 Cell angle : alpha (o) = 94.747122 94.742676 Cell angle : beta (o) = 94.756531 94.747978 Cell angle : gamma (o) = 94.726850 94.731295 Cell volume : (A**3) = 770.927052 771.076501 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344780 1.340866 Potential energy (eV) = -1541.325983 -1541.535193 Total energy (eV) = -1539.981203 -1540.194327 Temperature (K) = 297.247787 296.382546 Pressure (GPa) = -1.901476 -1.066203 Cell parameter : a (A) = 9.201200 9.202650 Cell parameter : b (A) = 9.200205 9.202084 Cell parameter : c (A) = 9.203667 9.204165 Cell angle : alpha (o) = 94.751748 94.744944 Cell angle : beta (o) = 94.762281 94.751553 Cell angle : gamma (o) = 94.728087 94.730493 Cell volume : (A**3) = 770.624330 770.963458 ** Time : 0.02500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.337031 1.340099 Potential energy (eV) = -1540.972534 -1541.422661 Total energy (eV) = -1539.635503 -1540.082562 Temperature (K) = 295.534918 296.213021 Pressure (GPa) = -1.869384 -1.227221 Cell parameter : a (A) = 9.200005 9.202121 Cell parameter : b (A) = 9.199025 9.201472 Cell parameter : c (A) = 9.202100 9.203752 Cell angle : alpha (o) = 94.755379 94.747031 Cell angle : beta (o) = 94.763202 94.753883 Cell angle : gamma (o) = 94.735398 94.731474 Cell volume : (A**3) = 770.279658 770.826698 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353474 1.342328 Potential energy (eV) = -1540.753481 -1541.311131 Total energy (eV) = -1539.400007 -1539.968803 Temperature (K) = 299.169447 296.705758 Pressure (GPa) = -1.514333 -1.275483 Cell parameter : a (A) = 9.199003 9.201601 Cell parameter : b (A) = 9.198268 9.200938 Cell parameter : c (A) = 9.200325 9.203181 Cell angle : alpha (o) = 94.757847 94.748834 Cell angle : beta (o) = 94.761360 94.755129 Cell angle : gamma (o) = 94.745537 94.733818 Cell volume : (A**3) = 769.970709 770.684033 ** Time : 0.03500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365003 1.345567 Potential energy (eV) = -1540.845055 -1541.244549 Total energy (eV) = -1539.480052 -1539.898982 Temperature (K) = 301.717739 297.421756 Pressure (GPa) = -1.006396 -1.237372 Cell parameter : a (A) = 9.198278 9.201126 Cell parameter : b (A) = 9.197763 9.200485 Cell parameter : c (A) = 9.198907 9.202570 Cell angle : alpha (o) = 94.759346 94.750335 Cell angle : beta (o) = 94.760336 94.755873 Cell angle : gamma (o) = 94.753521 94.736632 Cell volume : (A**3) = 769.738644 770.548978 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361738 1.347589 Potential energy (eV) = -1541.013442 -1541.215661 Total energy (eV) = -1539.651704 -1539.868072 Temperature (K) = 300.996155 297.868556 Pressure (GPa) = -0.351274 -1.126792 Cell parameter : a (A) = 9.197887 9.200722 Cell parameter : b (A) = 9.197329 9.200090 Cell parameter : c (A) = 9.198283 9.202034 Cell angle : alpha (o) = 94.760818 94.751646 Cell angle : beta (o) = 94.762194 94.756663 Cell angle : gamma (o) = 94.756679 94.739138 Cell volume : (A**3) = 769.609489 770.431542 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348343 1.347672 Potential energy (eV) = -1540.994683 -1541.191107 Total energy (eV) = -1539.646340 -1539.843435 Temperature (K) = 298.035342 297.887087 Pressure (GPa) = 0.340743 -0.963740 Cell parameter : a (A) = 9.197892 9.200407 Cell parameter : b (A) = 9.197020 9.199749 Cell parameter : c (A) = 9.198595 9.201652 Cell angle : alpha (o) = 94.762950 94.752902 Cell angle : beta (o) = 94.766356 94.757740 Cell angle : gamma (o) = 94.755691 94.740977 Cell volume : (A**3) = 769.603549 770.339543 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.339027 1.346808 Potential energy (eV) = -1540.721280 -1541.144125 Total energy (eV) = -1539.382253 -1539.797317 Temperature (K) = 295.976137 297.695992 Pressure (GPa) = 0.818173 -0.785431 Cell parameter : a (A) = 9.198266 9.200193 Cell parameter : b (A) = 9.196936 9.199468 Cell parameter : c (A) = 9.199617 9.201449 Cell angle : alpha (o) = 94.765597 94.754171 Cell angle : beta (o) = 94.770962 94.759063 Cell angle : gamma (o) = 94.752921 94.742172 Cell volume : (A**3) = 769.707849 770.276373 ** Time : 0.05500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353308 1.347399 Potential energy (eV) = -1540.486097 -1541.084304 Total energy (eV) = -1539.132789 -1539.736905 Temperature (K) = 299.132854 297.826616 Pressure (GPa) = 0.904776 -0.631628 Cell parameter : a (A) = 9.198859 9.200072 Cell parameter : b (A) = 9.196994 9.199243 Cell parameter : c (A) = 9.200931 9.201402 Cell angle : alpha (o) = 94.768469 94.755471 Cell angle : beta (o) = 94.774414 94.760458 Cell angle : gamma (o) = 94.750781 94.742954 Cell volume : (A**3) = 769.867114 770.239168 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368853 1.349187 Potential energy (eV) = -1540.645938 -1541.047774 Total energy (eV) = -1539.277085 -1539.698587 Temperature (K) = 302.568855 298.221803 Pressure (GPa) = 0.680966 -0.522135 Cell parameter : a (A) = 9.199465 9.200021 Cell parameter : b (A) = 9.196986 9.199055 Cell parameter : c (A) = 9.202144 9.201463 Cell angle : alpha (o) = 94.771309 94.756791 Cell angle : beta (o) = 94.776236 94.761773 Cell angle : gamma (o) = 94.750011 94.743542 Cell volume : (A**3) = 770.013799 770.220387 ** Time : 0.06500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348222 1.349112 Potential energy (eV) = -1540.731410 -1541.023438 Total energy (eV) = -1539.383188 -1539.674325 Temperature (K) = 298.008682 298.205409 Pressure (GPa) = 0.339761 -0.455775 Cell parameter : a (A) = 9.199937 9.200015 Cell parameter : b (A) = 9.196808 9.198882 Cell parameter : c (A) = 9.203039 9.201585 Cell angle : alpha (o) = 94.773911 94.758108 Cell angle : beta (o) = 94.777249 94.762963 Cell angle : gamma (o) = 94.749531 94.744003 Cell volume : (A**3) = 770.109446 770.211853 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340688 1.348511 Potential energy (eV) = -1540.416969 -1540.980119 Total energy (eV) = -1539.076281 -1539.631608 Temperature (K) = 296.343335 298.072403 Pressure (GPa) = -0.152854 -0.434125 Cell parameter : a (A) = 9.200146 9.200024 Cell parameter : b (A) = 9.196444 9.198708 Cell parameter : c (A) = 9.203531 9.201724 Cell angle : alpha (o) = 94.776179 94.759399 Cell angle : beta (o) = 94.778585 94.764079 Cell angle : gamma (o) = 94.748904 94.744353 Cell volume : (A**3) = 770.133982 770.206291 ** Time : 0.07500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.370289 1.349963 Potential energy (eV) = -1540.419848 -1540.942767 Total energy (eV) = -1539.049558 -1539.592805 Temperature (K) = 302.886315 298.393331 Pressure (GPa) = -0.854324 -0.462181 Cell parameter : a (A) = 9.199896 9.200016 Cell parameter : b (A) = 9.195799 9.198514 Cell parameter : c (A) = 9.203506 9.201843 Cell angle : alpha (o) = 94.777998 94.760639 Cell angle : beta (o) = 94.780539 94.765177 Cell angle : gamma (o) = 94.749414 94.744691 Cell volume : (A**3) = 770.051657 770.195982 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361325 1.350673 Potential energy (eV) = -1540.690738 -1540.927016 Total energy (eV) = -1539.329414 -1539.576343 Temperature (K) = 300.904739 298.550294 Pressure (GPa) = -1.437705 -0.523267 Cell parameter : a (A) = 9.199115 9.199959 Cell parameter : b (A) = 9.194784 9.198281 Cell parameter : c (A) = 9.202943 9.201911 Cell angle : alpha (o) = 94.779186 94.761798 Cell angle : beta (o) = 94.782048 94.766231 Cell angle : gamma (o) = 94.752143 94.745156 Cell volume : (A**3) = 769.847455 770.174199 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347899 1.350510 Potential energy (eV) = -1540.606422 -1540.908157 Total energy (eV) = -1539.258523 -1539.557647 Temperature (K) = 297.937128 298.514225 Pressure (GPa) = -1.736700 -0.594827 Cell parameter : a (A) = 9.198008 9.199844 Cell parameter : b (A) = 9.193447 9.197996 Cell parameter : c (A) = 9.202058 9.201920 Cell angle : alpha (o) = 94.779728 94.762853 Cell angle : beta (o) = 94.782299 94.767176 Cell angle : gamma (o) = 94.756064 94.745798 Cell volume : (A**3) = 769.563071 770.138250 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368206 1.351493 Potential energy (eV) = -1540.635653 -1540.893018 Total energy (eV) = -1539.267447 -1539.541525 Temperature (K) = 302.425808 298.731535 Pressure (GPa) = -1.885548 -0.666770 Cell parameter : a (A) = 9.196787 9.199675 Cell parameter : b (A) = 9.191779 9.197651 Cell parameter : c (A) = 9.201121 9.201876 Cell angle : alpha (o) = 94.780246 94.763819 Cell angle : beta (o) = 94.782289 94.768016 Cell angle : gamma (o) = 94.758790 94.746520 Cell volume : (A**3) = 769.239072 770.088296 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368558 1.352391 Potential energy (eV) = -1540.953026 -1540.896176 Total energy (eV) = -1539.584468 -1539.543785 Temperature (K) = 302.503537 298.930062 Pressure (GPa) = -1.827401 -0.728133 Cell parameter : a (A) = 9.195578 9.199459 Cell parameter : b (A) = 9.189784 9.197237 Cell parameter : c (A) = 9.200345 9.201795 Cell angle : alpha (o) = 94.781656 94.764758 Cell angle : beta (o) = 94.784092 94.768862 Cell angle : gamma (o) = 94.758349 94.747142 Cell volume : (A**3) = 768.902690 770.025896 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352349 1.352389 Potential energy (eV) = -1541.027617 -1540.902748 Total energy (eV) = -1539.675268 -1539.550360 Temperature (K) = 298.920751 298.929596 Pressure (GPa) = -1.458129 -0.764903 Cell parameter : a (A) = 9.194548 9.199213 Cell parameter : b (A) = 9.187775 9.196764 Cell parameter : c (A) = 9.199845 9.201697 Cell angle : alpha (o) = 94.783961 94.765718 Cell angle : beta (o) = 94.788384 94.769838 Cell angle : gamma (o) = 94.755209 94.747546 Cell volume : (A**3) = 768.602437 769.954723 ** Time : 0.10500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355570 1.352540 Potential energy (eV) = -1540.948875 -1540.904945 Total energy (eV) = -1539.593305 -1539.552405 Temperature (K) = 299.632708 298.963078 Pressure (GPa) = -0.949841 -0.773917 Cell parameter : a (A) = 9.193849 9.198958 Cell parameter : b (A) = 9.186221 9.196262 Cell parameter : c (A) = 9.199530 9.201594 Cell angle : alpha (o) = 94.786114 94.766689 Cell angle : beta (o) = 94.793430 94.770961 Cell angle : gamma (o) = 94.751675 94.747742 Cell volume : (A**3) = 768.383276 769.879892 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363603 1.353043 Potential energy (eV) = -1541.042121 -1540.911180 Total energy (eV) = -1539.678518 -1539.558137 Temperature (K) = 301.408344 299.074226 Pressure (GPa) = -0.496795 -0.761447 Cell parameter : a (A) = 9.193461 9.198708 Cell parameter : b (A) = 9.185431 9.195769 Cell parameter : c (A) = 9.199164 9.201484 Cell angle : alpha (o) = 94.786991 94.767612 Cell angle : beta (o) = 94.796198 94.772109 Cell angle : gamma (o) = 94.750272 94.747857 Cell volume : (A**3) = 768.251280 769.805864 ** Time : 0.11500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358284 1.353271 Potential energy (eV) = -1541.141787 -1540.921206 Total energy (eV) = -1539.783503 -1539.567935 Temperature (K) = 300.232611 299.124591 Pressure (GPa) = -0.033784 -0.729859 Cell parameter : a (A) = 9.193294 9.198473 Cell parameter : b (A) = 9.185425 9.195320 Cell parameter : c (A) = 9.198704 9.201363 Cell angle : alpha (o) = 94.786222 94.768421 Cell angle : beta (o) = 94.794950 94.773102 Cell angle : gamma (o) = 94.751892 94.748033 Cell volume : (A**3) = 768.198917 769.735997 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362637 1.353661 Potential energy (eV) = -1541.201517 -1540.932886 Total energy (eV) = -1539.838880 -1539.579225 Temperature (K) = 301.194884 299.210853 Pressure (GPa) = 0.441588 -0.681019 Cell parameter : a (A) = 9.193364 9.198260 Cell parameter : b (A) = 9.185969 9.194930 Cell parameter : c (A) = 9.198446 9.201241 Cell angle : alpha (o) = 94.784415 94.769087 Cell angle : beta (o) = 94.790903 94.773843 Cell angle : gamma (o) = 94.754909 94.748319 Cell volume : (A**3) = 768.232274 769.673342 ** Time : 0.12500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365661 1.354141 Potential energy (eV) = -1541.394609 -1540.951355 Total energy (eV) = -1540.028947 -1539.597214 Temperature (K) = 301.863350 299.316953 Pressure (GPa) = 0.716196 -0.625041 Cell parameter : a (A) = 9.193660 9.198076 Cell parameter : b (A) = 9.186583 9.194596 Cell parameter : c (A) = 9.198718 9.201140 Cell angle : alpha (o) = 94.782514 94.769624 Cell angle : beta (o) = 94.787194 94.774377 Cell angle : gamma (o) = 94.755716 94.748615 Cell volume : (A**3) = 768.336969 769.619887 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349332 1.353956 Potential energy (eV) = -1541.433180 -1540.969887 Total energy (eV) = -1540.083848 -1539.615930 Temperature (K) = 298.253883 299.276066 Pressure (GPa) = 0.770336 -0.571268 Cell parameter : a (A) = 9.194082 9.197922 Cell parameter : b (A) = 9.186822 9.194297 Cell parameter : c (A) = 9.199567 9.201080 Cell angle : alpha (o) = 94.781074 94.770065 Cell angle : beta (o) = 94.786470 94.774842 Cell angle : gamma (o) = 94.751421 94.748723 Cell volume : (A**3) = 768.471105 769.575703 ** Time : 0.13500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344400 1.353602 Potential energy (eV) = -1541.193622 -1540.978173 Total energy (eV) = -1539.849223 -1539.624571 Temperature (K) = 297.163688 299.197829 Pressure (GPa) = 0.697145 -0.524194 Cell parameter : a (A) = 9.194592 9.197799 Cell parameter : b (A) = 9.186625 9.194013 Cell parameter : c (A) = 9.200751 9.201068 Cell angle : alpha (o) = 94.780000 94.770433 Cell angle : beta (o) = 94.789151 94.775372 Cell angle : gamma (o) = 94.742883 94.748507 Cell volume : (A**3) = 768.604731 769.539741 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366938 1.354079 Potential energy (eV) = -1541.182652 -1540.985476 Total energy (eV) = -1539.815713 -1539.631397 Temperature (K) = 302.145596 299.303107 Pressure (GPa) = 0.384215 -0.491683 Cell parameter : a (A) = 9.195142 9.197704 Cell parameter : b (A) = 9.186196 9.193734 Cell parameter : c (A) = 9.201791 9.201094 Cell angle : alpha (o) = 94.778845 94.770733 Cell angle : beta (o) = 94.793230 94.776010 Cell angle : gamma (o) = 94.734342 94.748001 Cell volume : (A**3) = 768.708540 769.510055 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363357 1.354398 Potential energy (eV) = -1541.431128 -1541.000843 Total energy (eV) = -1540.067771 -1539.646445 Temperature (K) = 301.353904 299.373824 Pressure (GPa) = -0.162626 -0.480320 Cell parameter : a (A) = 9.195507 9.197628 Cell parameter : b (A) = 9.185729 9.193458 Cell parameter : c (A) = 9.202163 9.201130 Cell angle : alpha (o) = 94.777449 94.770965 Cell angle : beta (o) = 94.795381 94.776678 Cell angle : gamma (o) = 94.730460 94.747396 Cell volume : (A**3) = 768.734686 769.483318 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340316 1.353929 Potential energy (eV) = -1541.323770 -1541.011607 Total energy (eV) = -1539.983454 -1539.657678 Temperature (K) = 296.261136 299.270068 Pressure (GPa) = -0.678758 -0.486978 Cell parameter : a (A) = 9.195441 9.197555 Cell parameter : b (A) = 9.185342 9.193187 Cell parameter : c (A) = 9.201739 9.201151 Cell angle : alpha (o) = 94.776175 94.771138 Cell angle : beta (o) = 94.793834 94.777250 Cell angle : gamma (o) = 94.732581 94.746902 Cell volume : (A**3) = 768.662341 769.455952 ** Time : 0.15500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.342685 1.353566 Potential energy (eV) = -1540.973539 -1541.010379 Total energy (eV) = -1539.630854 -1539.656813 Temperature (K) = 296.784649 299.189893 Pressure (GPa) = -1.048270 -0.505178 Cell parameter : a (A) = 9.194878 9.197469 Cell parameter : b (A) = 9.185046 9.192925 Cell parameter : c (A) = 9.200775 9.201139 Cell angle : alpha (o) = 94.775215 94.771270 Cell angle : beta (o) = 94.789540 94.777646 Cell angle : gamma (o) = 94.738193 94.746621 Cell volume : (A**3) = 768.509597 769.425425 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362234 1.353837 Potential energy (eV) = -1540.919982 -1541.007555 Total energy (eV) = -1539.557748 -1539.653717 Temperature (K) = 301.105774 299.249764 Pressure (GPa) = -1.289650 -0.529825 Cell parameter : a (A) = 9.193885 9.197357 Cell parameter : b (A) = 9.184640 9.192666 Cell parameter : c (A) = 9.199675 9.201093 Cell angle : alpha (o) = 94.774546 94.771372 Cell angle : beta (o) = 94.785218 94.777883 Cell angle : gamma (o) = 94.742627 94.746496 Cell volume : (A**3) = 768.301573 769.390305 ** Time : 0.16500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363243 1.354122 Potential energy (eV) = -1541.086144 -1541.009936 Total energy (eV) = -1539.722901 -1539.655814 Temperature (K) = 301.328765 299.312764 Pressure (GPa) = -1.355107 -0.554993 Cell parameter : a (A) = 9.192674 9.197215 Cell parameter : b (A) = 9.183861 9.192399 Cell parameter : c (A) = 9.198780 9.201023 Cell angle : alpha (o) = 94.774499 94.771467 Cell angle : beta (o) = 94.783390 94.778050 Cell angle : gamma (o) = 94.742308 94.746369 Cell volume : (A**3) = 768.063206 769.350089 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356773 1.354200 Potential energy (eV) = -1541.158713 -1541.014312 Total energy (eV) = -1539.801941 -1539.660112 Temperature (K) = 299.898585 299.329994 Pressure (GPa) = -1.141701 -0.572410 Cell parameter : a (A) = 9.191595 9.197050 Cell parameter : b (A) = 9.182717 9.192114 Cell parameter : c (A) = 9.198220 9.200940 Cell angle : alpha (o) = 94.775078 94.771573 Cell angle : beta (o) = 94.784354 94.778235 Cell angle : gamma (o) = 94.737471 94.746108 Cell volume : (A**3) = 767.834643 769.305517 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356875 1.354277 Potential energy (eV) = -1541.155826 -1541.018355 Total energy (eV) = -1539.798952 -1539.664079 Temperature (K) = 299.921119 299.346884 Pressure (GPa) = -0.670589 -0.575336 Cell parameter : a (A) = 9.190947 9.196875 Cell parameter : b (A) = 9.181514 9.191811 Cell parameter : c (A) = 9.197988 9.200856 Cell angle : alpha (o) = 94.775233 94.771678 Cell angle : beta (o) = 94.785998 94.778457 Cell angle : gamma (o) = 94.730677 94.745667 Cell volume : (A**3) = 767.666600 769.258691 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365236 1.354581 Potential energy (eV) = -1541.247410 -1541.024718 Total energy (eV) = -1539.882174 -1539.670137 Temperature (K) = 301.769318 299.414173 Pressure (GPa) = -0.148863 -0.563546 Cell parameter : a (A) = 9.190788 9.196706 Cell parameter : b (A) = 9.180658 9.191502 Cell parameter : c (A) = 9.197972 9.200776 Cell angle : alpha (o) = 94.773936 94.771741 Cell angle : beta (o) = 94.785245 94.778646 Cell angle : gamma (o) = 94.724705 94.745085 Cell volume : (A**3) = 767.590273 769.212346 ** Time : 0.18500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367324 1.354925 Potential energy (eV) = -1541.475875 -1541.036911 Total energy (eV) = -1540.108551 -1539.681986 Temperature (K) = 302.230762 299.490297 Pressure (GPa) = 0.230573 -0.542078 Cell parameter : a (A) = 9.190949 9.196551 Cell parameter : b (A) = 9.180424 9.191202 Cell parameter : c (A) = 9.197965 9.200700 Cell angle : alpha (o) = 94.771094 94.771723 Cell angle : beta (o) = 94.780551 94.778697 Cell angle : gamma (o) = 94.721607 94.744450 Cell volume : (A**3) = 767.596570 769.168677 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351627 1.354839 Potential energy (eV) = -1541.559385 -1541.050661 Total energy (eV) = -1540.207757 -1539.695822 Temperature (K) = 298.761302 299.471113 Pressure (GPa) = 0.497200 -0.514685 Cell parameter : a (A) = 9.191239 9.196411 Cell parameter : b (A) = 9.180826 9.190929 Cell parameter : c (A) = 9.197863 9.200625 Cell angle : alpha (o) = 94.767128 94.771602 Cell angle : beta (o) = 94.773300 94.778555 Cell angle : gamma (o) = 94.721445 94.743845 Cell volume : (A**3) = 767.659792 769.128969 ** Time : 0.19500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.335372 1.354339 Potential energy (eV) = -1541.271551 -1541.056324 Total energy (eV) = -1539.936179 -1539.701985 Temperature (K) = 295.168136 299.360781 Pressure (GPa) = 0.699104 -0.483493 Cell parameter : a (A) = 9.191567 9.196287 Cell parameter : b (A) = 9.181673 9.190692 Cell parameter : c (A) = 9.197799 9.200553 Cell angle : alpha (o) = 94.762651 94.771373 Cell angle : beta (o) = 94.766456 94.778245 Cell angle : gamma (o) = 94.722091 94.743287 Cell volume : (A**3) = 767.765896 769.094019 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352722 1.354299 Potential energy (eV) = -1540.966655 -1541.054083 Total energy (eV) = -1539.613933 -1539.699784 Temperature (K) = 299.003233 299.351842 Pressure (GPa) = 0.690117 -0.454074 Cell parameter : a (A) = 9.191867 9.196176 Cell parameter : b (A) = 9.182655 9.190491 Cell parameter : c (A) = 9.197919 9.200487 Cell angle : alpha (o) = 94.758409 94.771049 Cell angle : beta (o) = 94.762383 94.777848 Cell angle : gamma (o) = 94.721252 94.742736 Cell volume : (A**3) = 767.894262 769.064025 ** Time : 0.20500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.374965 1.354803 Potential energy (eV) = -1541.188168 -1541.057353 Total energy (eV) = -1539.813203 -1539.702550 Temperature (K) = 303.919738 299.463254 Pressure (GPa) = 0.374309 -0.433812 Cell parameter : a (A) = 9.192059 9.196076 Cell parameter : b (A) = 9.183388 9.190318 Cell parameter : c (A) = 9.198082 9.200428 Cell angle : alpha (o) = 94.754576 94.770647 Cell angle : beta (o) = 94.761133 94.777441 Cell angle : gamma (o) = 94.718255 94.742139 Cell volume : (A**3) = 767.995038 769.037952 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357425 1.354866 Potential energy (eV) = -1541.425417 -1541.066116 Total energy (eV) = -1540.067992 -1539.711251 Temperature (K) = 300.042805 299.477053 Pressure (GPa) = -0.015530 -0.423833 Cell parameter : a (A) = 9.192135 9.195982 Cell parameter : b (A) = 9.183654 9.190159 Cell parameter : c (A) = 9.198037 9.200371 Cell angle : alpha (o) = 94.751059 94.770180 Cell angle : beta (o) = 94.760653 94.777041 Cell angle : gamma (o) = 94.714060 94.741470 Cell volume : (A**3) = 768.029956 769.013952 ** Time : 0.21500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.342395 1.354575 Potential energy (eV) = -1541.247719 -1541.070340 Total energy (eV) = -1539.905324 -1539.715764 Temperature (K) = 296.720542 299.412948 Pressure (GPa) = -0.410388 -0.423539 Cell parameter : a (A) = 9.192092 9.195892 Cell parameter : b (A) = 9.183466 9.190003 Cell parameter : c (A) = 9.197753 9.200310 Cell angle : alpha (o) = 94.748539 94.769677 Cell angle : beta (o) = 94.759529 94.776634 Cell angle : gamma (o) = 94.709615 94.740730 Cell volume : (A**3) = 767.996764 768.990296 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354448 1.354573 Potential energy (eV) = -1541.068201 -1541.070291 Total energy (eV) = -1539.713752 -1539.715719 Temperature (K) = 299.384796 299.412308 Pressure (GPa) = -0.969144 -0.436001 Cell parameter : a (A) = 9.191782 9.195798 Cell parameter : b (A) = 9.182856 9.189841 Cell parameter : c (A) = 9.197203 9.200240 Cell angle : alpha (o) = 94.747647 94.769176 Cell angle : beta (o) = 94.757813 94.776206 Cell angle : gamma (o) = 94.705590 94.739931 Cell volume : (A**3) = 767.881993 768.965108 ** Time : 0.22500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357389 1.354635 Potential energy (eV) = -1541.107716 -1541.071123 Total energy (eV) = -1539.750327 -1539.716488 Temperature (K) = 300.034784 299.426141 Pressure (GPa) = -1.619984 -0.462436 Cell parameter : a (A) = 9.190977 9.195691 Cell parameter : b (A) = 9.181854 9.189663 Cell parameter : c (A) = 9.196251 9.200151 Cell angle : alpha (o) = 94.747975 94.768705 Cell angle : beta (o) = 94.756339 94.775764 Cell angle : gamma (o) = 94.702549 94.739100 Cell volume : (A**3) = 767.656613 768.936030 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.341851 1.354357 Potential energy (eV) = -1540.984909 -1541.069249 Total energy (eV) = -1539.643058 -1539.714891 Temperature (K) = 296.600266 299.364709 Pressure (GPa) = -2.084488 -0.497892 Cell parameter : a (A) = 9.189625 9.195559 Cell parameter : b (A) = 9.180617 9.189467 Cell parameter : c (A) = 9.194870 9.200036 Cell angle : alpha (o) = 94.748475 94.768266 Cell angle : beta (o) = 94.755748 94.775329 Cell angle : gamma (o) = 94.700640 94.738264 Cell volume : (A**3) = 767.327441 768.901061 ** Time : 0.23500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.335474 1.353955 Potential energy (eV) = -1540.604492 -1541.059360 Total energy (eV) = -1539.269019 -1539.705405 Temperature (K) = 295.190733 299.275901 Pressure (GPa) = -2.279799 -0.536053 Cell parameter : a (A) = 9.187885 9.195396 Cell parameter : b (A) = 9.179391 9.189252 Cell parameter : c (A) = 9.193166 9.199890 Cell angle : alpha (o) = 94.748657 94.767848 Cell angle : beta (o) = 94.755871 94.774915 Cell angle : gamma (o) = 94.699953 94.737449 Cell volume : (A**3) = 766.938036 768.859294 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353155 1.353939 Potential energy (eV) = -1540.354434 -1541.044674 Total energy (eV) = -1539.001279 -1539.690735 Temperature (K) = 299.098999 299.272215 Pressure (GPa) = -2.258984 -0.572225 Cell parameter : a (A) = 9.185981 9.195200 Cell parameter : b (A) = 9.178346 9.189025 Cell parameter : c (A) = 9.191269 9.199711 Cell angle : alpha (o) = 94.748856 94.767453 Cell angle : beta (o) = 94.755902 94.774519 Cell angle : gamma (o) = 94.700853 94.736687 Cell volume : (A**3) = 766.532221 768.810813 ** Time : 0.24500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365008 1.354165 Potential energy (eV) = -1540.467210 -1541.032889 Total energy (eV) = -1539.102202 -1539.678725 Temperature (K) = 301.718856 299.322147 Pressure (GPa) = -1.994459 -0.601531 Cell parameter : a (A) = 9.184157 9.194974 Cell parameter : b (A) = 9.177492 9.188790 Cell parameter : c (A) = 9.189397 9.199500 Cell angle : alpha (o) = 94.750154 94.767100 Cell angle : beta (o) = 94.755352 94.774128 Cell angle : gamma (o) = 94.703425 94.736008 Cell volume : (A**3) = 766.148691 768.756484 ** Time : 0.25000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359548 1.354272 Potential energy (eV) = -1540.600836 -1541.024248 Total energy (eV) = -1539.241288 -1539.669976 Temperature (K) = 300.512121 299.345946 Pressure (GPa) = -1.430760 -0.618356 Cell parameter : a (A) = 9.182692 9.194729 Cell parameter : b (A) = 9.176768 9.188549 Cell parameter : c (A) = 9.187927 9.199269 Cell angle : alpha (o) = 94.753539 94.766828 Cell angle : beta (o) = 94.755024 94.773746 Cell angle : gamma (o) = 94.706157 94.735411 Cell volume : (A**3) = 765.836351 768.698082 ** Time : 0.25500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357926 1.354344 Potential energy (eV) = -1540.643638 -1541.016785 Total energy (eV) = -1539.285712 -1539.662441 Temperature (K) = 300.153525 299.361781 Pressure (GPa) = -0.679251 -0.619704 Cell parameter : a (A) = 9.181840 9.194476 Cell parameter : b (A) = 9.176155 9.188306 Cell parameter : c (A) = 9.187165 9.199031 Cell angle : alpha (o) = 94.758593 94.766667 Cell angle : beta (o) = 94.756344 94.773405 Cell angle : gamma (o) = 94.707064 94.734855 Cell volume : (A**3) = 765.641846 768.638156 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360100 1.354455 Potential energy (eV) = -1540.692999 -1541.010559 Total energy (eV) = -1539.332899 -1539.656104 Temperature (K) = 300.634093 299.386249 Pressure (GPa) = 0.046780 -0.606935 Cell parameter : a (A) = 9.181699 9.194230 Cell parameter : b (A) = 9.175720 9.188064 Cell parameter : c (A) = 9.187122 9.198802 Cell angle : alpha (o) = 94.763542 94.766607 Cell angle : beta (o) = 94.759879 94.773145 Cell angle : gamma (o) = 94.705950 94.734299 Cell volume : (A**3) = 765.581173 768.579367 ** Time : 0.26500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369270 1.354734 Potential energy (eV) = -1540.860478 -1541.007727 Total energy (eV) = -1539.491209 -1539.652993 Temperature (K) = 302.660968 299.448036 Pressure (GPa) = 0.603944 -0.584045 Cell parameter : a (A) = 9.182133 9.194002 Cell parameter : b (A) = 9.175619 9.187829 Cell parameter : c (A) = 9.187551 9.198590 Cell angle : alpha (o) = 94.766701 94.766609 Cell angle : beta (o) = 94.764397 94.772980 Cell angle : gamma (o) = 94.704626 94.733739 Cell volume : (A**3) = 765.636920 768.523850 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367085 1.354963 Potential energy (eV) = -1541.141022 -1541.010195 Total energy (eV) = -1539.773937 -1539.655232 Temperature (K) = 302.178041 299.498591 Pressure (GPa) = 0.926372 -0.555972 Cell parameter : a (A) = 9.182858 9.193796 Cell parameter : b (A) = 9.176023 9.187611 Cell parameter : c (A) = 9.188122 9.198396 Cell angle : alpha (o) = 94.767649 94.766628 Cell angle : beta (o) = 94.767647 94.772881 Cell angle : gamma (o) = 94.705074 94.733208 Cell volume : (A**3) = 765.773013 768.472908 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350723 1.354886 Potential energy (eV) = -1541.188359 -1541.013435 Total energy (eV) = -1539.837637 -1539.658549 Temperature (K) = 298.561311 299.481550 Pressure (GPa) = 1.012041 -0.527339 Cell parameter : a (A) = 9.183596 9.193610 Cell parameter : b (A) = 9.176978 9.187417 Cell parameter : c (A) = 9.188563 9.198217 Cell angle : alpha (o) = 94.767091 94.766636 Cell angle : beta (o) = 94.768298 94.772798 Cell angle : gamma (o) = 94.708059 94.732751 Cell volume : (A**3) = 765.947236 768.426987 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352798 1.354849 Potential energy (eV) = -1541.052842 -1541.014138 Total energy (eV) = -1539.700044 -1539.659290 Temperature (K) = 299.020064 299.473309 Pressure (GPa) = 0.842465 -0.502763 Cell parameter : a (A) = 9.184151 9.193441 Cell parameter : b (A) = 9.178316 9.187255 Cell parameter : c (A) = 9.188743 9.198048 Cell angle : alpha (o) = 94.766138 94.766627 Cell angle : beta (o) = 94.766831 94.772691 Cell angle : gamma (o) = 94.713195 94.732402 Cell volume : (A**3) = 766.116981 768.385737 ** Time : 0.28500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366518 1.355053 Potential energy (eV) = -1541.147531 -1541.016479 Total energy (eV) = -1539.781014 -1539.661425 Temperature (K) = 302.052588 299.518560 Pressure (GPa) = 0.435267 -0.486230 Cell parameter : a (A) = 9.184402 9.193283 Cell parameter : b (A) = 9.179600 9.187121 Cell parameter : c (A) = 9.188688 9.197884 Cell angle : alpha (o) = 94.765930 94.766615 Cell angle : beta (o) = 94.765215 94.772560 Cell angle : gamma (o) = 94.718595 94.732160 Cell volume : (A**3) = 766.236143 768.348025 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357415 1.355094 Potential energy (eV) = -1541.295297 -1541.021286 Total energy (eV) = -1539.937882 -1539.666192 Temperature (K) = 300.040533 299.527559 Pressure (GPa) = -0.021069 -0.478185 Cell parameter : a (A) = 9.184377 9.193129 Cell parameter : b (A) = 9.180323 9.187003 Cell parameter : c (A) = 9.188542 9.197723 Cell angle : alpha (o) = 94.767204 94.766625 Cell angle : beta (o) = 94.765805 94.772443 Cell angle : gamma (o) = 94.721716 94.731980 Cell volume : (A**3) = 766.276201 768.312303 ** Time : 0.29500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345053 1.354924 Potential energy (eV) = -1541.163698 -1541.023700 Total energy (eV) = -1539.818645 -1539.668776 Temperature (K) = 297.308135 299.489942 Pressure (GPa) = -0.413620 -0.477113 Cell parameter : a (A) = 9.184241 9.192978 Cell parameter : b (A) = 9.180281 9.186890 Cell parameter : c (A) = 9.188392 9.197565 Cell angle : alpha (o) = 94.769949 94.766682 Cell angle : beta (o) = 94.769793 94.772398 Cell angle : gamma (o) = 94.721951 94.731810 Cell volume : (A**3) = 766.240324 768.277185 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356565 1.354951 Potential energy (eV) = -1541.021800 -1541.023668 Total energy (eV) = -1539.665235 -1539.668717 Temperature (K) = 299.852795 299.495989 Pressure (GPa) = -0.767791 -0.482020 Cell parameter : a (A) = 9.184122 9.192831 Cell parameter : b (A) = 9.179583 9.186768 Cell parameter : c (A) = 9.188122 9.197407 Cell angle : alpha (o) = 94.773262 94.766791 Cell angle : beta (o) = 94.776395 94.772465 Cell angle : gamma (o) = 94.721210 94.731633 Cell volume : (A**3) = 766.138318 768.241537 ** Time : 0.30500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366054 1.355133 Potential energy (eV) = -1541.170220 -1541.026070 Total energy (eV) = -1539.804167 -1539.670937 Temperature (K) = 301.950092 299.536221 Pressure (GPa) = -1.037906 -0.491231 Cell parameter : a (A) = 9.183978 9.192686 Cell parameter : b (A) = 9.178563 9.186633 Cell parameter : c (A) = 9.187507 9.197245 Cell angle : alpha (o) = 94.775495 94.766934 Cell angle : beta (o) = 94.782765 94.772634 Cell angle : gamma (o) = 94.721748 94.731471 Cell volume : (A**3) = 765.978676 768.204441 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354181 1.355118 Potential energy (eV) = -1541.263478 -1541.029900 Total energy (eV) = -1539.909297 -1539.674782 Temperature (K) = 299.325759 299.532826 Pressure (GPa) = -1.120627 -0.501505 Cell parameter : a (A) = 9.183671 9.192540 Cell parameter : b (A) = 9.177631 9.186488 Cell parameter : c (A) = 9.186508 9.197072 Cell angle : alpha (o) = 94.775577 94.767073 Cell angle : beta (o) = 94.785945 94.772849 Cell angle : gamma (o) = 94.724011 94.731351 Cell volume : (A**3) = 765.785272 768.165422 ** Time : 0.31500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346822 1.354986 Potential energy (eV) = -1541.123349 -1541.031383 Total energy (eV) = -1539.776527 -1539.676397 Temperature (K) = 297.699123 299.503720 Pressure (GPa) = -0.996795 -0.509490 Cell parameter : a (A) = 9.183133 9.192391 Cell parameter : b (A) = 9.177051 9.186338 Cell parameter : c (A) = 9.185342 9.196886 Cell angle : alpha (o) = 94.773950 94.767183 Cell angle : beta (o) = 94.785517 94.773050 Cell angle : gamma (o) = 94.726867 94.731279 Cell volume : (A**3) = 765.593891 768.124604 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351407 1.354930 Potential energy (eV) = -1540.972861 -1541.030468 Total energy (eV) = -1539.621454 -1539.675538 Temperature (K) = 298.712573 299.491358 Pressure (GPa) = -0.665475 -0.512028 Cell parameter : a (A) = 9.182445 9.192236 Cell parameter : b (A) = 9.176853 9.186190 Cell parameter : c (A) = 9.184351 9.196690 Cell angle : alpha (o) = 94.771927 94.767257 Cell angle : beta (o) = 94.783374 94.773211 Cell angle : gamma (o) = 94.728162 94.731231 Cell volume : (A**3) = 765.440928 768.082672 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358051 1.354978 Potential energy (eV) = -1540.943319 -1541.029128 Total energy (eV) = -1539.585268 -1539.674149 Temperature (K) = 300.181183 299.501971 Pressure (GPa) = -0.174080 -0.506881 Cell parameter : a (A) = 9.181854 9.192076 Cell parameter : b (A) = 9.176908 9.186047 Cell parameter : c (A) = 9.183857 9.196492 Cell angle : alpha (o) = 94.770580 94.767308 Cell angle : beta (o) = 94.781924 94.773345 Cell angle : gamma (o) = 94.726063 94.731151 Cell volume : (A**3) = 765.361133 768.040802 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363427 1.355106 Potential energy (eV) = -1541.043946 -1541.029352 Total energy (eV) = -1539.680519 -1539.674246 Temperature (K) = 301.369387 299.530265 Pressure (GPa) = 0.284141 -0.494891 Cell parameter : a (A) = 9.181630 9.191918 Cell parameter : b (A) = 9.177048 9.185911 Cell parameter : c (A) = 9.183960 9.196303 Cell angle : alpha (o) = 94.769893 94.767347 Cell angle : beta (o) = 94.782277 94.773480 Cell angle : gamma (o) = 94.721313 94.731002 Cell volume : (A**3) = 765.368913 768.000319 ** Time : 0.33500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359221 1.355168 Potential energy (eV) = -1541.163035 -1541.031347 Total energy (eV) = -1539.803814 -1539.676180 Temperature (K) = 300.439696 299.543838 Pressure (GPa) = 0.567977 -0.478979 Cell parameter : a (A) = 9.181888 9.191768 Cell parameter : b (A) = 9.177158 9.185780 Cell parameter : c (A) = 9.184441 9.196126 Cell angle : alpha (o) = 94.769273 94.767376 Cell angle : beta (o) = 94.783637 94.773632 Cell angle : gamma (o) = 94.716909 94.730792 Cell volume : (A**3) = 765.444148 767.962167 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348334 1.355067 Potential energy (eV) = -1541.108419 -1541.032481 Total energy (eV) = -1539.760085 -1539.677414 Temperature (K) = 298.033302 299.521625 Pressure (GPa) = 0.754690 -0.460766 Cell parameter : a (A) = 9.182579 9.191633 Cell parameter : b (A) = 9.177283 9.185655 Cell parameter : c (A) = 9.184980 9.195962 Cell angle : alpha (o) = 94.768055 94.767386 Cell angle : beta (o) = 94.784172 94.773787 Cell angle : gamma (o) = 94.715194 94.730562 Cell volume : (A**3) = 765.559898 767.926840 ** Time : 0.34500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351622 1.355017 Potential energy (eV) = -1540.940154 -1541.031143 Total energy (eV) = -1539.588533 -1539.676126 Temperature (K) = 298.760015 299.510587 Pressure (GPa) = 0.919667 -0.440672 Cell parameter : a (A) = 9.183566 9.191516 Cell parameter : b (A) = 9.177596 9.185539 Cell parameter : c (A) = 9.185400 9.195809 Cell angle : alpha (o) = 94.765584 94.767360 Cell angle : beta (o) = 94.782557 94.773914 Cell angle : gamma (o) = 94.716252 94.730355 Cell volume : (A**3) = 765.707177 767.894671 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.370803 1.355243 Potential energy (eV) = -1541.057775 -1541.031523 Total energy (eV) = -1539.686972 -1539.676281 Temperature (K) = 302.999860 299.560434 Pressure (GPa) = 0.967802 -0.420455 Cell parameter : a (A) = 9.184619 9.191417 Cell parameter : b (A) = 9.178224 9.185434 Cell parameter : c (A) = 9.185692 9.195664 Cell angle : alpha (o) = 94.762274 94.767287 Cell angle : beta (o) = 94.779205 94.773990 Cell angle : gamma (o) = 94.718957 94.730192 Cell volume : (A**3) = 765.876434 767.865839 ** Time : 0.35500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365336 1.355385 Potential energy (eV) = -1541.345809 -1541.035950 Total energy (eV) = -1539.980473 -1539.680565 Temperature (K) = 301.791360 299.591855 Pressure (GPa) = 0.846175 -0.402526 Cell parameter : a (A) = 9.185462 9.191333 Cell parameter : b (A) = 9.179060 9.185344 Cell parameter : c (A) = 9.185929 9.195527 Cell angle : alpha (o) = 94.759662 94.767180 Cell angle : beta (o) = 94.775759 94.774015 Cell angle : gamma (o) = 94.722069 94.730078 Cell volume : (A**3) = 766.040010 767.840123 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348958 1.355296 Potential energy (eV) = -1541.343919 -1541.040227 Total energy (eV) = -1539.994961 -1539.684932 Temperature (K) = 298.171271 299.572125 Pressure (GPa) = 0.630337 -0.388112 Cell parameter : a (A) = 9.185975 9.191259 Cell parameter : b (A) = 9.179882 9.185268 Cell parameter : c (A) = 9.186183 9.195397 Cell angle : alpha (o) = 94.758458 94.767058 Cell angle : beta (o) = 94.773204 94.774003 Cell angle : gamma (o) = 94.724756 94.730004 Cell volume : (A**3) = 766.173817 767.816980 ** Time : 0.36500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351424 1.355243 Potential energy (eV) = -1541.184639 -1541.042205 Total energy (eV) = -1539.833215 -1539.686963 Temperature (K) = 298.716274 299.560401 Pressure (GPa) = 0.308093 -0.378531 Cell parameter : a (A) = 9.186192 9.191190 Cell parameter : b (A) = 9.180504 9.185203 Cell parameter : c (A) = 9.186405 9.195274 Cell angle : alpha (o) = 94.758311 94.766939 Cell angle : beta (o) = 94.771603 94.773970 Cell angle : gamma (o) = 94.727044 94.729963 Cell volume : (A**3) = 766.261815 767.795676 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361164 1.355323 Potential energy (eV) = -1541.203302 -1541.044382 Total energy (eV) = -1539.842138 -1539.689060 Temperature (K) = 300.869247 299.578088 Pressure (GPa) = -0.126540 -0.375115 Cell parameter : a (A) = 9.186200 9.191122 Cell parameter : b (A) = 9.180816 9.185144 Cell parameter : c (A) = 9.186369 9.195154 Cell angle : alpha (o) = 94.758802 94.766829 Cell angle : beta (o) = 94.770483 94.773923 Cell angle : gamma (o) = 94.730130 94.729966 Cell volume : (A**3) = 766.282501 767.775228 ** Time : 0.37500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354795 1.355316 Potential energy (eV) = -1541.258916 -1541.047243 Total energy (eV) = -1539.904121 -1539.691927 Temperature (K) = 299.461469 299.576533 Pressure (GPa) = -0.492524 -0.376707 Cell parameter : a (A) = 9.186096 9.191055 Cell parameter : b (A) = 9.180814 9.185086 Cell parameter : c (A) = 9.185889 9.195030 Cell angle : alpha (o) = 94.759561 94.766732 Cell angle : beta (o) = 94.769138 94.773859 Cell angle : gamma (o) = 94.735212 94.730036 Cell volume : (A**3) = 766.228210 767.754601 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.346074 1.355194 Potential energy (eV) = -1541.124786 -1541.048263 Total energy (eV) = -1539.778711 -1539.693069 Temperature (K) = 297.533854 299.549656 Pressure (GPa) = -0.623561 -0.380004 Cell parameter : a (A) = 9.185979 9.190988 Cell parameter : b (A) = 9.180576 9.185027 Cell parameter : c (A) = 9.185110 9.194900 Cell angle : alpha (o) = 94.760213 94.766646 Cell angle : beta (o) = 94.767623 94.773777 Cell angle : gamma (o) = 94.741620 94.730188 Cell volume : (A**3) = 766.126766 767.733182 ** Time : 0.38500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349341 1.355118 Potential energy (eV) = -1540.937392 -1541.046823 Total energy (eV) = -1539.588051 -1539.691705 Temperature (K) = 298.255859 299.532853 Pressure (GPa) = -0.540118 -0.382136 Cell parameter : a (A) = 9.185897 9.190922 Cell parameter : b (A) = 9.180170 9.184964 Cell parameter : c (A) = 9.184408 9.194763 Cell angle : alpha (o) = 94.760870 94.766571 Cell angle : beta (o) = 94.767023 94.773690 Cell angle : gamma (o) = 94.747259 94.730410 Cell volume : (A**3) = 766.020609 767.710941 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358337 1.355159 Potential energy (eV) = -1540.887920 -1541.044786 Total energy (eV) = -1539.529583 -1539.689627 Temperature (K) = 300.244450 299.541976 Pressure (GPa) = -0.342598 -0.381669 Cell parameter : a (A) = 9.185848 9.190857 Cell parameter : b (A) = 9.179663 9.184896 Cell parameter : c (A) = 9.184068 9.194626 Cell angle : alpha (o) = 94.761685 94.766508 Cell angle : beta (o) = 94.768046 94.773617 Cell angle : gamma (o) = 94.750509 94.730667 Cell volume : (A**3) = 765.939606 767.688231 ** Time : 0.39500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367897 1.355320 Potential energy (eV) = -1541.035273 -1541.044666 Total energy (eV) = -1539.667377 -1539.689345 Temperature (K) = 302.357408 299.577615 Pressure (GPa) = -0.091176 -0.378012 Cell parameter : a (A) = 9.185833 9.190794 Cell parameter : b (A) = 9.179216 9.184824 Cell parameter : c (A) = 9.184072 9.194493 Cell angle : alpha (o) = 94.761959 94.766451 Cell angle : beta (o) = 94.769376 94.773564 Cell angle : gamma (o) = 94.751273 94.730928 Cell volume : (A**3) = 765.898493 767.665576 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363400 1.355421 Potential energy (eV) = -1541.257076 -1541.047321 Total energy (eV) = -1539.893676 -1539.691899 Temperature (K) = 301.363441 299.599937 Pressure (GPa) = 0.176992 -0.371072 Cell parameter : a (A) = 9.185845 9.190732 Cell parameter : b (A) = 9.179054 9.184752 Cell parameter : c (A) = 9.184247 9.194365 Cell angle : alpha (o) = 94.761184 94.766385 Cell angle : beta (o) = 94.768504 94.773500 Cell angle : gamma (o) = 94.750347 94.731171 Cell volume : (A**3) = 765.903676 767.643553 ** Time : 0.40500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349928 1.355354 Potential energy (eV) = -1541.249160 -1541.049813 Total energy (eV) = -1539.899231 -1539.694459 Temperature (K) = 298.385777 299.584948 Pressure (GPa) = 0.432236 -0.361129 Cell parameter : a (A) = 9.185875 9.190672 Cell parameter : b (A) = 9.179288 9.184684 Cell parameter : c (A) = 9.184512 9.194243 Cell angle : alpha (o) = 94.760252 94.766309 Cell angle : beta (o) = 94.764560 94.773390 Cell angle : gamma (o) = 94.748655 94.731387 Cell volume : (A**3) = 765.955866 767.622717 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353204 1.355327 Potential energy (eV) = -1541.123948 -1541.050717 Total energy (eV) = -1539.770745 -1539.695389 Temperature (K) = 299.109704 299.579152 Pressure (GPa) = 0.599306 -0.349374 Cell parameter : a (A) = 9.185944 9.190614 Cell parameter : b (A) = 9.179814 9.184625 Cell parameter : c (A) = 9.184908 9.194129 Cell angle : alpha (o) = 94.760117 94.766234 Cell angle : beta (o) = 94.759147 94.773216 Cell angle : gamma (o) = 94.746607 94.731572 Cell volume : (A**3) = 766.047883 767.603512 ** Time : 0.41500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359842 1.355382 Potential energy (eV) = -1541.155160 -1541.051975 Total energy (eV) = -1539.795318 -1539.696593 Temperature (K) = 300.577033 299.591175 Pressure (GPa) = 0.584232 -0.338077 Cell parameter : a (A) = 9.186046 9.190559 Cell parameter : b (A) = 9.180297 9.184573 Cell parameter : c (A) = 9.185499 9.194025 Cell angle : alpha (o) = 94.760149 94.766160 Cell angle : beta (o) = 94.754714 94.772993 Cell angle : gamma (o) = 94.743119 94.731712 Cell volume : (A**3) = 766.155617 767.586067 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347182 1.355284 Potential energy (eV) = -1541.123598 -1541.052828 Total energy (eV) = -1539.776415 -1539.697543 Temperature (K) = 297.778753 299.569598 Pressure (GPa) = 0.419605 -0.329017 Cell parameter : a (A) = 9.186157 9.190507 Cell parameter : b (A) = 9.180380 9.184523 Cell parameter : c (A) = 9.186268 9.193933 Cell angle : alpha (o) = 94.759027 94.766075 Cell angle : beta (o) = 94.752366 94.772748 Cell angle : gamma (o) = 94.737005 94.731775 Cell volume : (A**3) = 766.247598 767.570133 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338170 1.355083 Potential energy (eV) = -1540.811321 -1541.049986 Total energy (eV) = -1539.473151 -1539.694904 Temperature (K) = 295.786728 299.525094 Pressure (GPa) = 0.140288 -0.323473 Cell parameter : a (A) = 9.186273 9.190457 Cell parameter : b (A) = 9.179957 9.184469 Cell parameter : c (A) = 9.187061 9.193852 Cell angle : alpha (o) = 94.756622 94.765964 Cell angle : beta (o) = 94.751383 94.772496 Cell angle : gamma (o) = 94.729276 94.731745 Cell volume : (A**3) = 766.301732 767.555211 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357845 1.355115 Potential energy (eV) = -1540.625226 -1541.045047 Total energy (eV) = -1539.267382 -1539.689932 Temperature (K) = 300.135571 299.532193 Pressure (GPa) = -0.302574 -0.323233 Cell parameter : a (A) = 9.186312 9.190409 Cell parameter : b (A) = 9.179174 9.184408 Cell parameter : c (A) = 9.187559 9.193779 Cell angle : alpha (o) = 94.754199 94.765827 Cell angle : beta (o) = 94.750309 94.772239 Cell angle : gamma (o) = 94.722610 94.731639 Cell volume : (A**3) = 766.293511 767.540540 ** Time : 0.43500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364226 1.355220 Potential energy (eV) = -1540.786511 -1541.042076 Total energy (eV) = -1539.422285 -1539.686856 Temperature (K) = 301.546187 299.555342 Pressure (GPa) = -0.760089 -0.328293 Cell parameter : a (A) = 9.186063 9.190359 Cell parameter : b (A) = 9.178308 9.184337 Cell parameter : c (A) = 9.187463 9.193706 Cell angle : alpha (o) = 94.753064 94.765681 Cell angle : beta (o) = 94.747769 94.771957 Cell angle : gamma (o) = 94.719050 94.731494 Cell volume : (A**3) = 766.201261 767.525146 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349686 1.355157 Potential energy (eV) = -1540.797640 -1541.039298 Total energy (eV) = -1539.447954 -1539.684141 Temperature (K) = 298.332218 299.541443 Pressure (GPa) = -0.972180 -0.335676 Cell parameter : a (A) = 9.185434 9.190303 Cell parameter : b (A) = 9.177625 9.184261 Cell parameter : c (A) = 9.186839 9.193628 Cell angle : alpha (o) = 94.753235 94.765539 Cell angle : beta (o) = 94.743341 94.771632 Cell angle : gamma (o) = 94.718610 94.731348 Cell volume : (A**3) = 766.045448 767.508331 ** Time : 0.44500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353991 1.355144 Potential energy (eV) = -1540.669899 -1541.035147 Total energy (eV) = -1539.315907 -1539.680004 Temperature (K) = 299.283862 299.538549 Pressure (GPa) = -0.977072 -0.342958 Cell parameter : a (A) = 9.184539 9.190238 Cell parameter : b (A) = 9.177210 9.184182 Cell parameter : c (A) = 9.186018 9.193543 Cell angle : alpha (o) = 94.754049 94.765410 Cell angle : beta (o) = 94.737968 94.771254 Cell angle : gamma (o) = 94.719871 94.731219 Cell volume : (A**3) = 765.871658 767.489941 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367662 1.355283 Potential energy (eV) = -1540.793623 -1541.032464 Total energy (eV) = -1539.425961 -1539.677181 Temperature (K) = 302.305655 299.569294 Pressure (GPa) = -1.018944 -0.350546 Cell parameter : a (A) = 9.183499 9.190163 Cell parameter : b (A) = 9.176818 9.184100 Cell parameter : c (A) = 9.185304 9.193451 Cell angle : alpha (o) = 94.754682 94.765291 Cell angle : beta (o) = 94.733540 94.770835 Cell angle : gamma (o) = 94.720173 94.731096 Cell volume : (A**3) = 765.697140 767.470021 ** Time : 0.45500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361515 1.355351 Potential energy (eV) = -1540.992762 -1541.032028 Total energy (eV) = -1539.631248 -1539.676676 Temperature (K) = 300.946800 299.584432 Pressure (GPa) = -1.115964 -0.359043 Cell parameter : a (A) = 9.182414 9.190078 Cell parameter : b (A) = 9.176072 9.184012 Cell parameter : c (A) = 9.184801 9.193356 Cell angle : alpha (o) = 94.754611 94.765174 Cell angle : beta (o) = 94.731234 94.770400 Cell angle : gamma (o) = 94.717495 94.730947 Cell volume : (A**3) = 765.508531 767.448467 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352100 1.355316 Potential energy (eV) = -1540.992386 -1541.031597 Total energy (eV) = -1539.640286 -1539.676281 Temperature (K) = 298.865810 299.576621 Pressure (GPa) = -1.064143 -0.366798 Cell parameter : a (A) = 9.181491 9.189985 Cell parameter : b (A) = 9.174928 9.183913 Cell parameter : c (A) = 9.184423 9.193259 Cell angle : alpha (o) = 94.754021 94.765052 Cell angle : beta (o) = 94.730492 94.769966 Cell angle : gamma (o) = 94.712879 94.730750 Cell volume : (A**3) = 765.311952 767.425244 ** Time : 0.46500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352590 1.355287 Potential energy (eV) = -1540.897758 -1541.030158 Total energy (eV) = -1539.545169 -1539.674871 Temperature (K) = 298.974030 299.570141 Pressure (GPa) = -0.773855 -0.371255 Cell parameter : a (A) = 9.180966 9.189888 Cell parameter : b (A) = 9.173731 9.183804 Cell parameter : c (A) = 9.184052 9.193160 Cell angle : alpha (o) = 94.753205 94.764925 Cell angle : beta (o) = 94.729973 94.769536 Cell angle : gamma (o) = 94.708864 94.730515 Cell volume : (A**3) = 765.143842 767.400712 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363543 1.355374 Potential energy (eV) = -1540.925588 -1541.029045 Total energy (eV) = -1539.562045 -1539.673671 Temperature (K) = 301.395129 299.589556 Pressure (GPa) = -0.350518 -0.371084 Cell parameter : a (A) = 9.180852 9.189792 Cell parameter : b (A) = 9.172874 9.183687 Cell parameter : c (A) = 9.183709 9.193059 Cell angle : alpha (o) = 94.751999 94.764787 Cell angle : beta (o) = 94.728727 94.769102 Cell angle : gamma (o) = 94.706439 94.730259 Cell volume : (A**3) = 765.040181 767.375600 ** Time : 0.47500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.371414 1.355543 Potential energy (eV) = -1541.176856 -1541.030601 Total energy (eV) = -1539.805442 -1539.675058 Temperature (K) = 303.134859 299.626875 Pressure (GPa) = 0.049869 -0.366667 Cell parameter : a (A) = 9.180929 9.189698 Cell parameter : b (A) = 9.172525 9.183570 Cell parameter : c (A) = 9.183561 9.192959 Cell angle : alpha (o) = 94.750485 94.764637 Cell angle : beta (o) = 94.727085 94.768659 Cell angle : gamma (o) = 94.704831 94.729991 Cell volume : (A**3) = 765.010983 767.350710 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361774 1.355608 Potential energy (eV) = -1541.409427 -1541.034547 Total energy (eV) = -1540.047653 -1539.678939 Temperature (K) = 301.004087 299.641221 Pressure (GPa) = 0.409929 -0.358560 Cell parameter : a (A) = 9.181013 9.189608 Cell parameter : b (A) = 9.172638 9.183456 Cell parameter : c (A) = 9.183772 9.192864 Cell angle : alpha (o) = 94.749852 94.764483 Cell angle : beta (o) = 94.726387 94.768219 Cell angle : gamma (o) = 94.703208 94.729712 Cell volume : (A**3) = 765.048631 767.326730 ** Time : 0.48500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347823 1.355528 Potential energy (eV) = -1541.356493 -1541.037866 Total energy (eV) = -1540.008670 -1539.682338 Temperature (K) = 297.920414 299.623480 Pressure (GPa) = 0.745810 -0.347128 Cell parameter : a (A) = 9.181122 9.189520 Cell parameter : b (A) = 9.173080 9.183349 Cell parameter : c (A) = 9.184429 9.192777 Cell angle : alpha (o) = 94.751331 94.764347 Cell angle : beta (o) = 94.727821 94.767803 Cell angle : gamma (o) = 94.700916 94.729415 Cell volume : (A**3) = 765.148563 767.304274 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356957 1.355543 Potential energy (eV) = -1541.236184 -1541.039890 Total energy (eV) = -1539.879227 -1539.684347 Temperature (K) = 299.939324 299.626703 Pressure (GPa) = 0.938357 -0.333943 Cell parameter : a (A) = 9.181365 9.189437 Cell parameter : b (A) = 9.173652 9.183250 Cell parameter : c (A) = 9.185472 9.192702 Cell angle : alpha (o) = 94.754797 94.764250 Cell angle : beta (o) = 94.731448 94.767432 Cell angle : gamma (o) = 94.697247 94.729087 Cell volume : (A**3) = 765.299141 767.283814 ** Time : 0.49500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369066 1.355679 Potential energy (eV) = -1541.418802 -1541.043717 Total energy (eV) = -1540.049736 -1539.688038 Temperature (K) = 302.616005 299.656898 Pressure (GPa) = 0.866987 -0.321742 Cell parameter : a (A) = 9.181782 9.189360 Cell parameter : b (A) = 9.174136 9.183158 Cell parameter : c (A) = 9.186599 9.192641 Cell angle : alpha (o) = 94.758818 94.764195 Cell angle : beta (o) = 94.736097 94.767115 Cell angle : gamma (o) = 94.692999 94.728723 Cell volume : (A**3) = 765.462825 767.265420 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350337 1.355626 Potential energy (eV) = -1541.523079 -1541.048511 Total energy (eV) = -1540.172742 -1539.692885 Temperature (K) = 298.476054 299.645090 Pressure (GPa) = 0.668875 -0.311778 Cell parameter : a (A) = 9.182304 9.189289 Cell parameter : b (A) = 9.174477 9.183071 Cell parameter : c (A) = 9.187464 9.192589 Cell angle : alpha (o) = 94.761855 94.764172 Cell angle : beta (o) = 94.740391 94.766848 Cell angle : gamma (o) = 94.690690 94.728342 Cell volume : (A**3) = 765.600724 767.248773 ** Time : 0.50500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.331241 1.355384 Potential energy (eV) = -1541.168790 -1541.049702 Total energy (eV) = -1539.837550 -1539.694317 Temperature (K) = 294.255069 299.591723 Pressure (GPa) = 0.465196 -0.304044 Cell parameter : a (A) = 9.182823 9.189225 Cell parameter : b (A) = 9.174761 9.182989 Cell parameter : c (A) = 9.187971 9.192543 Cell angle : alpha (o) = 94.763068 94.764161 Cell angle : beta (o) = 94.743555 94.766617 Cell angle : gamma (o) = 94.691771 94.727980 Cell volume : (A**3) = 765.703249 767.233471 ** Time : 0.51000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353226 1.355363 Potential energy (eV) = -1540.824815 -1541.047497 Total energy (eV) = -1539.471589 -1539.692134 Temperature (K) = 299.114614 299.587046 Pressure (GPa) = 0.141240 -0.299655 Cell parameter : a (A) = 9.183196 9.189166 Cell parameter : b (A) = 9.174963 9.182910 Cell parameter : c (A) = 9.188185 9.192500 Cell angle : alpha (o) = 94.762461 94.764144 Cell angle : beta (o) = 94.745521 94.766410 Cell angle : gamma (o) = 94.695564 94.727662 Cell volume : (A**3) = 765.762806 767.219053 ** Time : 0.51500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.375249 1.355556 Potential energy (eV) = -1541.067460 -1541.047691 Total energy (eV) = -1539.692211 -1539.692135 Temperature (K) = 303.982474 299.629720 Pressure (GPa) = -0.340453 -0.300056 Cell parameter : a (A) = 9.183274 9.189109 Cell parameter : b (A) = 9.174859 9.182832 Cell parameter : c (A) = 9.188126 9.192458 Cell angle : alpha (o) = 94.761302 94.764116 Cell angle : beta (o) = 94.746823 94.766220 Cell angle : gamma (o) = 94.700195 94.727396 Cell volume : (A**3) = 765.750015 767.204790 ** Time : 0.52000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358356 1.355583 Potential energy (eV) = -1541.304694 -1541.050162 Total energy (eV) = -1539.946338 -1539.694579 Temperature (K) = 300.248694 299.635672 Pressure (GPa) = -0.711641 -0.304050 Cell parameter : a (A) = 9.183046 9.189051 Cell parameter : b (A) = 9.174318 9.182750 Cell parameter : c (A) = 9.187849 9.192414 Cell angle : alpha (o) = 94.761208 94.764088 Cell angle : beta (o) = 94.748215 94.766047 Cell angle : gamma (o) = 94.703547 94.727166 Cell volume : (A**3) = 765.657071 767.189908 ** Time : 0.52500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350090 1.355531 Potential energy (eV) = -1541.215991 -1541.051741 Total energy (eV) = -1539.865901 -1539.696210 Temperature (K) = 298.421465 299.624108 Pressure (GPa) = -0.892624 -0.309711 Cell parameter : a (A) = 9.182591 9.188989 Cell parameter : b (A) = 9.173518 9.182662 Cell parameter : c (A) = 9.187463 9.192366 Cell angle : alpha (o) = 94.762747 94.764076 Cell angle : beta (o) = 94.750128 94.765895 Cell angle : gamma (o) = 94.704509 94.726951 Cell volume : (A**3) = 765.514832 767.173955 ** Time : 0.53000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359821 1.355571 Potential energy (eV) = -1541.193474 -1541.053078 Total energy (eV) = -1539.833653 -1539.697507 Temperature (K) = 300.572423 299.633054 Pressure (GPa) = -1.000300 -0.316293 Cell parameter : a (A) = 9.181922 9.188922 Cell parameter : b (A) = 9.172727 9.182569 Cell parameter : c (A) = 9.186984 9.192316 Cell angle : alpha (o) = 94.765446 94.764089 Cell angle : beta (o) = 94.752397 94.765768 Cell angle : gamma (o) = 94.703875 94.726733 Cell volume : (A**3) = 765.347848 767.156728 ** Time : 0.53500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356095 1.355576 Potential energy (eV) = -1541.255341 -1541.054969 Total energy (eV) = -1539.899246 -1539.699393 Temperature (K) = 299.748769 299.634135 Pressure (GPa) = -1.018731 -0.322932 Cell parameter : a (A) = 9.181068 9.188849 Cell parameter : b (A) = 9.172116 9.182471 Cell parameter : c (A) = 9.186345 9.192260 Cell angle : alpha (o) = 94.768005 94.764125 Cell angle : beta (o) = 94.754158 94.765660 Cell angle : gamma (o) = 94.703635 94.726517 Cell volume : (A**3) = 765.167429 767.138136 ** Time : 0.54000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350136 1.355526 Potential energy (eV) = -1541.169797 -1541.056032 Total energy (eV) = -1539.819661 -1539.700506 Temperature (K) = 298.431754 299.623002 Pressure (GPa) = -0.880061 -0.328162 Cell parameter : a (A) = 9.180218 9.188769 Cell parameter : b (A) = 9.171711 9.182371 Cell parameter : c (A) = 9.185579 9.192198 Cell angle : alpha (o) = 94.768987 94.764170 Cell angle : beta (o) = 94.754221 94.765554 Cell angle : gamma (o) = 94.704633 94.726314 Cell volume : (A**3) = 764.996567 767.118307 ** Time : 0.54500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355290 1.355524 Potential energy (eV) = -1541.096921 -1541.056407 Total energy (eV) = -1539.741631 -1539.700883 Temperature (K) = 299.570890 299.622524 Pressure (GPa) = -0.690084 -0.331542 Cell parameter : a (A) = 9.179593 9.188685 Cell parameter : b (A) = 9.171391 9.182270 Cell parameter : c (A) = 9.184813 9.192130 Cell angle : alpha (o) = 94.767673 94.764202 Cell angle : beta (o) = 94.752149 94.765431 Cell angle : gamma (o) = 94.705941 94.726127 Cell volume : (A**3) = 764.856600 767.097557 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348616 1.355461 Potential energy (eV) = -1541.038707 -1541.056246 Total energy (eV) = -1539.690091 -1539.700785 Temperature (K) = 298.095722 299.608644 Pressure (GPa) = -0.520484 -0.333306 Cell parameter : a (A) = 9.179273 9.188599 Cell parameter : b (A) = 9.170989 9.182168 Cell parameter : c (A) = 9.184146 9.192058 Cell angle : alpha (o) = 94.764476 94.764205 Cell angle : beta (o) = 94.748832 94.765280 Cell angle : gamma (o) = 94.706605 94.725950 Cell volume : (A**3) = 764.748062 767.076198 ** Time : 0.55500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.341872 1.355338 Potential energy (eV) = -1540.783644 -1541.053790 Total energy (eV) = -1539.441772 -1539.698452 Temperature (K) = 296.604986 299.581584 Pressure (GPa) = -0.295526 -0.332998 Cell parameter : a (A) = 9.179241 9.188515 Cell parameter : b (A) = 9.170547 9.182063 Cell parameter : c (A) = 9.183627 9.191982 Cell angle : alpha (o) = 94.760561 94.764172 Cell angle : beta (o) = 94.745860 94.765105 Cell angle : gamma (o) = 94.707106 94.725780 Cell volume : (A**3) = 764.673005 767.054548 ** Time : 0.56000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358636 1.355368 Potential energy (eV) = -1540.652742 -1541.050209 Total energy (eV) = -1539.294105 -1539.694842 Temperature (K) = 300.310571 299.588093 Pressure (GPa) = -0.057943 -0.330556 Cell parameter : a (A) = 9.179433 9.188434 Cell parameter : b (A) = 9.170293 9.181958 Cell parameter : c (A) = 9.183246 9.191904 Cell angle : alpha (o) = 94.757180 94.764110 Cell angle : beta (o) = 94.744245 94.764919 Cell angle : gamma (o) = 94.708409 94.725625 Cell volume : (A**3) = 764.640632 767.032995 ** Time : 0.56500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360942 1.355417 Potential energy (eV) = -1540.773390 -1541.047760 Total energy (eV) = -1539.412448 -1539.692343 Temperature (K) = 300.820153 299.598996 Pressure (GPa) = 0.091907 -0.326817 Cell parameter : a (A) = 9.179662 9.188356 Cell parameter : b (A) = 9.170388 9.181856 Cell parameter : c (A) = 9.182940 9.191824 Cell angle : alpha (o) = 94.755099 94.764030 Cell angle : beta (o) = 94.743538 94.764729 Cell angle : gamma (o) = 94.710202 94.725489 Cell volume : (A**3) = 764.643416 767.011848 ** Time : 0.57000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353271 1.355398 Potential energy (eV) = -1540.772182 -1541.045342 Total energy (eV) = -1539.418911 -1539.689944 Temperature (K) = 299.124612 299.594835 Pressure (GPa) = 0.216541 -0.322039 Cell parameter : a (A) = 9.179749 9.188281 Cell parameter : b (A) = 9.170813 9.181759 Cell parameter : c (A) = 9.182736 9.191745 Cell angle : alpha (o) = 94.754336 94.763945 Cell angle : beta (o) = 94.743074 94.764539 Cell angle : gamma (o) = 94.711277 94.725364 Cell volume : (A**3) = 764.669347 766.991300 ** Time : 0.57500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360757 1.355445 Potential energy (eV) = -1540.773603 -1541.042979 Total energy (eV) = -1539.412846 -1539.687534 Temperature (K) = 300.779294 299.605135 Pressure (GPa) = 0.330763 -0.316343 Cell parameter : a (A) = 9.179702 9.188206 Cell parameter : b (A) = 9.171452 9.181669 Cell parameter : c (A) = 9.182736 9.191666 Cell angle : alpha (o) = 94.754723 94.763865 Cell angle : beta (o) = 94.743514 94.764357 Cell angle : gamma (o) = 94.711485 94.725243 Cell volume : (A**3) = 764.717382 766.971527 ** Time : 0.58000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364038 1.355519 Potential energy (eV) = -1540.923459 -1541.041949 Total energy (eV) = -1539.559421 -1539.686430 Temperature (K) = 301.504539 299.621509 Pressure (GPa) = 0.349188 -0.310580 Cell parameter : a (A) = 9.179646 9.188132 Cell parameter : b (A) = 9.172083 9.181587 Cell parameter : c (A) = 9.182955 9.191591 Cell angle : alpha (o) = 94.756107 94.763798 Cell angle : beta (o) = 94.745775 94.764196 Cell angle : gamma (o) = 94.711601 94.725126 Cell volume : (A**3) = 764.779043 766.952626 ** Time : 0.58500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358221 1.355542 Potential energy (eV) = -1541.023019 -1541.041787 Total energy (eV) = -1539.664799 -1539.686245 Temperature (K) = 300.218649 299.626613 Pressure (GPa) = 0.261977 -0.305664 Cell parameter : a (A) = 9.179684 9.188060 Cell parameter : b (A) = 9.172479 9.181509 Cell parameter : c (A) = 9.183278 9.191520 Cell angle : alpha (o) = 94.758181 94.763750 Cell angle : beta (o) = 94.749569 94.764071 Cell angle : gamma (o) = 94.711682 94.725011 Cell volume : (A**3) = 764.834816 766.934525 ** Time : 0.59000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357153 1.355556 Potential energy (eV) = -1541.039075 -1541.041764 Total energy (eV) = -1539.681923 -1539.686209 Temperature (K) = 299.982566 299.629629 Pressure (GPa) = 0.151190 -0.301778 Cell parameter : a (A) = 9.179829 9.187990 Cell parameter : b (A) = 9.172631 9.181434 Cell parameter : c (A) = 9.183521 9.191452 Cell angle : alpha (o) = 94.760389 94.763721 Cell angle : beta (o) = 94.753721 94.763984 Cell angle : gamma (o) = 94.711824 94.724899 Cell volume : (A**3) = 764.871917 766.917045 ** Time : 0.59500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357657 1.355573 Potential energy (eV) = -1541.070517 -1541.042006 Total energy (eV) = -1539.712860 -1539.686432 Temperature (K) = 300.094160 299.633533 Pressure (GPa) = 0.082783 -0.298538 Cell parameter : a (A) = 9.180029 9.187924 Cell parameter : b (A) = 9.172756 9.181361 Cell parameter : c (A) = 9.183537 9.191386 Cell angle : alpha (o) = 94.762034 94.763707 Cell angle : beta (o) = 94.756876 94.763924 Cell angle : gamma (o) = 94.713364 94.724802 Cell volume : (A**3) = 764.892539 766.900033 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355655 1.355574 Potential energy (eV) = -1541.071370 -1541.042251 Total energy (eV) = -1539.715715 -1539.686676 Temperature (K) = 299.651498 299.633682 Pressure (GPa) = 0.028902 -0.295805 Cell parameter : a (A) = 9.180193 9.187859 Cell parameter : b (A) = 9.173040 9.181291 Cell parameter : c (A) = 9.183303 9.191318 Cell angle : alpha (o) = 94.762918 94.763700 Cell angle : beta (o) = 94.758200 94.763876 Cell angle : gamma (o) = 94.717271 94.724739 Cell volume : (A**3) = 764.903063 766.883391 ** Time : 0.60500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359304 1.355605 Potential energy (eV) = -1541.092734 -1541.042668 Total energy (eV) = -1539.733430 -1539.687063 Temperature (K) = 300.458171 299.640496 Pressure (GPa) = -0.021989 -0.293542 Cell parameter : a (A) = 9.180243 9.187796 Cell parameter : b (A) = 9.173466 9.181227 Cell parameter : c (A) = 9.182923 9.191249 Cell angle : alpha (o) = 94.764004 94.763703 Cell angle : beta (o) = 94.758298 94.763830 Cell angle : gamma (o) = 94.722294 94.724719 Cell volume : (A**3) = 764.903505 766.867028 ** Time : 0.61000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355366 1.355603 Potential energy (eV) = -1541.135312 -1541.043427 Total energy (eV) = -1539.779946 -1539.687824 Temperature (K) = 299.587773 299.640064 Pressure (GPa) = 0.036201 -0.290840 Cell parameter : a (A) = 9.180196 9.187734 Cell parameter : b (A) = 9.173943 9.181167 Cell parameter : c (A) = 9.182569 9.191178 Cell angle : alpha (o) = 94.766341 94.763725 Cell angle : beta (o) = 94.758919 94.763790 Cell angle : gamma (o) = 94.725995 94.724730 Cell volume : (A**3) = 764.901881 766.850921 ** Time : 0.61500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348200 1.355543 Potential energy (eV) = -1541.024781 -1541.043276 Total energy (eV) = -1539.676580 -1539.687733 Temperature (K) = 298.003809 299.626761 Pressure (GPa) = 0.223196 -0.286653 Cell parameter : a (A) = 9.180187 9.187673 Cell parameter : b (A) = 9.174451 9.181112 Cell parameter : c (A) = 9.182408 9.191107 Cell angle : alpha (o) = 94.769474 94.763771 Cell angle : beta (o) = 94.761040 94.763768 Cell angle : gamma (o) = 94.727096 94.724749 Cell volume : (A**3) = 764.922274 766.835241 ** Time : 0.62000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360394 1.355582 Potential energy (eV) = -1540.958050 -1541.042588 Total energy (eV) = -1539.597657 -1539.687006 Temperature (K) = 300.698965 299.635408 Pressure (GPa) = 0.350142 -0.281498 Cell parameter : a (A) = 9.180307 9.187613 Cell parameter : b (A) = 9.174956 9.181063 Cell parameter : c (A) = 9.182462 9.191037 Cell angle : alpha (o) = 94.771734 94.763836 Cell angle : beta (o) = 94.763586 94.763766 Cell angle : gamma (o) = 94.726083 94.724760 Cell volume : (A**3) = 764.974205 766.820232 ** Time : 0.62500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368141 1.355682 Potential energy (eV) = -1541.165940 -1541.043575 Total energy (eV) = -1539.797799 -1539.687893 Temperature (K) = 302.411431 299.657616 Pressure (GPa) = 0.323933 -0.276633 Cell parameter : a (A) = 9.180510 9.187556 Cell parameter : b (A) = 9.175400 9.181017 Cell parameter : c (A) = 9.182545 9.190969 Cell angle : alpha (o) = 94.772039 94.763901 Cell angle : beta (o) = 94.764374 94.763771 Cell angle : gamma (o) = 94.724783 94.724760 Cell volume : (A**3) = 765.035210 766.805952 ** Time : 0.63000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351979 1.355653 Potential energy (eV) = -1541.255786 -1541.045259 Total energy (eV) = -1539.903807 -1539.689606 Temperature (K) = 298.839036 299.651120 Pressure (GPa) = 0.321589 -0.271865 Cell parameter : a (A) = 9.180765 9.187502 Cell parameter : b (A) = 9.175842 9.180976 Cell parameter : c (A) = 9.182476 9.190902 Cell angle : alpha (o) = 94.770878 94.763957 Cell angle : beta (o) = 94.762315 94.763759 Cell angle : gamma (o) = 94.725462 94.724765 Cell volume : (A**3) = 765.090705 766.792339 ** Time : 0.63500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348377 1.355596 Potential energy (eV) = -1541.077877 -1541.045516 Total energy (eV) = -1539.729499 -1539.689920 Temperature (K) = 298.042857 299.638456 Pressure (GPa) = 0.391507 -0.266620 Cell parameter : a (A) = 9.181119 9.187452 Cell parameter : b (A) = 9.176395 9.180940 Cell parameter : c (A) = 9.182292 9.190834 Cell angle : alpha (o) = 94.769488 94.764000 Cell angle : beta (o) = 94.758365 94.763717 Cell angle : gamma (o) = 94.729111 94.724800 Cell volume : (A**3) = 765.153077 766.779431 ** Time : 0.64000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367156 1.355686 Potential energy (eV) = -1541.117677 -1541.046080 Total energy (eV) = -1539.750521 -1539.690394 Temperature (K) = 302.193781 299.658420 Pressure (GPa) = 0.362409 -0.261681 Cell parameter : a (A) = 9.181515 9.187406 Cell parameter : b (A) = 9.176994 9.180909 Cell parameter : c (A) = 9.182141 9.190766 Cell angle : alpha (o) = 94.769096 94.764040 Cell angle : beta (o) = 94.754858 94.763648 Cell angle : gamma (o) = 94.733964 94.724871 Cell volume : (A**3) = 765.222365 766.767267 ** Time : 0.64500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359888 1.355719 Potential energy (eV) = -1541.317979 -1541.048188 Total energy (eV) = -1539.958091 -1539.692469 Temperature (K) = 300.587209 299.665620 Pressure (GPa) = 0.239678 -0.257776 Cell parameter : a (A) = 9.181786 9.187362 Cell parameter : b (A) = 9.177454 9.180883 Cell parameter : c (A) = 9.182094 9.190699 Cell angle : alpha (o) = 94.769907 94.764085 Cell angle : beta (o) = 94.753648 94.763570 Cell angle : gamma (o) = 94.736754 94.724963 Cell volume : (A**3) = 765.276490 766.755710 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340153 1.355599 Potential energy (eV) = -1541.165477 -1541.049090 Total energy (eV) = -1539.825324 -1539.693491 Temperature (K) = 296.225074 299.639154 Pressure (GPa) = 0.199150 -0.254249 Cell parameter : a (A) = 9.181913 9.187320 Cell parameter : b (A) = 9.177785 9.180859 Cell parameter : c (A) = 9.182108 9.190633 Cell angle : alpha (o) = 94.770947 94.764138 Cell angle : beta (o) = 94.754226 94.763498 Cell angle : gamma (o) = 94.736622 94.725053 Cell volume : (A**3) = 765.313976 766.744620 ** Time : 0.65500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349041 1.355549 Potential energy (eV) = -1540.877169 -1541.047778 Total energy (eV) = -1539.528127 -1539.692229 Temperature (K) = 298.189706 299.628089 Pressure (GPa) = 0.206853 -0.250717 Cell parameter : a (A) = 9.181982 9.187280 Cell parameter : b (A) = 9.178144 9.180838 Cell parameter : c (A) = 9.182096 9.190567 Cell angle : alpha (o) = 94.770997 94.764191 Cell angle : beta (o) = 94.754222 94.763428 Cell angle : gamma (o) = 94.735285 94.725131 Cell volume : (A**3) = 765.350293 766.733977 ** Time : 0.66000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367836 1.355642 Potential energy (eV) = -1540.957231 -1541.047092 Total energy (eV) = -1539.589396 -1539.691450 Temperature (K) = 302.343923 299.648664 Pressure (GPa) = 0.142706 -0.247726 Cell parameter : a (A) = 9.181990 9.187239 Cell parameter : b (A) = 9.178569 9.180821 Cell parameter : c (A) = 9.181974 9.190502 Cell angle : alpha (o) = 94.769426 94.764230 Cell angle : beta (o) = 94.751394 94.763336 Cell angle : gamma (o) = 94.734378 94.725201 Cell volume : (A**3) = 765.382700 766.723740 ** Time : 0.66500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363532 1.355701 Potential energy (eV) = -1541.173842 -1541.048045 Total energy (eV) = -1539.810310 -1539.692343 Temperature (K) = 301.392579 299.661776 Pressure (GPa) = 0.098418 -0.245117 Cell parameter : a (A) = 9.181959 9.187200 Cell parameter : b (A) = 9.178960 9.180807 Cell parameter : c (A) = 9.181730 9.190436 Cell angle : alpha (o) = 94.766331 94.764246 Cell angle : beta (o) = 94.745773 94.763204 Cell angle : gamma (o) = 94.734386 94.725270 Cell volume : (A**3) = 765.402985 766.713809 ** Time : 0.67000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357273 1.355713 Potential energy (eV) = -1541.237202 -1541.049456 Total energy (eV) = -1539.879929 -1539.693743 Temperature (K) = 300.009208 299.664369 Pressure (GPa) = 0.155102 -0.242124 Cell parameter : a (A) = 9.182064 9.187161 Cell parameter : b (A) = 9.179234 9.180795 Cell parameter : c (A) = 9.181458 9.190369 Cell angle : alpha (o) = 94.762022 94.764229 Cell angle : beta (o) = 94.739231 94.763025 Cell angle : gamma (o) = 94.735510 94.725347 Cell volume : (A**3) = 765.423795 766.704182 ** Time : 0.67500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358946 1.355737 Potential energy (eV) = -1541.269783 -1541.051088 Total energy (eV) = -1539.910838 -1539.695351 Temperature (K) = 300.378913 299.669662 Pressure (GPa) = 0.228019 -0.238631 Cell parameter : a (A) = 9.182382 9.187126 Cell parameter : b (A) = 9.179335 9.180784 Cell parameter : c (A) = 9.181323 9.190302 Cell angle : alpha (o) = 94.757261 94.764178 Cell angle : beta (o) = 94.734114 94.762811 Cell angle : gamma (o) = 94.737068 94.725433 Cell volume : (A**3) = 765.457534 766.694948 ** Time : 0.68000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357738 1.355752 Potential energy (eV) = -1541.314649 -1541.053026 Total energy (eV) = -1539.956911 -1539.697275 Temperature (K) = 300.111893 299.672913 Pressure (GPa) = 0.265504 -0.234910 Cell parameter : a (A) = 9.182744 9.187094 Cell parameter : b (A) = 9.179262 9.180773 Cell parameter : c (A) = 9.181472 9.190237 Cell angle : alpha (o) = 94.753483 94.764099 Cell angle : beta (o) = 94.731930 94.762584 Cell angle : gamma (o) = 94.737304 94.725521 Cell volume : (A**3) = 765.501095 766.686169 ** Time : 0.68500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355652 1.355751 Potential energy (eV) = -1541.320691 -1541.054980 Total energy (eV) = -1539.965039 -1539.699229 Temperature (K) = 299.650921 299.672753 Pressure (GPa) = 0.314408 -0.230885 Cell parameter : a (A) = 9.182962 9.187064 Cell parameter : b (A) = 9.179176 9.180761 Cell parameter : c (A) = 9.181902 9.190177 Cell angle : alpha (o) = 94.751944 94.764010 Cell angle : beta (o) = 94.732223 94.762363 Cell angle : gamma (o) = 94.735741 94.725595 Cell volume : (A**3) = 765.551492 766.677887 ** Time : 0.69000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350134 1.355710 Potential energy (eV) = -1541.256479 -1541.056440 Total energy (eV) = -1539.906345 -1539.700730 Temperature (K) = 298.431174 299.663756 Pressure (GPa) = 0.378231 -0.226453 Cell parameter : a (A) = 9.183004 9.187034 Cell parameter : b (A) = 9.179329 9.180751 Cell parameter : c (A) = 9.182437 9.190120 Cell angle : alpha (o) = 94.752819 94.763929 Cell angle : beta (o) = 94.733023 94.762150 Cell angle : gamma (o) = 94.734020 94.725656 Cell volume : (A**3) = 765.612348 766.670166 ** Time : 0.69500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348735 1.355660 Potential energy (eV) = -1541.096440 -1541.056728 Total energy (eV) = -1539.747705 -1539.701068 Temperature (K) = 298.121867 299.652663 Pressure (GPa) = 0.392651 -0.221979 Cell parameter : a (A) = 9.182951 9.187005 Cell parameter : b (A) = 9.179801 9.180744 Cell parameter : c (A) = 9.182864 9.190068 Cell angle : alpha (o) = 94.754985 94.763865 Cell angle : beta (o) = 94.732369 94.761936 Cell angle : gamma (o) = 94.733431 94.725712 Cell volume : (A**3) = 765.681692 766.663054 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361623 1.355703 Potential energy (eV) = -1541.067979 -1541.056808 Total energy (eV) = -1539.706357 -1539.701106 Temperature (K) = 300.970663 299.662077 Pressure (GPa) = 0.299799 -0.218234 Cell parameter : a (A) = 9.182918 9.186976 Cell parameter : b (A) = 9.180392 9.180742 Cell parameter : c (A) = 9.183051 9.190018 Cell angle : alpha (o) = 94.756455 94.763812 Cell angle : beta (o) = 94.729441 94.761704 Cell angle : gamma (o) = 94.733633 94.725769 Cell volume : (A**3) = 765.745370 766.656500 ** Time : 0.70500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363136 1.355755 Potential energy (eV) = -1541.233515 -1541.058061 Total energy (eV) = -1539.870380 -1539.702306 Temperature (K) = 301.305082 299.673730 Pressure (GPa) = 0.148800 -0.215619 Cell parameter : a (A) = 9.182971 9.186947 Cell parameter : b (A) = 9.180805 9.180742 Cell parameter : c (A) = 9.183000 9.189968 Cell angle : alpha (o) = 94.755608 94.763754 Cell angle : beta (o) = 94.725024 94.761443 Cell angle : gamma (o) = 94.733621 94.725824 Cell volume : (A**3) = 765.786380 766.650328 ** Time : 0.71000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348751 1.355706 Potential energy (eV) = -1541.226076 -1541.059245 Total energy (eV) = -1539.877325 -1539.703539 Temperature (K) = 298.125599 299.662828 Pressure (GPa) = 0.025268 -0.213918 Cell parameter : a (A) = 9.183086 9.186920 Cell parameter : b (A) = 9.180885 9.180743 Cell parameter : c (A) = 9.182884 9.189918 Cell angle : alpha (o) = 94.752713 94.763676 Cell angle : beta (o) = 94.721320 94.761161 Cell angle : gamma (o) = 94.732501 94.725872 Cell volume : (A**3) = 765.802459 766.644358 ** Time : 0.71500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.344552 1.355628 Potential energy (eV) = -1541.002296 -1541.058846 Total energy (eV) = -1539.657744 -1539.703218 Temperature (K) = 297.197305 299.645586 Pressure (GPa) = -0.118351 -0.213251 Cell parameter : a (A) = 9.183177 9.186894 Cell parameter : b (A) = 9.180641 9.180742 Cell parameter : c (A) = 9.182869 9.189869 Cell angle : alpha (o) = 94.749571 94.763578 Cell angle : beta (o) = 94.720315 94.760875 Cell angle : gamma (o) = 94.730009 94.725900 Cell volume : (A**3) = 765.796544 766.638429 ** Time : 0.72000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351567 1.355600 Potential energy (eV) = -1540.841437 -1541.057337 Total energy (eV) = -1539.489871 -1539.701737 Temperature (K) = 298.747933 299.639352 Pressure (GPa) = -0.347238 -0.214192 Cell parameter : a (A) = 9.183109 9.186868 Cell parameter : b (A) = 9.180165 9.180738 Cell parameter : c (A) = 9.182925 9.189821 Cell angle : alpha (o) = 94.748272 94.763471 Cell angle : beta (o) = 94.722241 94.760607 Cell angle : gamma (o) = 94.727119 94.725909 Cell volume : (A**3) = 765.758459 766.632318 ** Time : 0.72500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350342 1.355564 Potential energy (eV) = -1540.755063 -1541.055252 Total energy (eV) = -1539.404721 -1539.699688 Temperature (K) = 298.477208 299.631338 Pressure (GPa) = -0.602817 -0.216895 Cell parameter : a (A) = 9.182768 9.186839 Cell parameter : b (A) = 9.179618 9.180731 Cell parameter : c (A) = 9.182863 9.189773 Cell angle : alpha (o) = 94.749656 94.763376 Cell angle : beta (o) = 94.724963 94.760361 Cell angle : gamma (o) = 94.725396 94.725905 Cell volume : (A**3) = 765.676399 766.625725 ** Time : 0.73000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347752 1.355510 Potential energy (eV) = -1540.595363 -1541.052102 Total energy (eV) = -1539.247611 -1539.696592 Temperature (K) = 297.904696 299.619511 Pressure (GPa) = -0.827953 -0.221116 Cell parameter : a (A) = 9.182136 9.186807 Cell parameter : b (A) = 9.179142 9.180720 Cell parameter : c (A) = 9.182528 9.189723 Cell angle : alpha (o) = 94.752745 94.763303 Cell angle : beta (o) = 94.725878 94.760125 Cell angle : gamma (o) = 94.725234 94.725901 Cell volume : (A**3) = 765.551394 766.618367 ** Time : 0.73500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360412 1.355543 Potential energy (eV) = -1540.536295 -1541.048593 Total energy (eV) = -1539.175883 -1539.693050 Temperature (K) = 300.703131 299.626883 Pressure (GPa) = -1.021118 -0.226605 Cell parameter : a (A) = 9.181274 9.186769 Cell parameter : b (A) = 9.178743 9.180706 Cell parameter : c (A) = 9.181876 9.189670 Cell angle : alpha (o) = 94.755964 94.763253 Cell angle : beta (o) = 94.724416 94.759882 Cell angle : gamma (o) = 94.725889 94.725901 Cell volume : (A**3) = 765.388906 766.610003 ** Time : 0.74000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367086 1.355621 Potential energy (eV) = -1540.729018 -1541.046434 Total energy (eV) = -1539.361932 -1539.690813 Temperature (K) = 302.178333 299.644122 Pressure (GPa) = -1.106679 -0.232607 Cell parameter : a (A) = 9.180283 9.186726 Cell parameter : b (A) = 9.178313 9.180690 Cell parameter : c (A) = 9.181028 9.189612 Cell angle : alpha (o) = 94.758162 94.763219 Cell angle : beta (o) = 94.722176 94.759627 Cell angle : gamma (o) = 94.726403 94.725904 Cell volume : (A**3) = 765.199148 766.600470 ** Time : 0.74500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358076 1.355638 Potential energy (eV) = -1540.857704 -1541.045167 Total energy (eV) = -1539.499628 -1539.689529 Temperature (K) = 300.186621 299.647763 Pressure (GPa) = -1.010446 -0.237885 Cell parameter : a (A) = 9.179309 9.186676 Cell parameter : b (A) = 9.177782 9.180671 Cell parameter : c (A) = 9.180228 9.189549 Cell angle : alpha (o) = 94.758515 94.763187 Cell angle : beta (o) = 94.720645 94.759366 Cell angle : gamma (o) = 94.726089 94.725905 Cell volume : (A**3) = 765.008885 766.589789 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359660 1.355665 Potential energy (eV) = -1540.886645 -1541.044110 Total energy (eV) = -1539.526985 -1539.688446 Temperature (K) = 300.536791 299.653690 Pressure (GPa) = -0.829249 -0.241878 Cell parameter : a (A) = 9.178509 9.186621 Cell parameter : b (A) = 9.177154 9.180647 Cell parameter : c (A) = 9.179640 9.189483 Cell angle : alpha (o) = 94.756874 94.763145 Cell angle : beta (o) = 94.719862 94.759102 Cell angle : gamma (o) = 94.725209 94.725901 Cell volume : (A**3) = 764.844896 766.578156 ** Time : 0.75500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362836 1.355712 Potential energy (eV) = -1541.010397 -1541.043887 Total energy (eV) = -1539.647561 -1539.688175 Temperature (K) = 301.238858 299.664188 Pressure (GPa) = -0.699966 -0.244954 Cell parameter : a (A) = 9.177950 9.186564 Cell parameter : b (A) = 9.176437 9.180619 Cell parameter : c (A) = 9.179248 9.189415 Cell angle : alpha (o) = 94.754510 94.763088 Cell angle : beta (o) = 94.719376 94.758839 Cell angle : gamma (o) = 94.724804 94.725893 Cell volume : (A**3) = 764.709839 766.565783 ** Time : 0.76000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356057 1.355714 Potential energy (eV) = -1541.076473 -1541.044102 Total energy (eV) = -1539.720415 -1539.688387 Temperature (K) = 299.740455 299.664690 Pressure (GPa) = -0.615056 -0.247426 Cell parameter : a (A) = 9.177607 9.186505 Cell parameter : b (A) = 9.175680 9.180587 Cell parameter : c (A) = 9.178942 9.189346 Cell angle : alpha (o) = 94.753361 94.763024 Cell angle : beta (o) = 94.719436 94.758580 Cell angle : gamma (o) = 94.725355 94.725890 Cell volume : (A**3) = 764.593375 766.552807 ** Time : 0.76500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355399 1.355712 Potential energy (eV) = -1541.052018 -1541.044153 Total energy (eV) = -1539.696619 -1539.688441 Temperature (K) = 299.595021 299.664234 Pressure (GPa) = -0.569662 -0.249565 Cell parameter : a (A) = 9.177403 9.186446 Cell parameter : b (A) = 9.174966 9.180550 Cell parameter : c (A) = 9.178654 9.189276 Cell angle : alpha (o) = 94.754291 94.762967 Cell angle : beta (o) = 94.720860 94.758333 Cell angle : gamma (o) = 94.725807 94.725889 Cell volume : (A**3) = 764.489489 766.539321 ** Time : 0.77000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353911 1.355701 Potential energy (eV) = -1541.035215 -1541.044095 Total energy (eV) = -1539.681304 -1539.688395 Temperature (K) = 299.266179 299.661650 Pressure (GPa) = -0.592437 -0.251825 Cell parameter : a (A) = 9.177174 9.186385 Cell parameter : b (A) = 9.174285 9.180509 Cell parameter : c (A) = 9.178406 9.189205 Cell angle : alpha (o) = 94.756779 94.762927 Cell angle : beta (o) = 94.724006 94.758111 Cell angle : gamma (o) = 94.724536 94.725881 Cell volume : (A**3) = 764.387755 766.525350 ** Time : 0.77500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345941 1.355638 Potential energy (eV) = -1540.905097 -1541.043198 Total energy (eV) = -1539.559156 -1539.687561 Temperature (K) = 297.504501 299.647733 Pressure (GPa) = -0.566081 -0.253887 Cell parameter : a (A) = 9.176796 9.186323 Cell parameter : b (A) = 9.173588 9.180465 Cell parameter : c (A) = 9.178281 9.189135 Cell angle : alpha (o) = 94.759593 94.762905 Cell angle : beta (o) = 94.728075 94.757917 Cell angle : gamma (o) = 94.721178 94.725850 Cell volume : (A**3) = 764.283475 766.510886 ** Time : 0.78000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349432 1.355598 Potential energy (eV) = -1540.704355 -1541.041026 Total energy (eV) = -1539.354923 -1539.685429 Temperature (K) = 298.275995 299.638939 Pressure (GPa) = -0.393603 -0.254811 Cell parameter : a (A) = 9.176376 9.186260 Cell parameter : b (A) = 9.172945 9.180417 Cell parameter : c (A) = 9.178309 9.189066 Cell angle : alpha (o) = 94.761386 94.762895 Cell angle : beta (o) = 94.731494 94.757747 Cell angle : gamma (o) = 94.717322 94.725796 Cell volume : (A**3) = 764.195576 766.496044 ** Time : 0.78500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364042 1.355652 Potential energy (eV) = -1540.723862 -1541.039006 Total energy (eV) = -1539.359820 -1539.683355 Temperature (K) = 301.505387 299.650828 Pressure (GPa) = -0.183176 -0.254372 Cell parameter : a (A) = 9.176120 9.186195 Cell parameter : b (A) = 9.172490 9.180366 Cell parameter : c (A) = 9.178389 9.188998 Cell angle : alpha (o) = 94.761411 94.762886 Cell angle : beta (o) = 94.732988 94.757590 Cell angle : gamma (o) = 94.715377 94.725729 Cell volume : (A**3) = 764.143534 766.481060 ** Time : 0.79000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363053 1.355699 Potential energy (eV) = -1540.905556 -1541.038162 Total energy (eV) = -1539.542503 -1539.682463 Temperature (K) = 301.286717 299.661181 Pressure (GPa) = -0.018666 -0.252887 Cell parameter : a (A) = 9.176086 9.186131 Cell parameter : b (A) = 9.172235 9.180315 Cell parameter : c (A) = 9.178451 9.188931 Cell angle : alpha (o) = 94.760574 94.762871 Cell angle : beta (o) = 94.732956 94.757434 Cell angle : gamma (o) = 94.716308 94.725670 Cell volume : (A**3) = 764.124518 766.466145 ** Time : 0.79500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356649 1.355705 Potential energy (eV) = -1540.957244 -1541.037653 Total energy (eV) = -1539.600595 -1539.681948 Temperature (K) = 299.871289 299.662503 Pressure (GPa) = 0.181921 -0.250148 Cell parameter : a (A) = 9.176256 9.186069 Cell parameter : b (A) = 9.172121 9.180263 Cell parameter : c (A) = 9.178576 9.188866 Cell angle : alpha (o) = 94.760673 94.762858 Cell angle : beta (o) = 94.733097 94.757281 Cell angle : gamma (o) = 94.718996 94.725628 Cell volume : (A**3) = 764.136154 766.451491 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364528 1.355760 Potential energy (eV) = -1541.031726 -1541.037616 Total energy (eV) = -1539.667197 -1539.681856 Temperature (K) = 301.612864 299.674693 Pressure (GPa) = 0.397189 -0.246086 Cell parameter : a (A) = 9.176670 9.186010 Cell parameter : b (A) = 9.172150 9.180212 Cell parameter : c (A) = 9.178824 9.188803 Cell angle : alpha (o) = 94.762412 94.762855 Cell angle : beta (o) = 94.734491 94.757138 Cell angle : gamma (o) = 94.722034 94.725605 Cell volume : (A**3) = 764.186231 766.437333 ** Time : 0.80500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369090 1.355842 Potential energy (eV) = -1541.265925 -1541.039034 Total energy (eV) = -1539.896835 -1539.683191 Temperature (K) = 302.621233 299.692994 Pressure (GPa) = 0.474451 -0.241585 Cell parameter : a (A) = 9.177255 9.185956 Cell parameter : b (A) = 9.172305 9.180163 Cell parameter : c (A) = 9.179149 9.188743 Cell angle : alpha (o) = 94.765159 94.762869 Cell angle : beta (o) = 94.737082 94.757014 Cell angle : gamma (o) = 94.724831 94.725600 Cell volume : (A**3) = 764.264944 766.423840 ** Time : 0.81000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363909 1.355892 Potential energy (eV) = -1541.480632 -1541.041760 Total energy (eV) = -1540.116724 -1539.685867 Temperature (K) = 301.475919 299.704000 Pressure (GPa) = 0.432027 -0.237402 Cell parameter : a (A) = 9.177784 9.185905 Cell parameter : b (A) = 9.172510 9.180116 Cell parameter : c (A) = 9.179521 9.188686 Cell angle : alpha (o) = 94.768262 94.762902 Cell angle : beta (o) = 94.740435 94.756911 Cell angle : gamma (o) = 94.727588 94.725613 Cell volume : (A**3) = 764.345845 766.411013 ** Time : 0.81500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357035 1.355899 Potential energy (eV) = -1541.557673 -1541.044925 Total energy (eV) = -1540.200638 -1539.689026 Temperature (K) = 299.956606 299.705549 Pressure (GPa) = 0.408083 -0.233419 Cell parameter : a (A) = 9.178129 9.185858 Cell parameter : b (A) = 9.172781 9.180071 Cell parameter : c (A) = 9.179927 9.188632 Cell angle : alpha (o) = 94.771294 94.762954 Cell angle : beta (o) = 94.743858 94.756831 Cell angle : gamma (o) = 94.730734 94.725644 Cell volume : (A**3) = 764.419323 766.398794 ** Time : 0.82000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354735 1.355892 Potential energy (eV) = -1541.536957 -1541.047925 Total energy (eV) = -1540.182222 -1539.692033 Temperature (K) = 299.448168 299.703980 Pressure (GPa) = 0.398129 -0.229546 Cell parameter : a (A) = 9.178379 9.185812 Cell parameter : b (A) = 9.173189 9.180029 Cell parameter : c (A) = 9.180245 9.188581 Cell angle : alpha (o) = 94.773272 94.763017 Cell angle : beta (o) = 94.745989 94.756765 Cell angle : gamma (o) = 94.734323 94.725697 Cell volume : (A**3) = 764.491196 766.387163 ** Time : 0.82500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355643 1.355891 Potential energy (eV) = -1541.512636 -1541.050741 Total energy (eV) = -1540.156993 -1539.694851 Temperature (K) = 299.648844 299.703646 Pressure (GPa) = 0.284111 -0.226415 Cell parameter : a (A) = 9.178651 9.185769 Cell parameter : b (A) = 9.173652 9.179990 Cell parameter : c (A) = 9.180309 9.188531 Cell angle : alpha (o) = 94.773137 94.763078 Cell angle : beta (o) = 94.745547 94.756697 Cell angle : gamma (o) = 94.737742 94.725770 Cell volume : (A**3) = 764.554345 766.376055 ** Time : 0.83000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354078 1.355880 Potential energy (eV) = -1541.485200 -1541.053359 Total energy (eV) = -1540.131122 -1539.697479 Temperature (K) = 299.303067 299.701233 Pressure (GPa) = 0.087649 -0.224512 Cell parameter : a (A) = 9.178934 9.185728 Cell parameter : b (A) = 9.173956 9.179954 Cell parameter : c (A) = 9.180104 9.188480 Cell angle : alpha (o) = 94.771083 94.763126 Cell angle : beta (o) = 94.742890 94.756614 Cell angle : gamma (o) = 94.740120 94.725856 Cell volume : (A**3) = 764.588980 766.365289 ** Time : 0.83500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350864 1.355850 Potential energy (eV) = -1541.407756 -1541.055481 Total energy (eV) = -1540.056892 -1539.699631 Temperature (K) = 298.592538 299.694594 Pressure (GPa) = -0.046624 -0.223446 Cell parameter : a (A) = 9.179165 9.185688 Cell parameter : b (A) = 9.173996 9.179918 Cell parameter : c (A) = 9.179806 9.188428 Cell angle : alpha (o) = 94.768531 94.763159 Cell angle : beta (o) = 94.740070 94.756515 Cell angle : gamma (o) = 94.741045 94.725947 Cell volume : (A**3) = 764.592199 766.354672 ** Time : 0.84000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347678 1.355801 Potential energy (eV) = -1541.258459 -1541.056689 Total energy (eV) = -1539.910781 -1539.700888 Temperature (K) = 297.888381 299.683843 Pressure (GPa) = -0.101097 -0.222722 Cell parameter : a (A) = 9.179310 9.185650 Cell parameter : b (A) = 9.173845 9.179882 Cell parameter : c (A) = 9.179617 9.188376 Cell angle : alpha (o) = 94.766996 94.763182 Cell angle : beta (o) = 94.739024 94.756411 Cell angle : gamma (o) = 94.740935 94.726037 Cell volume : (A**3) = 764.579212 766.344104 ** Time : 0.84500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353322 1.355786 Potential energy (eV) = -1541.125811 -1541.057098 Total energy (eV) = -1539.772489 -1539.701312 Temperature (K) = 299.135813 299.680600 Pressure (GPa) = -0.178457 -0.222467 Cell parameter : a (A) = 9.179316 9.185613 Cell parameter : b (A) = 9.173631 9.179845 Cell parameter : c (A) = 9.179565 9.188324 Cell angle : alpha (o) = 94.767381 94.763206 Cell angle : beta (o) = 94.739800 94.756313 Cell angle : gamma (o) = 94.741011 94.726125 Cell volume : (A**3) = 764.556043 766.333523 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356286 1.355789 Potential energy (eV) = -1541.121313 -1541.057476 Total energy (eV) = -1539.765027 -1539.701686 Temperature (K) = 299.791132 299.681250 Pressure (GPa) = -0.260630 -0.222702 Cell parameter : a (A) = 9.179118 9.185575 Cell parameter : b (A) = 9.173518 9.179808 Cell parameter : c (A) = 9.179482 9.188272 Cell angle : alpha (o) = 94.769646 94.763244 Cell angle : beta (o) = 94.740589 94.756220 Cell angle : gamma (o) = 94.742971 94.726224 Cell volume : (A**3) = 764.517026 766.322838 ** Time : 0.85500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348900 1.355749 Potential energy (eV) = -1541.042763 -1541.057390 Total energy (eV) = -1539.693864 -1539.701641 Temperature (K) = 298.158343 299.672344 Pressure (GPa) = -0.214766 -0.222669 Cell parameter : a (A) = 9.178800 9.185535 Cell parameter : b (A) = 9.173692 9.179772 Cell parameter : c (A) = 9.179189 9.188219 Cell angle : alpha (o) = 94.772676 94.763299 Cell angle : beta (o) = 94.739574 94.756123 Cell angle : gamma (o) = 94.747743 94.726350 Cell volume : (A**3) = 764.472462 766.312017 ** Time : 0.86000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354755 1.355743 Potential energy (eV) = -1540.925165 -1541.056621 Total energy (eV) = -1539.570410 -1539.700878 Temperature (K) = 299.452516 299.671066 Pressure (GPa) = -0.090114 -0.221906 Cell parameter : a (A) = 9.178594 9.185495 Cell parameter : b (A) = 9.174179 9.179740 Cell parameter : c (A) = 9.178663 9.188163 Cell angle : alpha (o) = 94.774954 94.763367 Cell angle : beta (o) = 94.736498 94.756009 Cell angle : gamma (o) = 94.754416 94.726513 Cell volume : (A**3) = 764.444783 766.301161 ** Time : 0.86500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.367765 1.355813 Potential energy (eV) = -1541.043796 -1541.056547 Total energy (eV) = -1539.676031 -1539.700734 Temperature (K) = 302.328328 299.686426 Pressure (GPa) = -0.062535 -0.220988 Cell parameter : a (A) = 9.178606 9.185455 Cell parameter : b (A) = 9.174725 9.179711 Cell parameter : c (A) = 9.178007 9.188104 Cell angle : alpha (o) = 94.775666 94.763438 Cell angle : beta (o) = 94.732787 94.755874 Cell angle : gamma (o) = 94.760509 94.726710 Cell volume : (A**3) = 764.432965 766.290362 ** Time : 0.87000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362656 1.355852 Potential energy (eV) = -1541.259669 -1541.057714 Total energy (eV) = -1539.897013 -1539.701862 Temperature (K) = 301.199104 299.695120 Pressure (GPa) = -0.079028 -0.220176 Cell parameter : a (A) = 9.178727 9.185416 Cell parameter : b (A) = 9.175072 9.179684 Cell parameter : c (A) = 9.177385 9.188043 Cell angle : alpha (o) = 94.775024 94.763505 Cell angle : beta (o) = 94.730135 94.755726 Cell angle : gamma (o) = 94.764107 94.726925 Cell volume : (A**3) = 764.419781 766.279612 ** Time : 0.87500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348525 1.355810 Potential energy (eV) = -1541.227356 -1541.058684 Total energy (eV) = -1539.878831 -1539.702873 Temperature (K) = 298.075531 299.685865 Pressure (GPa) = 0.018312 -0.218816 Cell parameter : a (A) = 9.178830 9.185379 Cell parameter : b (A) = 9.175234 9.179659 Cell parameter : c (A) = 9.177007 9.187980 Cell angle : alpha (o) = 94.773751 94.763563 Cell angle : beta (o) = 94.729208 94.755575 Cell angle : gamma (o) = 94.765189 94.727143 Cell volume : (A**3) = 764.411628 766.268938 ** Time : 0.88000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353446 1.355797 Potential energy (eV) = -1541.085210 -1541.058834 Total energy (eV) = -1539.731764 -1539.703038 Temperature (K) = 299.163318 299.682896 Pressure (GPa) = 0.187808 -0.216501 Cell parameter : a (A) = 9.178854 9.185341 Cell parameter : b (A) = 9.175371 9.179634 Cell parameter : c (A) = 9.177032 9.187917 Cell angle : alpha (o) = 94.772838 94.763616 Cell angle : beta (o) = 94.729809 94.755429 Cell angle : gamma (o) = 94.764533 94.727356 Cell volume : (A**3) = 764.428340 766.258480 ** Time : 0.88500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360562 1.355824 Potential energy (eV) = -1541.130032 -1541.059237 Total energy (eV) = -1539.769470 -1539.703413 Temperature (K) = 300.736254 299.688847 Pressure (GPa) = 0.310167 -0.213513 Cell parameter : a (A) = 9.178781 9.185304 Cell parameter : b (A) = 9.175614 9.179612 Cell parameter : c (A) = 9.177391 9.187858 Cell angle : alpha (o) = 94.773429 94.763672 Cell angle : beta (o) = 94.731100 94.755291 Cell angle : gamma (o) = 94.762990 94.727557 Cell volume : (A**3) = 764.472117 766.248387 ** Time : 0.89000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353323 1.355810 Potential energy (eV) = -1541.147683 -1541.059733 Total energy (eV) = -1539.794361 -1539.703924 Temperature (K) = 299.136038 299.685741 Pressure (GPa) = 0.387437 -0.210120 Cell parameter : a (A) = 9.178703 9.185267 Cell parameter : b (A) = 9.176043 9.179592 Cell parameter : c (A) = 9.177809 9.187802 Cell angle : alpha (o) = 94.776166 94.763742 Cell angle : beta (o) = 94.732009 94.755160 Cell angle : gamma (o) = 94.761556 94.727748 Cell volume : (A**3) = 764.533451 766.238753 ** Time : 0.89500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351917 1.355788 Potential energy (eV) = -1541.058240 -1541.059725 Total energy (eV) = -1539.706322 -1539.703937 Temperature (K) = 298.825410 299.680935 Pressure (GPa) = 0.397871 -0.206704 Cell parameter : a (A) = 9.178745 9.185231 Cell parameter : b (A) = 9.176666 9.179575 Cell parameter : c (A) = 9.178038 9.187747 Cell angle : alpha (o) = 94.780048 94.763833 Cell angle : beta (o) = 94.731831 94.755030 Cell angle : gamma (o) = 94.760863 94.727933 Cell volume : (A**3) = 764.604204 766.229621 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351727 1.355765 Potential energy (eV) = -1540.978435 -1541.059273 Total energy (eV) = -1539.626708 -1539.703508 Temperature (K) = 298.783430 299.675949 Pressure (GPa) = 0.291307 -0.203920 Cell parameter : a (A) = 9.178883 9.185196 Cell parameter : b (A) = 9.177330 9.179563 Cell parameter : c (A) = 9.178007 9.187693 Cell angle : alpha (o) = 94.782668 94.763937 Cell angle : beta (o) = 94.730520 94.754894 Cell angle : gamma (o) = 94.760395 94.728113 Cell volume : (A**3) = 764.667392 766.220942 ** Time : 0.90500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348535 1.355725 Potential energy (eV) = -1540.850104 -1541.058118 Total energy (eV) = -1539.501570 -1539.702392 Temperature (K) = 298.077688 299.667119 Pressure (GPa) = 0.150068 -0.201954 Cell parameter : a (A) = 9.178992 9.185161 Cell parameter : b (A) = 9.177829 9.179553 Cell parameter : c (A) = 9.177830 9.187638 Cell angle : alpha (o) = 94.782227 94.764038 Cell angle : beta (o) = 94.728801 94.754750 Cell angle : gamma (o) = 94.759352 94.728286 Cell volume : (A**3) = 764.707164 766.212579 ** Time : 0.91000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350903 1.355699 Potential energy (eV) = -1540.709098 -1541.056200 Total energy (eV) = -1539.358195 -1539.700501 Temperature (K) = 298.601190 299.661262 Pressure (GPa) = 0.054531 -0.200540 Cell parameter : a (A) = 9.178999 9.185128 Cell parameter : b (A) = 9.178106 9.179545 Cell parameter : c (A) = 9.177680 9.187584 Cell angle : alpha (o) = 94.779197 94.764122 Cell angle : beta (o) = 94.727508 94.754600 Cell angle : gamma (o) = 94.757801 94.728448 Cell volume : (A**3) = 764.725498 766.204408 ** Time : 0.91500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356360 1.355703 Potential energy (eV) = -1540.660037 -1541.054035 Total energy (eV) = -1539.303677 -1539.698333 Temperature (K) = 299.807339 299.662060 Pressure (GPa) = -0.049940 -0.199716 Cell parameter : a (A) = 9.178887 9.185093 Cell parameter : b (A) = 9.178209 9.179538 Cell parameter : c (A) = 9.177625 9.187529 Cell angle : alpha (o) = 94.775802 94.764186 Cell angle : beta (o) = 94.726770 94.754448 Cell angle : gamma (o) = 94.755810 94.728598 Cell volume : (A**3) = 764.727639 766.196338 ** Time : 0.92000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357173 1.355710 Potential energy (eV) = -1540.682894 -1541.052018 Total energy (eV) = -1539.325721 -1539.696308 Temperature (K) = 299.987180 299.663827 Pressure (GPa) = -0.216591 -0.199813 Cell parameter : a (A) = 9.178668 9.185058 Cell parameter : b (A) = 9.178164 9.179530 Cell parameter : c (A) = 9.177569 9.187475 Cell angle : alpha (o) = 94.774424 94.764241 Cell angle : beta (o) = 94.726225 94.754294 Cell angle : gamma (o) = 94.753462 94.728733 Cell volume : (A**3) = 764.706278 766.188240 ** Time : 0.92500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354330 1.355703 Potential energy (eV) = -1540.670092 -1541.049954 Total energy (eV) = -1539.315762 -1539.694251 Temperature (K) = 299.358779 299.662178 Pressure (GPa) = -0.386737 -0.200837 Cell parameter : a (A) = 9.178425 9.185023 Cell parameter : b (A) = 9.177992 9.179522 Cell parameter : c (A) = 9.177357 9.187420 Cell angle : alpha (o) = 94.776271 94.764306 Cell angle : beta (o) = 94.725931 94.754141 Cell angle : gamma (o) = 94.751823 94.728858 Cell volume : (A**3) = 764.654024 766.179947 ** Time : 0.93000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354257 1.355695 Potential energy (eV) = -1540.630132 -1541.047697 Total energy (eV) = -1539.275875 -1539.692001 Temperature (K) = 299.342573 299.660460 Pressure (GPa) = -0.510376 -0.202522 Cell parameter : a (A) = 9.178227 9.184986 Cell parameter : b (A) = 9.177731 9.179513 Cell parameter : c (A) = 9.176935 9.187364 Cell angle : alpha (o) = 94.780615 94.764394 Cell angle : beta (o) = 94.726454 94.753992 Cell angle : gamma (o) = 94.751393 94.728979 Cell volume : (A**3) = 764.575248 766.171320 ** Time : 0.93500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350005 1.355665 Potential energy (eV) = -1540.557363 -1541.045075 Total energy (eV) = -1539.207357 -1539.689410 Temperature (K) = 298.402754 299.653734 Pressure (GPa) = -0.575267 -0.204541 Cell parameter : a (A) = 9.177983 9.184949 Cell parameter : b (A) = 9.177404 9.179501 Cell parameter : c (A) = 9.176423 9.187306 Cell angle : alpha (o) = 94.785036 94.764504 Cell angle : beta (o) = 94.728086 94.753854 Cell angle : gamma (o) = 94.750304 94.729093 Cell volume : (A**3) = 764.478970 766.162270 ** Time : 0.94000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351713 1.355644 Potential energy (eV) = -1540.419965 -1541.041750 Total energy (eV) = -1539.068252 -1539.686106 Temperature (K) = 298.780190 299.649088 Pressure (GPa) = -0.542783 -0.206367 Cell parameter : a (A) = 9.177546 9.184909 Cell parameter : b (A) = 9.177052 9.179488 Cell parameter : c (A) = 9.176021 9.187246 Cell angle : alpha (o) = 94.787250 94.764625 Cell angle : beta (o) = 94.730514 94.753730 Cell angle : gamma (o) = 94.746680 94.729186 Cell volume : (A**3) = 764.378477 766.152781 ** Time : 0.94500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.370490 1.355722 Potential energy (eV) = -1540.519153 -1541.038984 Total energy (eV) = -1539.148663 -1539.683262 Temperature (K) = 302.930575 299.666450 Pressure (GPa) = -0.425917 -0.207552 Cell parameter : a (A) = 9.176941 9.184867 Cell parameter : b (A) = 9.176765 9.179474 Cell parameter : c (A) = 9.175838 9.187185 Cell angle : alpha (o) = 94.787100 94.764744 Cell angle : beta (o) = 94.733199 94.753621 Cell angle : gamma (o) = 94.742108 94.729255 Cell volume : (A**3) = 764.291431 766.142933 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373634 1.355817 Potential energy (eV) = -1540.885072 -1541.038174 Total energy (eV) = -1539.511438 -1539.682358 Temperature (K) = 303.625566 299.687287 Pressure (GPa) = -0.304213 -0.208078 Cell parameter : a (A) = 9.176369 9.184822 Cell parameter : b (A) = 9.176569 9.179459 Cell parameter : c (A) = 9.175815 9.187125 Cell angle : alpha (o) = 94.786545 94.764859 Cell angle : beta (o) = 94.735732 94.753527 Cell angle : gamma (o) = 94.739556 94.729309 Cell volume : (A**3) = 764.226241 766.132845 ** Time : 0.95500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361393 1.355846 Potential energy (eV) = -1541.112038 -1541.038561 Total energy (eV) = -1539.750645 -1539.682715 Temperature (K) = 300.919822 299.693740 Pressure (GPa) = -0.179503 -0.207940 Cell parameter : a (A) = 9.176007 9.184776 Cell parameter : b (A) = 9.176407 9.179443 Cell parameter : c (A) = 9.175842 9.187066 Cell angle : alpha (o) = 94.787141 94.764976 Cell angle : beta (o) = 94.737845 94.753445 Cell angle : gamma (o) = 94.739136 94.729360 Cell volume : (A**3) = 764.182113 766.122632 ** Time : 0.96000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355293 1.355843 Potential energy (eV) = -1541.130331 -1541.039039 Total energy (eV) = -1539.775038 -1539.683196 Temperature (K) = 299.571523 299.693104 Pressure (GPa) = -0.008880 -0.206909 Cell parameter : a (A) = 9.175913 9.184730 Cell parameter : b (A) = 9.176279 9.179426 Cell parameter : c (A) = 9.175881 9.187008 Cell angle : alpha (o) = 94.788516 94.765098 Cell angle : beta (o) = 94.739394 94.753372 Cell angle : gamma (o) = 94.739274 94.729412 Cell volume : (A**3) = 764.163199 766.112426 ** Time : 0.96500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358659 1.355858 Potential energy (eV) = -1541.136409 -1541.039544 Total energy (eV) = -1539.777749 -1539.683686 Temperature (K) = 300.315653 299.696330 Pressure (GPa) = 0.195851 -0.204818 Cell parameter : a (A) = 9.176045 9.184685 Cell parameter : b (A) = 9.176263 9.179410 Cell parameter : c (A) = 9.175965 9.186951 Cell angle : alpha (o) = 94.789266 94.765223 Cell angle : beta (o) = 94.740615 94.753305 Cell angle : gamma (o) = 94.738900 94.729461 Cell volume : (A**3) = 764.177837 766.102403 ** Time : 0.97000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360054 1.355879 Potential energy (eV) = -1541.207455 -1541.040409 Total energy (eV) = -1539.847401 -1539.684530 Temperature (K) = 300.623894 299.701111 Pressure (GPa) = 0.370445 -0.201840 Cell parameter : a (A) = 9.176283 9.184642 Cell parameter : b (A) = 9.176424 9.179394 Cell parameter : c (A) = 9.176140 9.186895 Cell angle : alpha (o) = 94.788218 94.765342 Cell angle : beta (o) = 94.742008 94.753247 Cell angle : gamma (o) = 94.737521 94.729503 Cell volume : (A**3) = 764.226959 766.092735 ** Time : 0.97500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358927 1.355895 Potential energy (eV) = -1541.267799 -1541.041575 Total energy (eV) = -1539.908873 -1539.685680 Temperature (K) = 300.374692 299.704565 Pressure (GPa) = 0.505049 -0.198195 Cell parameter : a (A) = 9.176514 9.184600 Cell parameter : b (A) = 9.176781 9.179381 Cell parameter : c (A) = 9.176414 9.186841 Cell angle : alpha (o) = 94.785306 94.765444 Cell angle : beta (o) = 94.743683 94.753198 Cell angle : gamma (o) = 94.735068 94.729531 Cell volume : (A**3) = 764.303230 766.083558 ** Time : 0.98000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357789 1.355904 Potential energy (eV) = -1541.310137 -1541.042945 Total energy (eV) = -1539.952348 -1539.687041 Temperature (K) = 300.123184 299.706701 Pressure (GPa) = 0.630821 -0.193939 Cell parameter : a (A) = 9.176737 9.184560 Cell parameter : b (A) = 9.177337 9.179370 Cell parameter : c (A) = 9.176758 9.186790 Cell angle : alpha (o) = 94.781846 94.765528 Cell angle : beta (o) = 94.745170 94.753157 Cell angle : gamma (o) = 94.732422 94.729546 Cell volume : (A**3) = 764.402403 766.074981 ** Time : 0.98500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358266 1.355916 Potential energy (eV) = -1541.332084 -1541.044413 Total energy (eV) = -1539.973818 -1539.688497 Temperature (K) = 300.228782 299.709351 Pressure (GPa) = 0.708801 -0.189327 Cell parameter : a (A) = 9.177060 9.184522 Cell parameter : b (A) = 9.178014 9.179364 Cell parameter : c (A) = 9.177130 9.186741 Cell angle : alpha (o) = 94.779385 94.765598 Cell angle : beta (o) = 94.745907 94.753120 Cell angle : gamma (o) = 94.730530 94.729551 Cell volume : (A**3) = 764.521190 766.067094 ** Time : 0.99000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362769 1.355951 Potential energy (eV) = -1541.420871 -1541.046314 Total energy (eV) = -1540.058102 -1539.690363 Temperature (K) = 301.224019 299.717001 Pressure (GPa) = 0.672780 -0.184942 Cell parameter : a (A) = 9.177533 9.184487 Cell parameter : b (A) = 9.178608 9.179360 Cell parameter : c (A) = 9.177510 9.186694 Cell angle : alpha (o) = 94.778276 94.765662 Cell angle : beta (o) = 94.745941 94.753084 Cell angle : gamma (o) = 94.728895 94.729548 Cell volume : (A**3) = 764.645003 766.059912 ** Time : 0.99500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356984 1.355956 Potential energy (eV) = -1541.510833 -1541.048649 Total energy (eV) = -1540.153849 -1539.692692 Temperature (K) = 299.945227 299.718148 Pressure (GPa) = 0.588566 -0.181028 Cell parameter : a (A) = 9.178066 9.184454 Cell parameter : b (A) = 9.178973 9.179358 Cell parameter : c (A) = 9.177917 9.186650 Cell angle : alpha (o) = 94.777969 94.765724 Cell angle : beta (o) = 94.745978 94.753048 Cell angle : gamma (o) = 94.726666 94.729533 Cell volume : (A**3) = 764.756729 766.053363 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348891 1.355921 Potential energy (eV) = -1541.422658 -1541.050519 Total energy (eV) = -1540.073767 -1539.694598 Temperature (K) = 298.156423 299.710339 Pressure (GPa) = 0.549830 -0.177351 Cell parameter : a (A) = 9.178563 9.184425 Cell parameter : b (A) = 9.179188 9.179357 Cell parameter : c (A) = 9.178378 9.186609 Cell angle : alpha (o) = 94.777748 94.765784 Cell angle : beta (o) = 94.746328 94.753015 Cell angle : gamma (o) = 94.724462 94.729508 Cell volume : (A**3) = 764.856972 766.047381 Average number of iterations to optimise shell positions : 8.20 Molecular dynamics production : ** Time : 0.00500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.284651 1.284651 Potential energy (eV) = -1541.321433 -1541.321433 Total energy (eV) = -1540.036782 -1540.036782 Temperature (K) = 283.956952 283.956952 Pressure (GPa) = 0.439437 0.439437 Cell parameter : a (A) = 9.180121 9.180121 Cell parameter : b (A) = 9.179983 9.179983 Cell parameter : c (A) = 9.180149 9.180149 Cell angle : alpha (o) = 94.775057 94.775057 Cell angle : beta (o) = 94.746782 94.746782 Cell angle : gamma (o) = 94.720487 94.720487 Cell volume : (A**3) = 765.208220 765.208220 ** Time : 0.01000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.403151 1.343901 Potential energy (eV) = -1541.377149 -1541.349291 Total energy (eV) = -1539.973998 -1540.005390 Temperature (K) = 310.150054 297.053503 Pressure (GPa) = 0.165253 0.302037 Cell parameter : a (A) = 9.184597 9.182359 Cell parameter : b (A) = 9.182779 9.181381 Cell parameter : c (A) = 9.185424 9.182786 Cell angle : alpha (o) = 94.761629 94.768343 Cell angle : beta (o) = 94.742549 94.744665 Cell angle : gamma (o) = 94.715187 94.717837 Cell volume : (A**3) = 766.282510 765.745365 ** Time : 0.01500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.405180 1.364327 Potential energy (eV) = -1541.349463 -1541.349348 Total energy (eV) = -1539.944283 -1539.985021 Temperature (K) = 310.598513 301.568507 Pressure (GPa) = -0.140037 0.154321 Cell parameter : a (A) = 9.190198 9.184972 Cell parameter : b (A) = 9.187124 9.183295 Cell parameter : c (A) = 9.191221 9.185598 Cell angle : alpha (o) = 94.734862 94.757183 Cell angle : beta (o) = 94.722127 94.737153 Cell angle : gamma (o) = 94.720951 94.718875 Cell volume : (A**3) = 767.647452 766.379394 ** Time : 0.02000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237643 1.332656 Potential energy (eV) = -1541.183879 -1541.307981 Total energy (eV) = -1539.946236 -1539.975325 Temperature (K) = 273.566457 294.567994 Pressure (GPa) = -0.386893 0.018848 Cell parameter : a (A) = 9.195815 9.187682 Cell parameter : b (A) = 9.192067 9.185488 Cell parameter : c (A) = 9.193451 9.187561 Cell angle : alpha (o) = 94.700839 94.743097 Cell angle : beta (o) = 94.678740 94.722550 Cell angle : gamma (o) = 94.750287 94.726728 Cell volume : (A**3) = 768.774547 766.978182 ** Time : 0.02500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.314611 1.329047 Potential energy (eV) = -1541.174719 -1541.281328 Total energy (eV) = -1539.860108 -1539.952281 Temperature (K) = 290.579173 293.770230 Pressure (GPa) = -0.555842 -0.096099 Cell parameter : a (A) = 9.201105 9.190367 Cell parameter : b (A) = 9.196050 9.187600 Cell parameter : c (A) = 9.189096 9.187868 Cell angle : alpha (o) = 94.669035 94.728285 Cell angle : beta (o) = 94.616556 94.701351 Cell angle : gamma (o) = 94.811552 94.743693 Cell volume : (A**3) = 769.223352 767.427216 ** Time : 0.03000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.525858 1.361849 Potential energy (eV) = -1541.256564 -1541.277201 Total energy (eV) = -1539.730706 -1539.915352 Temperature (K) = 337.272902 301.020675 Pressure (GPa) = -0.581860 -0.177114 Cell parameter : a (A) = 9.205134 9.192828 Cell parameter : b (A) = 9.196458 9.189077 Cell parameter : c (A) = 9.178385 9.186288 Cell angle : alpha (o) = 94.643598 94.714170 Cell angle : beta (o) = 94.549381 94.676023 Cell angle : gamma (o) = 94.897123 94.769264 Cell volume : (A**3) = 768.701028 767.639518 ** Time : 0.03500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.463122 1.376317 Potential energy (eV) = -1541.206059 -1541.267038 Total energy (eV) = -1539.742937 -1539.890721 Temperature (K) = 323.405894 304.218564 Pressure (GPa) = -0.414945 -0.211392 Cell parameter : a (A) = 9.206219 9.194741 Cell parameter : b (A) = 9.190535 9.189285 Cell parameter : c (A) = 9.165158 9.183269 Cell angle : alpha (o) = 94.621983 94.701000 Cell angle : beta (o) = 94.492043 94.649740 Cell angle : gamma (o) = 94.983999 94.799941 Cell volume : (A**3) = 767.172626 767.572819 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.311313 1.368191 Potential energy (eV) = -1541.160139 -1541.253676 Total energy (eV) = -1539.848827 -1539.885485 Temperature (K) = 289.850201 302.422518 Pressure (GPa) = -0.154137 -0.204778 Cell parameter : a (A) = 9.203382 9.195821 Cell parameter : b (A) = 9.177574 9.187821 Cell parameter : c (A) = 9.154191 9.179634 Cell angle : alpha (o) = 94.601674 94.688585 Cell angle : beta (o) = 94.448512 94.624586 Cell angle : gamma (o) = 95.051943 94.831441 Cell volume : (A**3) = 764.926126 767.241983 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.263193 1.356525 Potential energy (eV) = -1541.170466 -1541.244430 Total energy (eV) = -1539.907273 -1539.887905 Temperature (K) = 279.213877 299.843780 Pressure (GPa) = 0.050536 -0.177012 Cell parameter : a (A) = 9.197160 9.195970 Cell parameter : b (A) = 9.159661 9.184692 Cell parameter : c (A) = 9.147993 9.176119 Cell angle : alpha (o) = 94.586165 94.677205 Cell angle : beta (o) = 94.408228 94.600546 Cell angle : gamma (o) = 95.098261 94.861088 Cell volume : (A**3) = 762.405263 766.704569 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.252579 1.346130 Potential energy (eV) = -1541.126940 -1541.232681 Total energy (eV) = -1539.874361 -1539.886551 Temperature (K) = 276.867855 297.546188 Pressure (GPa) = 0.176848 -0.142137 Cell parameter : a (A) = 9.189023 9.195275 Cell parameter : b (A) = 9.140160 9.180239 Cell parameter : c (A) = 9.146094 9.173116 Cell angle : alpha (o) = 94.582058 94.667690 Cell angle : beta (o) = 94.356412 94.576133 Cell angle : gamma (o) = 95.133881 94.888367 Cell volume : (A**3) = 759.968814 766.030994 ** Time : 0.05500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.247415 1.337156 Potential energy (eV) = -1540.990978 -1541.210708 Total energy (eV) = -1539.743564 -1539.873552 Temperature (K) = 275.726300 295.562562 Pressure (GPa) = 0.290275 -0.103189 Cell parameter : a (A) = 9.180766 9.193956 Cell parameter : b (A) = 9.122297 9.174972 Cell parameter : c (A) = 9.146354 9.170683 Cell angle : alpha (o) = 94.590226 94.660648 Cell angle : beta (o) = 94.286949 94.549844 Cell angle : gamma (o) = 95.168777 94.913859 Cell volume : (A**3) = 757.846236 765.286925 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358129 1.338904 Potential energy (eV) = -1540.876910 -1541.182892 Total energy (eV) = -1539.518781 -1539.843988 Temperature (K) = 300.198325 295.948875 Pressure (GPa) = 0.382159 -0.062945 Cell parameter : a (A) = 9.174265 9.192315 Cell parameter : b (A) = 9.108635 9.169444 Cell parameter : c (A) = 9.146685 9.168683 Cell angle : alpha (o) = 94.602668 94.655816 Cell angle : beta (o) = 94.205950 94.521186 Cell angle : gamma (o) = 95.205364 94.938151 Cell volume : (A**3) = 756.229433 764.532134 ** Time : 0.06500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.598982 1.358910 Potential energy (eV) = -1540.889269 -1541.160305 Total energy (eV) = -1539.290288 -1539.801396 Temperature (K) = 353.436062 300.370967 Pressure (GPa) = 0.333482 -0.032526 Cell parameter : a (A) = 9.170792 9.190660 Cell parameter : b (A) = 9.100382 9.164131 Cell parameter : c (A) = 9.146353 9.166966 Cell angle : alpha (o) = 94.611736 94.652425 Cell angle : beta (o) = 94.126405 94.490818 Cell angle : gamma (o) = 95.245023 94.961756 Cell volume : (A**3) = 755.254135 763.818442 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.602459 1.376306 Potential energy (eV) = -1540.911329 -1541.142521 Total energy (eV) = -1539.308870 -1539.766215 Temperature (K) = 354.204746 304.216236 Pressure (GPa) = 0.098190 -0.023206 Cell parameter : a (A) = 9.169810 9.189170 Cell parameter : b (A) = 9.096710 9.159315 Cell parameter : c (A) = 9.145904 9.165461 Cell angle : alpha (o) = 94.622945 94.650320 Cell angle : beta (o) = 94.059333 94.459998 Cell angle : gamma (o) = 95.294116 94.985496 Cell volume : (A**3) = 754.825174 763.176065 ** Time : 0.07500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.268895 1.369145 Potential energy (eV) = -1540.823701 -1541.121267 Total energy (eV) = -1539.554807 -1539.752121 Temperature (K) = 280.474235 302.633436 Pressure (GPa) = -0.148466 -0.031564 Cell parameter : a (A) = 9.169041 9.187828 Cell parameter : b (A) = 9.095545 9.155064 Cell parameter : c (A) = 9.145572 9.164135 Cell angle : alpha (o) = 94.657395 94.650791 Cell angle : beta (o) = 94.006304 94.429751 Cell angle : gamma (o) = 95.361660 95.010574 Cell volume : (A**3) = 754.563587 762.601900 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.042401 1.348724 Potential energy (eV) = -1540.733728 -1541.097045 Total energy (eV) = -1539.691327 -1539.748322 Temperature (K) = 230.410506 298.119503 Pressure (GPa) = -0.218184 -0.043247 Cell parameter : a (A) = 9.166378 9.186488 Cell parameter : b (A) = 9.095379 9.151334 Cell parameter : c (A) = 9.144497 9.162908 Cell angle : alpha (o) = 94.737072 94.656184 Cell angle : beta (o) = 93.958086 94.400272 Cell angle : gamma (o) = 95.454190 95.038300 Cell volume : (A**3) = 754.073763 762.068892 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205361 1.340291 Potential energy (eV) = -1540.799085 -1541.079518 Total energy (eV) = -1539.593724 -1539.739228 Temperature (K) = 266.430806 296.255462 Pressure (GPa) = -0.091867 -0.046152 Cell parameter : a (A) = 9.161305 9.185006 Cell parameter : b (A) = 9.096234 9.148093 Cell parameter : c (A) = 9.141690 9.161660 Cell angle : alpha (o) = 94.865441 94.668493 Cell angle : beta (o) = 93.899765 94.370831 Cell angle : gamma (o) = 95.573283 95.069770 Cell volume : (A**3) = 753.238245 761.549442 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.560570 1.352528 Potential energy (eV) = -1540.885146 -1541.068720 Total energy (eV) = -1539.324577 -1539.716191 Temperature (K) = 344.945516 298.960465 Pressure (GPa) = 0.145104 -0.035583 Cell parameter : a (A) = 9.154553 9.183315 Cell parameter : b (A) = 9.099555 9.145396 Cell parameter : c (A) = 9.136992 9.160289 Cell angle : alpha (o) = 95.022987 94.688187 Cell angle : beta (o) = 93.818615 94.340152 Cell angle : gamma (o) = 95.712920 95.105500 Cell volume : (A**3) = 752.263143 761.033536 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.628676 1.367063 Potential energy (eV) = -1540.830866 -1541.056201 Total energy (eV) = -1539.202190 -1539.689139 Temperature (K) = 359.999731 302.173058 Pressure (GPa) = 0.285940 -0.018694 Cell parameter : a (A) = 9.147118 9.181409 Cell parameter : b (A) = 9.107341 9.143393 Cell parameter : c (A) = 9.131346 9.158766 Cell angle : alpha (o) = 95.184972 94.714334 Cell angle : beta (o) = 93.712046 94.307094 Cell angle : gamma (o) = 95.858075 95.145109 Cell volume : (A**3) = 751.522883 760.532976 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.437652 1.370592 Potential energy (eV) = -1540.780113 -1541.042397 Total energy (eV) = -1539.342460 -1539.671805 Temperature (K) = 317.776121 302.953211 Pressure (GPa) = 0.192408 -0.008146 Cell parameter : a (A) = 9.139234 9.179301 Cell parameter : b (A) = 9.120067 9.142227 Cell parameter : c (A) = 9.126353 9.157145 Cell angle : alpha (o) = 95.346619 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 ** Time : 0.10500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.263178 1.365477 Potential energy (eV) = -1540.781865 -1541.029991 Total energy (eV) = -1539.518686 -1539.664513 Temperature (K) = 279.210689 301.822615 Pressure (GPa) = 0.051237 -0.005318 Cell parameter : a (A) = 9.130104 9.176958 Cell parameter : b (A) = 9.135746 9.141918 Cell parameter : c (A) = 9.123131 9.155526 Cell angle : alpha (o) = 95.520777 94.782845 Cell angle : beta (o) = 93.466859 94.232940 Cell angle : gamma (o) = 96.069465 95.229149 Cell volume : (A**3) = 751.266682 759.648934 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.168589 1.356528 Potential energy (eV) = -1540.746980 -1541.017126 Total energy (eV) = -1539.578390 -1539.660599 Temperature (K) = 258.302846 299.844444 Pressure (GPa) = 0.091581 -0.000913 Cell parameter : a (A) = 9.119423 9.174343 Cell parameter : b (A) = 9.152247 9.142388 Cell parameter : c (A) = 9.121537 9.153981 Cell angle : alpha (o) = 95.713248 94.825136 Cell angle : beta (o) = 93.351441 94.192872 Cell angle : gamma (o) = 96.094254 95.268472 Cell volume : (A**3) = 751.414374 759.274636 ** Time : 0.11500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.245499 1.351700 Potential energy (eV) = -1540.736338 -1541.004918 Total energy (eV) = -1539.490839 -1539.653218 Temperature (K) = 275.302855 298.777418 Pressure (GPa) = 0.259081 0.010392 Cell parameter : a (A) = 9.108882 9.171497 Cell parameter : b (A) = 9.169198 9.143553 Cell parameter : c (A) = 9.120884 9.152542 Cell angle : alpha (o) = 95.911124 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 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.486414 1.357313 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 Cell parameter : a (A) = 9.101139 9.168565 Cell parameter : b (A) = 9.186651 9.145349 Cell parameter : c (A) = 9.121448 9.151246 Cell angle : alpha (o) = 96.089591 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 ** Time : 0.12500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.500427 1.363038 Potential energy (eV) = -1540.820927 -1540.990273 Total energy (eV) = -1539.320500 -1539.627235 Temperature (K) = 331.651755 301.283468 Pressure (GPa) = 0.348578 0.038358 Cell parameter : a (A) = 9.097456 9.165721 Cell parameter : b (A) = 9.203554 9.147677 Cell parameter : c (A) = 9.125063 9.150199 Cell angle : alpha (o) = 96.229276 94.975319 Cell angle : beta (o) = 93.050796 94.067387 Cell angle : gamma (o) = 95.917824 95.355738 Cell volume : (A**3) = 753.868517 758.485638 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369793 1.363298 Potential energy (eV) = -1540.829233 -1540.984080 Total energy (eV) = -1539.459440 -1539.620782 Temperature (K) = 302.776645 301.340897 Pressure (GPa) = 0.177434 0.043612 Cell parameter : a (A) = 9.096910 9.163074 Cell parameter : b (A) = 9.218377 9.150397 Cell parameter : c (A) = 9.133787 9.149568 Cell angle : alpha (o) = 96.333766 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 ** Time : 0.13500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363011 1.363287 Potential energy (eV) = -1540.986447 -1540.984167 Total energy (eV) = -1539.623437 -1539.620880 Temperature (K) = 301.277461 301.338548 Pressure (GPa) = -0.134024 0.036908 Cell parameter : a (A) = 9.097572 9.160648 Cell parameter : b (A) = 9.230045 9.153347 Cell parameter : c (A) = 9.147524 9.149492 Cell angle : alpha (o) = 96.425535 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 ** Time : 0.14000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.283813 1.360449 Potential energy (eV) = -1541.060781 -1540.986903 Total energy (eV) = -1539.776968 -1539.626455 Temperature (K) = 283.771808 300.711164 Pressure (GPa) = -0.450906 0.019392 Cell parameter : a (A) = 9.097699 9.158400 Cell parameter : b (A) = 9.237727 9.156360 Cell parameter : c (A) = 9.162976 9.149973 Cell angle : alpha (o) = 96.521627 95.130854 Cell angle : beta (o) = 92.938300 93.947738 Cell angle : gamma (o) = 95.481969 95.387212 Cell volume : (A**3) = 760.089507 758.433084 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.158689 1.353492 Potential energy (eV) = -1540.998724 -1540.987311 Total energy (eV) = -1539.840035 -1539.633820 Temperature (K) = 256.114616 299.173352 Pressure (GPa) = -0.556837 -0.000509 Cell parameter : a (A) = 9.096489 9.156265 Cell parameter : b (A) = 9.240767 9.159271 Cell parameter : c (A) = 9.175455 9.150852 Cell angle : alpha (o) = 96.619378 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 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.282173 1.351114 Potential energy (eV) = -1541.023785 -1540.988527 Total energy (eV) = -1539.741611 -1539.637413 Temperature (K) = 283.409316 298.647885 Pressure (GPa) = -0.365678 -0.012681 Cell parameter : a (A) = 9.094820 9.154217 Cell parameter : b (A) = 9.239148 9.161933 Cell parameter : c (A) = 9.182017 9.151891 Cell angle : alpha (o) = 96.702458 95.232858 Cell angle : beta (o) = 93.039575 93.884972 Cell angle : gamma (o) = 95.083459 95.373592 Cell volume : (A**3) = 761.695591 758.639292 ** Time : 0.15500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.597389 1.359059 Potential energy (eV) = -1541.159288 -1540.994035 Total energy (eV) = -1539.561899 -1539.634977 Temperature (K) = 353.083940 300.403886 Pressure (GPa) = 0.019583 -0.011645 Cell parameter : a (A) = 9.095281 9.152316 Cell parameter : b (A) = 9.233551 9.164244 Cell parameter : c (A) = 9.183241 9.152902 Cell angle : alpha (o) = 96.751707 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 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.641188 1.367875 Potential energy (eV) = -1541.244517 -1541.001863 Total energy (eV) = -1539.603328 -1539.633988 Temperature (K) = 362.765345 302.352682 Pressure (GPa) = 0.359799 -0.000041 Cell parameter : a (A) = 9.101022 9.150713 Cell parameter : b (A) = 9.224881 9.166138 Cell parameter : c (A) = 9.182733 9.153834 Cell angle : alpha (o) = 96.753659 95.327847 Cell angle : beta (o) = 93.279334 93.842795 Cell angle : gamma (o) = 94.781752 95.340634 Cell volume : (A**3) = 761.178856 758.805661 ** Time : 0.16500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.406975 1.369060 Potential energy (eV) = -1541.316703 -1541.011403 Total energy (eV) = -1539.909729 -1539.642343 Temperature (K) = 310.995147 302.614575 Pressure (GPa) = 0.465543 0.014068 Cell parameter : a (A) = 9.114166 9.149605 Cell parameter : b (A) = 9.214036 9.167590 Cell parameter : c (A) = 9.184304 9.154758 Cell angle : alpha (o) = 96.706982 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 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.198579 1.364046 Potential energy (eV) = -1541.394465 -1541.022670 Total energy (eV) = -1540.195886 -1539.658624 Temperature (K) = 264.931711 301.506255 Pressure (GPa) = 0.334462 0.023471 Cell parameter : a (A) = 9.134971 9.149175 Cell parameter : b (A) = 9.202302 9.168611 Cell parameter : c (A) = 9.188671 9.155755 Cell angle : alpha (o) = 96.618979 95.406384 Cell angle : beta (o) = 93.653547 93.825778 Cell angle : gamma (o) = 94.656700 95.301648 Cell volume : (A**3) = 762.657507 758.999016 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.112281 1.356853 Potential energy (eV) = -1541.412119 -1541.033797 Total energy (eV) = -1540.299838 -1539.676945 Temperature (K) = 245.856694 299.916268 Pressure (GPa) = 0.083965 0.025148 Cell parameter : a (A) = 9.161994 9.149541 Cell parameter : b (A) = 9.191374 9.169261 Cell parameter : c (A) = 9.192958 9.156818 Cell angle : alpha (o) = 96.493838 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 ** Time : 0.18000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.173490 1.351759 Potential energy (eV) = -1541.369669 -1541.043127 Total energy (eV) = -1540.196179 -1539.691368 Temperature (K) = 259.386216 298.790433 Pressure (GPa) = -0.136482 0.020599 Cell parameter : a (A) = 9.192696 9.150740 Cell parameter : b (A) = 9.182465 9.169628 Cell parameter : c (A) = 9.193331 9.157832 Cell angle : alpha (o) = 96.327916 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 ** Time : 0.18500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358797 1.351949 Potential energy (eV) = -1541.287753 -1541.049738 Total energy (eV) = -1539.928955 -1539.697789 Temperature (K) = 300.346147 298.832479 Pressure (GPa) = -0.237477 0.013582 Cell parameter : a (A) = 9.224370 9.152730 Cell parameter : b (A) = 9.175551 9.169788 Cell parameter : c (A) = 9.187986 9.158647 Cell angle : alpha (o) = 96.115322 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 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.627922 1.359212 Potential energy (eV) = -1541.280362 -1541.055807 Total energy (eV) = -1539.652440 -1539.696596 Temperature (K) = 359.833006 300.437756 Pressure (GPa) = -0.254631 0.006502 Cell parameter : a (A) = 9.254912 9.155419 Cell parameter : b (A) = 9.169470 9.169780 Cell parameter : c (A) = 9.178089 9.159159 Cell angle : alpha (o) = 95.854997 95.489714 Cell angle : beta (o) = 94.504968 93.863164 Cell angle : gamma (o) = 94.818563 95.240387 Cell volume : (A**3) = 769.087975 759.828617 ** Time : 0.19500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.672990 1.367257 Potential energy (eV) = -1541.351597 -1541.063392 Total energy (eV) = -1539.678607 -1539.696134 Temperature (K) = 369.794731 302.216140 Pressure (GPa) = -0.272363 -0.000655 Cell parameter : a (A) = 9.282715 9.158683 Cell parameter : b (A) = 9.162418 9.169591 Cell parameter : c (A) = 9.166659 9.159351 Cell angle : alpha (o) = 95.556017 95.491414 Cell angle : beta (o) = 94.742167 93.885702 Cell angle : gamma (o) = 94.916940 95.232093 Cell volume : (A**3) = 769.865254 760.085967 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.323532 1.366164 Potential energy (eV) = -1541.338163 -1541.070261 Total energy (eV) = -1540.014630 -1539.704097 Temperature (K) = 292.551187 301.974516 Pressure (GPa) = -0.271153 -0.007417 Cell parameter : a (A) = 9.306166 9.162370 Cell parameter : b (A) = 9.152703 9.169169 Cell parameter : c (A) = 9.156777 9.159287 Cell angle : alpha (o) = 95.240209 95.485134 Cell angle : beta (o) = 94.999995 93.913560 Cell angle : gamma (o) = 95.003693 95.226383 Cell volume : (A**3) = 770.158226 760.337773 ** Time : 0.20500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.053592 1.358541 Potential energy (eV) = -1541.303748 -1541.075956 Total energy (eV) = -1540.250156 -1539.717415 Temperature (K) = 232.884021 300.289382 Pressure (GPa) = -0.192877 -0.011942 Cell parameter : a (A) = 9.324008 9.166312 Cell parameter : b (A) = 9.139948 9.168456 Cell parameter : c (A) = 9.150264 9.159067 Cell angle : alpha (o) = 94.933515 95.471680 Cell angle : beta (o) = 95.281547 93.946925 Cell angle : gamma (o) = 95.051743 95.222124 Cell volume : (A**3) = 769.978369 760.572910 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.110721 1.352640 Potential energy (eV) = -1541.358538 -1541.082684 Total energy (eV) = -1540.247817 -1539.730044 Temperature (K) = 245.511691 298.985152 Pressure (GPa) = -0.066336 -0.013245 Cell parameter : a (A) = 9.336129 9.170356 Cell parameter : b (A) = 9.125687 9.167438 Cell parameter : c (A) = 9.147168 9.158784 Cell angle : alpha (o) = 94.649474 95.452104 Cell angle : beta (o) = 95.578398 93.985770 Cell angle : gamma (o) = 95.050277 95.218032 Cell volume : (A**3) = 769.460821 760.784527 ** Time : 0.21500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336362 1.352262 Potential energy (eV) = -1541.391867 -1541.089874 Total energy (eV) = -1540.055505 -1539.737613 Temperature (K) = 295.387063 298.901475 Pressure (GPa) = 0.059119 -0.011573 Cell parameter : a (A) = 9.343343 9.174379 Cell parameter : b (A) = 9.112661 9.166164 Cell parameter : c (A) = 9.146211 9.158491 Cell angle : alpha (o) = 94.382482 95.427229 Cell angle : beta (o) = 95.869480 94.029577 Cell angle : gamma (o) = 95.009015 95.213171 Cell volume : (A**3) = 768.825188 760.971519 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.414043 1.353666 Potential energy (eV) = -1541.240115 -1541.093289 Total energy (eV) = -1539.826072 -1539.739623 Temperature (K) = 312.557556 299.211841 Pressure (GPa) = 0.120799 -0.008572 Cell parameter : a (A) = 9.346414 9.178288 Cell parameter : b (A) = 9.103559 9.164741 Cell parameter : c (A) = 9.146138 9.158210 Cell angle : alpha (o) = 94.117743 95.397468 Cell angle : beta (o) = 96.132269 94.077366 Cell angle : gamma (o) = 94.947411 95.207131 Cell volume : (A**3) = 768.286474 761.137768 ** Time : 0.22500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353357 1.353659 Potential energy (eV) = -1541.015396 -1541.091558 Total energy (eV) = -1539.662039 -1539.737899 Temperature (K) = 299.143608 299.210324 Pressure (GPa) = 0.033018 -0.007652 Cell parameter : a (A) = 9.345369 9.182001 Cell parameter : b (A) = 9.099789 9.163298 Cell parameter : c (A) = 9.146533 9.157951 Cell angle : alpha (o) = 93.847209 95.363018 Cell angle : beta (o) = 96.356980 94.128024 Cell angle : gamma (o) = 94.880565 95.199874 Cell volume : (A**3) = 767.940849 761.288947 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.381974 1.354274 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 Cell parameter : a (A) = 9.339608 9.185428 Cell parameter : b (A) = 9.100529 9.161933 Cell parameter : c (A) = 9.147139 9.157716 Cell angle : alpha (o) = 93.576429 95.324179 Cell angle : beta (o) = 96.551837 94.180715 Cell angle : gamma (o) = 94.811824 95.191438 Cell volume : (A**3) = 767.629125 761.426777 ** Time : 0.23500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.328467 9.188471 Cell parameter : b (A) = 9.102787 9.160675 Cell parameter : c (A) = 9.147156 9.157491 Cell angle : alpha (o) = 93.320481 95.281547 Cell angle : beta (o) = 96.735763 94.235078 Cell angle : gamma (o) = 94.736054 95.181749 Cell volume : (A**3) = 766.940581 761.544092 ** Time : 0.24000 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.311960 9.191044 Cell parameter : b (A) = 9.103460 9.159483 Cell parameter : c (A) = 9.145825 9.157248 Cell angle : alpha (o) = 93.094563 95.235985 Cell angle : beta (o) = 96.925418 94.291127 Cell angle : gamma (o) = 94.651763 95.170708 Cell volume : (A**3) = 765.514875 761.626817 ** Time : 0.24500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.300687 1.353331 Potential energy (eV) = -1540.433278 -1541.057136 Total energy (eV) = -1539.132591 -1539.703805 Temperature (K) = 287.501550 299.137805 Pressure (GPa) = -0.127853 -0.031480 Cell parameter : a (A) = 9.291352 9.193091 Cell parameter : b (A) = 9.101979 9.158309 Cell parameter : c (A) = 9.143372 9.156965 Cell angle : alpha (o) = 92.905326 95.188420 Cell angle : beta (o) = 97.126071 94.348983 Cell angle : gamma (o) = 94.570936 95.158468 Cell volume : (A**3) = 763.403297 761.663072 ** Time : 0.25000 ps : Properties: Instantaneous Averaged 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 Cell parameter : b (A) = 9.100585 9.157155 Cell parameter : c (A) = 9.141242 9.156651 Cell angle : alpha (o) = 92.751506 95.139682 Cell angle : beta (o) = 97.331379 94.408631 Cell angle : gamma (o) = 94.512534 95.145549 Cell volume : (A**3) = 761.089695 761.651604 ** Time : 0.25500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.725902 1.366579 Potential energy (eV) = -1540.798172 -1541.043230 Total energy (eV) = -1539.072270 -1539.676651 Temperature (K) = 381.490265 302.066213 Pressure (GPa) = 0.678413 -0.011701 Cell parameter : a (A) = 9.246504 9.195623 Cell parameter : b (A) = 9.102763 9.156088 Cell parameter : c (A) = 9.141800 9.156359 Cell angle : alpha (o) = 92.632038 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 ** Time : 0.26000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338589 1.366041 Potential energy (eV) = -1540.847887 -1541.039474 Total energy (eV) = -1539.509298 -1539.673433 Temperature (K) = 295.879405 301.947236 Pressure (GPa) = 0.925039 0.006303 Cell parameter : a (A) = 9.226100 9.196209 Cell parameter : b (A) = 9.112136 9.155243 Cell parameter : c (A) = 9.147101 9.156181 Cell angle : alpha (o) = 92.546326 95.041586 Cell angle : beta (o) = 97.683348 94.531546 Cell angle : gamma (o) = 94.471115 95.119851 Cell volume : (A**3) = 758.597139 761.546928 ** Time : 0.26500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.124898 1.361491 Potential energy (eV) = -1540.928704 -1541.037384 Total energy (eV) = -1539.803806 -1539.675893 Temperature (K) = 248.645393 300.941541 Pressure (GPa) = 0.829531 0.021829 Cell parameter : a (A) = 9.208746 9.196446 Cell parameter : b (A) = 9.131462 9.154794 Cell parameter : c (A) = 9.157098 9.156199 Cell angle : alpha (o) = 92.487632 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 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.192377 1.358359 Potential energy (eV) = -1541.072264 -1541.038030 Total energy (eV) = -1539.879887 -1539.679670 Temperature (K) = 263.560985 300.249309 Pressure (GPa) = 0.420640 0.029150 Cell parameter : a (A) = 9.194560 9.196411 Cell parameter : b (A) = 9.160723 9.154904 Cell parameter : c (A) = 9.169304 9.156441 Cell angle : alpha (o) = 92.446604 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 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336554 1.357963 Potential energy (eV) = -1541.186082 -1541.040721 Total energy (eV) = -1539.849527 -1539.682759 Temperature (K) = 295.429572 300.161677 Pressure (GPa) = -0.059012 0.027433 Cell parameter : a (A) = 9.182620 9.196160 Cell parameter : b (A) = 9.196473 9.155660 Cell parameter : c (A) = 9.180281 9.156875 Cell angle : alpha (o) = 92.419372 94.900292 Cell angle : beta (o) = 97.752194 94.708596 Cell angle : gamma (o) = 94.410664 95.082341 Cell volume : (A**3) = 764.807699 761.573015 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.405854 1.358818 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 Cell parameter : a (A) = 9.171604 9.195721 Cell parameter : b (A) = 9.233535 9.157050 Cell parameter : c (A) = 9.187440 9.157421 Cell angle : alpha (o) = 92.408737 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 ** Time : 0.28500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.418514 1.359865 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 Cell parameter : a (A) = 9.160224 9.195099 Cell parameter : b (A) = 9.267017 9.158980 Cell parameter : c (A) = 9.189802 9.157989 Cell angle : alpha (o) = 92.421524 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 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365581 1.359964 Potential energy (eV) = -1541.460318 -1541.057079 Total energy (eV) = -1540.094736 -1539.697115 Temperature (K) = 301.845650 300.603985 Pressure (GPa) = -0.637571 -0.002999 Cell parameter : a (A) = 9.147325 9.194275 Cell parameter : b (A) = 9.293471 9.161298 Cell parameter : c (A) = 9.187558 9.158498 Cell angle : alpha (o) = 92.467528 94.772653 Cell angle : beta (o) = 97.304383 94.852131 Cell angle : gamma (o) = 94.526211 95.050627 Cell volume : (A**3) = 771.169809 761.990499 ** Time : 0.29500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.253865 1.358166 Potential energy (eV) = -1541.481295 -1541.064269 Total energy (eV) = -1540.227430 -1539.706104 Temperature (K) = 277.152007 300.206494 Pressure (GPa) = -0.458574 -0.010721 Cell parameter : a (A) = 9.132308 9.193225 Cell parameter : b (A) = 9.311937 9.163852 Cell parameter : c (A) = 9.181301 9.158885 Cell angle : alpha (o) = 92.557399 94.735106 Cell angle : beta (o) = 97.049180 94.889369 Cell angle : gamma (o) = 94.582215 95.042688 Cell volume : (A**3) = 771.224837 762.147013 ** Time : 0.30000 ps : Properties: Instantaneous Averaged 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 Pressure (GPa) = -0.151806 -0.013082 Cell parameter : a (A) = 9.115777 9.191934 Cell parameter : b (A) = 9.324486 9.166529 Cell parameter : c (A) = 9.171777 9.159100 Cell angle : alpha (o) = 92.697973 94.701154 Cell angle : beta (o) = 96.717391 94.919836 Cell angle : gamma (o) = 94.618984 95.035626 Cell volume : (A**3) = 770.476469 762.285837 ** Time : 0.30500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.253454 1.353329 Potential energy (eV) = -1541.278432 -1541.073166 Total energy (eV) = -1540.024978 -1539.719836 Temperature (K) = 277.061147 299.137520 Pressure (GPa) = 0.139547 -0.010597 Cell parameter : a (A) = 9.099571 9.190420 Cell parameter : b (A) = 9.334747 9.169287 Cell parameter : c (A) = 9.160149 9.159117 Cell angle : alpha (o) = 92.889108 94.671448 Cell angle : beta (o) = 96.305620 94.942554 Cell angle : gamma (o) = 94.644985 95.029222 Cell volume : (A**3) = 769.453725 762.403344 ** Time : 0.31000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.463839 1.355112 Potential energy (eV) = -1541.142002 -1541.074276 Total energy (eV) = -1539.678163 -1539.719164 Temperature (K) = 323.564382 299.531502 Pressure (GPa) = 0.334188 -0.005047 Cell parameter : a (A) = 9.086027 9.188736 Cell parameter : b (A) = 9.345213 9.172124 Cell parameter : c (A) = 9.148375 9.158944 Cell angle : alpha (o) = 93.124368 94.646495 Cell angle : beta (o) = 95.826393 94.956809 Cell angle : gamma (o) = 94.675758 95.023521 Cell volume : (A**3) = 768.666220 762.504358 ** Time : 0.31500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.541988 1.358078 Potential energy (eV) = -1540.923507 -1541.071883 Total energy (eV) = -1539.381519 -1539.713805 Temperature (K) = 340.838296 300.187165 Pressure (GPa) = 0.400142 0.001383 Cell parameter : a (A) = 9.077250 9.186966 Cell parameter : b (A) = 9.355794 9.175040 Cell parameter : c (A) = 9.139244 9.158631 Cell angle : alpha (o) = 93.396098 94.626648 Cell angle : beta (o) = 95.304389 94.962326 Cell angle : gamma (o) = 94.719152 95.018690 Cell volume : (A**3) = 768.456184 762.598831 ** Time : 0.32000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.555314 1.361160 Potential energy (eV) = -1540.821515 -1541.067971 Total energy (eV) = -1539.266201 -1539.706811 Temperature (K) = 343.783765 300.868362 Pressure (GPa) = 0.281968 0.005766 Cell parameter : a (A) = 9.074539 9.185210 Cell parameter : b (A) = 9.364397 9.177998 Cell parameter : c (A) = 9.135340 9.158267 Cell angle : alpha (o) = 93.704434 94.612238 Cell angle : beta (o) = 94.767831 94.959287 Cell angle : gamma (o) = 94.769719 95.014800 Cell volume : (A**3) = 768.931998 762.697787 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.500535 1.363304 Potential energy (eV) = -1540.848548 -1541.064595 Total energy (eV) = -1539.348014 -1539.701291 Temperature (K) = 331.675472 301.342318 Pressure (GPa) = -0.025176 0.005283 Cell parameter : a (A) = 9.077694 9.183556 Cell parameter : b (A) = 9.368388 9.180927 Cell parameter : c (A) = 9.137248 9.157944 Cell angle : alpha (o) = 94.061664 94.603768 Cell angle : beta (o) = 94.235778 94.948156 Cell angle : gamma (o) = 94.814558 95.011719 Cell volume : (A**3) = 769.882089 762.808315 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320527 1.362656 Potential energy (eV) = -1540.832880 -1541.061084 Total energy (eV) = -1539.512353 -1539.698428 Temperature (K) = 291.886951 301.199054 Pressure (GPa) = -0.365347 -0.000338 Cell parameter : a (A) = 9.084751 9.182059 Cell parameter : b (A) = 9.365891 9.183730 Cell parameter : c (A) = 9.142798 9.157714 Cell angle : alpha (o) = 94.481604 94.601917 Cell angle : beta (o) = 93.711871 94.929425 Cell angle : gamma (o) = 94.847787 95.009235 Cell volume : (A**3) = 770.782883 762.929142 ** Time : 0.33500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237877 1.360794 Potential energy (eV) = -1540.799343 -1541.057178 Total energy (eV) = -1539.561466 -1539.696384 Temperature (K) = 273.618167 300.787399 Pressure (GPa) = -0.562822 -0.008733 Cell parameter : a (A) = 9.092955 9.180729 Cell parameter : b (A) = 9.356631 9.186310 Cell parameter : c (A) = 9.148412 9.157575 Cell angle : alpha (o) = 94.964385 94.607327 Cell angle : beta (o) = 93.192321 94.903498 Cell angle : gamma (o) = 94.879721 95.007302 Cell volume : (A**3) = 771.051192 763.050366 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365822 1.360868 Potential energy (eV) = -1540.832017 -1541.053866 Total energy (eV) = -1539.466195 -1539.692999 Temperature (K) = 301.898828 300.803744 Pressure (GPa) = -0.572761 -0.017036 Cell parameter : a (A) = 9.100085 9.179543 Cell parameter : b (A) = 9.341737 9.188596 Cell parameter : c (A) = 9.151339 9.157484 Cell angle : alpha (o) = 95.494168 94.620368 Cell angle : beta (o) = 92.678267 94.870774 Cell angle : gamma (o) = 94.928579 95.006144 Cell volume : (A**3) = 770.338239 763.157541 ** Time : 0.34500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.526714 1.363271 Potential energy (eV) = -1540.911862 -1541.051808 Total energy (eV) = -1539.385148 -1539.688537 Temperature (K) = 337.462124 301.335025 Pressure (GPa) = -0.436006 -0.023145 Cell parameter : a (A) = 9.104994 9.178462 Cell parameter : b (A) = 9.322580 9.190538 Cell parameter : c (A) = 9.151132 9.157392 Cell angle : alpha (o) = 96.048733 94.641069 Cell angle : beta (o) = 92.181664 94.831801 Cell angle : gamma (o) = 95.002764 95.006095 Cell volume : (A**3) = 768.623533 763.236758 ** Time : 0.35000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.474071 1.364854 Potential energy (eV) = -1540.965054 -1541.050569 Total energy (eV) = -1539.490983 -1539.685715 Temperature (K) = 325.826037 301.684896 Pressure (GPa) = -0.216109 -0.025976 Cell parameter : a (A) = 9.107495 9.177448 Cell parameter : b (A) = 9.299936 9.192101 Cell parameter : c (A) = 9.149749 9.157282 Cell angle : alpha (o) = 96.611094 94.669213 Cell angle : beta (o) = 91.722700 94.787385 Cell angle : gamma (o) = 95.091344 95.007313 Cell volume : (A**3) = 766.149506 763.278369 ** Time : 0.35500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.302482 1.363976 Potential energy (eV) = -1541.005178 -1541.049930 Total energy (eV) = -1539.702696 -1539.685954 Temperature (K) = 287.898230 301.490718 Pressure (GPa) = 0.023826 -0.025370 Cell parameter : a (A) = 9.108197 9.176473 Cell parameter : b (A) = 9.274321 9.193259 Cell parameter : c (A) = 9.150153 9.157182 Cell angle : alpha (o) = 97.173030 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 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.186898 1.361516 Potential energy (eV) = -1541.036320 -1541.049741 Total energy (eV) = -1539.849421 -1539.688225 Temperature (K) = 262.349848 300.947095 Pressure (GPa) = 0.224565 -0.021990 Cell parameter : a (A) = 9.108485 9.175529 Cell parameter : b (A) = 9.246816 9.194003 Cell parameter : c (A) = 9.154261 9.157142 Cell angle : alpha (o) = 97.726720 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 ** Time : 0.36500 ps : Properties: Instantaneous Averaged 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 Cell parameter : b (A) = 9.219354 9.194350 Cell parameter : c (A) = 9.161800 9.157205 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 ** Time : 0.37000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.244144 1.357305 Potential energy (eV) = -1540.986688 -1541.048566 Total energy (eV) = -1539.742544 -1539.691262 Temperature (K) = 275.003411 300.016250 Pressure (GPa) = 0.381045 -0.011624 Cell parameter : a (A) = 9.115158 9.173831 Cell parameter : b (A) = 9.194273 9.194349 Cell parameter : c (A) = 9.170762 9.157389 Cell angle : alpha (o) = 98.739232 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 ** Time : 0.37500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373556 1.357522 Potential energy (eV) = -1540.954098 -1541.047307 Total energy (eV) = -1539.580541 -1539.689785 Temperature (K) = 303.608457 300.064146 Pressure (GPa) = 0.297611 -0.007519 Cell parameter : a (A) = 9.123902 9.173165 Cell parameter : b (A) = 9.173436 9.194070 Cell parameter : c (A) = 9.178705 9.157673 Cell angle : alpha (o) = 99.155946 94.905280 Cell angle : beta (o) = 90.144676 94.515124 Cell angle : gamma (o) = 95.269197 95.022318 Cell volume : (A**3) = 755.127006 762.970838 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.433743 1.358524 Potential energy (eV) = -1540.927529 -1541.045731 Total energy (eV) = -1539.493786 -1539.687206 Temperature (K) = 316.911937 300.285828 Pressure (GPa) = 0.105691 -0.006036 Cell parameter : a (A) = 9.135588 9.172671 Cell parameter : b (A) = 9.157320 9.193586 Cell parameter : c (A) = 9.183879 9.158018 Cell angle : alpha (o) = 99.496054 94.965685 Cell angle : beta (o) = 89.901132 94.454413 Cell angle : gamma (o) = 95.299665 95.025967 Cell volume : (A**3) = 754.461612 762.858874 ** Time : 0.38500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.333779 1.358203 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 Cell parameter : b (A) = 9.144804 9.192953 Cell parameter : c (A) = 9.185593 9.158376 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 ** Time : 0.39000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.182467 1.355950 Potential energy (eV) = -1540.757846 -1541.039694 Total energy (eV) = -1539.575379 -1539.683744 Temperature (K) = 261.370441 299.716789 Pressure (GPa) = -0.235466 -0.010384 Cell parameter : a (A) = 9.157612 9.172159 Cell parameter : b (A) = 9.134082 9.192198 Cell parameter : c (A) = 9.183886 9.158703 Cell angle : alpha (o) = 99.954593 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 ** Time : 0.39500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.163618 1.353516 Potential energy (eV) = -1540.666984 -1541.034977 Total energy (eV) = -1539.503366 -1539.681461 Temperature (K) = 257.204069 299.178654 Pressure (GPa) = -0.176419 -0.012500 Cell parameter : a (A) = 9.163186 9.172045 Cell parameter : b (A) = 9.124014 9.191335 Cell parameter : c (A) = 9.179062 9.158960 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 ** Time : 0.40000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369366 1.353714 Potential energy (eV) = -1540.633564 -1541.029959 Total energy (eV) = -1539.264198 -1539.676245 Temperature (K) = 302.682315 299.222449 Pressure (GPa) = 0.064751 -0.011556 Cell parameter : a (A) = 9.164810 9.171955 Cell parameter : b (A) = 9.114740 9.190378 Cell parameter : c (A) = 9.171626 9.159119 Cell angle : alpha (o) = 100.137168 95.216575 Cell angle : beta (o) = 89.380070 94.206862 Cell angle : gamma (o) = 95.310753 95.041578 Cell volume : (A**3) = 750.941137 762.346929 ** Time : 0.40500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.646435 1.357328 Potential energy (eV) = -1540.622139 -1541.024924 Total energy (eV) = -1538.975703 -1539.667597 Temperature (K) = 363.925088 300.021247 Pressure (GPa) = 0.429773 -0.006125 Cell parameter : a (A) = 9.164869 9.171867 Cell parameter : b (A) = 9.107456 9.189354 Cell parameter : c (A) = 9.162667 9.159163 Cell angle : alpha (o) = 100.109916 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 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.656926 1.360981 Potential energy (eV) = -1540.610557 -1541.019871 Total energy (eV) = -1538.953631 -1539.658890 Temperature (K) = 366.244029 300.828842 Pressure (GPa) = 0.762364 0.003243 Cell parameter : a (A) = 9.166848 9.171806 Cell parameter : b (A) = 9.103809 9.188311 Cell parameter : c (A) = 9.154204 9.159102 Cell angle : alpha (o) = 99.990443 95.334468 Cell angle : beta (o) = 89.475936 94.090513 Cell angle : gamma (o) = 95.166753 95.045614 Cell volume : (A**3) = 749.290630 762.034121 ** Time : 0.41500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.460124 1.362176 Potential energy (eV) = -1540.696557 -1541.015975 Total energy (eV) = -1539.236434 -1539.653800 Temperature (K) = 322.743125 301.092870 Pressure (GPa) = 0.870583 0.013689 Cell parameter : a (A) = 9.173616 9.171828 Cell parameter : b (A) = 9.104973 9.187307 Cell parameter : c (A) = 9.148760 9.158978 Cell angle : alpha (o) = 99.774056 95.387957 Cell angle : beta (o) = 89.627613 94.036743 Cell angle : gamma (o) = 95.070534 95.045915 Cell volume : (A**3) = 750.088025 761.890192 ** Time : 0.42000 ps : Properties: Instantaneous Averaged 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 Pressure (GPa) = 0.693928 0.021747 Cell parameter : a (A) = 9.185915 9.171996 Cell parameter : b (A) = 9.110734 9.186395 Cell parameter : c (A) = 9.148140 9.158849 Cell angle : alpha (o) = 99.460255 95.436436 Cell angle : beta (o) = 89.866728 93.987100 Cell angle : gamma (o) = 94.951866 95.044795 Cell volume : (A**3) = 752.325817 761.776330 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.153308 1.358629 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 Cell parameter : a (A) = 9.202245 9.172351 Cell parameter : b (A) = 9.119364 9.185606 Cell parameter : c (A) = 9.152472 9.158773 Cell angle : alpha (o) = 99.049200 95.478939 Cell angle : beta (o) = 90.204853 93.942603 Cell angle : gamma (o) = 94.801040 95.041927 Cell volume : (A**3) = 755.732572 761.705227 ** Time : 0.43000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.226101 1.357088 Potential energy (eV) = -1540.917672 -1541.011483 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 Cell parameter : b (A) = 9.128268 9.184940 Cell parameter : c (A) = 9.160237 9.158791 Cell angle : alpha (o) = 98.540180 95.514535 Cell angle : beta (o) = 90.648815 93.904303 Cell angle : gamma (o) = 94.615010 95.036963 Cell volume : (A**3) = 759.722478 761.682172 ** Time : 0.43500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.511730 1.358865 Potential energy (eV) = -1540.965961 -1541.010960 Total energy (eV) = -1539.454231 -1539.652095 Temperature (K) = 334.150084 300.361133 Pressure (GPa) = -0.413405 0.018891 Cell parameter : a (A) = 9.237112 9.173644 Cell parameter : b (A) = 9.134603 9.184361 Cell parameter : c (A) = 9.169148 9.158910 Cell angle : alpha (o) = 97.932811 95.542332 Cell angle : beta (o) = 91.202343 93.873246 Cell angle : gamma (o) = 94.400334 95.029646 Cell volume : (A**3) = 763.615662 761.704396 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.676886 1.362479 Potential energy (eV) = -1540.989091 -1541.010712 Total energy (eV) = -1539.312205 -1539.648233 Temperature (K) = 370.655980 301.159938 Pressure (GPa) = -0.659303 0.011107 Cell parameter : a (A) = 9.252141 9.174536 Cell parameter : b (A) = 9.135656 9.183808 Cell parameter : c (A) = 9.177231 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 ** Time : 0.44500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.499261 1.364016 Potential energy (eV) = -1540.899607 -1541.009463 Total energy (eV) = -1539.400346 -1539.645447 Temperature (K) = 331.393874 301.499645 Pressure (GPa) = -0.806791 0.001888 Cell parameter : a (A) = 9.264697 9.175549 Cell parameter : b (A) = 9.129259 9.183195 Cell parameter : c (A) = 9.183395 9.159391 Cell angle : alpha (o) = 96.446204 95.571458 Cell angle : beta (o) = 92.647569 93.836945 Cell angle : gamma (o) = 93.938581 95.007722 Cell volume : (A**3) = 768.857237 761.842138 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325981 1.363593 Potential energy (eV) = -1540.721840 -1541.006267 Total energy (eV) = -1539.395859 -1539.642674 Temperature (K) = 293.092422 301.406232 Pressure (GPa) = -0.815749 -0.007199 Cell parameter : a (A) = 9.274764 9.176652 Cell parameter : b (A) = 9.114370 9.182430 Cell parameter : c (A) = 9.187377 9.159702 Cell angle : alpha (o) = 95.601080 95.571787 Cell angle : beta (o) = 93.538545 93.833630 Cell angle : gamma (o) = 93.726080 94.993482 Cell volume : (A**3) = 769.486905 761.927080 ** Time : 0.45500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368786 1.363650 Potential energy (eV) = -1540.456256 -1541.000223 Total energy (eV) = -1539.087470 -1539.636573 Temperature (K) = 302.553975 301.418844 Pressure (GPa) = -0.671292 -0.014504 Cell parameter : a (A) = 9.282814 9.177818 Cell parameter : b (A) = 9.091540 9.181431 Cell parameter : c (A) = 9.189624 9.160030 Cell angle : alpha (o) = 94.719876 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 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.542213 1.365591 Potential energy (eV) = -1540.090904 -1540.990339 Total energy (eV) = -1538.548691 -1539.624748 Temperature (K) = 340.887963 301.847857 Pressure (GPa) = -0.437599 -0.019140 Cell parameter : a (A) = 9.289960 9.179037 Cell parameter : b (A) = 9.062827 9.180142 Cell parameter : c (A) = 9.191196 9.160369 Cell angle : alpha (o) = 93.822978 95.543518 Cell angle : beta (o) = 95.618782 93.860639 Cell angle : gamma (o) = 93.422517 94.960714 Cell volume : (A**3) = 766.694587 762.052319 ** Time : 0.46500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.640989 1.368553 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 Cell parameter : a (A) = 9.297644 9.180313 Cell parameter : b (A) = 9.031089 9.178539 Cell parameter : c (A) = 9.193307 9.160723 Cell angle : alpha (o) = 92.923013 95.515341 Cell angle : beta (o) = 96.776785 93.891995 Cell angle : gamma (o) = 93.349904 94.943393 Cell volume : (A**3) = 763.933289 762.072544 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.572769 1.370725 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 Cell parameter : a (A) = 9.306984 9.181660 Cell parameter : b (A) = 8.999005 9.176629 Cell parameter : c (A) = 9.196647 9.161105 Cell angle : alpha (o) = 92.026512 95.478225 Cell angle : beta (o) = 97.984884 93.935537 Cell angle : gamma (o) = 93.331150 94.926242 Cell volume : (A**3) = 760.760387 762.058585 ** Time : 0.47500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.318347 9.183099 Cell parameter : b (A) = 8.968433 9.174438 Cell parameter : c (A) = 9.201026 9.161526 Cell angle : alpha (o) = 91.139673 95.432556 Cell angle : beta (o) = 99.218320 93.991145 Cell angle : gamma (o) = 93.361041 94.909766 Cell volume : (A**3) = 757.367654 762.009207 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.461091 1.372763 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 Cell parameter : a (A) = 9.331344 9.184643 Cell parameter : b (A) = 8.940292 9.171999 Cell parameter : c (A) = 9.205479 9.161983 Cell angle : alpha (o) = 90.272401 95.378805 Cell angle : beta (o) = 100.451934 94.058445 Cell angle : gamma (o) = 93.431813 94.894371 Cell volume : (A**3) = 753.774312 761.923427 ** Time : 0.48500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.496178 1.374035 Potential energy (eV) = -1536.251669 -1540.840313 Total energy (eV) = -1534.755491 -1539.466278 Temperature (K) = 330.712522 303.714343 Pressure (GPa) = -0.317042 -0.028780 Cell parameter : a (A) = 9.344950 9.186296 Cell parameter : b (A) = 8.914685 9.169346 Cell parameter : c (A) = 9.208417 9.162462 Cell angle : alpha (o) = 89.437498 95.317554 Cell angle : beta (o) = 101.660453 94.136816 Cell angle : gamma (o) = 93.533098 94.880337 Cell volume : (A**3) = 749.865950 761.799123 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.506413 1.375386 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 Cell parameter : a (A) = 9.357610 9.188044 Cell parameter : b (A) = 8.891123 9.166507 Cell parameter : c (A) = 9.207795 9.162925 Cell angle : alpha (o) = 88.648085 95.249498 Cell angle : beta (o) = 102.818147 94.225401 Cell angle : gamma (o) = 93.650764 94.867790 Cell volume : (A**3) = 745.442773 761.632222 ** Time : 0.49500 ps : Properties: Instantaneous Averaged 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 Cell parameter : b (A) = 8.868937 9.163501 Cell parameter : c (A) = 9.201517 9.163315 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 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.411525 1.376683 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 Cell parameter : a (A) = 9.372971 9.191688 Cell parameter : b (A) = 8.847773 9.160344 Cell parameter : c (A) = 9.188050 9.163562 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 ** Time : 0.50500 ps : Properties: Instantaneous Averaged 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 Pressure (GPa) = -0.258551 -0.045459 Cell parameter : a (A) = 9.373136 9.193484 Cell parameter : b (A) = 8.827997 9.157053 Cell parameter : c (A) = 9.166942 9.163595 Cell angle : alpha (o) = 86.674325 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 ** Time : 0.51000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.311454 1.375870 Potential energy (eV) = -1532.779862 -1540.493953 Total energy (eV) = -1531.468408 -1539.118083 Temperature (K) = 289.881404 304.119871 Pressure (GPa) = 0.053862 -0.044919 Cell parameter : a (A) = 9.368026 9.195195 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 ** Time : 0.51500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.259759 1.374743 Potential energy (eV) = -1532.876802 -1540.420000 Total energy (eV) = -1531.617043 -1539.045257 Temperature (K) = 278.454853 303.870696 Pressure (GPa) = 0.408433 -0.040940 Cell parameter : a (A) = 9.358502 9.196781 Cell parameter : b (A) = 8.798080 9.150207 Cell parameter : c (A) = 9.105802 9.162795 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 ** Time : 0.52000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.202095 1.373083 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 Cell parameter : a (A) = 9.345864 9.198214 Cell parameter : b (A) = 8.791858 9.146761 Cell parameter : c (A) = 9.069713 9.161900 Cell angle : alpha (o) = 85.517535 94.748070 Cell angle : beta (o) = 107.495888 94.900368 Cell angle : gamma (o) = 93.734636 94.808503 Cell volume : (A**3) = 707.906202 759.472240 ** Time : 0.52500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.145526 1.370916 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 Cell parameter : a (A) = 9.331390 9.199483 Cell parameter : b (A) = 8.793935 9.143401 Cell parameter : c (A) = 9.032934 9.160672 Cell angle : alpha (o) = 85.343420 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 ** Time : 0.53000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100553 1.368365 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 Cell parameter : a (A) = 9.315956 9.200581 Cell parameter : b (A) = 8.805332 9.140212 Cell parameter : c (A) = 8.997316 9.159131 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 ** Time : 0.53500 ps : Properties: Instantaneous Averaged 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 Cell parameter : b (A) = 8.825974 9.137275 Cell parameter : c (A) = 8.964021 9.157307 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 ** Time : 0.54000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.083603 1.363031 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 Cell parameter : b (A) = 8.854585 9.134657 Cell parameter : c (A) = 8.933427 9.155234 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 ** Time : 0.54500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.128536 1.360880 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 Cell parameter : a (A) = 9.264026 9.202828 Cell parameter : b (A) = 8.888863 9.132402 Cell parameter : c (A) = 8.905260 9.152941 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 ** Time : 0.55000 ps : Properties: Instantaneous Averaged 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 Cell parameter : b (A) = 8.925912 9.130525 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 ** Time : 0.55500 ps : Properties: Instantaneous Averaged 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 Pressure (GPa) = 0.042666 0.004847 Cell parameter : a (A) = 9.220069 9.203346 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 ** Time : 0.56000 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.195444 9.203276 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 ** Time : 0.56500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.579570 1.362718 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 Cell parameter : a (A) = 9.170848 9.202989 Cell parameter : b (A) = 9.028801 9.126964 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 ** Time : 0.57000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.557455 1.364426 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 Cell parameter : a (A) = 9.148510 9.202511 Cell parameter : b (A) = 9.057132 9.126351 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 ** Time : 0.57500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.481642 1.365445 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 Cell parameter : b (A) = 9.084014 9.125983 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 ** Time : 0.58000 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.119754 9.201180 Cell parameter : b (A) = 9.111259 9.125856 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 ** Time : 0.58500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.427035 1.366522 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 Cell parameter : a (A) = 9.115767 9.200450 Cell parameter : b (A) = 9.139789 9.125975 Cell parameter : c (A) = 8.855268 9.131047 Cell angle : alpha (o) = 90.735532 93.901759 Cell angle : beta (o) = 103.097039 96.175414 Cell angle : gamma (o) = 91.568091 94.540290 Cell volume : (A**3) = 718.189144 753.099508 ** Time : 0.59000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.449944 1.367229 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 Cell parameter : a (A) = 9.117617 9.199748 Cell parameter : b (A) = 9.168720 9.126338 Cell parameter : c (A) = 8.905048 9.129132 Cell angle : alpha (o) = 91.551796 93.881844 Cell angle : beta (o) = 102.198196 96.226455 Cell angle : gamma (o) = 91.472668 94.514293 Cell volume : (A**3) = 726.983732 752.878188 ** Time : 0.59500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.470328 1.368096 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 Cell parameter : a (A) = 9.122334 9.199097 Cell parameter : b (A) = 9.195248 9.126917 Cell parameter : c (A) = 8.966917 9.127769 Cell angle : alpha (o) = 92.370062 93.869140 Cell angle : beta (o) = 101.218406 96.268404 Cell angle : gamma (o) = 91.385907 94.488004 Cell volume : (A**3) = 736.762402 752.742761 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.480791 1.369035 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 Cell parameter : b (A) = 9.215392 9.127654 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 ** Time : 0.60500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.488975 1.370026 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 Cell parameter : b (A) = 9.225302 9.128461 Cell parameter : c (A) = 9.103866 9.126807 Cell angle : alpha (o) = 93.988230 93.864457 Cell angle : beta (o) = 99.007255 96.323157 Cell angle : gamma (o) = 91.311964 94.435617 Cell volume : (A**3) = 754.611322 752.705660 ** Time : 0.61000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.500520 1.371096 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 Cell parameter : a (A) = 9.115466 9.197202 Cell parameter : b (A) = 9.222621 9.129233 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 ** Time : 0.61500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.513206 1.372251 Potential energy (eV) = -1537.877944 -1539.886254 Total energy (eV) = -1536.364738 -1538.514003 Temperature (K) = 334.476277 303.319922 Pressure (GPa) = -1.699290 -0.002221 Cell parameter : a (A) = 9.097575 9.196392 Cell parameter : b (A) = 9.207389 9.129868 Cell parameter : c (A) = 9.220723 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 ** Time : 0.62000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.522331 1.373461 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 Cell parameter : a (A) = 9.071977 9.195388 Cell parameter : b (A) = 9.182219 9.130290 Cell parameter : c (A) = 9.263167 9.128988 Cell angle : alpha (o) = 96.362101 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 ** Time : 0.62500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.525645 1.374679 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 Cell parameter : a (A) = 9.041317 9.194156 Cell parameter : b (A) = 9.151734 9.130462 Cell parameter : c (A) = 9.294557 9.130313 Cell angle : alpha (o) = 97.151549 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 ** Time : 0.63000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.522550 1.375852 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 Cell parameter : a (A) = 9.008978 9.192686 Cell parameter : b (A) = 9.121521 9.130391 Cell parameter : c (A) = 9.316490 9.131790 Cell angle : alpha (o) = 97.945537 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 ** Time : 0.63500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.512032 1.376925 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 Cell parameter : a (A) = 8.978059 9.190996 Cell parameter : b (A) = 9.096936 9.130127 Cell parameter : c (A) = 9.331026 9.133359 Cell angle : alpha (o) = 98.744671 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 ** Time : 0.64000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.493147 1.377833 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 Cell parameter : a (A) = 8.950532 9.189118 Cell parameter : b (A) = 9.082124 9.129752 Cell parameter : c (A) = 9.339830 9.134972 Cell angle : alpha (o) = 99.546598 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 ** Time : 0.64500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466343 1.378519 Potential energy (eV) = -1530.795004 -1539.613783 Total energy (eV) = -1529.328661 -1538.235264 Temperature (K) = 324.117898 304.705336 Pressure (GPa) = 0.320799 -0.018299 Cell parameter : a (A) = 8.926842 9.187084 Cell parameter : b (A) = 9.079435 9.129362 Cell parameter : c (A) = 9.343649 9.136590 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 ** Time : 0.65000 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 8.906048 9.184923 Cell parameter : b (A) = 9.089336 9.129055 Cell parameter : c (A) = 9.342239 9.138172 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 ** Time : 0.65500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.395578 1.379067 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 Cell parameter : a (A) = 8.886407 9.182644 Cell parameter : b (A) = 9.110723 9.128915 Cell parameter : c (A) = 9.334702 9.139672 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 ** Time : 0.66000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354221 1.378879 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 Cell parameter : a (A) = 8.866196 9.180247 Cell parameter : b (A) = 9.141476 9.129010 Cell parameter : c (A) = 9.320041 9.141038 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 ** Time : 0.66500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.309459 1.378357 Potential energy (eV) = -1529.185670 -1539.303089 Total energy (eV) = -1527.876211 -1537.924732 Temperature (K) = 289.440519 304.669524 Pressure (GPa) = -0.036404 -0.016070 Cell parameter : a (A) = 8.844492 9.177722 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 ** Time : 0.67000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261303 1.377483 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 Cell parameter : a (A) = 8.821692 9.175065 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 ** Time : 0.67500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.210627 1.376247 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 ** Time : 0.68000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.160757 1.374663 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 Cell parameter : a (A) = 8.781135 9.169408 Cell parameter : b (A) = 9.307840 9.132364 Cell parameter : c (A) = 9.192066 9.144170 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 ** Time : 0.68500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.116937 1.372782 Potential energy (eV) = -1532.736260 -1539.066177 Total energy (eV) = -1531.619322 -1537.693396 Temperature (K) = 246.885807 303.437191 Pressure (GPa) = 0.602239 -0.005754 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 ** Time : 0.69000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.081969 1.370674 Potential energy (eV) = -1533.885946 -1539.028639 Total energy (eV) = -1532.803977 -1537.657965 Temperature (K) = 239.156446 302.971388 Pressure (GPa) = 0.602801 -0.001352 Cell parameter : a (A) = 8.767513 9.163598 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 ** Time : 0.69500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.053628 1.368393 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 Cell parameter : a (A) = 8.776541 9.160813 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 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.030512 1.365980 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 Cell parameter : a (A) = 8.796327 9.158210 Cell parameter : b (A) = 9.433291 9.139872 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 ** Time : 0.70500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.020937 1.363533 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 Cell parameter : b (A) = 9.441477 9.142011 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 ** Time : 0.71000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.046383 1.361299 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 Cell parameter : a (A) = 8.859538 9.153760 Cell parameter : b (A) = 9.437392 9.144091 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 ** Time : 0.71500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.135088 1.359717 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 ** Time : 0.72000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.289929 1.359233 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 Cell parameter : a (A) = 8.934415 9.150453 Cell parameter : b (A) = 9.394763 9.147757 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 ** Time : 0.72500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.444992 1.359824 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 ** Time : 0.73000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.515363 1.360890 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 ** Time : 0.73500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.504627 1.361867 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 ** Time : 0.74000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.477962 1.362652 Potential energy (eV) = -1538.629027 -1538.943073 Total energy (eV) = -1537.151065 -1537.580421 Temperature (K) = 326.686114 301.198121 Pressure (GPa) = 1.054526 0.012421 Cell parameter : a (A) = 9.071675 9.146971 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 ** Time : 0.74500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.479538 1.363436 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 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.495189 1.364315 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 Cell parameter : a (A) = 9.138391 9.146633 Cell parameter : b (A) = 9.161938 9.152228 Cell parameter : c (A) = 8.859903 9.122964 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 ** Time : 0.75500 ps : Properties: Instantaneous Averaged 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 ** Time : 0.76000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.448638 1.365660 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 Cell parameter : b (A) = 9.095972 9.151701 Cell parameter : c (A) = 9.001294 9.120860 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 ** Time : 0.76500 ps : Properties: Instantaneous Averaged 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 Pressure (GPa) = -0.718523 0.020212 Cell parameter : a (A) = 9.229550 9.147710 Cell parameter : b (A) = 9.062782 9.151119 Cell parameter : c (A) = 9.082642 9.120610 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 ** Time : 0.77000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.434752 1.366497 Potential energy (eV) = -1538.752971 -1538.939360 Total energy (eV) = -1537.318219 -1537.572863 Temperature (K) = 317.134971 302.048096 Pressure (GPa) = -1.128174 0.012608 Cell parameter : a (A) = 9.247730 9.148359 Cell parameter : b (A) = 9.027175 9.150315 Cell parameter : c (A) = 9.161568 9.120876 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 ** Time : 0.77500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.459366 1.367096 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 Cell parameter : a (A) = 9.255738 9.149052 Cell parameter : b (A) = 8.988409 9.149270 Cell parameter : c (A) = 9.231893 9.121592 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 ** Time : 0.78000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471808 1.367768 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 Cell parameter : a (A) = 9.253288 9.149720 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 ** Time : 0.78500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466062 1.368394 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 Cell parameter : a (A) = 9.242054 9.150308 Cell parameter : b (A) = 8.904716 9.146424 Cell parameter : c (A) = 9.332819 9.124007 Cell angle : alpha (o) = 94.854435 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 ** Time : 0.79000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.454951 1.368941 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 Cell parameter : a (A) = 9.225257 9.150783 Cell parameter : b (A) = 8.864274 9.144638 Cell parameter : c (A) = 9.362439 9.125516 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 ** Time : 0.79500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.445683 1.369424 Potential energy (eV) = -1536.494804 -1538.896804 Total energy (eV) = -1535.049121 -1537.527380 Temperature (K) = 319.551129 302.695061 Pressure (GPa) = -0.170344 -0.014719 Cell parameter : a (A) = 9.206850 9.151135 Cell parameter : b (A) = 8.828621 9.142651 Cell parameter : c (A) = 9.380549 9.127120 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 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.433024 1.369822 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 Cell parameter : b (A) = 8.800158 9.140510 Cell parameter : c (A) = 9.389881 9.128762 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 ** Time : 0.80500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.410480 1.370074 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 Cell parameter : c (A) = 9.392818 9.130402 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 ** Time : 0.81000 ps : Properties: Instantaneous Averaged 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 ** Time : 0.81500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338865 1.369931 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 ** Time : 0.82000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.295816 1.369479 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 Cell parameter : c (A) = 9.373023 9.135018 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 ** Time : 0.82500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.249429 1.368751 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 Cell parameter : a (A) = 9.191099 9.152260 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 ** Time : 0.83000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.200297 1.367737 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 Cell parameter : a (A) = 9.201888 9.152559 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 ** Time : 0.83500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150609 1.366436 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 Cell parameter : a (A) = 9.212650 9.152919 Cell parameter : b (A) = 8.764582 9.124820 Cell parameter : c (A) = 9.307205 9.138568 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 ** Time : 0.84000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.105035 1.364880 Potential energy (eV) = -1536.428812 -1538.693024 Total energy (eV) = -1535.323776 -1537.328144 Temperature (K) = 244.255056 301.690724 Pressure (GPa) = 0.221235 -0.009841 Cell parameter : a (A) = 9.222630 9.153334 Cell parameter : b (A) = 8.766131 9.122685 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 ** Time : 0.84500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 9.231681 9.153797 Cell parameter : b (A) = 8.769858 9.120597 Cell parameter : c (A) = 9.243633 9.140005 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 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.056103 1.361334 Potential energy (eV) = -1538.097438 -1538.681272 Total energy (eV) = -1537.041335 -1537.319938 Temperature (K) = 233.439163 300.906900 Pressure (GPa) = 0.598171 -0.003627 Cell parameter : a (A) = 9.240028 9.154305 Cell parameter : b (A) = 8.777614 9.118580 Cell parameter : c (A) = 9.210775 9.140422 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 ** Time : 0.85500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.065849 1.359606 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 Cell parameter : a (A) = 9.247941 9.154852 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 ** Time : 0.86000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.098606 1.358089 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 Cell parameter : a (A) = 9.255420 9.155437 Cell parameter : b (A) = 8.809436 9.114876 Cell parameter : c (A) = 9.149088 9.140697 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 ** Time : 0.86500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.151297 1.356894 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 Cell parameter : a (A) = 9.261994 9.156053 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 ** Time : 0.87000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237434 1.356207 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 Cell parameter : a (A) = 9.266703 9.156689 Cell parameter : b (A) = 8.857317 9.111773 Cell parameter : c (A) = 9.090586 9.140290 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 ** Time : 0.87500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.404678 1.356484 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 Cell parameter : c (A) = 9.059850 9.139830 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 ** Time : 0.88000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.670361 1.358267 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 Cell parameter : a (A) = 9.265950 9.157944 Cell parameter : b (A) = 8.901762 9.109269 Cell parameter : c (A) = 9.028403 9.139197 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 ** Time : 0.88500 ps : Properties: Instantaneous Averaged 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 Pressure (GPa) = 0.254167 0.000771 Cell parameter : a (A) = 9.259487 9.158518 Cell parameter : b (A) = 8.918951 9.108194 Cell parameter : c (A) = 8.999547 9.138408 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 ** Time : 0.89000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.663847 1.362635 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 Cell parameter : a (A) = 9.250199 9.159033 Cell parameter : b (A) = 8.934958 9.107221 Cell parameter : c (A) = 8.978970 9.137513 Cell angle : alpha (o) = 88.760350 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 ** Time : 0.89500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407745 1.362887 Potential energy (eV) = -1539.193461 -1538.701867 Total energy (eV) = -1537.785716 -1537.338980 Temperature (K) = 311.165440 301.250123 Pressure (GPa) = 1.278066 0.012590 Cell parameter : a (A) = 9.240350 9.159487 Cell parameter : b (A) = 8.953638 9.106363 Cell parameter : c (A) = 8.972616 9.136591 Cell angle : alpha (o) = 89.521585 94.545796 Cell angle : beta (o) = 98.964075 95.536625 Cell angle : gamma (o) = 95.434248 94.305946 Cell volume : (A**3) = 729.969092 747.068188 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.318162 1.362639 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 Cell parameter : a (A) = 9.232195 9.159891 Cell parameter : b (A) = 8.978545 9.105653 Cell parameter : c (A) = 8.984281 9.135745 Cell angle : alpha (o) = 90.366950 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 ** Time : 0.90500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.376737 1.362716 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 Cell parameter : a (A) = 9.226613 9.160259 Cell parameter : b (A) = 9.011095 9.105130 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 ** Time : 0.91000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.448119 1.363186 Potential energy (eV) = -1539.708079 -1538.715824 Total energy (eV) = -1538.259960 -1537.352639 Temperature (K) = 320.089652 301.316139 Pressure (GPa) = 0.201834 0.025562 Cell parameter : a (A) = 9.222262 9.160600 Cell parameter : b (A) = 9.049707 9.104826 Cell parameter : c (A) = 9.059213 9.134657 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 ** Time : 0.91500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.453563 1.363680 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 Cell parameter : b (A) = 9.090253 9.104746 Cell parameter : c (A) = 9.112795 9.134538 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 ** Time : 0.92000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.423795 1.364006 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 Cell parameter : c (A) = 9.167200 9.134715 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 ** Time : 0.92500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407767 1.364243 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 Cell parameter : c (A) = 9.215013 9.135149 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 ** Time : 0.93000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.412637 1.364503 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 Cell parameter : c (A) = 9.251012 9.135772 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 ** Time : 0.93500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.420274 1.364801 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 Cell parameter : b (A) = 9.186070 9.105965 Cell parameter : c (A) = 9.273217 9.136507 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 ** Time : 0.94000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.418619 1.365088 Potential energy (eV) = -1538.497996 -1538.733010 Total energy (eV) = -1537.079377 -1537.367923 Temperature (K) = 313.569062 301.736513 Pressure (GPa) = -0.797160 -0.018510 Cell parameter : a (A) = 9.049415 9.160232 Cell parameter : b (A) = 9.189074 9.106407 Cell parameter : c (A) = 9.282892 9.137286 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 ** Time : 0.94500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.412360 1.365338 Potential energy (eV) = -1538.032047 -1538.729302 Total energy (eV) = -1536.619687 -1537.363964 Temperature (K) = 312.185544 301.791799 Pressure (GPa) = -0.094925 -0.019052 Cell parameter : a (A) = 8.996677 9.159366 Cell parameter : b (A) = 9.189643 9.106847 Cell parameter : c (A) = 9.283602 9.138060 Cell angle : alpha (o) = 99.152109 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 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.409217 1.365569 Potential energy (eV) = -1537.517346 -1538.722923 Total energy (eV) = -1536.108128 -1537.357354 Temperature (K) = 311.490858 301.842846 Pressure (GPa) = 0.467828 -0.016636 Cell parameter : a (A) = 8.947930 9.158254 Cell parameter : b (A) = 9.192097 9.107296 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 ** Time : 0.95500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.406702 1.365784 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 Cell parameter : b (A) = 9.199543 9.107779 Cell parameter : c (A) = 9.275118 9.139520 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 ** Time : 0.96000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.396396 1.365943 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 Cell parameter : a (A) = 8.876427 9.155478 Cell parameter : b (A) = 9.213073 9.108327 Cell parameter : c (A) = 9.271725 9.140208 Cell angle : alpha (o) = 101.578529 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 ** Time : 0.96500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 8.854852 9.153921 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 ** Time : 0.97000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345631 1.365885 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 Cell parameter : a (A) = 8.839911 9.152302 Cell parameter : b (A) = 9.252161 9.109704 Cell parameter : c (A) = 9.266796 9.141527 Cell angle : alpha (o) = 102.863053 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 ** Time : 0.97500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 8.828078 9.150639 Cell parameter : b (A) = 9.271086 9.110532 Cell parameter : c (A) = 9.260906 9.142139 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 ** Time : 0.98000 ps : Properties: Instantaneous Averaged 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 Pressure (GPa) = -0.687376 -0.013469 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 ** Time : 0.98500 ps : Properties: Instantaneous Averaged 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 Cell parameter : a (A) = 8.802008 9.147172 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 ** Time : 0.99000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.189246 1.363608 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 Cell parameter : b (A) = 9.288743 9.113223 Cell parameter : c (A) = 9.206416 9.143456 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 ** Time : 0.99500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.143620 1.362503 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 Cell parameter : a (A) = 8.768617 9.143453 Cell parameter : b (A) = 9.279256 9.114057 Cell parameter : c (A) = 9.176818 9.143624 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 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.105534 1.361218 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 Cell parameter : b (A) = 9.264744 9.114811 Cell parameter : c (A) = 9.145234 9.143632 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 Average number of iterations to optimise shell positions : 7.82 Peak dynamic memory used = 0.71 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total CPU time 38.1286 -------------------------------------------------------------------------------- Dump file written as example20.grs Job Finished at 16:34.21 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example21.gin | tee ./example21.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * qok - running with non charge neutral cell is OK * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * Example of defect impurity calc : Li substituted into MgO * * Neutralising charge background * ******************************************************************************** Job Started at 16:34.34 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = LiMg3O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Charge on solid = -1.000000 =>neutralising background added Cartesian lattice vectors (Angstroms) : 4.212000 0.000000 0.000000 0.000000 4.212000 0.000000 0.000000 0.000000 4.212000 Cell parameters (Angstroms/Degrees): a = 4.2120 alpha = 90.0000 b = 4.2120 beta = 90.0000 c = 4.2120 gamma = 90.0000 Initial cell volume = 74.724856 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Li c 0.000000 0.000000 0.000000 1.00000 1.000000 2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 5 O c 0.500000 * 0.500000 * 0.500000 * 0.86902 1.000000 6 O c 0.500000 * 0.000000 * 0.000000 * 0.86902 1.000000 7 O c 0.000000 * 0.500000 * 0.000000 * 0.86902 1.000000 8 O c 0.000000 * 0.000000 * 0.500000 * 0.86902 1.000000 9 O s 0.500000 * 0.500000 * 0.500000 * -2.86902 1.000000 10 O s 0.500000 * 0.000000 * 0.000000 * -2.86902 1.000000 11 O s 0.000000 * 0.500000 * 0.000000 * -2.86902 1.000000 12 O s 0.000000 * 0.000000 * 0.500000 * -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Li Core 3 6.94 1.000000 0.680 0.000 1.800 Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 8.000 Li c O s Buckingham 816. 0.261 0.00 0.00 0.000 8.000 O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 10.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 22.67289469 eV Monopole - monopole (real) = -50.15624461 eV Monopole - monopole (recip)= -120.84945668 eV Monopole - monopole (total)= -171.00570129 eV Neutralising energy = -1.12972647 eV -------------------------------------------------------------------------------- Total lattice energy = -149.46253307 eV -------------------------------------------------------------------------------- Total lattice energy = -14420.8497 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 33 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of bulk optimisation : Cycle: 0 Energy: -149.462533 Gnorm: 0.000000 CPU: 0.185 **** Optimisation achieved **** Final energy = -149.46253307 eV Final Gnorm = 0.00000000 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 22.67289469 eV Monopole - monopole (real) = -50.15624461 eV Monopole - monopole (recip)= -120.84945668 eV Monopole - monopole (total)= -171.00570129 eV Neutralising energy = -1.12972647 eV -------------------------------------------------------------------------------- Total lattice energy = -149.46253307 eV -------------------------------------------------------------------------------- Total lattice energy = -14420.8497 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Li c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 0.500000 0.500000 0.000000 3 Mg c 0.500000 0.000000 0.500000 0.000000 4 Mg c 0.500000 0.500000 0.000000 0.000000 5 O c 0.500000 0.500000 0.500000 0.000000 6 O c 0.500000 0.000000 0.000000 0.000000 7 O c 0.000000 0.500000 0.000000 0.000000 8 O c 0.000000 0.000000 0.500000 0.000000 9 O s 0.500000 0.500000 0.500000 0.000000 10 O s 0.500000 0.000000 0.000000 0.000000 11 O s 0.000000 0.500000 0.000000 0.000000 12 O s 0.000000 0.000000 0.500000 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Li c 0.000000 0.000000 0.000000 0.000000 2 Mg c -0.000000 0.000000 0.000000 0.000000 3 Mg c 0.000000 -0.000000 0.000000 0.000000 4 Mg c 0.000000 0.000000 0.000000 0.000000 5 O c -0.000000 0.000000 0.000000 0.000000 6 O c -0.000000 -0.000000 -0.000000 0.000000 7 O c 0.000000 0.000000 -0.000000 0.000000 8 O c 0.000000 -0.000000 0.000000 0.000000 9 O s 0.000000 0.000000 -0.000000 0.000000 10 O s -0.000000 -0.000000 -0.000000 0.000000 11 O s 0.000000 0.000000 -0.000000 0.000000 12 O s 0.000000 -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.1869 seconds Peak dynamic memory used = 0.49 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.1265 Calculation of real space energy and derivatives 0.0003 Global summation overhead 0.1266 -------------------------------------------------------------------------------- Total CPU time 0.1871 -------------------------------------------------------------------------------- Job Finished at 16:34.34 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example22.gin | tee ./example22.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * noflags - no flags to be read in, assumed to all be zero * * molecule - molecule option activated, Coulomb subtract within molecule * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * example of a molecular crystal - urea * * energy surface fit, rather than empirical structure fit * * fit bonded potentials to C to surface from distorting * * C along z axis - energies are not real ones! * ******************************************************************************** Job Started at 16:34.45 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 4 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 5 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Symmetry : Crystal family : Tetragonal Crystal class (Groth - 1921) : Tetragonal Scalenohedral Space group (noncentrosymmetric) : P -4 21 M Patterson group : P 4/m m m Cartesian lattice vectors (Angstroms) : 5.565000 0.000000 0.000000 0.000000 5.565000 0.000000 0.000000 0.000000 4.684000 Cell parameters (Angstroms/Degrees): a = 5.5650 alpha = 90.0000 b = 5.5650 beta = 90.0000 c = 4.6840 gamma = 90.0000 Initial cell volume = 145.059850 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.326000 0.38000 1.000000 2 O c 0.000000 0.500000 0.585300 -0.38000 1.000000 3 N c 0.145900 0.645900 0.176600 -0.83000 1.000000 4 H c 0.257500 0.757500 0.282700 0.41500 1.000000 5 H c 0.144100 0.644100 0.962000 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 3 x 3 y 1.00000 0.5000 3 4 x 4 y 1.00000 0.5000 4 5 x 5 y 1.00000 0.5000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 2 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 5 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Symmetry : Crystal family : Tetragonal Crystal class (Groth - 1921) : Tetragonal Scalenohedral Space group (noncentrosymmetric) : P -4 21 M Patterson group : P 4/m m m Cartesian lattice vectors (Angstroms) : 5.565000 0.000000 0.000000 0.000000 5.565000 0.000000 0.000000 0.000000 4.684000 Cell parameters (Angstroms/Degrees): a = 5.5650 alpha = 90.0000 b = 5.5650 beta = 90.0000 c = 4.6840 gamma = 90.0000 Initial cell volume = 145.059850 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.327000 0.38000 1.000000 2 O c 0.000000 0.500000 0.585300 -0.38000 1.000000 3 N c 0.145900 0.645900 0.176600 -0.83000 1.000000 4 H c 0.257500 0.757500 0.282700 0.41500 1.000000 5 H c 0.144100 0.644100 0.962000 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 3 x 3 y 1.00000 0.5000 3 4 x 4 y 1.00000 0.5000 4 5 x 5 y 1.00000 0.5000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 3 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 5 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Symmetry : Crystal family : Tetragonal Crystal class (Groth - 1921) : Tetragonal Scalenohedral Space group (noncentrosymmetric) : P -4 21 M Patterson group : P 4/m m m Cartesian lattice vectors (Angstroms) : 5.565000 0.000000 0.000000 0.000000 5.565000 0.000000 0.000000 0.000000 4.684000 Cell parameters (Angstroms/Degrees): a = 5.5650 alpha = 90.0000 b = 5.5650 beta = 90.0000 c = 4.6840 gamma = 90.0000 Initial cell volume = 145.059850 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.325000 0.38000 1.000000 2 O c 0.000000 0.500000 0.585300 -0.38000 1.000000 3 N c 0.145900 0.645900 0.176600 -0.83000 1.000000 4 H c 0.257500 0.757500 0.282700 0.41500 1.000000 5 H c 0.144100 0.644100 0.962000 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 3 x 3 y 1.00000 0.5000 3 4 x 4 y 1.00000 0.5000 4 5 x 5 y 1.00000 0.5000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 4 * ******************************************************************************** Formula = C2O2N4H8 Number of irreducible atoms/shells = 5 Total number atoms/shells = 16 Dimensionality = 3 : Bulk Symmetry : Crystal family : Tetragonal Crystal class (Groth - 1921) : Tetragonal Scalenohedral Space group (noncentrosymmetric) : P -4 21 M Patterson group : P 4/m m m Cartesian lattice vectors (Angstroms) : 5.565000 0.000000 0.000000 0.000000 5.565000 0.000000 0.000000 0.000000 4.684000 Cell parameters (Angstroms/Degrees): a = 5.5650 alpha = 90.0000 b = 5.5650 beta = 90.0000 c = 4.6840 gamma = 90.0000 Initial cell volume = 145.059850 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.500000 0.328000 0.38000 1.000000 2 O c 0.000000 0.500000 0.585300 -0.38000 1.000000 3 N c 0.145900 0.645900 0.176600 -0.83000 1.000000 4 H c 0.257500 0.757500 0.282700 0.41500 1.000000 5 H c 0.144100 0.644100 0.962000 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 2 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 : H c 10 H c 13 H c 14 2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 : H c 12 H c 15 H c 16 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 3 x 3 y 1.00000 0.5000 3 4 x 4 y 1.00000 0.5000 4 5 x 5 y 1.00000 0.5000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.380000 0.770 0.000 1.530 O Core 8 16.00 -0.380000 0.730 0.000 1.360 N Core 7 14.01 -0.830000 0.750 0.000 1.480 H Core 1 1.01 0.415000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.23 0.00 0.000 1.600 C c N c Morse 4.21 2.00 1.32 0.00 0.000 1.600 H c N c Morse 3.82 2.28 1.03 0.00 0.000 1.600 -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 40.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 40.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 40.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 40.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 40.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 40.000 -------------------------------------------------------------------------------- Energy shifts for configurations : -------------------------------------------------------------------------------- Configuration Energy (eV) Scale Factor -------------------------------------------------------------------------------- 1 1.00000 1.000 2 1.00000 1.000 3 1.00000 1.000 4 1.00000 1.000 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 0.00 0.00 0.00 1.60 1.60 3.00 N c H c C c 3.252 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.60 2.60 N c H c H c 2.862 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.40 2.30 C c N c N c 8.846 0.0000 0.0000 118.000 0.00 0.00 0.00 1.60 1.60 2.80 -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 1.40 1.40 1.30 0.00 N c C c N c H c 0.2170E-02 - 2 0.00 1.60 1.60 1.30 0.00 O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- Number of variables = 2 Number of observables = 4 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Energy -3.357918 100.0000 1 2 Energy -3.085802 100.0000 2 3 Energy -3.113013 100.0000 3 4 Energy -2.541568 100.0000 4 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 1.000000 Energy shift 0 2 1.230000 Morse r0 -------------------------------------------------------------------------------- Symmetry constraints used for fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Dumpfile to be written after every cycle Start of fitting : Cycle: 0 Sum sqs: 1333599.933571 Gnorm: 123564.333689 CPU: 0.194 ** Hessian calculated ** 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 ** Hessian calculated ** 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 ** Hessian calculated ** Cycle: 41 Sum sqs: 15.174692 Gnorm: 0.067373 CPU: 1.853 **** Fit completed successfully **** Final sum of squares = 15.174692 Final gradient norm = 0.067373 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 1.000000 55.504920 Energy shift 0 2 1.230000 1.411742 Morse r0 -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 0.000613 Energy shift 0 2 0.067370 Morse r0 -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.41 0.00 0.000 1.600 C c N c Morse 4.21 2.00 1.32 0.00 0.000 1.600 H c N c Morse 3.82 2.28 1.03 0.00 0.000 1.600 -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 40.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 40.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 40.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 40.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 40.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 40.000 -------------------------------------------------------------------------------- Energy shifts for configurations : -------------------------------------------------------------------------------- Configuration Energy (eV) Scale Factor -------------------------------------------------------------------------------- 1 55.5049 1.000 2 55.5049 1.000 3 55.5049 1.000 4 55.5049 1.000 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 0.00 0.00 0.00 1.60 1.60 3.00 N c H c C c 3.252 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.60 2.60 N c H c H c 2.862 0.0000 0.0000 120.000 0.00 0.00 0.00 1.40 1.40 2.30 C c N c N c 8.846 0.0000 0.0000 118.000 0.00 0.00 0.00 1.60 1.60 2.80 -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 1.40 1.40 1.30 0.00 N c C c N c H c 0.2170E-02 - 2 0.00 1.60 1.60 1.30 0.00 O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- Total time to end of fitting = 1.8796 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -55.54335067 eV Three-body potentials = 0.00410704 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.81938481 eV Monopole - monopole (recip)= -16.22773784 eV Monopole - monopole (total)= -1.40835304 eV Dispersion (real+recip) = -1.68656695 eV Energy shift = 55.50491956 eV -------------------------------------------------------------------------------- Total lattice energy = -3.12924405 eV -------------------------------------------------------------------------------- Total lattice energy = -301.9242 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 2 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -55.34936904 eV Three-body potentials = 0.00735094 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.82259804 eV Monopole - monopole (recip)= -16.22768625 eV Monopole - monopole (total)= -1.40508821 eV Dispersion (real+recip) = -1.68663536 eV Energy shift = 55.50491956 eV -------------------------------------------------------------------------------- Total lattice energy = -2.92882211 eV -------------------------------------------------------------------------------- Total lattice energy = -282.5866 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 3 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -55.72954160 eV Three-body potentials = 0.00191828 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.81617008 eV Monopole - monopole (recip)= -16.22778555 eV Monopole - monopole (total)= -1.41161547 eV Dispersion (real+recip) = -1.68650942 eV Energy shift = 55.50491956 eV -------------------------------------------------------------------------------- Total lattice energy = -3.32082864 eV -------------------------------------------------------------------------------- Total lattice energy = -320.4092 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 4 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -55.14742591 eV Three-body potentials = 0.01163844 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 14.82580980 eV Monopole - monopole (recip)= -16.22763078 eV Monopole - monopole (total)= -1.40182098 eV Dispersion (real+recip) = -1.68671462 eV Energy shift = 55.50491956 eV -------------------------------------------------------------------------------- Total lattice energy = -2.71940351 eV -------------------------------------------------------------------------------- Total lattice energy = -262.3809 kJ/(mole unit cells) -------------------------------------------------------------------------------- Peak dynamic memory used = 0.55 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0044 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 -------------------------------------------------------------------------------- Total CPU time 1.8845 -------------------------------------------------------------------------------- Dump file written as example22.grs Job Finished at 16:34.47 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example23.gin | tee ./example23.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * cost - will calculate the cost function and energy for the lattice * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:35.00 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Ti2O4 Number of irreducible atoms/shells = 6 Total number atoms/shells = 6 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.492300 0.000000 0.000000 0.000000 4.492300 0.000000 0.000000 0.000000 2.893000 Cell parameters (Angstroms/Degrees): a = 4.4923 alpha = 90.0000 b = 4.4923 beta = 90.0000 c = 2.8930 gamma = 90.0000 Initial cell volume = 58.382937 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 4.00000 1.000000 2 Ti2 c 0.502140 0.502350 0.500000 4.00000 1.000000 3 O1 c 0.680070 0.680100 1.000000 -2.00000 1.000000 4 O2 c 0.826070 0.177760 0.500000 -2.00000 1.000000 5 O3 c 0.177950 0.825880 0.500000 -2.00000 1.000000 6 O4 c 0.328240 0.328270 1.000000 -2.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ti1 Core 22 47.88 4.000000 1.470 0.000 2.190 Ti2 Core 22 47.88 4.000000 1.470 0.000 2.190 O1 Core 8 16.00 -2.000000 0.730 0.000 1.360 O2 Core 8 16.00 -2.000000 0.730 0.000 1.360 O3 Core 8 16.00 -2.000000 0.730 0.000 1.360 O4 Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Ti c Buckingham 754. 0.388 0.00 0.00 0.000 10.000 O c O c Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 69.40833212 eV Monopole - monopole (real) = -88.66804953 eV Monopole - monopole (recip)= -204.03904518 eV Monopole - monopole (total)= -292.70709471 eV -------------------------------------------------------------------------------- Total lattice energy = -223.29876259 eV -------------------------------------------------------------------------------- Total lattice energy = -21544.9172 kJ/(mole unit cells) -------------------------------------------------------------------------------- The value of the cost function for this initial structure is 56.8233833 -------------------------------------------------------------------------------- Peak dynamic memory used = 0.47 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.1473 Global summation overhead 0.1473 -------------------------------------------------------------------------------- Total CPU time 0.2060 -------------------------------------------------------------------------------- Job Finished at 16:35.00 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example24.gin | tee ./example24.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * conv - constant volume calculation * * genetic - use genetic algorithm to search conformation space * * predict - use global minimiser * * optimise - will optimise best possible structures found w.r.t. energy * * cost - will use Pannetier type cost function in global minimisers * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * This version of example24 has been changed by removing the C6 * * term for the O-O interaction. This caused the energy to tend * * to negative infinity for some configurations. * ******************************************************************************** Job Started at 16:35.14 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 2 ******************************************************************************** * Input for Configuration = 1 : rutile * ******************************************************************************** Formula = Ti2O4 Number of irreducible atoms/shells = 6 Total number atoms/shells = 6 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.492300 0.000000 0.000000 0.000000 4.492300 0.000000 0.000000 0.000000 2.893000 Cell parameters (Angstroms/Degrees): a = 4.4923 alpha = 90.0000 b = 4.4923 beta = 90.0000 c = 2.8930 gamma = 90.0000 Initial cell volume = 58.382937 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa ******************************************************************************** * Input for Configuration = 2 : anatase * ******************************************************************************** Formula = Ti4O8 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 3.776000 0.000000 0.000000 0.000000 3.776000 0.000000 0.000000 0.000000 9.486000 Cell parameters (Angstroms/Degrees): a = 3.7760 alpha = 90.0000 b = 3.7760 beta = 90.0000 c = 9.4860 gamma = 90.0000 Initial cell volume = 135.253058 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ti1 Core 22 47.88 4.000000 1.470 0.000 2.190 Ti2 Core 22 47.88 4.000000 1.470 0.000 2.190 O1 Core 8 16.00 -2.000000 0.730 0.000 1.360 O2 Core 8 16.00 -2.000000 0.730 0.000 1.360 O3 Core 8 16.00 -2.000000 0.730 0.000 1.360 O4 Core 8 16.00 -2.000000 0.730 0.000 1.360 Ti3 Core 22 47.88 4.000000 1.470 0.000 2.190 Ti4 Core 22 47.88 4.000000 1.470 0.000 2.190 O5 Core 8 16.00 -2.000000 0.730 0.000 1.360 O6 Core 8 16.00 -2.000000 0.730 0.000 1.360 O7 Core 8 16.00 -2.000000 0.730 0.000 1.360 O8 Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Ti c Buckingham 754. 0.388 0.00 0.00 0.000 10.000 O c O c Buckingham 0.228E+05 0.149 0.00 0.00 0.000 10.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : rutile * ******************************************************************************** Welcome to GULPs General Algorithm for Structure Prediction by Simulated Annealing or Genetics! -------------------------------------------------------------------------------- Maximum number of cycles = 300 Initial #configurations = 100 Maximum #configurations = 100 Will look for 2 best candidates once all cycles completed Difference between best candidates: 0.00000 Tournament probability = 0.9000000 #successful old parents = 2 (trying again) Implementing a one point crossover scheme Crossover probability = 0.5000000 Mutation probability = -1.0000000 Random number seed = -1 COST FUNCTION Will use the following weighted terms to assess the candidate structures Weight Term 1.0000 Bond Valence Discrepancy 0.1000 Cation 1st Coodination Number Discrepancy 0.2000 Anion 1st Coodination Number Discrepancy 1.0000 Coulombic Energy between Cations 1.0000 Coulombic Energy between Anions Start of optimisation : The number of grid points across the unit cell in any one direction has now changed to 16 Thus pmuta has also changed becoming 1.666666666666667E-002 Cycle: 1 Cost fn : Min 45.490000 Max 175.805186 CPU: 0.070 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 The number of grid points across the unit cell in any one direction has now changed to 32 Thus pmuta has also changed becoming 1.333333333333333E-002 Cycle: 8 Cost fn : Min 37.053700 Max 2900.415065 CPU: 0.126 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 The number of grid points across the unit cell in any one direction has now changed to 64 Thus pmuta has also changed becoming 1.111111111111111E-002 Cycle: 16 Cost fn : Min 29.976146 Max 1289.893371 CPU: 0.196 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 The number of grid points across the unit cell in any one direction has now changed to 128 Thus pmuta has also changed becoming 9.523809523809525E-003 Cycle: 24 Cost fn : Min 23.984733 Max 1068.886494 CPU: 0.261 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 The number of grid points across the unit cell in any one direction has now changed to 256 Thus pmuta has also changed becoming 8.333333333333333E-003 Cycle: 32 Cost fn : Min 23.606892 Max 5458.842364 CPU: 0.327 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 ************ STUCK ******************************************************* ************ CHANGING GRID SIZE ******************************************* 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 The number of grid points across the unit cell in any one direction has now changed to 32 Thus pmuta has also changed becoming 1.333333333333333E-002 Cycle: 272 Cost fn : Min 21.381291 Max 2077.895254 CPU: 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 The number of grid points across the unit cell in any one direction has now changed to 64 Thus pmuta has also changed becoming 1.111111111111111E-002 Cycle: 280 Cost fn : Min 21.369219 Max 105.804763 CPU: 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 The number of grid points across the unit cell in any one direction has now changed to 128 Thus pmuta has also changed becoming 9.523809523809525E-003 Cycle: 288 Cost fn : Min 21.359165 Max 2998.750910 CPU: 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 The number of grid points across the unit cell in any one direction has now changed to 256 Thus pmuta has also changed becoming 8.333333333333333E-003 Cycle: 296 Cost fn : Min 21.311293 Max 102.186631 CPU: 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 Best configurations from genetic algorithm optimisation : -------------------------------------------------------------------------------- 1 2 -------------------------------------------------------------------------------- Sum of squares = 21.31129 21.31129 -------------------------------------------------------------------------------- 1 Fractional 2 x 0.50000 0.50000 2 Fractional 2 y 0.50000 0.50000 3 Fractional 2 z 0.49609 0.49609 4 Fractional 3 x 0.53516 0.53516 5 Fractional 3 y 0.84766 0.84766 6 Fractional 3 z 0.34375 0.34375 7 Fractional 4 x 0.93750 0.93750 8 Fractional 4 y 0.33984 0.33984 9 Fractional 4 z 0.07422 0.07422 10 Fractional 5 x 0.17188 0.17188 11 Fractional 5 y 0.74609 0.74609 12 Fractional 5 z 0.37500 0.37500 13 Fractional 6 x 0.59375 0.59375 14 Fractional 6 y 0.25000 0.25000 15 Fractional 6 z 0.96875 0.96875 -------------------------------------------------------------------------------- Time for Global Optimiser = 2.4300 seconds ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ################################################################################ 0 structures optimised out of 2 ################################################################################ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 8060.71729972 eV Monopole - monopole (real) = 384.94480200 eV Monopole - monopole (recip)= -170.64595353 eV Monopole - monopole (total)= 214.29884847 eV -------------------------------------------------------------------------------- Total lattice energy = 8275.01614819 eV -------------------------------------------------------------------------------- Total lattice energy = 798412.5631 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 15 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of bulk optimisation : Cycle: 0 Energy: 8275.016148 Gnorm: 12319.399116 CPU: 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 **** Optimisation achieved **** Final energy = -221.56427585 eV Final Gnorm = 0.00095879 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 68.00484416 eV Monopole - monopole (real) = -85.83098252 eV Monopole - monopole (recip)= -203.73813749 eV Monopole - monopole (total)= -289.56912001 eV -------------------------------------------------------------------------------- Total lattice energy = -221.56427585 eV -------------------------------------------------------------------------------- Total lattice energy = -21377.5657 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.499996 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 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c -0.000336 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 -------------------------------------------------------------------------------- Maximum abs 0.003242 0.002789 0.006767 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 2.5259 seconds ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ################################################################################ 1 structures optimised out of 2 ################################################################################ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 68.00484416 eV Monopole - monopole (real) = -85.83098252 eV Monopole - monopole (recip)= -203.73813749 eV Monopole - monopole (total)= -289.56912001 eV -------------------------------------------------------------------------------- Total lattice energy = -221.56427585 eV -------------------------------------------------------------------------------- Total lattice energy = -21377.5657 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 15 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of bulk optimisation : Cycle: 0 Energy: -221.564276 Gnorm: 0.000959 CPU: 2.527 **** Optimisation achieved **** Final energy = -221.56427585 eV Final Gnorm = 0.00095879 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 68.00484416 eV Monopole - monopole (real) = -85.83098252 eV Monopole - monopole (recip)= -203.73813749 eV Monopole - monopole (total)= -289.56912001 eV -------------------------------------------------------------------------------- Total lattice energy = -221.56427585 eV -------------------------------------------------------------------------------- Total lattice energy = -21377.5657 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.499996 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 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c -0.000336 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 -------------------------------------------------------------------------------- Maximum abs 0.003242 0.002789 0.006767 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 2.5276 seconds XTL file written for configuration 1 as ruti01_1.xtl XTL file written for configuration 2 as ruti01_2.xtl ******************************************************************************** * Output for configuration 2 : anatase * ******************************************************************************** Maximum number of cycles = 300 Initial #configurations = 100 Maximum #configurations = 100 Will look for 2 best candidates once all cycles completed Difference between best candidates: 0.00000 Tournament probability = 0.9000000 #successful old parents = 2 (trying again) Implementing a one point crossover scheme Crossover probability = 0.5000000 Mutation probability = -1.0000000 Random number seed = -1 COST FUNCTION Will use the following weighted terms to assess the candidate structures Weight Term 1.0000 Bond Valence Discrepancy 0.1000 Cation 1st Coodination Number Discrepancy 0.2000 Anion 1st Coodination Number Discrepancy 1.0000 Coulombic Energy between Cations 1.0000 Coulombic Energy between Anions Start of optimisation : The number of grid points across the unit cell in any one direction has now changed to 16 Thus pmuta has also changed becoming 7.575757575757576E-003 Cycle: 1 Cost fn : Min 252.937699 Max 4039.478943 CPU: 2.688 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 The number of grid points across the unit cell in any one direction has now changed to 32 Thus pmuta has also changed becoming 6.060606060606061E-003 Cycle: 8 Cost fn : Min 225.893481 Max 445.848243 CPU: 2.889 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 The number of grid points across the unit cell in any one direction has now changed to 64 Thus pmuta has also changed becoming 5.050505050505051E-003 Cycle: 16 Cost fn : Min 202.352943 Max 388.978411 CPU: 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 The number of grid points across the unit cell in any one direction has now changed to 128 Thus pmuta has also changed becoming 4.329004329004329E-003 Cycle: 24 Cost fn : Min 198.068920 Max 2740.422692 CPU: 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 The number of grid points across the unit cell in any one direction has now changed to 256 Thus pmuta has also changed becoming 3.787878787878788E-003 Cycle: 32 Cost fn : Min 193.671769 Max 3611.737504 CPU: 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 Best configurations from genetic algorithm optimisation : -------------------------------------------------------------------------------- 1 2 -------------------------------------------------------------------------------- Sum of squares = 156.58040 156.60137 -------------------------------------------------------------------------------- 1 Fractional 2 x 0.46484 0.46484 2 Fractional 2 y 0.07031 0.07031 3 Fractional 2 z 0.35156 0.35156 4 Fractional 3 x 0.57812 0.57812 5 Fractional 3 y 0.18359 0.18359 6 Fractional 3 z 0.53516 0.53516 7 Fractional 4 x 0.78125 0.78125 8 Fractional 4 y 0.84375 0.84375 9 Fractional 4 z 0.73438 0.73438 10 Fractional 5 x 0.85938 0.85938 11 Fractional 5 y 0.92578 0.92578 12 Fractional 5 z 0.36328 0.36328 13 Fractional 6 x 0.87891 0.87891 14 Fractional 6 y 0.26562 0.26562 15 Fractional 6 z 0.84766 0.84766 16 Fractional 7 x 0.00000 0.00000 17 Fractional 7 y 0.27734 0.27734 18 Fractional 7 z 0.53906 0.53906 19 Fractional 8 x 0.42578 0.42578 20 Fractional 8 y 0.36719 0.36719 21 Fractional 8 z 0.68750 0.68750 22 Fractional 9 x 0.33594 0.33594 23 Fractional 9 y 0.25000 0.25000 24 Fractional 9 z 0.95312 0.95312 25 Fractional 10 x 0.23828 0.23828 26 Fractional 10 y 0.83203 0.83203 27 Fractional 10 z 0.19141 0.19141 28 Fractional 11 x 0.87500 0.87500 29 Fractional 11 y 0.43750 0.43750 30 Fractional 11 z 0.75000 0.75000 31 Fractional 12 x 0.21484 0.21484 32 Fractional 12 y 0.14062 0.14062 33 Fractional 12 z 0.14844 0.14844 -------------------------------------------------------------------------------- Time for Global Optimiser = 11.6736 seconds ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ################################################################################ 0 structures optimised out of 2 ################################################################################ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 83893.20706794 eV Monopole - monopole (real) = 4001.84108943 eV Monopole - monopole (recip)= -5.32203719 eV Monopole - monopole (total)= 3996.51905224 eV -------------------------------------------------------------------------------- Total lattice energy = 87889.72612019 eV -------------------------------------------------------------------------------- Total lattice energy = 8480015.0531 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 33 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of bulk optimisation : Cycle: 0 Energy: 87889.726120 Gnorm: 51915.154867 CPU: 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 **** Too many failed attempts to optimise **** Final energy = -437.88025936 eV Final Gnorm = 2.19774373 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 124.64466781 eV Monopole - monopole (real) = -232.41023847 eV Monopole - monopole (recip)= -330.11468870 eV Monopole - monopole (total)= -562.52492717 eV -------------------------------------------------------------------------------- Total lattice energy = -437.88025936 eV -------------------------------------------------------------------------------- Total lattice energy = -42248.7514 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.581535 0.581535 0.732983 0.000000 3 Ti3 c 0.080572 0.080572 0.476495 0.000000 4 Ti4 c 0.539255 0.539255 0.238021 0.000000 5 O1 c 0.307086 0.307086 0.627570 0.000000 6 O2 c 0.876117 0.876117 0.332175 0.000000 7 O3 c 0.382418 0.382418 0.380172 0.000000 8 O4 c 0.696831 0.696831 0.087933 0.000000 9 O5 c 0.209254 0.209254 0.140537 0.000000 10 O6 c 0.387096 0.387096 0.887338 0.000000 11 O7 c 0.895785 0.895785 0.843270 0.000000 12 O8 c 0.800137 0.800137 0.588182 0.000000 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 1.728985 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 -------------------------------------------------------------------------------- Maximum abs 7.668701 7.668701 45.405398 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 11.7052 seconds ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ################################################################################ 1 structures optimised out of 2 ################################################################################ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 124.64466781 eV Monopole - monopole (real) = -232.41023847 eV Monopole - monopole (recip)= -330.11468870 eV Monopole - monopole (total)= -562.52492717 eV -------------------------------------------------------------------------------- Total lattice energy = -437.88025936 eV -------------------------------------------------------------------------------- Total lattice energy = -42248.7514 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 33 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of bulk optimisation : Cycle: 0 Energy: -437.880259 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: -440.404628 Gnorm: 0.095643 CPU: 11.720 Cycle: 41 Energy: -440.406255 Gnorm: 0.094625 CPU: 11.720 Cycle: 42 Energy: -440.409222 Gnorm: 0.158569 CPU: 11.720 Cycle: 43 Energy: -440.413965 Gnorm: 0.092611 CPU: 11.721 Cycle: 44 Energy: -440.415763 Gnorm: 0.062091 CPU: 11.721 Cycle: 45 Energy: -440.416696 Gnorm: 0.077573 CPU: 11.721 Cycle: 46 Energy: -440.417856 Gnorm: 0.074508 CPU: 11.722 Cycle: 47 Energy: -440.418769 Gnorm: 0.064069 CPU: 11.722 Cycle: 48 Energy: -440.419309 Gnorm: 0.053027 CPU: 11.722 Cycle: 49 Energy: -440.420734 Gnorm: 0.060399 CPU: 11.723 Cycle: 50 Energy: -440.421428 Gnorm: 0.055009 CPU: 11.723 Cycle: 51 Energy: -440.421773 Gnorm: 0.044875 CPU: 11.723 Cycle: 52 Energy: -440.422284 Gnorm: 0.038608 CPU: 11.724 Cycle: 53 Energy: -440.422783 Gnorm: 0.059293 CPU: 11.724 Cycle: 54 Energy: -440.423544 Gnorm: 0.054221 CPU: 11.724 Cycle: 55 Energy: -440.424230 Gnorm: 0.051586 CPU: 11.725 Cycle: 56 Energy: -440.425272 Gnorm: 0.082586 CPU: 11.725 Cycle: 57 Energy: -440.426606 Gnorm: 0.067101 CPU: 11.725 Cycle: 58 Energy: -440.427365 Gnorm: 0.069149 CPU: 11.725 Cycle: 59 Energy: -440.427935 Gnorm: 0.038345 CPU: 11.726 Cycle: 60 Energy: -440.428231 Gnorm: 0.031194 CPU: 11.726 Cycle: 61 Energy: -440.428357 Gnorm: 0.028901 CPU: 11.726 Cycle: 62 Energy: -440.428628 Gnorm: 0.039945 CPU: 11.727 Cycle: 63 Energy: -440.428853 Gnorm: 0.028934 CPU: 11.727 Cycle: 64 Energy: -440.428995 Gnorm: 0.024565 CPU: 11.727 Cycle: 65 Energy: -440.429389 Gnorm: 0.052217 CPU: 11.728 Cycle: 66 Energy: -440.429752 Gnorm: 0.034053 CPU: 11.728 Cycle: 67 Energy: -440.429886 Gnorm: 0.028220 CPU: 11.728 Cycle: 68 Energy: -440.430036 Gnorm: 0.021138 CPU: 11.729 Cycle: 69 Energy: -440.430141 Gnorm: 0.019875 CPU: 11.729 Cycle: 70 Energy: -440.430194 Gnorm: 0.017654 CPU: 11.729 Cycle: 71 Energy: -440.430263 Gnorm: 0.017013 CPU: 11.729 Cycle: 72 Energy: -440.430318 Gnorm: 0.019737 CPU: 11.730 Cycle: 73 Energy: -440.430405 Gnorm: 0.026717 CPU: 11.730 Cycle: 74 Energy: -440.430794 Gnorm: 0.018345 CPU: 11.730 Cycle: 75 Energy: -440.430927 Gnorm: 0.018898 CPU: 11.731 Cycle: 76 Energy: -440.430978 Gnorm: 0.020973 CPU: 11.731 Cycle: 77 Energy: -440.431103 Gnorm: 0.020872 CPU: 11.732 Cycle: 78 Energy: -440.431187 Gnorm: 0.024172 CPU: 11.732 Cycle: 79 Energy: -440.431347 Gnorm: 0.021851 CPU: 11.732 Cycle: 80 Energy: -440.431413 Gnorm: 0.014132 CPU: 11.732 Cycle: 81 Energy: -440.431463 Gnorm: 0.018204 CPU: 11.733 Cycle: 82 Energy: -440.431530 Gnorm: 0.009376 CPU: 11.733 Cycle: 83 Energy: -440.431553 Gnorm: 0.009670 CPU: 11.733 Cycle: 84 Energy: -440.431565 Gnorm: 0.010217 CPU: 11.734 Cycle: 85 Energy: -440.431609 Gnorm: 0.010294 CPU: 11.734 Cycle: 86 Energy: -440.431633 Gnorm: 0.009082 CPU: 11.734 Cycle: 87 Energy: -440.431643 Gnorm: 0.006398 CPU: 11.735 Cycle: 88 Energy: -440.431652 Gnorm: 0.006693 CPU: 11.735 Cycle: 89 Energy: -440.431657 Gnorm: 0.005254 CPU: 11.735 Cycle: 90 Energy: -440.431661 Gnorm: 0.005251 CPU: 11.735 Cycle: 91 Energy: -440.431667 Gnorm: 0.005207 CPU: 11.736 Cycle: 92 Energy: -440.431672 Gnorm: 0.005897 CPU: 11.736 Cycle: 93 Energy: -440.431681 Gnorm: 0.007338 CPU: 11.736 Cycle: 94 Energy: -440.431700 Gnorm: 0.005744 CPU: 11.737 Cycle: 95 Energy: -440.431715 Gnorm: 0.005374 CPU: 11.737 Cycle: 96 Energy: -440.431738 Gnorm: 0.005939 CPU: 11.737 Cycle: 97 Energy: -440.431744 Gnorm: 0.006540 CPU: 11.737 Cycle: 98 Energy: -440.431752 Gnorm: 0.006227 CPU: 11.738 Cycle: 99 Energy: -440.431760 Gnorm: 0.006444 CPU: 11.738 Cycle: 100 Energy: -440.431763 Gnorm: 0.004261 CPU: 11.738 Cycle: 101 Energy: -440.431768 Gnorm: 0.004942 CPU: 11.739 Cycle: 102 Energy: -440.431771 Gnorm: 0.003565 CPU: 11.739 Cycle: 103 Energy: -440.431775 Gnorm: 0.003455 CPU: 11.739 Cycle: 104 Energy: -440.431780 Gnorm: 0.003529 CPU: 11.740 Cycle: 105 Energy: -440.431781 Gnorm: 0.002580 CPU: 11.740 Cycle: 106 Energy: -440.431783 Gnorm: 0.003287 CPU: 11.740 Cycle: 107 Energy: -440.431784 Gnorm: 0.002105 CPU: 11.740 Cycle: 108 Energy: -440.431785 Gnorm: 0.001356 CPU: 11.741 Cycle: 109 Energy: -440.431786 Gnorm: 0.001539 CPU: 11.741 Cycle: 110 Energy: -440.431786 Gnorm: 0.001143 CPU: 11.741 Cycle: 111 Energy: -440.431786 Gnorm: 0.001376 CPU: 11.742 Cycle: 112 Energy: -440.431787 Gnorm: 0.002412 CPU: 11.742 Cycle: 113 Energy: -440.431788 Gnorm: 0.001927 CPU: 11.742 Cycle: 114 Energy: -440.431789 Gnorm: 0.001867 CPU: 11.742 Cycle: 115 Energy: -440.431790 Gnorm: 0.001895 CPU: 11.743 Cycle: 116 Energy: -440.431790 Gnorm: 0.002373 CPU: 11.743 Cycle: 117 Energy: -440.431791 Gnorm: 0.001423 CPU: 11.743 Cycle: 118 Energy: -440.431792 Gnorm: 0.001870 CPU: 11.744 Cycle: 119 Energy: -440.431793 Gnorm: 0.001951 CPU: 11.744 Cycle: 120 Energy: -440.431793 Gnorm: 0.001075 CPU: 11.744 Cycle: 121 Energy: -440.431793 Gnorm: 0.001038 CPU: 11.745 Cycle: 122 Energy: -440.431793 Gnorm: 0.000869 CPU: 11.745 Cycle: 123 Energy: -440.431794 Gnorm: 0.001002 CPU: 11.745 Cycle: 124 Energy: -440.431794 Gnorm: 0.000919 CPU: 11.745 Cycle: 125 Energy: -440.431794 Gnorm: 0.000808 CPU: 11.746 Cycle: 126 Energy: -440.431795 Gnorm: 0.000832 CPU: 11.746 **** Optimisation achieved **** Final energy = -440.43179479 eV Final Gnorm = 0.00047079 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 123.72131985 eV Monopole - monopole (real) = -233.63209687 eV Monopole - monopole (recip)= -330.52101776 eV Monopole - monopole (total)= -564.15311463 eV -------------------------------------------------------------------------------- Total lattice energy = -440.43179479 eV -------------------------------------------------------------------------------- Total lattice energy = -42494.9356 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.500060 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 -------------------------------------------------------------------------------- Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Ti1 c 0.000000 0.000000 0.000000 0.000000 2 Ti2 c 0.001069 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 -------------------------------------------------------------------------------- Maximum abs 0.004743 0.004743 0.005746 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 11.7475 seconds XTL file written for configuration 1 as anat01_1.xtl XTL file written for configuration 2 as anat01_2.xtl Peak dynamic memory used = 0.58 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0748 Calculation of real space energy and derivatives 10.9779 Global summation overhead 0.0829 -------------------------------------------------------------------------------- Total CPU time 11.8169 -------------------------------------------------------------------------------- XTL file written for configuration 1 as anat01_1.xtl XTL file written for configuration 2 as anat01_2.xtl Job Finished at 16:35.25 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example25.gin | tee ./example25.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * free_energy - use Gibbs free energy instead of internal energy * * zsisa - only calculate free energy derivatives w.r.t. strain * * conp - constant pressure calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:35.38 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914600 0.000000 0.000000 -2.457300 4.256168 0.000000 0.000000 0.000000 5.406000 Cell parameters (Angstroms/Degrees): a = 4.9146 alpha = 90.0000 b = 4.9146 beta = 90.0000 c = 5.4060 gamma = 120.0000 Initial cell volume = 113.079278 Angs**3 Shrinking factors = 5 5 5 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.469800 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.414500 * 0.266200 * 0.214430 * 0.86902 1.000000 3 O s 0.433075 * 0.264909 * 0.205008 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.100000 0.100000 0.100000 0.0320 2 0.100000 0.100000 0.300000 0.0320 3 0.100000 0.100000 0.500000 0.0160 4 0.300000 0.100000 0.100000 0.0320 5 0.300000 0.100000 0.300000 0.0320 6 0.300000 0.100000 0.500000 0.0320 7 0.300000 0.100000 0.700000 0.0320 8 0.300000 0.100000 0.900000 0.0320 9 0.300000 0.300000 0.100000 0.0320 10 0.300000 0.300000 0.300000 0.0320 11 0.300000 0.300000 0.500000 0.0160 12 0.500000 0.100000 0.100000 0.0320 13 0.500000 0.100000 0.300000 0.0320 14 0.500000 0.100000 0.500000 0.0320 15 0.500000 0.100000 0.700000 0.0320 16 0.500000 0.100000 0.900000 0.0320 17 0.500000 0.300000 0.100000 0.0320 18 0.500000 0.300000 0.300000 0.0320 19 0.500000 0.300000 0.500000 0.0320 20 0.500000 0.300000 0.700000 0.0320 21 0.500000 0.300000 0.900000 0.0320 22 0.500000 0.500000 0.100000 0.0160 23 0.500000 0.500000 0.300000 0.0160 24 0.500000 0.500000 0.500000 0.0080 25 0.700000 0.100000 0.100000 0.0320 26 0.700000 0.100000 0.300000 0.0320 27 0.700000 0.100000 0.500000 0.0320 28 0.700000 0.100000 0.700000 0.0320 29 0.700000 0.100000 0.900000 0.0320 30 0.700000 0.300000 0.100000 0.0160 31 0.700000 0.300000 0.300000 0.0160 32 0.700000 0.300000 0.500000 0.0160 33 0.700000 0.300000 0.700000 0.0160 34 0.700000 0.300000 0.900000 0.0160 35 0.900000 0.100000 0.100000 0.0160 36 0.900000 0.100000 0.300000 0.0160 37 0.900000 0.100000 0.500000 0.0160 38 0.900000 0.100000 0.700000 0.0160 39 0.900000 0.100000 0.900000 0.0160 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 12.000000 Angstroms Taper potentials to zero over 2.0000 Angstroms using polynomial General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.127E+04 0.321 5.91 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 79.1 0.00 0.00 0.00 0.000 0.800 O s O s Harmonic 2.30 2.43 0.00 0.00 0.000 3.000 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example26.gin | tee ./example26.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * alumina test file * ******************************************************************************** Job Started at 16:35.49 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 3 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 2 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 10.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * Input for Configuration = 3 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 4 Total number atoms/shells = 20 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 20.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.04300 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.51300 1.000000 3 Al s 0.000000 0.000000 0.352160 * 2.95700 1.000000 4 O s 0.306240 * 0.000000 0.250000 -2.51300 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 0.043000 1.350 0.000 2.050 Al Shell 13 0.00 2.957000 1.350 0.000 2.050 O Core 8 16.00 0.513000 0.730 0.000 1.360 O Shell 8 0.00 -2.513000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s Al s Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O s O s Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 Al c Al s Spring (c-s) 404. 0.00 0.00 0.00 0.000 0.800 O c O s Spring (c-s) 20.5 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example27.gin | tee ./example27.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:36.01 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg6O6 Number of irreducible atoms/shells = 18 Total number atoms/shells = 18 Dimensionality = 2 : Surface Surface Cartesian vectors (Angstroms) : 4.235384 0.000000 0.000000 0.000000 4.235384 0.000000 Surface cell parameters (Angstroms/Degrees): a = 4.2354 alpha = 90.0000 b = 4.2354 Initial surface area = 17.938478 Angs**2 Initial surface dipole = -0.000000 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- Region 1 : -------------------------------------------------------------------------------- 1 Mg c 0.500000 * 0.500000 * -4.2354 * 2.00000 1.000000 2 Mg c 0.000000 * 0.000000 * -4.2354 * 2.00000 1.000000 3 O c 0.500000 * 0.000000 * -4.2354 * 0.93450 1.000000 4 O c 0.000000 * 0.500000 * -4.2354 * 0.93450 1.000000 13 O s 0.500000 * 0.000000 * -4.2354 * -2.93450 1.000000 14 O s 0.000000 * 0.500000 * -4.2354 * -2.93450 1.000000 -------------------------------------------------------------------------------- Region 2 : Rigid translation fixed in xyz -------------------------------------------------------------------------------- 5 Mg c 0.500000 0.000000 -6.3531 2.00000 1.000000 6 Mg c 0.000000 0.500000 -6.3531 2.00000 1.000000 7 O c 0.500000 0.500000 -6.3531 0.93450 1.000000 8 O c 0.000000 0.000000 -6.3531 0.93450 1.000000 15 O s 0.500000 0.500000 -6.3531 -2.93450 1.000000 16 O s 0.000000 0.000000 -6.3531 -2.93450 1.000000 -------------------------------------------------------------------------------- Region 3 : Rigid translation fixed in xy -------------------------------------------------------------------------------- 9 Mg c 0.502361 0.004722 -2.1177 * 2.00000 1.000000 10 Mg c 0.002361 0.504722 -2.1177 2.00000 1.000000 11 O c 0.502361 0.504722 -2.1177 0.93450 1.000000 12 O c 0.002361 0.004722 -2.1177 0.93450 1.000000 17 O s 0.502361 0.504722 -2.1177 -2.93450 1.000000 18 O s 0.002361 0.004722 -2.1177 -2.93450 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 9 z 10 z 1.00000 0.0000 2 9 z 11 z 1.00000 0.0000 3 9 z 12 z 1.00000 0.0000 4 9 z 17 z 1.00000 0.0000 5 9 z 18 z 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.934500 0.730 0.000 1.360 O Shell 8 0.00 -2.934500 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.135E+04 0.298 0.00 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 20.4 0.00 0.000 8.000 O c O s Spring (c-s) 51.7 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 34.97709202 eV Monopole - monopole (real) = -115.03130169 eV Monopole - monopole (recip)= -163.05774366 eV Monopole - monopole (total)= -278.08904535 eV -------------------------------------------------------------------------------- Total lattice energy = -243.11195333 eV -------------------------------------------------------------------------------- Total lattice energy = -23456.5872 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 19 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Dumpfile to be written after every cycle Start of surface optimisation : 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: 0.023026 CPU: 0.203 Cycle: 3 Energy: -243.113653 Gnorm: 0.024448 CPU: 0.218 Cycle: 4 Energy: -243.114419 Gnorm: 0.019456 CPU: 0.233 Cycle: 5 Energy: -243.114696 Gnorm: 0.038426 CPU: 0.250 Cycle: 6 Energy: -243.115165 Gnorm: 0.065279 CPU: 0.266 Cycle: 7 Energy: -243.115725 Gnorm: 0.018796 CPU: 0.283 Cycle: 8 Energy: -243.116041 Gnorm: 0.009493 CPU: 0.304 Cycle: 9 Energy: -243.116061 Gnorm: 0.012456 CPU: 0.325 Cycle: 10 Energy: -243.116083 Gnorm: 0.010392 CPU: 0.425 Cycle: 11 Energy: -243.116224 Gnorm: 0.016265 CPU: 0.464 Cycle: 12 Energy: -243.116357 Gnorm: 0.018732 CPU: 0.486 Cycle: 13 Energy: -243.116669 Gnorm: 0.014179 CPU: 0.505 Cycle: 14 Energy: -243.116738 Gnorm: 0.017594 CPU: 0.525 Cycle: 15 Energy: -243.116817 Gnorm: 0.043726 CPU: 0.549 Cycle: 16 Energy: -243.117278 Gnorm: 0.022906 CPU: 0.573 Cycle: 17 Energy: -243.117374 Gnorm: 0.012874 CPU: 0.598 Cycle: 18 Energy: -243.117652 Gnorm: 0.023467 CPU: 0.619 Cycle: 19 Energy: -243.117777 Gnorm: 0.015946 CPU: 0.636 Cycle: 20 Energy: -243.117803 Gnorm: 0.007128 CPU: 0.657 Cycle: 21 Energy: -243.117856 Gnorm: 0.014495 CPU: 0.684 Cycle: 22 Energy: -243.117981 Gnorm: 0.006644 CPU: 0.710 Cycle: 23 Energy: -243.118008 Gnorm: 0.012105 CPU: 0.734 Cycle: 24 Energy: -243.118072 Gnorm: 0.020622 CPU: 0.759 Cycle: 25 Energy: -243.118137 Gnorm: 0.006303 CPU: 0.785 Cycle: 26 Energy: -243.118179 Gnorm: 0.008260 CPU: 0.815 Cycle: 27 Energy: -243.118207 Gnorm: 0.012162 CPU: 0.842 Cycle: 28 Energy: -243.118318 Gnorm: 0.018264 CPU: 0.866 Cycle: 29 Energy: -243.118331 Gnorm: 0.021508 CPU: 0.895 Cycle: 30 Energy: -243.118369 Gnorm: 0.003648 CPU: 0.913 Cycle: 31 Energy: -243.118375 Gnorm: 0.003639 CPU: 0.931 Cycle: 32 Energy: -243.118382 Gnorm: 0.003937 CPU: 0.945 Cycle: 33 Energy: -243.118392 Gnorm: 0.005323 CPU: 0.966 Cycle: 34 Energy: -243.118410 Gnorm: 0.003999 CPU: 0.987 Cycle: 35 Energy: -243.118423 Gnorm: 0.005860 CPU: 1.007 Cycle: 36 Energy: -243.118478 Gnorm: 0.006727 CPU: 1.026 Cycle: 37 Energy: -243.118511 Gnorm: 0.014414 CPU: 1.048 Cycle: 38 Energy: -243.118575 Gnorm: 0.025975 CPU: 1.068 Cycle: 39 Energy: -243.118636 Gnorm: 0.015714 CPU: 1.084 Cycle: 40 Energy: -243.118657 Gnorm: 0.002980 CPU: 1.103 Cycle: 41 Energy: -243.118660 Gnorm: 0.002966 CPU: 1.118 Cycle: 42 Energy: -243.118665 Gnorm: 0.003245 CPU: 1.137 Cycle: 43 Energy: -243.118672 Gnorm: 0.004674 CPU: 1.159 Cycle: 44 Energy: -243.118685 Gnorm: 0.002865 CPU: 1.180 Cycle: 45 Energy: -243.118690 Gnorm: 0.003010 CPU: 1.202 Cycle: 46 Energy: -243.118696 Gnorm: 0.003600 CPU: 1.220 Cycle: 47 Energy: -243.118706 Gnorm: 0.003596 CPU: 1.236 Cycle: 48 Energy: -243.118720 Gnorm: 0.003686 CPU: 1.253 Cycle: 49 Energy: -243.118736 Gnorm: 0.004988 CPU: 1.273 Cycle: 50 Energy: -243.118739 Gnorm: 0.003174 CPU: 1.293 Cycle: 51 Energy: -243.118743 Gnorm: 0.003163 CPU: 1.314 Cycle: 52 Energy: -243.118746 Gnorm: 0.004959 CPU: 1.337 Cycle: 53 Energy: -243.118754 Gnorm: 0.004985 CPU: 1.361 Cycle: 54 Energy: -243.118757 Gnorm: 0.003155 CPU: 1.381 Cycle: 55 Energy: -243.118762 Gnorm: 0.003201 CPU: 1.399 Cycle: 56 Energy: -243.118765 Gnorm: 0.004963 CPU: 1.417 Cycle: 57 Energy: -243.118773 Gnorm: 0.005413 CPU: 1.435 Cycle: 58 Energy: -243.118778 Gnorm: 0.003282 CPU: 1.452 Cycle: 59 Energy: -243.118782 Gnorm: 0.003698 CPU: 1.474 Cycle: 60 Energy: -243.118785 Gnorm: 0.003500 CPU: 1.494 Cycle: 61 Energy: -243.118792 Gnorm: 0.003474 CPU: 1.515 Cycle: 62 Energy: -243.118794 Gnorm: 0.003620 CPU: 1.534 Cycle: 63 Energy: -243.118802 Gnorm: 0.003554 CPU: 1.554 Cycle: 64 Energy: -243.118805 Gnorm: 0.003413 CPU: 1.567 Cycle: 65 Energy: -243.118811 Gnorm: 0.003310 CPU: 1.589 Cycle: 66 Energy: -243.118814 Gnorm: 0.003563 CPU: 1.611 Cycle: 67 Energy: -243.118821 Gnorm: 0.003385 CPU: 1.630 Cycle: 68 Energy: -243.118823 Gnorm: 0.003331 CPU: 1.649 Cycle: 69 Energy: -243.118829 Gnorm: 0.003109 CPU: 1.672 Cycle: 70 Energy: -243.118832 Gnorm: 0.003791 CPU: 1.691 Cycle: 71 Energy: -243.118839 Gnorm: 0.003757 CPU: 1.715 Cycle: 72 Energy: -243.118841 Gnorm: 0.003040 CPU: 1.730 Cycle: 73 Energy: -243.118846 Gnorm: 0.003000 CPU: 1.752 Cycle: 74 Energy: -243.118848 Gnorm: 0.003739 CPU: 1.768 Cycle: 75 Energy: -243.118855 Gnorm: 0.003638 CPU: 1.788 Cycle: 76 Energy: -243.118857 Gnorm: 0.002957 CPU: 1.814 Cycle: 77 Energy: -243.118862 Gnorm: 0.002880 CPU: 1.836 Cycle: 78 Energy: -243.118864 Gnorm: 0.003734 CPU: 1.862 Cycle: 79 Energy: -243.118871 Gnorm: 0.003571 CPU: 1.886 Cycle: 80 Energy: -243.118873 Gnorm: 0.002946 CPU: 1.914 Cycle: 81 Energy: -243.118878 Gnorm: 0.002927 CPU: 1.931 Cycle: 82 Energy: -243.118880 Gnorm: 0.003501 CPU: 1.947 Cycle: 83 Energy: -243.118886 Gnorm: 0.003438 CPU: 1.967 Cycle: 84 Energy: -243.118888 Gnorm: 0.002873 CPU: 1.986 Cycle: 85 Energy: -243.118892 Gnorm: 0.002812 CPU: 2.009 Cycle: 86 Energy: -243.118894 Gnorm: 0.003470 CPU: 2.030 Cycle: 87 Energy: -243.118900 Gnorm: 0.003339 CPU: 2.049 Cycle: 88 Energy: -243.118902 Gnorm: 0.002786 CPU: 2.067 Cycle: 89 Energy: -243.118906 Gnorm: 0.002688 CPU: 2.088 Cycle: 90 Energy: -243.118908 Gnorm: 0.003606 CPU: 2.104 Cycle: 91 Energy: -243.118914 Gnorm: 0.003569 CPU: 2.123 Cycle: 92 Energy: -243.118916 Gnorm: 0.002631 CPU: 2.144 Cycle: 93 Energy: -243.118920 Gnorm: 0.002600 CPU: 2.162 Cycle: 94 Energy: -243.118922 Gnorm: 0.003562 CPU: 2.179 Cycle: 95 Energy: -243.118927 Gnorm: 0.003471 CPU: 2.196 Cycle: 96 Energy: -243.118929 Gnorm: 0.002558 CPU: 2.214 Cycle: 97 Energy: -243.118933 Gnorm: 0.002508 CPU: 2.232 Cycle: 98 Energy: -243.118935 Gnorm: 0.003447 CPU: 2.250 Cycle: 99 Energy: -243.118940 Gnorm: 0.003181 CPU: 2.266 Cycle: 100 Energy: -243.118942 Gnorm: 0.002652 CPU: 2.287 Cycle: 101 Energy: -243.118945 Gnorm: 0.002634 CPU: 2.306 Cycle: 102 Energy: -243.118947 Gnorm: 0.003115 CPU: 2.321 Cycle: 103 Energy: -243.118952 Gnorm: 0.003057 CPU: 2.337 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: -243.119036 Gnorm: 0.001952 CPU: 2.969 Cycle: 138 Energy: -243.119037 Gnorm: 0.002717 CPU: 2.978 Cycle: 139 Energy: -243.119040 Gnorm: 0.002174 CPU: 2.990 Cycle: 140 Energy: -243.119041 Gnorm: 0.002484 CPU: 3.005 Cycle: 141 Energy: -243.119044 Gnorm: 0.002460 CPU: 3.020 Cycle: 142 Energy: -243.119045 Gnorm: 0.002125 CPU: 3.031 Cycle: 143 Energy: -243.119048 Gnorm: 0.002092 CPU: 3.045 Cycle: 144 Energy: -243.119049 Gnorm: 0.002442 CPU: 3.062 Cycle: 145 Energy: -243.119052 Gnorm: 0.002365 CPU: 3.081 Cycle: 146 Energy: -243.119053 Gnorm: 0.002069 CPU: 3.096 Cycle: 147 Energy: -243.119055 Gnorm: 0.001995 CPU: 3.115 Cycle: 148 Energy: -243.119056 Gnorm: 0.002440 CPU: 3.133 Cycle: 149 Energy: -243.119059 Gnorm: 0.002306 CPU: 3.155 Cycle: 150 Energy: -243.119060 Gnorm: 0.002084 CPU: 3.175 Cycle: 151 Energy: -243.119063 Gnorm: 0.002069 CPU: 3.194 Cycle: 152 Energy: -243.119063 Gnorm: 0.002256 CPU: 3.215 Cycle: 153 Energy: -243.119066 Gnorm: 0.002214 CPU: 3.236 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 **** Optimisation achieved **** Final energy = -243.11916170 eV Final Gnorm = 0.00095084 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 35.47547741 eV Monopole - monopole (real) = -78.24122200 eV Monopole - monopole (recip)= -200.35341711 eV Monopole - monopole (total)= -278.59463911 eV -------------------------------------------------------------------------------- Total lattice energy = -243.11916170 eV -------------------------------------------------------------------------------- Total lattice energy = -23457.2827 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.501181 0.502363 -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 5 Mg c 0.500000 0.000000 -6.353080 0.000000 6 Mg c 0.000000 0.500000 -6.353080 0.000000 7 O c 0.500000 0.500000 -6.353080 0.000000 8 O c 0.000000 0.000000 -6.353080 0.000000 9 Mg c 0.502361 0.004722 -2.150395 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 15 O s 0.500000 0.500000 -6.353080 0.000000 16 O s 0.000000 0.000000 -6.353080 0.000000 17 O s 0.502361 0.504722 -2.150395 0.000000 18 O s 0.002361 0.004722 -2.150395 0.000000 -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a b z Radius Label (eV) (eV) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 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 5 Mg c 0.000000 0.000000 0.000000 0.000000 6 Mg c 0.000000 0.000000 0.000000 0.000000 7 O c 0.000000 0.000000 0.000000 0.000000 8 O c 0.000000 0.000000 0.000000 0.000000 9 Mg c 0.000000 0.000000 0.007398 0.000000 10 Mg c 0.000000 0.000000 0.000000 0.000000 11 O c 0.000000 0.000000 0.000000 0.000000 12 O c 0.000000 0.000000 0.000000 0.000000 13 O s 0.000797 0.001607 0.006666 0.000000 14 O s 0.000801 0.001602 0.006666 0.000000 15 O s 0.000000 0.000000 0.000000 0.000000 16 O s 0.000000 0.000000 0.000000 0.000000 17 O s 0.000000 0.000000 0.000000 0.000000 18 O s 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000802 0.001610 0.007398 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 4.7209 seconds Peak dynamic memory used = 0.53 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.1633 Calculation of real space energy and derivatives 0.0684 Global summation overhead 0.1326 -------------------------------------------------------------------------------- Total CPU time 4.7212 -------------------------------------------------------------------------------- Dump file written as example27.grs Job Finished at 16:36.06 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example28.gin | tee ./example28.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * defect - perform defect calculation after bulk run * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * distance - calculate distances * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:36.17 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si8 Number of irreducible atoms/shells = 8 Total number atoms/shells = 8 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.400000 0.000000 0.000000 0.000000 5.400000 0.000000 0.000000 0.000000 5.400000 Cell parameters (Angstroms/Degrees): a = 5.4000 alpha = 90.0000 b = 5.4000 beta = 90.0000 c = 5.4000 gamma = 90.0000 Initial cell volume = 157.464000 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.00000 1.000000 2 Si c 0.000000 * 0.500000 * 0.500000 * 0.00000 1.000000 3 Si c 0.500000 * 0.000000 * 0.500000 * 0.00000 1.000000 4 Si c 0.500000 * 0.500000 * 0.000000 * 0.00000 1.000000 5 Si c 0.250000 * 0.250000 * 0.250000 * 0.00000 1.000000 6 Si c 0.250000 * 0.750000 * 0.750000 * 0.00000 1.000000 7 Si c 0.750000 * 0.250000 * 0.750000 * 0.00000 1.000000 8 Si c 0.750000 * 0.750000 * 0.250000 * 0.00000 1.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 3.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 2 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 3 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 4 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 5 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 6 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 7 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- 8 Si core Si core 4 2.3383 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Bond-order two-body potentials : -------------------------------------------------------------------------------- Atom Types A B Cutoffs(Ang) 1 2 ZetaA ZetaB Taper Max -------------------------------------------------------------------------------- Si c Si c 1830.8000000000 471.1800000000 2.7000 3.0000 2.479900000 1.732200000 -------------------------------------------------------------------------------- Bond-order repulsive : -------------------------------------------------------------------------------- Atom Type Alpha N Lambda M 1/2 1/2 -------------------------------------------------------------------------------- Si c 0.00000000 0.78734000 1.73220000 3 Si c -------------------------------------------------------------------------------- Bond-order attractive : -------------------------------------------------------------------------------- Atom Type Alpha N Lambda M 1/2 1/2 C D H -------------------------------------------------------------------------------- Si c Theta 0.00000110 0.78734000 1.73220000 3 Si c 100390.00000000 16.21800000 -0.59826000 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example29.gin | tee ./example29.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * sm - electronegativity equalisation method (Streitz and Mintmire) * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:36.29 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al4O6 Number of irreducible atoms/shells = 2 Total number atoms/shells = 10 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : R -3 C Patterson group : R -3 m Cartesian lattice vectors (Angstroms) : 2.380100 1.374151 4.331100 -2.380100 1.374151 4.331100 0.000000 -2.748303 4.331100 Primitive cell parameters : Full cell parameters : a = 5.1295 alpha = 55.2915 a = 4.7602 alpha = 90.0000 b = 5.1295 beta = 55.2915 b = 4.7602 beta = 90.0000 c = 5.1295 gamma = 55.2915 c = 12.9933 gamma = 120.0000 Initial volumes (Angstroms**3): Primitive cell = 84.992234 Full cell = 254.976701 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 0.000000 0.352160 * 0.00000 1.000000 2 O c 0.306240 * 0.000000 0.250000 0.00000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 0.000000 1.350 0.000 2.050 O Core 8 16.00 0.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Al c Al c Buckingham 4.47 0.991 0.00 0.00 0.000 12.000 O c Al c Buckingham 62.9 0.444 0.00 0.00 0.000 12.000 O c O c Buckingham 0.332E+04 0.291 0.00 0.00 0.000 12.000 Al c Al c Rydberg 0.159 5.95 3.37 0.00 0.000 12.000 O c Al c Rydberg 0.946E-01 9.99 2.36 0.00 0.000 12.000 O c O c Rydberg 1.87 16.8 2.01 0.00 0.000 12.000 Al c Al c Many-body 0.00 0.00 0.00 0.00 0.000 8.000 O c Al c Many-body 0.00 0.00 0.00 0.00 0.000 8.000 O c O c Many-body 0.00 0.00 0.00 0.00 0.000 8.000 -------------------------------------------------------------------------------- Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional Form A B C n -------------------------------------------------------------------------------- Al c Exponential 0.1477 2.018 3.366 0 O c Exponential 1.000 6.871 2.005 0 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Al c 1.000000 O c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Square Root -------------------------------------------------------------------------------- Atom A -------------------------------------------------------------------------------- Al c 1.987699 O c 2.116850 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example2.gin | tee ./example2.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * optimise - perform optimisation run after fitting * * conp - constant pressure calculation * * simultaneous - relax shell positions and radii during fitting * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:36.41 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.213100 * 0.86902 1.000000 3 O s 0.431813 * 0.264902 * 0.204106 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s General 0 6 0.128E+04 0.321 10.7 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- Potentials with energy / gradient boundary corrections : -------------------------------------------------------------------------------- Potential Atom1 Atom2 Type of correction -------------------------------------------------------------------------------- General 0 6 Si c O s Gradient -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.20 -------------------------------------------------------------------------------- Number of variables = 4 Number of observables = 9 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Derivative 0.000000 1.0000 a 1 2 Derivative 0.000000 1.0000 c 1 3 Derivative 0.000000 1.0000 1 x 1 4 Derivative 0.000000 1.0000 2 x 1 5 Derivative 0.000000 1.0000 2 y 1 6 Derivative 0.000000 1.0000 2 z 1 7 Derivative 0.000000 1.0000 3 x 1 8 Derivative 0.000000 1.0000 3 y 1 9 Derivative 0.000000 1.0000 3 z 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 1283.037674 General A 2 0.431813 Shell position 1 3 x 3 0.264902 Shell position 1 3 y 4 0.204106 Shell position 1 3 z -------------------------------------------------------------------------------- Symmetry constraints used for fitting Simultaneous optimisation will be performed during fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Start of fitting : Cycle: 0 Sum sqs: 44.629893 Gnorm: 9302.085715 CPU: 0.203 ** Hessian calculated ** 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 **** Fit completed successfully **** Final sum of squares = 44.285227 Final gradient norm = 0.038738 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 1283.037674 1282.826200 General A 2 0.431813 0.431781 Shell position 1 3 x 3 0.264902 0.264881 Shell position 1 3 y 4 0.204106 0.204116 Shell position 1 3 z -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 -0.005540 General A 2 -0.002509 Shell position 1 3 x 3 0.036577 Shell position 1 3 y 4 0.011214 Shell position 1 3 z -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Derivative 0.00000 1.99041 3.96172 2 Derivative 0.00000 1.18981 1.41565 3 Derivative 0.00000 -4.92852 24.29035 4 Derivative 0.00000 2.49896 6.24481 5 Derivative 0.00000 -1.10779 1.22721 6 Derivative 0.00000 -0.53267 0.28373 7 Derivative 0.00000 1.25483 1.57459 8 Derivative 0.00000 -2.20546 4.86407 9 Derivative 0.00000 0.65046 0.42309 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Derivative 0.00000 1.91682 1.99041 2 Derivative 0.00000 1.16286 1.18981 3 Derivative 0.00000 -5.04087 -4.92852 4 Derivative 0.00000 2.25756 2.49896 5 Derivative 0.00000 -1.16667 -1.10779 6 Derivative 0.00000 -0.15218 -0.53267 7 Derivative 0.00000 1.74011 1.25483 8 Derivative 0.00000 -2.24048 -2.20546 9 Derivative 0.00000 0.15640 0.65046 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s General 0 6 0.128E+04 0.321 10.7 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- Potentials with energy / gradient boundary corrections : -------------------------------------------------------------------------------- Potential Atom1 Atom2 Type of correction -------------------------------------------------------------------------------- General 0 6 Si c O s Gradient -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.20 -------------------------------------------------------------------------------- Total time to end of fitting = 0.2166 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 104.23892772 eV Three-body potentials = 0.05944598 eV Monopole - monopole (real) = -111.25274278 eV Monopole - monopole (recip)= -379.17554672 eV Monopole - monopole (total)= -490.42828950 eV -------------------------------------------------------------------------------- Total lattice energy = -386.12991580 eV -------------------------------------------------------------------------------- Total lattice energy = -37255.6343 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 9 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Conjugate gradient optimiser to be used Start of bulk optimisation : 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 **** Optimisation achieved **** Final energy = -386.16995213 eV Final Gnorm = 0.00061538 Components of energy : -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total lattice energy = -386.16995213 eV -------------------------------------------------------------------------------- Total lattice energy = -37259.4972 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.464211 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 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.837897 0.000000 0.000000 -2.418948 4.189742 0.000000 0.000000 0.000000 5.347371 Final cell parameters and derivatives : -------------------------------------------------------------------------------- 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 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 = 108.388744 Angs**3 Density of cell = 2.761819 g/cm**3 Non-primitive cell volume = 108.388744 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Maximum abs 0.001612 0.000913 0.003688 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.2540 seconds Peak dynamic memory used = 0.52 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total CPU time 0.2544 -------------------------------------------------------------------------------- Dump file written as example2.grs Job Finished at 16:36.41 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example30.gin | tee ./example30.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:36.53 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : diamond111 * ******************************************************************************** Formula = C32 Number of irreducible atoms/shells = 32 Total number atoms/shells = 32 Dimensionality = 2 : Surface Surface Cartesian vectors (Angstroms) : 5.042909 0.000000 0.000000 2.521455 -4.367287 0.000000 Surface cell parameters (Angstroms/Degrees): a = 5.0429 alpha = 60.0000 b = 5.0429 Initial surface area = 22.023831 Angs**2 Initial surface dipole = 0.000000 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- Region 1 : -------------------------------------------------------------------------------- 1 C c 0.000000 * 0.000000 * -6.1763 * 0.00000 1.000000 2 C c 0.000000 * 0.000000 * -4.6322 * 0.00000 1.000000 3 C c 0.833333 * 0.333333 * -4.1175 * 0.00000 1.000000 4 C c 0.333333 * 0.833333 * -4.1175 * 0.00000 1.000000 5 C c 0.833333 * 0.833333 * -4.1175 * 0.00000 1.000000 6 C c 0.333333 * 0.333333 * -4.1175 * 0.00000 1.000000 7 C c 0.333333 * 0.333333 * -2.5734 * 0.00000 1.000000 8 C c 0.833333 * 0.333333 * -2.5734 * 0.00000 1.000000 9 C c 0.333333 * 0.833333 * -2.5734 * 0.00000 1.000000 10 C c 0.833333 * 0.833333 * -2.5734 * 0.00000 1.000000 11 C c 0.166666 * 0.666667 * -2.0588 * 0.00000 1.000000 12 C c 0.666667 * 0.166667 * -2.0588 * 0.00000 1.000000 13 C c 0.166667 * 0.166667 * -2.0588 * 0.00000 1.000000 14 C c 0.166667 * 0.666667 * -0.5147 * 0.00000 1.000000 15 C c 0.666667 * 0.166667 * -0.5147 * 0.00000 1.000000 16 C c 0.166667 * 0.166667 * -0.5147 * 0.00000 1.000000 -------------------------------------------------------------------------------- Region 2 : Rigid translation fixed in xyz -------------------------------------------------------------------------------- 17 C c 0.333333 0.333333 -10.2938 0.00000 1.000000 18 C c 0.333333 0.333333 -8.7497 0.00000 1.000000 19 C c 0.166666 0.666667 -8.2350 0.00000 1.000000 20 C c 0.666667 0.166667 -8.2350 0.00000 1.000000 21 C c 0.166667 0.166667 -8.2350 0.00000 1.000000 22 C c 0.666667 0.666667 -8.2350 0.00000 1.000000 23 C c 0.166667 0.666667 -6.6910 0.00000 1.000000 24 C c 0.666667 0.166667 -6.6910 0.00000 1.000000 25 C c 0.166667 0.166667 -6.6910 0.00000 1.000000 26 C c 0.666667 0.666667 -6.6910 0.00000 1.000000 27 C c 0.500000 0.000000 -6.1763 0.00000 1.000000 28 C c 1.000000 0.500000 -6.1763 0.00000 1.000000 29 C c 0.500000 0.500000 -6.1763 0.00000 1.000000 30 C c 0.500000 0.000000 -4.6322 0.00000 1.000000 31 C c 1.000000 0.500000 -4.6322 0.00000 1.000000 32 C c 0.500000 0.500000 -4.6322 0.00000 1.000000 -------------------------------------------------------------------------------- Growth Slice : Number of formula units in slice = 6 Mixed fractional/Cartesian coordinates -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 11 C c 0.166666 0.666667 -2.0588 0.0000 1.000000 12 C c 0.666667 0.166667 -2.0588 0.0000 1.000000 13 C c 0.166667 0.166667 -2.0588 0.0000 1.000000 14 C c 0.166667 0.666667 -0.5147 0.0000 1.000000 15 C c 0.666667 0.166667 -0.5147 0.0000 1.000000 16 C c 0.166667 0.166667 -0.5147 0.0000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.000000 0.770 0.000 1.530 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Brenner et al 2002 potential to be used with explicit splines for P ******************************************************************************** * Output for configuration 1 : diamond111 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Brenner potentials = -75.82999216 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV Region 1-2 interaction = -44.21842479 eV Region 2-2 interaction = -75.13529853 eV -------------------------------------------------------------------------------- Total lattice energy = -195.18371547 eV -------------------------------------------------------------------------------- Total lattice energy = -18832.2449 kJ/(mole unit cells) -------------------------------------------------------------------------------- Bulk energy = -117.901405 eV Surface energy (region 1) = 14.522120 J/m**2 -------------------------------------------------------------------------------- Attachment energy = -32.76124694 eV Attachment energy/unit = -5.46020782 eV -------------------------------------------------------------------------------- Number of variables = 48 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Start of surface optimisation : 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 **** Optimisation achieved **** Final energy = -196.66412989 eV Final Gnorm = 0.00059573 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Brenner potentials = -77.11914781 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV Region 1-2 interaction = -44.44091481 eV Region 2-2 interaction = -75.10406727 eV -------------------------------------------------------------------------------- Total lattice energy = -196.66412989 eV -------------------------------------------------------------------------------- Total lattice energy = -18975.0822 kJ/(mole unit cells) -------------------------------------------------------------------------------- Bulk energy = -117.901405 eV Surface energy (region 1) = 13.503355 J/m**2 -------------------------------------------------------------------------------- Attachment energy = -32.51593197 eV Attachment energy/unit = -5.41932200 eV -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Angs) (Angs) -------------------------------------------------------------------------------- 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 17 C c 0.333333 0.333333 -10.293795 0.000000 18 C c 0.333333 0.333333 -8.749725 0.000000 19 C c 0.166666 0.666667 -8.235036 0.000000 20 C c 0.666667 0.166667 -8.235036 0.000000 21 C c 0.166667 0.166667 -8.235036 0.000000 22 C c 0.666667 0.666667 -8.235035 0.000000 23 C c 0.166667 0.666667 -6.690967 0.000000 24 C c 0.666667 0.166667 -6.690967 0.000000 25 C c 0.166667 0.166667 -6.690967 0.000000 26 C c 0.666667 0.666667 -6.690966 0.000000 27 C c 0.500000 0.000000 -6.176276 0.000000 28 C c 1.000000 0.500000 -6.176276 0.000000 29 C c 0.500000 0.500000 -6.176276 0.000000 30 C c 0.500000 0.000000 -4.632207 0.000000 31 C c 1.000000 0.500000 -4.632207 0.000000 32 C c 0.500000 0.500000 -4.632207 0.000000 -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a b z Radius Label (eV) (eV) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 C c -0.000299 -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 17 C c 0.000000 0.000000 0.000000 0.000000 18 C c 0.000000 0.000000 0.000000 0.000000 19 C c 0.000000 0.000000 0.000000 0.000000 20 C c 0.000000 0.000000 0.000000 0.000000 21 C c 0.000000 0.000000 0.000000 0.000000 22 C c 0.000000 0.000000 0.000000 0.000000 23 C c 0.000000 0.000000 0.000000 0.000000 24 C c 0.000000 0.000000 0.000000 0.000000 25 C c 0.000000 0.000000 0.000000 0.000000 26 C c 0.000000 0.000000 0.000000 0.000000 27 C c 0.000000 0.000000 0.000000 0.000000 28 C c 0.000000 0.000000 0.000000 0.000000 29 C c 0.000000 0.000000 0.000000 0.000000 30 C c 0.000000 0.000000 0.000000 0.000000 31 C c 0.000000 0.000000 0.000000 0.000000 32 C c 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.007742 0.007012 0.005882 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 0.3547 seconds Peak dynamic memory used = 0.57 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of Brenner energy and derivatives 0.2187 Global summation overhead 0.2832 -------------------------------------------------------------------------------- Total CPU time 0.3549 -------------------------------------------------------------------------------- Job Finished at 16:36.53 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example31.gin | tee ./example31.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:37.04 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al12O18 Number of irreducible atoms/shells = 30 Total number atoms/shells = 30 Dimensionality = 2 : Surface Surface Cartesian vectors (Angstroms) : 4.900000 0.000000 0.000000 -2.450000 4.243524 0.000000 Surface cell parameters (Angstroms/Degrees): a = 4.9000 alpha = 120.0000 b = 4.9000 Initial surface area = 20.793270 Angs**2 Initial surface dipole = -0.000004 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 * 0.000000 * 14.0879 * 3.00000 1.000000 2 O c 0.293691 * 0.986707 * 12.6689 * -2.00000 1.000000 3 O c 0.013294 * 0.306984 * 12.6689 * -2.00000 1.000000 4 O c 0.693012 * 0.706307 * 12.6689 * -2.00000 1.000000 5 O c 0.037101 * 0.668916 * 14.8712 * -2.00000 1.000000 6 O c 0.331084 * 0.368184 * 14.8712 * -2.00000 1.000000 7 O c 0.631815 * 0.962899 * 14.8712 * -2.00000 1.000000 8 Al c 0.999997 * 0.999999 * 11.4131 * 3.00000 1.000000 9 Al c 0.666667 * 0.333333 * 11.6897 * 3.00000 1.000000 10 Al c 0.333333 * 0.666667 * 13.5241 * 3.00000 1.000000 11 Al c 0.666667 * 0.333333 * 15.6219 * 3.00000 1.000000 12 Al c 0.333333 0.666667 16.2675 3.00000 1.000000 13 O c 0.339293 * 0.333113 * 10.6674 * -2.00000 1.000000 14 O c 0.666874 * 0.006180 * 10.6675 * -2.00000 1.000000 15 O c 0.993808 * 0.660688 * 10.6675 * -2.00000 1.000000 16 O c 0.962900 * 0.331084 * 17.0181 * -2.00000 1.000000 17 O c 0.668917 * 0.631815 * 17.0181 * -2.00000 1.000000 18 O c 0.368186 * 0.037101 * 17.0181 * -2.00000 1.000000 19 Al c 0.666667 * 0.333333 * 21.4798 * 3.00000 1.000000 20 Al c 0.333333 * 0.666667 * 10.4096 * 3.00000 1.000000 21 Al c 0.000001 * 0.999999 * 17.8015 * 3.00000 1.000000 22 Al c 0.666667 * 0.333333 * 18.3653 * 3.00000 1.000000 23 O c 0.660708 * 0.666886 * 21.2219 * -2.00000 1.000000 24 O c 0.333127 * 0.993820 * 21.2219 * -2.00000 1.000000 25 O c 0.006193 * 0.339312 * 21.2218 * -2.00000 1.000000 26 O c 0.706309 * 0.013292 * 19.2205 * -2.00000 1.000000 27 O c 0.986707 * 0.693016 * 19.2205 * -2.00000 1.000000 28 O c 0.306988 * 0.293692 * 19.2205 * -2.00000 1.000000 29 Al c 0.000004 * 0.000000 * 20.4763 * 3.00000 1.000000 30 Al c 0.333333 * 0.666667 * 20.1997 * 3.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 3.000000 1.350 0.000 2.050 O Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Al c Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O c O c Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example32.gin | tee ./example32.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:37.16 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg64O64 Number of irreducible atoms/shells = 192 Total number atoms/shells = 192 Dimensionality = 1 : Polymer Polymer Cartesian vector (Angstroms) : 4.198998 0.000000 0.000000 Polymer cell parameter (Angstrom): a = 4.1990 Initial polymer dipoles : y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of polymer : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.124999 * 0.0000 * 0.0000 * 2.00000 1.000000 2 Mg c 0.176209 * 0.0000 * 4.1990 * 2.00000 1.000000 3 Mg c 0.250000 * 0.0000 * 8.3980 * 2.00000 1.000000 4 Mg c 0.823791 * 0.0000 * 12.5969 * 2.00000 1.000000 5 Mg c 0.073791 * 4.1990 * 0.0000 * 2.00000 1.000000 6 Mg c 0.124999 * 4.1990 * 4.1990 * 2.00000 1.000000 7 Mg c 0.249998 4.1990 8.3980 2.00000 1.000000 8 Mg c 0.874999 * 4.1990 * 12.5969 * 2.00000 1.000000 9 Mg c 0.000000 * 8.3980 * 0.0000 * 2.00000 1.000000 10 Mg c 0.000002 8.3980 4.1990 2.00000 1.000000 11 Mg c 0.124999 8.3980 8.3980 2.00000 1.000000 12 Mg c 0.999998 8.3980 12.5969 2.00000 1.000000 13 Mg c 0.926209 * 12.5969 * 0.0000 * 2.00000 1.000000 14 Mg c 0.875001 * 12.5969 * 4.1990 * 2.00000 1.000000 15 Mg c 0.750002 12.5969 8.3980 2.00000 1.000000 16 Mg c 0.124999 * 12.5969 * 12.5969 * 2.00000 1.000000 17 Mg c 0.124999 * 2.0995 * 2.0995 * 2.00000 1.000000 18 Mg c 0.198790 * 2.0995 * 6.2985 * 2.00000 1.000000 19 Mg c 0.801207 * 2.0995 * 10.4975 * 2.00000 1.000000 20 Mg c 0.874999 * 2.0995 * 14.6964 * 2.00000 1.000000 21 Mg c 0.051210 * 6.2985 * 2.0995 * 2.00000 1.000000 22 Mg c 0.124999 6.2985 6.2985 2.00000 1.000000 23 Mg c 0.874996 6.2985 10.4975 2.00000 1.000000 24 Mg c 0.948790 * 6.2985 * 14.6964 * 2.00000 1.000000 25 Mg c 0.948793 * 10.4975 * 2.0995 * 2.00000 1.000000 26 Mg c 0.875004 10.4975 6.2985 2.00000 1.000000 27 Mg c 0.124999 10.4975 10.4975 2.00000 1.000000 28 Mg c 0.051207 * 10.4975 * 14.6964 * 2.00000 1.000000 29 Mg c 0.875001 * 14.6964 * 2.0995 * 2.00000 1.000000 30 Mg c 0.801210 * 14.6964 * 6.2985 * 2.00000 1.000000 31 Mg c 0.198793 * 14.6964 * 10.4975 * 2.00000 1.000000 32 Mg c 0.124999 * 14.6964 * 14.6964 * 2.00000 1.000000 33 Mg c 0.647581 * 0.0000 * 2.0995 * 2.00000 1.000000 34 Mg c 0.711008 * 0.0000 * 6.2985 * 2.00000 1.000000 35 Mg c 0.288986 * 0.0000 * 10.4975 * 2.00000 1.000000 36 Mg c 0.352413 * 0.0000 * 14.6964 * 2.00000 1.000000 37 Mg c 0.593582 * 4.1990 * 2.0995 * 2.00000 1.000000 38 Mg c 0.676204 4.1990 6.2985 2.00000 1.000000 39 Mg c 0.323787 4.1990 10.4975 2.00000 1.000000 40 Mg c 0.406414 * 4.1990 * 14.6964 * 2.00000 1.000000 41 Mg c 0.499998 * 8.3980 * 2.0995 * 2.00000 1.000000 42 Mg c 0.500000 8.3980 6.2985 2.00000 1.000000 43 Mg c 0.499995 8.3980 10.4975 2.00000 1.000000 44 Mg c 0.499995 * 8.3980 * 14.6964 * 2.00000 1.000000 45 Mg c 0.406416 * 12.5969 * 2.0995 * 2.00000 1.000000 46 Mg c 0.323792 12.5969 6.2985 2.00000 1.000000 47 Mg c 0.676207 12.5969 10.4975 2.00000 1.000000 48 Mg c 0.593582 * 12.5969 * 14.6964 * 2.00000 1.000000 49 Mg c 0.602415 * 2.0995 * 0.0000 * 2.00000 1.000000 50 Mg c 0.656414 * 2.0995 * 4.1990 * 2.00000 1.000000 51 Mg c 0.749996 * 2.0995 * 8.3980 * 2.00000 1.000000 52 Mg c 0.343580 * 2.0995 * 12.5969 * 2.00000 1.000000 53 Mg c 0.538988 * 6.2985 * 0.0000 * 2.00000 1.000000 54 Mg c 0.573789 6.2985 4.1990 2.00000 1.000000 55 Mg c 0.749996 6.2985 8.3980 2.00000 1.000000 56 Mg c 0.426204 6.2985 12.5969 2.00000 1.000000 57 Mg c 0.461010 * 10.4975 * 0.0000 * 2.00000 1.000000 58 Mg c 0.426206 10.4975 4.1990 2.00000 1.000000 59 Mg c 0.250000 10.4975 8.3980 2.00000 1.000000 60 Mg c 0.573789 10.4975 12.5969 2.00000 1.000000 61 Mg c 0.397583 * 14.6964 * 0.0000 * 2.00000 1.000000 62 Mg c 0.343582 * 14.6964 * 4.1990 * 2.00000 1.000000 63 Mg c 0.249998 * 14.6964 * 8.3980 * 2.00000 1.000000 64 Mg c 0.656414 * 14.6964 * 12.5969 * 2.00000 1.000000 65 O c 0.624997 * 2.0995 * 2.0995 * 0.84819 1.000000 66 O c 0.698788 * 2.0995 * 6.2985 * 0.84819 1.000000 67 O c 0.301205 * 2.0995 * 10.4975 * 0.84819 1.000000 68 O c 0.374997 * 2.0995 * 14.6964 * 0.84819 1.000000 69 O c 0.551205 * 6.2985 * 2.0995 * 0.84819 1.000000 70 O c 0.624997 6.2985 6.2985 0.84819 1.000000 71 O c 0.374994 6.2985 10.4975 0.84819 1.000000 72 O c 0.448788 * 6.2985 * 14.6964 * 0.84819 1.000000 73 O c 0.448790 * 10.4975 * 2.0995 * 0.84819 1.000000 74 O c 0.375001 10.4975 6.2985 0.84819 1.000000 75 O c 0.624997 10.4975 10.4975 0.84819 1.000000 76 O c 0.551205 * 10.4975 * 14.6964 * 0.84819 1.000000 77 O c 0.374999 * 14.6964 * 2.0995 * 0.84819 1.000000 78 O c 0.301208 * 14.6964 * 6.2985 * 0.84819 1.000000 79 O c 0.698791 * 14.6964 * 10.4975 * 0.84819 1.000000 80 O c 0.624997 * 14.6964 * 14.6964 * 0.84819 1.000000 81 O c 0.624997 * 0.0000 * 0.0000 * 0.84819 1.000000 82 O c 0.676207 * 0.0000 * 4.1990 * 0.84819 1.000000 83 O c 0.749998 * 0.0000 * 8.3980 * 0.84819 1.000000 84 O c 0.323789 * 0.0000 * 12.5969 * 0.84819 1.000000 85 O c 0.573789 * 4.1990 * 0.0000 * 0.84819 1.000000 86 O c 0.624997 * 4.1990 * 4.1990 * 0.84819 1.000000 87 O c 0.749996 4.1990 8.3980 0.84819 1.000000 88 O c 0.374997 * 4.1990 * 12.5969 * 0.84819 1.000000 89 O c 0.499998 * 8.3980 * 0.0000 * 0.84819 1.000000 90 O c 0.500000 8.3980 4.1990 0.84819 1.000000 91 O c 0.624997 8.3980 8.3980 0.84819 1.000000 92 O c 0.499995 8.3980 12.5969 0.84819 1.000000 93 O c 0.426206 * 12.5969 * 0.0000 * 0.84819 1.000000 94 O c 0.374999 * 12.5969 * 4.1990 * 0.84819 1.000000 95 O c 0.250000 12.5969 8.3980 0.84819 1.000000 96 O c 0.624997 * 12.5969 * 12.5969 * 0.84819 1.000000 97 O c 0.102417 * 2.0995 * 0.0000 * 0.84819 1.000000 98 O c 0.156416 * 2.0995 * 4.1990 * 0.84819 1.000000 99 O c 0.250000 * 2.0995 * 8.3980 * 0.84819 1.000000 100 O c 0.843582 * 2.0995 * 12.5969 * 0.84819 1.000000 101 O c 0.038990 * 6.2985 * 0.0000 * 0.84819 1.000000 102 O c 0.073791 6.2985 4.1990 0.84819 1.000000 103 O c 0.249998 6.2985 8.3980 0.84819 1.000000 104 O c 0.926206 6.2985 12.5969 0.84819 1.000000 105 O c 0.961012 * 10.4975 * 0.0000 * 0.84819 1.000000 106 O c 0.926211 10.4975 4.1990 0.84819 1.000000 107 O c 0.750002 10.4975 8.3980 0.84819 1.000000 108 O c 0.073791 10.4975 12.5969 0.84819 1.000000 109 O c 0.897585 * 14.6964 * 0.0000 * 0.84819 1.000000 110 O c 0.843584 * 14.6964 * 4.1990 * 0.84819 1.000000 111 O c 0.750000 * 14.6964 * 8.3980 * 0.84819 1.000000 112 O c 0.156416 * 14.6964 * 12.5969 * 0.84819 1.000000 113 O c 0.147583 * 0.0000 * 2.0995 * 0.84819 1.000000 114 O c 0.211010 * 0.0000 * 6.2985 * 0.84819 1.000000 115 O c 0.788988 * 0.0000 * 10.4975 * 0.84819 1.000000 116 O c 0.852415 * 0.0000 * 14.6964 * 0.84819 1.000000 117 O c 0.093584 * 4.1990 * 2.0995 * 0.84819 1.000000 118 O c 0.176209 4.1990 6.2985 0.84819 1.000000 119 O c 0.823789 4.1990 10.4975 0.84819 1.000000 120 O c 0.906416 * 4.1990 * 14.6964 * 0.84819 1.000000 121 O c 0.000000 * 8.3980 * 2.0995 * 0.84819 1.000000 122 O c 0.000002 8.3980 6.2985 0.84819 1.000000 123 O c 0.999998 8.3980 10.4975 0.84819 1.000000 124 O c 0.000000 * 8.3980 * 14.6964 * 0.84819 1.000000 125 O c 0.906418 * 12.5969 * 2.0995 * 0.84819 1.000000 126 O c 0.823794 12.5969 6.2985 0.84819 1.000000 127 O c 0.176209 12.5969 10.4975 0.84819 1.000000 128 O c 0.093584 * 12.5969 * 14.6964 * 0.84819 1.000000 129 O s 0.624997 * 2.0995 * 2.0995 * -2.84819 1.000000 130 O s 0.698788 * 2.0995 * 6.2985 * -2.84819 1.000000 131 O s 0.301205 * 2.0995 * 10.4975 * -2.84819 1.000000 132 O s 0.374997 * 2.0995 * 14.6964 * -2.84819 1.000000 133 O s 0.551205 * 6.2985 * 2.0995 * -2.84819 1.000000 134 O s 0.624997 6.2985 6.2985 -2.84819 1.000000 135 O s 0.374994 6.2985 10.4975 -2.84819 1.000000 136 O s 0.448788 * 6.2985 * 14.6964 * -2.84819 1.000000 137 O s 0.448790 * 10.4975 * 2.0995 * -2.84819 1.000000 138 O s 0.375001 10.4975 6.2985 -2.84819 1.000000 139 O s 0.624997 10.4975 10.4975 -2.84819 1.000000 140 O s 0.551205 * 10.4975 * 14.6964 * -2.84819 1.000000 141 O s 0.374999 * 14.6964 * 2.0995 * -2.84819 1.000000 142 O s 0.301208 * 14.6964 * 6.2985 * -2.84819 1.000000 143 O s 0.698791 * 14.6964 * 10.4975 * -2.84819 1.000000 144 O s 0.624997 * 14.6964 * 14.6964 * -2.84819 1.000000 145 O s 0.624997 * 0.0000 * 0.0000 * -2.84819 1.000000 146 O s 0.676207 * 0.0000 * 4.1990 * -2.84819 1.000000 147 O s 0.749998 * 0.0000 * 8.3980 * -2.84819 1.000000 148 O s 0.323789 * 0.0000 * 12.5969 * -2.84819 1.000000 149 O s 0.573789 * 4.1990 * 0.0000 * -2.84819 1.000000 150 O s 0.624997 * 4.1990 * 4.1990 * -2.84819 1.000000 151 O s 0.749996 4.1990 8.3980 -2.84819 1.000000 152 O s 0.374997 * 4.1990 * 12.5969 * -2.84819 1.000000 153 O s 0.499998 * 8.3980 * 0.0000 * -2.84819 1.000000 154 O s 0.500000 8.3980 4.1990 -2.84819 1.000000 155 O s 0.624997 8.3980 8.3980 -2.84819 1.000000 156 O s 0.499995 8.3980 12.5969 -2.84819 1.000000 157 O s 0.426206 * 12.5969 * 0.0000 * -2.84819 1.000000 158 O s 0.374999 * 12.5969 * 4.1990 * -2.84819 1.000000 159 O s 0.250000 12.5969 8.3980 -2.84819 1.000000 160 O s 0.624997 * 12.5969 * 12.5969 * -2.84819 1.000000 161 O s 0.102417 * 2.0995 * 0.0000 * -2.84819 1.000000 162 O s 0.156416 * 2.0995 * 4.1990 * -2.84819 1.000000 163 O s 0.250000 * 2.0995 * 8.3980 * -2.84819 1.000000 164 O s 0.843582 * 2.0995 * 12.5969 * -2.84819 1.000000 165 O s 0.038990 * 6.2985 * 0.0000 * -2.84819 1.000000 166 O s 0.073791 6.2985 4.1990 -2.84819 1.000000 167 O s 0.249998 6.2985 8.3980 -2.84819 1.000000 168 O s 0.926206 6.2985 12.5969 -2.84819 1.000000 169 O s 0.961012 * 10.4975 * 0.0000 * -2.84819 1.000000 170 O s 0.926211 10.4975 4.1990 -2.84819 1.000000 171 O s 0.750002 10.4975 8.3980 -2.84819 1.000000 172 O s 0.073791 10.4975 12.5969 -2.84819 1.000000 173 O s 0.897585 * 14.6964 * 0.0000 * -2.84819 1.000000 174 O s 0.843584 * 14.6964 * 4.1990 * -2.84819 1.000000 175 O s 0.750000 * 14.6964 * 8.3980 * -2.84819 1.000000 176 O s 0.156416 * 14.6964 * 12.5969 * -2.84819 1.000000 177 O s 0.147583 * 0.0000 * 2.0995 * -2.84819 1.000000 178 O s 0.211010 * 0.0000 * 6.2985 * -2.84819 1.000000 179 O s 0.788988 * 0.0000 * 10.4975 * -2.84819 1.000000 180 O s 0.852415 * 0.0000 * 14.6964 * -2.84819 1.000000 181 O s 0.093584 * 4.1990 * 2.0995 * -2.84819 1.000000 182 O s 0.176209 4.1990 6.2985 -2.84819 1.000000 183 O s 0.823789 4.1990 10.4975 -2.84819 1.000000 184 O s 0.906416 * 4.1990 * 14.6964 * -2.84819 1.000000 185 O s 0.000000 * 8.3980 * 2.0995 * -2.84819 1.000000 186 O s 0.000002 8.3980 6.2985 -2.84819 1.000000 187 O s 0.999998 8.3980 10.4975 -2.84819 1.000000 188 O s 0.000000 * 8.3980 * 14.6964 * -2.84819 1.000000 189 O s 0.906418 * 12.5969 * 2.0995 * -2.84819 1.000000 190 O s 0.823794 12.5969 6.2985 -2.84819 1.000000 191 O s 0.176209 12.5969 10.4975 -2.84819 1.000000 192 O s 0.093584 * 12.5969 * 14.6964 * -2.84819 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.143E+04 0.295 0.00 0.00 0.000 10.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 10.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example33.gin | tee ./example33.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * montecarlo - perform a Monte Carlo run * * conv - constant volume calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:37.28 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : hydrogen * ******************************************************************************** Formula = Number of irreducible atoms/shells = 0 Total number atoms/shells = 0 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 25.000000 0.000000 0.000000 0.000000 25.000000 0.000000 0.000000 0.000000 25.000000 Cell parameters (Angstroms/Degrees): a = 25.0000 alpha = 90.0000 b = 25.0000 beta = 90.0000 c = 25.0000 gamma = 90.0000 Initial cell volume = 15625.000000 Angs**3 Temperature of configuration = 100.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- He Core 2 2.16 0.000000 0.100 0.000 1.000 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- He c He c Lenn/es 12 6 0.287E-02 2.97 0.00 0.00 0.000 10.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : hydrogen * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.0000 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Monte Carlo * ******************************************************************************** Number of trial MC steps = 2000 Output frequency in steps = 100 Sample frequency in steps = 10 Probability of creation = 0.333333 Probability of destruction = 0.333333 Probability of translation = 0.333333 Probability of rotation = 0.000000 Probability of swap = 0.000000 Probability of strain = 0.000000 Maximum Cartesian shift = 0.500000 Angstroms Maximum rotational shift = 180.000000 degrees Maximum strain shift = 0.100000 Target chemical potential = -0.042000 eV Accessible volume = 15625.000000 Angs**3 Trials: 100 Accepted: 69 Mean E/N: -0.005465 15.333333 Trials: 200 Accepted: 147 Mean E/N: -0.014042 27.272109 Trials: 300 Accepted: 232 Mean E/N: -0.022437 35.146552 Trials: 400 Accepted: 309 Mean E/N: -0.032543 40.569579 Trials: 500 Accepted: 383 Mean E/N: -0.041171 44.652742 Trials: 600 Accepted: 465 Mean E/N: -0.050799 48.827957 Trials: 700 Accepted: 547 Mean E/N: -0.060811 52.787934 Trials: 800 Accepted: 623 Mean E/N: -0.067345 55.892456 Trials: 900 Accepted: 709 Mean E/N: -0.073617 58.445698 Trials: 1000 Accepted: 788 Mean E/N: -0.077938 60.157360 Trials: 1100 Accepted: 870 Mean E/N: -0.080816 61.263218 Trials: 1200 Accepted: 944 Mean E/N: -0.081687 61.740466 Trials: 1300 Accepted: 1023 Mean E/N: -0.081924 61.851417 Trials: 1400 Accepted: 1103 Mean E/N: -0.080248 61.521306 Trials: 1500 Accepted: 1185 Mean E/N: -0.081844 62.248101 Trials: 1600 Accepted: 1260 Mean E/N: -0.085278 63.375397 Trials: 1700 Accepted: 1340 Mean E/N: -0.088315 64.521642 Trials: 1800 Accepted: 1415 Mean E/N: -0.091635 65.830389 Trials: 1900 Accepted: 1491 Mean E/N: -0.094706 67.197854 Trials: 2000 Accepted: 1576 Mean E/N: -0.096304 68.305838 Monte Carlo properties : Mean number of atoms = 68.305838 Mean energy = -0.096304 Lowest energy = -0.169606 Acceptance ratios : -------------------------------------------------------------------------------- Operation Attempts Accepted %Accepted -------------------------------------------------------------------------------- Creation 659 506 76.7830 Destruction 643 426 66.2519 Translation 698 644 92.2636 -------------------------------------------------------------------------------- Total 2000 1576 78.8000 -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 He c 0.399539 0.013997 0.747930 0.000000 2 He c 0.633990 0.912166 0.394925 0.000000 3 He c 0.184745 0.212691 0.822403 0.000000 4 He c 0.492753 0.769014 0.151606 0.000000 5 He c 0.141160 0.803506 0.551356 0.000000 6 He c 0.921297 0.811127 0.786222 0.000000 7 He c 0.950322 0.938983 0.782503 0.000000 8 He c 0.675418 0.780142 0.701860 0.000000 9 He c 0.418012 0.066446 0.394505 0.000000 10 He c 0.866880 0.204448 0.745728 0.000000 11 He c 0.078799 0.563733 0.592023 0.000000 12 He c 0.194683 0.938933 0.149822 0.000000 13 He c 0.273456 0.521627 0.197407 0.000000 14 He c 0.004742 0.181353 0.527721 0.000000 15 He c 0.132241 0.922982 0.279797 0.000000 16 He c 0.672685 0.492394 0.262325 0.000000 17 He c 0.260393 0.959562 0.375455 0.000000 18 He c -0.007976 0.785069 0.126844 0.000000 19 He c 0.911910 0.620763 0.932757 0.000000 20 He c 0.315553 0.496206 0.986501 0.000000 21 He c 0.791720 0.495707 0.648834 0.000000 22 He c 0.042715 0.083871 0.160180 0.000000 23 He c 0.320150 0.726385 0.494920 0.000000 24 He c 0.066825 0.800090 0.233110 0.000000 25 He c 0.973596 0.315957 0.940464 0.000000 26 He c 0.549920 0.596465 0.797482 0.000000 27 He c 0.187890 0.876929 0.798702 0.000000 28 He c 0.118854 0.893563 0.635590 0.000000 29 He c 0.187853 0.302518 0.713268 0.000000 30 He c 0.801071 0.470712 0.130070 0.000000 31 He c 0.953916 0.182828 0.043369 0.000000 32 He c 0.077132 0.398382 0.471860 0.000000 33 He c 0.121551 0.694675 0.944560 0.000000 34 He c 0.674656 0.088671 0.165564 0.000000 35 He c 0.564129 0.541076 0.358540 0.000000 36 He c 0.443975 0.111406 0.161984 0.000000 37 He c 0.189057 0.736517 0.710731 0.000000 38 He c 0.668016 0.023387 0.607936 0.000000 39 He c 0.007283 0.051241 0.823954 0.000000 40 He c 0.275732 0.914037 0.774399 0.000000 41 He c 0.535086 0.776260 0.009331 0.000000 42 He c 0.849130 0.801433 0.964035 0.000000 43 He c 0.352084 0.624589 0.848506 0.000000 44 He c 0.130892 0.997801 0.767237 0.000000 45 He c 0.525817 0.984551 0.800575 0.000000 46 He c 0.037564 0.578448 0.179229 0.000000 47 He c 0.435303 0.723122 0.064237 0.000000 48 He c 0.392463 0.863407 0.528761 0.000000 49 He c 0.587382 0.904402 0.696666 0.000000 50 He c 0.856671 0.892904 0.712416 0.000000 51 He c 0.320286 0.592701 0.037077 0.000000 52 He c 0.166630 0.429591 0.643321 0.000000 53 He c 0.611712 0.173869 0.566141 0.000000 54 He c 0.706166 0.566170 0.530028 0.000000 55 He c 0.196260 0.440643 0.547463 0.000000 56 He c 0.704098 0.203170 0.032675 0.000000 57 He c 0.902844 0.032214 -0.001445 0.000000 58 He c 0.577188 0.136776 0.868056 0.000000 59 He c 0.797400 0.816473 0.382759 0.000000 60 He c 0.053072 0.693106 0.769299 0.000000 61 He c 0.827885 0.444918 0.509689 0.000000 62 He c 0.713786 0.985215 0.349173 0.000000 63 He c 0.483796 0.204702 0.987006 0.000000 64 He c 0.907824 0.919855 0.973030 0.000000 65 He c 0.935243 0.707200 0.677050 0.000000 66 He c 0.717784 0.673640 0.440221 0.000000 67 He c 0.302381 0.813439 0.638039 0.000000 68 He c 0.386694 0.822527 0.683679 0.000000 69 He c 0.104975 0.479316 0.895346 0.000000 70 He c 0.516584 0.827017 0.770247 0.000000 71 He c 0.389601 0.524232 0.085599 0.000000 72 He c 0.065385 0.906072 0.025304 0.000000 73 He c 0.368736 0.391484 0.107461 0.000000 74 He c 0.683212 0.742342 0.501859 0.000000 75 He c 0.740759 0.438660 0.043582 0.000000 76 He c 0.407937 0.747955 0.809266 0.000000 77 He c 0.187397 0.184923 0.584848 0.000000 78 He c 0.089179 0.263277 0.534564 0.000000 79 He c 0.835957 0.337791 0.157249 0.000000 80 He c 0.325210 0.381114 0.973926 0.000000 -------------------------------------------------------------------------------- Peak dynamic memory used = 0.74 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0063 Monte Carlo operations excluding energy 0.0214 Global summation overhead 0.1890 -------------------------------------------------------------------------------- Total CPU time 0.2792 -------------------------------------------------------------------------------- Job Finished at 16:37.28 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example34.gin | tee ./example34.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * montecarlo - perform a Monte Carlo run * * conv - constant volume calculation * * molecule - molecule option activated, Coulomb subtract within molecule * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:37.40 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : hydrogen * ******************************************************************************** Formula = Number of irreducible atoms/shells = 0 Total number atoms/shells = 0 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 30.000000 0.000000 0.000000 0.000000 30.000000 0.000000 0.000000 0.000000 30.000000 Cell parameters (Angstroms/Degrees): a = 30.0000 alpha = 90.0000 b = 30.0000 beta = 90.0000 c = 30.0000 gamma = 90.0000 Initial cell volume = 27000.000000 Angs**3 Temperature of configuration = 100.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 0 ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- H Core 1 1.01 0.420000 0.370 0.000 1.080 He Core 2 0.00 -0.840000 0.100 0.000 1.000 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- He c He c Lenn/es 12 6 0.287E-02 2.97 0.00 0.00 0.000 15.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : hydrogen * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.0000 kJ/(mole unit cells) -------------------------------------------------------------------------------- ******************************************************************************** * Monte Carlo * ******************************************************************************** Number of trial MC steps = 1000 Output frequency in steps = 100 Sample frequency in steps = 10 Probability of creation = 0.333333 Probability of destruction = 0.333333 Probability of translation = 0.333333 Probability of rotation = 0.000000 Probability of swap = 0.000000 Probability of strain = 0.000000 Maximum Cartesian shift = 0.500000 Angstroms Maximum rotational shift = 180.000000 degrees Maximum strain shift = 0.100000 Target chemical potential = -0.042000 eV Accessible volume = 27000.000000 Angs**3 Trials: 100 Accepted: 72 Mean E/N: -0.001509 49.416667 Trials: 200 Accepted: 142 Mean E/N: -0.004878 83.852113 Trials: 300 Accepted: 205 Mean E/N: -0.013697 113.326829 Trials: 400 Accepted: 282 Mean E/N: -0.026909 146.244681 Trials: 500 Accepted: 359 Mean E/N: -0.039466 169.830084 Trials: 600 Accepted: 438 Mean E/N: -0.052704 191.404110 Trials: 700 Accepted: 518 Mean E/N: -0.062268 205.940154 Trials: 800 Accepted: 590 Mean E/N: -0.070470 216.513559 Trials: 900 Accepted: 664 Mean E/N: -0.076860 223.978916 Trials: 1000 Accepted: 743 Mean E/N: -0.080044 231.686406 Monte Carlo properties : Mean number of atoms = 231.686406 Mean energy = -0.080044 Lowest energy = -0.141985 Acceptance ratios : -------------------------------------------------------------------------------- Operation Attempts Accepted %Accepted -------------------------------------------------------------------------------- Creation 332 271 81.6265 Destruction 343 172 50.1458 Translation 325 300 92.3077 -------------------------------------------------------------------------------- Total 1000 743 74.3000 -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 H c 0.841350 -0.006998 0.622141 0.000000 2 He c 0.830644 -0.007846 0.629044 0.000000 3 H c 0.819938 -0.008693 0.635947 0.000000 4 H c 0.782654 0.063724 0.976877 0.000000 5 He c 0.785362 0.056530 0.987070 0.000000 6 H c 0.788070 0.049336 -0.002737 0.000000 7 H c 0.438061 0.132363 0.475476 0.000000 8 He c 0.428019 0.128344 0.468694 0.000000 9 H c 0.417977 0.124326 0.461911 0.000000 10 H c 0.651938 -0.007151 0.883144 0.000000 11 He c 0.661296 -0.015261 0.886250 0.000000 12 H c 0.670654 -0.023370 0.889356 0.000000 13 H c 0.600074 0.270304 0.402226 0.000000 14 He c 0.595590 0.259350 0.407009 0.000000 15 H c 0.591106 0.248396 0.411793 0.000000 16 H c 0.094851 0.539967 0.374968 0.000000 17 He c 0.097961 0.527598 0.374409 0.000000 18 H c 0.101071 0.515228 0.373850 0.000000 19 H c 0.835196 0.641041 0.702573 0.000000 20 He c 0.837366 0.630364 0.709228 0.000000 21 H c 0.839536 0.619687 0.715883 0.000000 22 H c 0.474784 0.539795 0.083975 0.000000 23 He c 0.464663 0.547377 0.085727 0.000000 24 H c 0.454542 0.554959 0.087479 0.000000 25 H c 0.070902 0.691882 0.394609 0.000000 26 He c 0.058157 0.691838 0.393867 0.000000 27 H c 0.045412 0.691794 0.393125 0.000000 28 H c 0.348333 0.736637 0.145366 0.000000 29 He c 0.350145 0.728432 0.154977 0.000000 30 H c 0.351956 0.720227 0.164589 0.000000 31 H c 0.502765 0.252455 0.030893 0.000000 32 He c 0.499418 0.240145 0.030389 0.000000 33 H c 0.496070 0.227836 0.029884 0.000000 34 H c 0.595433 0.193512 0.715765 0.000000 35 He c 0.592109 0.182831 0.721918 0.000000 36 H c 0.588786 0.172151 0.728071 0.000000 37 H c 0.013921 0.254259 0.946409 0.000000 38 He c 0.014688 0.266436 0.942650 0.000000 39 H c 0.015454 0.278613 0.938891 0.000000 40 H c 0.899801 0.489558 0.340098 0.000000 41 He c 0.888270 0.494589 0.337928 0.000000 42 H c 0.876739 0.499621 0.335758 0.000000 43 H c 0.334166 0.575402 0.131525 0.000000 44 He c 0.321497 0.576948 0.131843 0.000000 45 H c 0.308829 0.578494 0.132162 0.000000 46 H c 0.501630 -0.013864 0.535457 0.000000 47 He c 0.511137 -0.006111 0.538992 0.000000 48 H c 0.520644 0.001642 0.542528 0.000000 49 H c 0.803972 0.576929 0.675042 0.000000 50 He c 0.793017 0.570376 0.675223 0.000000 51 H c 0.782062 0.563823 0.675404 0.000000 52 H c 0.367874 0.740762 0.798106 0.000000 53 He c 0.374259 0.733254 0.789992 0.000000 54 H c 0.380645 0.725745 0.781878 0.000000 55 H c 0.670962 0.297575 0.329173 0.000000 56 He c 0.663444 0.305666 0.322770 0.000000 57 H c 0.655926 0.313757 0.316366 0.000000 58 H c 0.996463 0.082838 0.712167 0.000000 59 He c 0.987307 0.091098 0.715472 0.000000 60 H c 0.978151 0.099358 0.718778 0.000000 61 H c 0.185399 0.935128 0.731597 0.000000 62 He c 0.184091 0.923714 0.737164 0.000000 63 H c 0.182782 0.912301 0.742732 0.000000 64 H c 0.627365 0.157780 0.377951 0.000000 65 He c 0.629654 0.145352 0.376140 0.000000 66 H c 0.631944 0.132924 0.374328 0.000000 67 H c 0.577304 0.611763 0.937144 0.000000 68 He c 0.579555 0.599209 0.937697 0.000000 69 H c 0.581806 0.586654 0.938250 0.000000 70 H c 0.509141 0.839257 0.067885 0.000000 71 He c 0.515693 0.829148 0.072112 0.000000 72 H c 0.522246 0.819040 0.076340 0.000000 73 H c 0.839119 0.950716 0.827510 0.000000 74 He c 0.828201 0.953685 0.821597 0.000000 75 H c 0.817282 0.956654 0.815685 0.000000 76 H c 0.893129 0.404026 0.115140 0.000000 77 He c 0.903504 0.408789 0.120855 0.000000 78 H c 0.913879 0.413552 0.126570 0.000000 79 H c 0.924695 0.623060 0.827857 0.000000 80 He c 0.918404 0.634101 0.826630 0.000000 81 H c 0.912113 0.645142 0.825402 0.000000 82 H c 0.026348 0.620911 0.893034 0.000000 83 He c 0.033514 0.626426 0.884021 0.000000 84 H c 0.040679 0.631940 0.875008 0.000000 85 H c 0.517359 0.852507 0.195574 0.000000 86 He c 0.520161 0.859081 0.184995 0.000000 87 H c 0.522963 0.865655 0.174416 0.000000 88 H c 0.223051 0.085354 0.718476 0.000000 89 He c 0.235465 0.083691 0.720949 0.000000 90 H c 0.247879 0.082027 0.723422 0.000000 91 H c 0.909759 0.372666 0.493999 0.000000 92 He c 0.897418 0.370290 0.491755 0.000000 93 H c 0.885077 0.367913 0.489511 0.000000 94 H c 0.056262 0.415075 0.101922 0.000000 95 He c 0.048309 0.407110 0.095898 0.000000 96 H c 0.040355 0.399145 0.089874 0.000000 97 H c 0.902847 0.190818 0.535539 0.000000 98 He c 0.905302 0.200380 0.527444 0.000000 99 H c 0.907756 0.209942 0.519349 0.000000 100 H c 0.457956 0.252915 0.190758 0.000000 101 He c 0.451904 0.258136 0.180803 0.000000 102 H c 0.445852 0.263357 0.170848 0.000000 103 H c 0.527810 0.451027 0.879604 0.000000 104 He c 0.515700 0.447209 0.878284 0.000000 105 H c 0.503589 0.443390 0.876963 0.000000 106 H c 0.074700 0.260264 0.035981 0.000000 107 He c 0.072234 0.268658 0.045279 0.000000 108 H c 0.069768 0.277052 0.054576 0.000000 109 H c 0.918628 0.731660 0.284140 0.000000 110 He c 0.928817 0.735234 0.277327 0.000000 111 H c 0.939005 0.738808 0.270515 0.000000 112 H c 0.976412 0.673465 0.199879 0.000000 113 He c 0.968001 0.664210 0.197315 0.000000 114 H c 0.959590 0.654954 0.194750 0.000000 115 H c 0.112854 0.161034 0.841164 0.000000 116 He c 0.108150 0.167643 0.851022 0.000000 117 H c 0.103446 0.174252 0.860880 0.000000 118 H c 0.518725 0.685055 0.467247 0.000000 119 He c 0.528281 0.676673 0.468436 0.000000 120 H c 0.537837 0.668291 0.469626 0.000000 121 H c 0.016984 0.397308 0.969159 0.000000 122 He c 0.008406 0.401242 0.977757 0.000000 123 H c 0.999828 0.405175 0.986355 0.000000 124 H c 0.291724 0.812106 0.505101 0.000000 125 He c 0.302856 0.808599 0.510275 0.000000 126 H c 0.313988 0.805091 0.515449 0.000000 127 H c 0.396469 0.424298 0.407309 0.000000 128 He c 0.388591 0.415327 0.402788 0.000000 129 H c 0.380713 0.406355 0.398267 0.000000 130 H c 0.970514 0.423782 0.061208 0.000000 131 He c 0.966941 0.436005 0.060290 0.000000 132 H c 0.963369 0.448227 0.059372 0.000000 133 H c 0.705705 0.508156 0.651559 0.000000 134 He c 0.693542 0.506500 0.648052 0.000000 135 H c 0.681379 0.504844 0.644544 0.000000 136 H c 0.508235 0.191814 0.399647 0.000000 137 He c 0.499627 0.199853 0.394720 0.000000 138 H c 0.491020 0.207892 0.389793 0.000000 139 H c 0.704576 0.090538 0.023000 0.000000 140 He c 0.699196 0.078965 0.022654 0.000000 141 H c 0.693816 0.067393 0.022309 0.000000 142 H c 0.700046 0.823398 0.278984 0.000000 143 He c 0.697105 0.829380 0.289872 0.000000 144 H c 0.694165 0.835362 0.300761 0.000000 145 H c 0.526419 0.256889 0.466334 0.000000 146 He c 0.514355 0.258563 0.470163 0.000000 147 H c 0.502292 0.260236 0.473992 0.000000 148 H c 0.688142 0.767695 0.703642 0.000000 149 He c 0.681122 0.759515 0.710483 0.000000 150 H c 0.674102 0.751334 0.717323 0.000000 151 H c 0.322553 0.927631 0.194753 0.000000 152 He c 0.323184 0.940381 0.194680 0.000000 153 H c 0.323816 0.953132 0.194606 0.000000 154 H c 0.366628 0.947318 0.814754 0.000000 155 He c 0.376324 0.940760 0.809659 0.000000 156 H c 0.386021 0.934202 0.804564 0.000000 157 H c 0.720128 0.934716 0.966206 0.000000 158 He c 0.730357 0.942113 0.968113 0.000000 159 H c 0.740587 0.949510 0.970021 0.000000 160 H c 0.459401 0.244387 0.700917 0.000000 161 He c 0.471742 0.246784 0.698691 0.000000 162 H c 0.484082 0.249181 0.696464 0.000000 163 H c 0.075246 0.764035 0.754403 0.000000 164 He c 0.079301 0.767941 0.765860 0.000000 165 H c 0.083356 0.771848 0.777318 0.000000 166 H c 0.785066 0.189400 0.841865 0.000000 167 He c 0.775277 0.197561 0.842619 0.000000 168 H c 0.765488 0.205722 0.843372 0.000000 169 H c 0.871898 0.051698 0.419544 0.000000 170 He c 0.860503 0.057189 0.417812 0.000000 171 H c 0.849108 0.062679 0.416081 0.000000 172 H c 0.503984 0.831444 0.430505 0.000000 173 He c 0.502871 0.819527 0.426061 0.000000 174 H c 0.501758 0.807611 0.421618 0.000000 175 H c 0.898821 0.819509 0.681948 0.000000 176 He c 0.887445 0.820709 0.687617 0.000000 177 H c 0.876070 0.821908 0.693287 0.000000 178 H c 0.309639 0.011644 0.905997 0.000000 179 He c 0.308050 0.020293 0.896742 0.000000 180 H c 0.306460 0.028942 0.887487 0.000000 181 H c 0.448474 0.886761 0.052430 0.000000 182 He c 0.457367 0.892517 0.059555 0.000000 183 H c 0.466260 0.898273 0.066680 0.000000 184 H c 0.015812 0.807893 0.956606 0.000000 185 He c 0.023405 0.807636 0.946346 0.000000 186 H c 0.030998 0.807379 0.936086 0.000000 187 H c 0.795886 0.672012 0.793841 0.000000 188 He c 0.783970 0.676379 0.795234 0.000000 189 H c 0.772054 0.680745 0.796628 0.000000 190 H c 0.956060 0.567323 0.318269 0.000000 191 He c 0.968050 0.571281 0.316384 0.000000 192 H c 0.980040 0.575239 0.314499 0.000000 193 H c 0.460665 0.417766 0.209248 0.000000 194 He c 0.460105 0.410557 0.198726 0.000000 195 H c 0.459544 0.403348 0.188204 0.000000 196 H c 0.891519 0.466337 0.899773 0.000000 197 He c 0.897484 0.459735 0.908928 0.000000 198 H c 0.903449 0.453133 0.918083 0.000000 199 H c 0.465203 0.651799 0.664344 0.000000 200 He c 0.473210 0.656965 0.655848 0.000000 201 H c 0.481217 0.662131 0.647351 0.000000 202 H c 0.706790 0.869163 0.368857 0.000000 203 He c 0.694647 0.870666 0.372500 0.000000 204 H c 0.682504 0.872168 0.376144 0.000000 205 H c 0.434632 0.448942 0.050375 0.000000 206 He c 0.425924 0.457460 0.046554 0.000000 207 H c 0.417216 0.465978 0.042733 0.000000 208 H c 0.940746 0.284126 0.503510 0.000000 209 He c 0.944491 0.272013 0.502015 0.000000 210 H c 0.948235 0.259900 0.500520 0.000000 211 H c 0.455410 0.899609 0.665258 0.000000 212 He c 0.448086 0.889162 0.664816 0.000000 213 H c 0.440761 0.878714 0.664374 0.000000 214 H c 0.596039 0.214944 0.880093 0.000000 215 He c 0.604496 0.205494 0.878625 0.000000 216 H c 0.612953 0.196044 0.877157 0.000000 217 H c 0.921930 0.033165 0.081374 0.000000 218 He c 0.924630 0.038863 0.070273 0.000000 219 H c 0.927329 0.044561 0.059172 0.000000 220 H c 0.964848 0.203476 0.424131 0.000000 221 He c 0.969691 0.214855 0.427298 0.000000 222 H c 0.974535 0.226234 0.430466 0.000000 223 H c 0.871971 0.244186 0.715950 0.000000 224 He c 0.863884 0.249476 0.707608 0.000000 225 H c 0.855796 0.254765 0.699265 0.000000 226 H c 0.707003 0.199415 0.780532 0.000000 227 He c 0.714949 0.204862 0.788910 0.000000 228 H c 0.722895 0.210309 0.797287 0.000000 229 H c 0.148858 0.684871 0.897556 0.000000 230 He c 0.153474 0.693497 0.889355 0.000000 231 H c 0.158091 0.702123 0.881154 0.000000 232 H c 0.141454 0.976446 0.350058 0.000000 233 He c 0.137821 0.988472 0.352331 0.000000 234 H c 0.134189 0.000498 0.354604 0.000000 235 H c 0.254110 0.717475 0.422582 0.000000 236 He c 0.246635 0.708782 0.428200 0.000000 237 H c 0.239161 0.700090 0.433817 0.000000 238 H c 0.177999 0.217169 0.780086 0.000000 239 He c 0.170485 0.227485 0.780423 0.000000 240 H c 0.162971 0.237801 0.780760 0.000000 241 H c 0.838957 0.795264 0.784864 0.000000 242 He c 0.844709 0.800076 0.774532 0.000000 243 H c 0.850460 0.804888 0.764200 0.000000 244 H c 0.926889 0.258223 0.990685 0.000000 245 He c 0.932563 0.257423 0.979277 0.000000 246 H c 0.938237 0.256623 0.967869 0.000000 247 H c 0.451569 0.645872 0.568065 0.000000 248 He c 0.454130 0.658134 0.570532 0.000000 249 H c 0.456692 0.670395 0.572999 0.000000 250 H c 0.436797 0.588749 0.806304 0.000000 251 He c 0.444546 0.578720 0.804763 0.000000 252 H c 0.452295 0.568692 0.803221 0.000000 253 H c 0.750556 0.683121 0.879460 0.000000 254 He c 0.748941 0.680641 0.891878 0.000000 255 H c 0.747325 0.678160 0.904297 0.000000 256 H c 0.379510 0.809679 0.862193 0.000000 257 He c 0.383650 0.799312 0.868386 0.000000 258 H c 0.387791 0.788944 0.874579 0.000000 259 H c 0.996779 0.692142 0.923262 0.000000 260 He c 0.993848 0.704195 0.926282 0.000000 261 H c 0.990917 0.716248 0.929303 0.000000 262 H c 0.545446 0.498038 0.511455 0.000000 263 He c 0.554324 0.491375 0.505148 0.000000 264 H c 0.563201 0.484712 0.498840 0.000000 265 H c 0.558319 0.940822 0.425478 0.000000 266 He c 0.565835 0.935591 0.434375 0.000000 267 H c 0.573350 0.930360 0.443271 0.000000 268 H c 0.667538 0.965424 0.328928 0.000000 269 He c 0.679579 0.969419 0.327502 0.000000 270 H c 0.691620 0.973415 0.326075 0.000000 271 H c 0.264311 0.884222 0.913418 0.000000 272 He c 0.261801 0.890845 0.902796 0.000000 273 H c 0.259291 0.897468 0.892174 0.000000 274 H c 0.646740 0.436148 0.132643 0.000000 275 He c 0.643028 0.438701 0.120698 0.000000 276 H c 0.639315 0.441255 0.108753 0.000000 277 H c 0.524203 0.509294 0.634779 0.000000 278 He c 0.535356 0.503840 0.631807 0.000000 279 H c 0.546510 0.498385 0.628835 0.000000 280 H c 0.920775 0.796989 0.994414 0.000000 281 He c 0.930875 0.802085 0.000331 0.000000 282 H c 0.940974 0.807182 0.006248 0.000000 283 H c 0.565532 0.640710 0.080201 0.000000 284 He c 0.554398 0.643508 0.085786 0.000000 285 H c 0.543264 0.646305 0.091371 0.000000 286 H c 0.155696 0.765351 0.437170 0.000000 287 He c 0.162373 0.766991 0.447927 0.000000 288 H c 0.169049 0.768631 0.458684 0.000000 289 H c 0.813739 0.504828 0.994793 0.000000 290 He c 0.813385 0.516961 0.990837 0.000000 291 H c 0.813030 0.529094 0.986881 0.000000 292 H c 0.690822 0.602435 0.753226 0.000000 293 He c 0.689457 0.589780 0.752241 0.000000 294 H c 0.688091 0.577124 0.751256 0.000000 295 H c 0.442153 0.419462 0.969190 0.000000 296 He c 0.452410 0.412218 0.971498 0.000000 297 H c 0.462666 0.404974 0.973805 0.000000 -------------------------------------------------------------------------------- Peak dynamic memory used = 1.36 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0206 Monte Carlo operations excluding energy 0.0599 Global summation overhead 0.1509 -------------------------------------------------------------------------------- Total CPU time 0.2978 -------------------------------------------------------------------------------- Job Finished at 16:37.40 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example35.gin | tee ./example35.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:37.51 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Ag4 Number of irreducible atoms/shells = 4 Total number atoms/shells = 4 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.090000 0.000000 0.000000 0.000000 4.090000 0.000000 0.000000 0.000000 4.090000 Cell parameters (Angstroms/Degrees): a = 4.0900 alpha = 90.0000 b = 4.0900 beta = 90.0000 c = 4.0900 gamma = 90.0000 Initial cell volume = 68.417929 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ag c 0.000000 0.000000 0.000000 0.00000 1.000000 2 Ag c 0.000000 * 0.500000 * 0.500000 * 0.00000 1.000000 3 Ag c 0.500000 * 0.000000 * 0.500000 * 0.00000 1.000000 4 Ag c 0.500000 * 0.500000 * 0.000000 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ag Core 47 107.87 0.000000 1.590 0.000 2.370 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 5.542000 Angstroms Taper potentials to zero over 5.5420 Angstroms using Voter m = 20.0000 General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Ag c Ag c Morse 0.672 1.83 2.57 0.00 0.000 5.542 Ag c Ag c Many-body 0.00 0.00 0.00 0.00 0.000 5.542 Ag c Ag c EAM pot shift 10.4 3.91 0.00 0.00 0.000 5.542 -------------------------------------------------------------------------------- Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional Form A B C n -------------------------------------------------------------------------------- Ag c Voter-Chen 1.000 3.906 0.000 0 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Ag c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Numerical -------------------------------------------------------------------------------- Atom Filename -------------------------------------------------------------------------------- Ag c ag.dbout -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example36.gin | tee ./example36.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:38.02 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 32 2 1 Patterson group : P -3 m 1 Shift of the origin : 0 0 2/3 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.000000 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.113100 * 0.84820 1.000000 3 O s 0.413100 * 0.266100 * 0.113100 * -2.84820 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.848200 0.730 0.000 1.360 O Shell 8 0.00 -2.848200 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example37.gin | tee ./example37.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * distance - calculate distances * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:38.14 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = SiH4 Number of irreducible atoms/shells = 5 Total number atoms/shells = 5 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.0000 0.0000 0.0000 0.00000 1.000000 2 H c 1.0000 * 1.0000 * 1.0000 * 0.00000 1.000000 3 H c -1.0000 * -1.0000 * 1.0000 * 0.00000 1.000000 4 H c 1.0000 * -1.0000 * -1.0000 * 0.00000 1.000000 5 H c -1.0000 * 1.0000 * -1.0000 * 0.00000 1.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 Si core H core 4 1.7321 -------------------------------------------------------------------------------- 2 H core Si core 1 1.7321 -------------------------------------------------------------------------------- 3 H core Si core 1 1.7321 -------------------------------------------------------------------------------- 4 H core Si core 1 1.7321 -------------------------------------------------------------------------------- 5 H core Si core 1 1.7321 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 H Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Brenner 1990 and Dyson-Smith 1996 potential to be used !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example38.gin | tee ./example38.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:38.26 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Al12O18 Number of irreducible atoms/shells = 30 Total number atoms/shells = 30 Dimensionality = 2 : Surface Surface Cartesian vectors (Angstroms) : 4.900000 0.000000 0.000000 -2.450000 4.243524 0.000000 Surface cell parameters (Angstroms/Degrees): a = 4.9000 alpha = 120.0000 b = 4.9000 Initial surface area = 20.793270 Angs**2 Initial surface dipole = -0.000004 e.Angs Electric field applied = 2.500000 eV/Ang.e Electric field direction = 0.000000 a 0.000000 b 1.000000 z Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Al c 0.000000 * 0.000000 * 14.0879 * 3.00000 1.000000 2 O c 0.293691 * 0.986707 * 12.6689 * -2.00000 1.000000 3 O c 0.013294 * 0.306984 * 12.6689 * -2.00000 1.000000 4 O c 0.693012 * 0.706307 * 12.6689 * -2.00000 1.000000 5 O c 0.037101 * 0.668916 * 14.8712 * -2.00000 1.000000 6 O c 0.331084 * 0.368184 * 14.8712 * -2.00000 1.000000 7 O c 0.631815 * 0.962899 * 14.8712 * -2.00000 1.000000 8 Al c 0.999997 * 0.999999 * 11.4131 * 3.00000 1.000000 9 Al c 0.666667 * 0.333333 * 11.6897 * 3.00000 1.000000 10 Al c 0.333333 * 0.666667 * 13.5241 * 3.00000 1.000000 11 Al c 0.666667 * 0.333333 * 15.6219 * 3.00000 1.000000 12 Al c 0.333333 0.666667 16.2675 3.00000 1.000000 13 O c 0.339293 * 0.333113 * 10.6674 * -2.00000 1.000000 14 O c 0.666874 * 0.006180 * 10.6675 * -2.00000 1.000000 15 O c 0.993808 * 0.660688 * 10.6675 * -2.00000 1.000000 16 O c 0.962900 * 0.331084 * 17.0181 * -2.00000 1.000000 17 O c 0.668917 * 0.631815 * 17.0181 * -2.00000 1.000000 18 O c 0.368186 * 0.037101 * 17.0181 * -2.00000 1.000000 19 Al c 0.666667 * 0.333333 * 21.4798 * 3.00000 1.000000 20 Al c 0.333333 * 0.666667 * 10.4096 * 3.00000 1.000000 21 Al c 0.000001 * 0.999999 * 17.8015 * 3.00000 1.000000 22 Al c 0.666667 * 0.333333 * 18.3653 * 3.00000 1.000000 23 O c 0.660708 * 0.666886 * 21.2219 * -2.00000 1.000000 24 O c 0.333127 * 0.993820 * 21.2219 * -2.00000 1.000000 25 O c 0.006193 * 0.339312 * 21.2218 * -2.00000 1.000000 26 O c 0.706309 * 0.013292 * 19.2205 * -2.00000 1.000000 27 O c 0.986707 * 0.693016 * 19.2205 * -2.00000 1.000000 28 O c 0.306988 * 0.293692 * 19.2205 * -2.00000 1.000000 29 Al c 0.000004 * 0.000000 * 20.4763 * 3.00000 1.000000 30 Al c 0.333333 * 0.666667 * 20.1997 * 3.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Al Core 13 26.98 3.000000 1.350 0.000 2.050 O Core 8 16.00 -2.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Al c Buckingham 0.241E+04 0.265 0.00 0.00 0.000 10.000 O c O c Buckingham 25.4 0.694 32.3 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 177.37585811 eV Monopole - monopole (real) = -552.90191229 eV Monopole - monopole (recip)= -567.97575232 eV Monopole - monopole (total)= -1120.87766461 eV -------------------------------------------------------------------------------- Total lattice energy = -943.50180650 eV -------------------------------------------------------------------------------- Total lattice energy = -91033.5016 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 87 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Dumpfile to be written after every cycle Start of surface optimisation : 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 CPU: 2.062 Cycle: 71 Energy: -948.358890 Gnorm: 0.008247 CPU: 2.079 Cycle: 72 Energy: -948.359272 Gnorm: 0.006191 CPU: 2.096 Cycle: 73 Energy: -948.359617 Gnorm: 0.006696 CPU: 2.115 Cycle: 74 Energy: -948.359920 Gnorm: 0.006318 CPU: 2.134 Cycle: 75 Energy: -948.360116 Gnorm: 0.005784 CPU: 2.150 Cycle: 76 Energy: -948.360269 Gnorm: 0.004692 CPU: 2.165 Cycle: 77 Energy: -948.360443 Gnorm: 0.006591 CPU: 2.187 Cycle: 78 Energy: -948.360613 Gnorm: 0.007289 CPU: 2.214 Cycle: 79 Energy: -948.360802 Gnorm: 0.004810 CPU: 2.241 Cycle: 80 Energy: -948.360870 Gnorm: 0.003459 CPU: 2.266 Cycle: 81 Energy: -948.361017 Gnorm: 0.005939 CPU: 2.292 Cycle: 82 Energy: -948.361167 Gnorm: 0.005637 CPU: 2.317 Cycle: 83 Energy: -948.361379 Gnorm: 0.006759 CPU: 2.341 Cycle: 84 Energy: -948.361627 Gnorm: 0.006050 CPU: 2.363 Cycle: 85 Energy: -948.361877 Gnorm: 0.007956 CPU: 2.381 Cycle: 86 Energy: -948.362339 Gnorm: 0.008180 CPU: 2.407 Cycle: 87 Energy: -948.362895 Gnorm: 0.009692 CPU: 2.424 Cycle: 88 Energy: -948.363431 Gnorm: 0.011052 CPU: 2.442 Cycle: 89 Energy: -948.364377 Gnorm: 0.014923 CPU: 2.467 Cycle: 90 Energy: -948.364927 Gnorm: 0.007946 CPU: 2.475 Cycle: 91 Energy: -948.365153 Gnorm: 0.005257 CPU: 2.495 Cycle: 92 Energy: -948.365275 Gnorm: 0.003529 CPU: 2.517 Cycle: 93 Energy: -948.365376 Gnorm: 0.004771 CPU: 2.538 Cycle: 94 Energy: -948.365533 Gnorm: 0.003799 CPU: 2.560 Cycle: 95 Energy: -948.365666 Gnorm: 0.004560 CPU: 2.585 Cycle: 96 Energy: -948.365790 Gnorm: 0.004819 CPU: 2.611 Cycle: 97 Energy: -948.365937 Gnorm: 0.005907 CPU: 2.633 Cycle: 98 Energy: -948.366174 Gnorm: 0.007472 CPU: 2.656 Cycle: 99 Energy: -948.366545 Gnorm: 0.006975 CPU: 2.682 Cycle: 100 Energy: -948.366708 Gnorm: 0.004822 CPU: 2.707 Cycle: 101 Energy: -948.366809 Gnorm: 0.004176 CPU: 2.728 Cycle: 102 Energy: -948.366912 Gnorm: 0.004447 CPU: 2.751 Cycle: 103 Energy: -948.367047 Gnorm: 0.004577 CPU: 2.768 Cycle: 104 Energy: -948.367186 Gnorm: 0.004371 CPU: 2.787 Cycle: 105 Energy: -948.367379 Gnorm: 0.006086 CPU: 2.807 Cycle: 106 Energy: -948.367684 Gnorm: 0.006700 CPU: 2.826 Cycle: 107 Energy: -948.368085 Gnorm: 0.008170 CPU: 2.846 Cycle: 108 Energy: -948.368567 Gnorm: 0.008550 CPU: 2.866 Cycle: 109 Energy: -948.369359 Gnorm: 0.014308 CPU: 2.880 Cycle: 110 Energy: -948.369843 Gnorm: 0.008234 CPU: 2.897 Cycle: 111 Energy: -948.370213 Gnorm: 0.008085 CPU: 2.914 Cycle: 112 Energy: -948.370613 Gnorm: 0.006173 CPU: 2.930 Cycle: 113 Energy: -948.370916 Gnorm: 0.006581 CPU: 2.950 Cycle: 114 Energy: -948.371171 Gnorm: 0.006767 CPU: 2.966 Cycle: 115 Energy: -948.371355 Gnorm: 0.005381 CPU: 2.985 Cycle: 116 Energy: -948.371525 Gnorm: 0.005578 CPU: 3.004 Cycle: 117 Energy: -948.371731 Gnorm: 0.006698 CPU: 3.022 Cycle: 118 Energy: -948.371864 Gnorm: 0.005846 CPU: 3.039 Cycle: 119 Energy: -948.372191 Gnorm: 0.007648 CPU: 3.058 Cycle: 120 Energy: -948.372330 Gnorm: 0.003668 CPU: 3.076 Cycle: 121 Energy: -948.372432 Gnorm: 0.005323 CPU: 3.102 Cycle: 122 Energy: -948.372635 Gnorm: 0.006130 CPU: 3.125 Cycle: 123 Energy: -948.372841 Gnorm: 0.006345 CPU: 3.146 Cycle: 124 Energy: -948.373144 Gnorm: 0.007659 CPU: 3.165 Cycle: 125 Energy: -948.373866 Gnorm: 0.012779 CPU: 3.185 Cycle: 126 Energy: -948.375688 Gnorm: 0.014987 CPU: 3.210 Cycle: 127 Energy: -948.377419 Gnorm: 0.018094 CPU: 3.229 Cycle: 128 Energy: -948.381406 Gnorm: 0.029902 CPU: 3.251 Cycle: 129 Energy: -948.389272 Gnorm: 0.039514 CPU: 3.279 Cycle: 130 Energy: -948.392575 Gnorm: 0.016158 CPU: 3.298 Cycle: 131 Energy: -948.394109 Gnorm: 0.015192 CPU: 3.321 Cycle: 132 Energy: -948.395047 Gnorm: 0.013415 CPU: 3.346 Cycle: 133 Energy: -948.396660 Gnorm: 0.015129 CPU: 3.371 Cycle: 134 Energy: -948.398166 Gnorm: 0.012645 CPU: 3.397 Cycle: 135 Energy: -948.399687 Gnorm: 0.015729 CPU: 3.426 Cycle: 136 Energy: -948.401437 Gnorm: 0.018774 CPU: 3.450 Cycle: 137 Energy: -948.403374 Gnorm: 0.021380 CPU: 3.474 Cycle: 138 Energy: -948.406667 Gnorm: 0.024520 CPU: 3.492 Cycle: 139 Energy: -948.412128 Gnorm: 0.034162 CPU: 3.511 Cycle: 140 Energy: -948.415970 Gnorm: 0.024334 CPU: 3.533 Cycle: 141 Energy: -948.420696 Gnorm: 0.022134 CPU: 3.551 Cycle: 142 Energy: -948.423247 Gnorm: 0.019157 CPU: 3.574 Cycle: 143 Energy: -948.425957 Gnorm: 0.024054 CPU: 3.590 Cycle: 144 Energy: -948.428383 Gnorm: 0.017232 CPU: 3.605 Cycle: 145 Energy: -948.430217 Gnorm: 0.016469 CPU: 3.628 Cycle: 146 Energy: -948.433133 Gnorm: 0.022120 CPU: 3.647 Cycle: 147 Energy: -948.436689 Gnorm: 0.021827 CPU: 3.668 Cycle: 148 Energy: -948.438914 Gnorm: 0.021493 CPU: 3.692 Cycle: 149 Energy: -948.443884 Gnorm: 0.038468 CPU: 3.709 Cycle: 150 Energy: -948.447859 Gnorm: 0.020500 CPU: 3.731 Cycle: 151 Energy: -948.449603 Gnorm: 0.018381 CPU: 3.751 Cycle: 152 Energy: -948.452500 Gnorm: 0.022897 CPU: 3.766 Cycle: 153 Energy: -948.455830 Gnorm: 0.017722 CPU: 3.778 Cycle: 154 Energy: -948.457672 Gnorm: 0.016921 CPU: 3.794 Cycle: 155 Energy: -948.461526 Gnorm: 0.027337 CPU: 3.814 Cycle: 156 Energy: -948.466404 Gnorm: 0.020290 CPU: 3.833 Cycle: 157 Energy: -948.469295 Gnorm: 0.024591 CPU: 3.850 Cycle: 158 Energy: -948.472813 Gnorm: 0.022931 CPU: 3.867 Cycle: 159 Energy: -948.477089 Gnorm: 0.033925 CPU: 3.883 Cycle: 160 Energy: -948.479676 Gnorm: 0.016087 CPU: 3.906 Cycle: 161 Energy: -948.481183 Gnorm: 0.016026 CPU: 3.922 Cycle: 162 Energy: -948.482556 Gnorm: 0.013093 CPU: 3.941 Cycle: 163 Energy: -948.484355 Gnorm: 0.022497 CPU: 3.963 Cycle: 164 Energy: -948.489934 Gnorm: 0.015642 CPU: 3.979 Cycle: 165 Energy: -948.491408 Gnorm: 0.014694 CPU: 3.995 Cycle: 166 Energy: -948.492761 Gnorm: 0.016497 CPU: 4.016 Cycle: 167 Energy: -948.495625 Gnorm: 0.023917 CPU: 4.036 Cycle: 168 Energy: -948.498864 Gnorm: 0.026223 CPU: 4.055 Cycle: 169 Energy: -948.503207 Gnorm: 0.026126 CPU: 4.073 Cycle: 170 Energy: -948.504892 Gnorm: 0.015432 CPU: 4.089 Cycle: 171 Energy: -948.506322 Gnorm: 0.015076 CPU: 4.111 Cycle: 172 Energy: -948.507788 Gnorm: 0.011832 CPU: 4.129 Cycle: 173 Energy: -948.508466 Gnorm: 0.010283 CPU: 4.148 Cycle: 174 Energy: -948.509485 Gnorm: 0.013800 CPU: 4.167 Cycle: 175 Energy: -948.512210 Gnorm: 0.021755 CPU: 4.185 Cycle: 176 Energy: -948.516768 Gnorm: 0.021654 CPU: 4.203 Cycle: 177 Energy: -948.519644 Gnorm: 0.021992 CPU: 4.220 Cycle: 178 Energy: -948.523196 Gnorm: 0.031763 CPU: 4.236 Cycle: 179 Energy: -948.527721 Gnorm: 0.028088 CPU: 4.255 Cycle: 180 Energy: -948.529702 Gnorm: 0.014108 CPU: 4.274 Cycle: 181 Energy: -948.530687 Gnorm: 0.009963 CPU: 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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 **** Too many failed attempts to optimise **** Final energy = -948.70246833 eV Final Gnorm = 0.00147555 Components of energy : -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total lattice energy = -948.70246833 eV -------------------------------------------------------------------------------- Total lattice energy = -91535.2859 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Al c 0.998924 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 12 Al c 0.333333 0.666667 16.267455 0.000000 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 -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a b z Radius Label (eV) (eV) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 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 12 Al c 0.000000 0.000000 0.000000 0.000000 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 -------------------------------------------------------------------------------- Maximum abs 0.028064 0.038695 0.026199 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 11.5600 seconds Peak dynamic memory used = 0.55 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.4574 Calculation of real space energy and derivatives 0.3416 Global summation overhead 0.2270 -------------------------------------------------------------------------------- Total CPU time 11.5603 -------------------------------------------------------------------------------- Dump file written as example38.grs Job Finished at 16:38.37 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example39.gin | tee ./example39.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * conjugate - use conjugate gradients minimiser * * prt_eam - print atomic densities and energies in EAM * ******************************************************************************** Job Started at 16:38.52 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Au Number of irreducible atoms/shells = 1 Total number atoms/shells = 1 Dimensionality = 3 : Bulk Symmetry : Crystal family : Cubic Crystal class (Groth - 1921) : Cubic Hexakisoctahedral Space group (centrosymmetric) : F M 3 M Patterson group : F m -3 m Cartesian lattice vectors (Angstroms) : 0.000000 2.035000 2.035000 2.035000 0.000000 2.035000 2.035000 2.035000 0.000000 Primitive cell parameters : Full cell parameters : a = 2.8779 alpha = 60.0000 a = 4.0700 alpha = 90.0000 b = 2.8779 beta = 60.0000 b = 4.0700 beta = 90.0000 c = 2.8779 gamma = 60.0000 c = 4.0700 gamma = 90.0000 Initial volumes (Angstroms**3): Primitive cell = 16.854786 Full cell = 67.419143 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Au c 0.000000 0.000000 0.000000 0.00000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 Strain 1 Strain 3 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Au Core 79 196.97 0.000000 1.500 0.000 1.850 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Au c Au c Many-body 0.00 0.00 0.00 0.00 0.000 3.900 Au c Au c SRGlue 2.878207 0.000 3.700 -0.12115 -0.83333 0.76192 0.00000 -0.08000 -0.91289 2.15842 -1.09601 -0.83333 0.76192 0.00000 -0.08000 -------------------------------------------------------------------------------- Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional Form A B C n -------------------------------------------------------------------------------- Au c Glue 2.878 3.500 3.900 -1.333333 0.750000 -0.680000 1.000000 -1.527241 0.750000 -0.680000 1.000000 6.132972 5.578189 0.000000 0.000000 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Au c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Glue -------------------------------------------------------------------------------- Atom rho1 rho2 -------------------------------------------------------------------------------- Au c 9.358158 12.000000 -0.00030905 -0.00755883 -0.03902328 0.34200000 2.79338862 0.00030444 -0.00434170 -0.08618227 0.00000000 3.30000000 -0.00432598 -0.08618227 0.00000000 3.30000000 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example3.gin | tee ./example3.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * potential - calculate electrostatic site potentials * * efg - calculate electrostatic electric field gradient * * eem - electronegativity equalisation method (new parameters) * * bond - calculate bond lengths * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:39.03 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 2 Total number atoms/shells = 9 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914850 0.000000 0.000000 -2.457425 4.256385 0.000000 0.000000 0.000000 5.406290 Cell parameters (Angstroms/Degrees): a = 4.9148 alpha = 90.0000 b = 4.9148 beta = 90.0000 c = 5.4063 gamma = 120.0000 Initial cell volume = 113.096849 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 0.000000 0.333333 0.00000 1.000000 2 O c 0.413100 0.266100 0.213100 0.00000 1.000000 -------------------------------------------------------------------------------- Bond calculation : -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance (Angs) (Angs) -------------------------------------------------------------------------------- No bonds found for any atoms in the system -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 O Core 8 16.00 0.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity ******************************************************************************** * Output for configuration 1 * ******************************************************************************** forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002AF3824D3670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002AF3824BFB15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002AF18D6CC670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002AF18D6B8B15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002AD4699BE670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002AD4699AAB15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002B7495EB5670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002B7495EA1B15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002B6180267670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002B6180253B15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002B23D2990670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002B23D297CB15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002AE2F02D0670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002AE2F02BCB15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002B20548F8670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002B20548E4B15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002ADB84B75670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002ADB84B61B15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002AF73E187670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002AF73E173B15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002BA8F49DF670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002BA8F49CBB15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002B9C22B55670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002B9C22B41B15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002B1B9D543670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002B1B9D52FB15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gulp 00000000011427D1 tbk_trace_stack_i Unknown Unknown gulp 000000000114090B tbk_string_stack_ Unknown Unknown gulp 00000000010E1DF4 Unknown Unknown Unknown gulp 00000000010E1C06 tbk_stack_trace Unknown Unknown gulp 0000000001084627 for__issue_diagno Unknown Unknown gulp 000000000108B750 for__signal_handl Unknown Unknown libc-2.17.so 00002B1245674670 Unknown Unknown Unknown gulp 00000000006E0E07 Unknown Unknown Unknown gulp 00000000006D14F2 Unknown Unknown Unknown gulp 00000000009C4EBF Unknown Unknown Unknown gulp 0000000000F9251D Unknown Unknown Unknown gulp 0000000000F922AA Unknown Unknown Unknown gulp 000000000040B29E Unknown Unknown Unknown libc-2.17.so 00002B1245660B15 __libc_start_main Unknown Unknown gulp 000000000040B1A9 Unknown Unknown Unknown ------------------------------------------------------- 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 -------------------------------------------------------------------------- ******************************************* mpirun -np 16 gulp < ./example40.gin | tee ./example40.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conp - constant pressure calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:39.12 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OH2 Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 0 : Cluster Charge on cluster = 0.800000 Initial cluster dipoles : x = 0.200000 e.Angs y = 0.320000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.0000 0.0000 0.0000 0.00000 1.000000 2 H c 1.0000 * 0.0000 * 0.0000 * 0.40000 1.000000 3 H c -0.5000 * 0.8000 * 0.0000 * 0.40000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 0.000000 0.730 0.000 1.360 H Core 1 1.01 0.400000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity General Three-body potentials : 3 Coulomb potential: -------------------------------------------------------------------------------- Atom Types Coulomb subtract Cutoffs 1 2 3 (frac) 1-2 1-3 2-3 -------------------------------------------------------------------------------- O c H c H c 0.50000 0.000 0.000 0.000 1.200 1.200 2.400 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Three-body potentials = -0.67763569 eV Monopole - monopole (real) = 1.35527138 eV -------------------------------------------------------------------------------- Total lattice energy = 0.67763569 eV -------------------------------------------------------------------------------- Total lattice energy = 65.3815 kJ/mol -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 O c 0.000000 0.000000 0.000000 0.000000 2 H c -0.351714 0.187581 0.000000 0.000000 3 H c 0.351714 -0.187581 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.351714 0.187581 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of gradients = 0.2251 seconds Peak dynamic memory used = 0.47 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Global summation overhead 0.1799 -------------------------------------------------------------------------------- Total CPU time 0.2253 -------------------------------------------------------------------------------- Dump file written as example40.grs Job Finished at 16:39.12 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example41.gin | tee ./example41.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conp - constant pressure calculation * * cosmic - use COSMIC solvation energy (integral charges) * * molecule - molecule option activated, Coulomb subtract within molecule * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:39.26 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = CON2H4 Number of irreducible atoms/shells = 8 Total number atoms/shells = 8 Dimensionality = 0 : Cluster Charge on cluster = -0.000000 Solvated with COSMIC model : Dielectric constant = 78.400000 Solvent radius = 1.500000 Angstroms Delta solvent radius = 0.100000 Angstroms Cutoff : point to segment = 8.000000 Angstroms Smooth : point to segment = 1.000000 Angstroms Smooth : point inclusion = 0.500000 Angstroms Coulomb: Wolf sum eta = 0.050000 Angstroms-1 Coulomb: Wolf sum cutoff = 20.000000 Angstroms No. of points per sphere = 110 No. of segments per sphere = 110 For generation of SAS use = cores only Shape of atomic mesh = Octahedron Initial cluster dipoles : x = 0.000004 e.Angs y = -0.000004 e.Angs z = 0.906007 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 2.7754 0.0000 2.8879 0.38000 1.000000 2 O c 2.7754 * 0.0000 * 1.6579 * -0.38000 1.000000 3 N c 3.5755 * -0.8001 * 3.5678 * -0.83000 1.000000 4 N c 1.9754 * 0.8001 * 3.5678 * -0.83000 1.000000 5 H c 4.2100 * -1.4346 * 3.0704 * 0.41500 1.000000 6 H c 1.3408 * 1.4346 * 3.0704 * 0.41500 1.000000 7 H c 3.5628 * -0.7874 * 4.5936 * 0.41500 1.000000 8 H c 1.9880 * 0.7874 * 4.5936 * 0.41500 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C c 1 O c 2 N c 3 N c 4 H c 5 : H c 6 H c 7 H c 8 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.380000 0.870 0.000 1.530 O Core 8 16.00 -0.380000 0.730 0.000 1.360 N Core 7 14.01 -0.830000 0.750 0.000 1.480 H Core 1 1.01 0.415000 0.330 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.23 0.00 0.000 1 Bond C c N c Morse 4.21 2.00 1.32 0.00 0.000 1 Bond H c N c Morse 3.82 2.28 1.03 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 18.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 18.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 18.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 18.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 18.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 18.000 -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 Bonded N c H c C c 3.252 0.0000 0.0000 120.000 Bonded N c H c H c 2.862 0.0000 0.0000 120.000 Bonded C c N c N c 8.846 0.0000 0.0000 118.000 Bonded -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- Intramolecular Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 Bonded N c C c N c H c 0.2170E-02 - 2 0.00 Bonded -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Total charge on Solvent Accessible Surface = 0.008847 Dipole in X on Solvent Accessible Surface = -0.000003 Dipole in Y on Solvent Accessible Surface = 0.000003 Dipole in Z on Solvent Accessible Surface = -0.826278 Charges on Solvent Accessible Surface : ------------------------------------------------------------------------------- Segment x (Angs) y (Angs) z (Angs) Charge Weight ------------------------------------------------------------------------------- 1 4.84723 2.07183 2.88792 0.00447464 0.55969280 2 0.70359 -2.07182 2.88792 0.00447464 0.55969279 3 4.62851 1.85309 4.19826 0.00000003 0.00000574 4 0.92232 -1.85310 4.19826 0.00000003 0.00000574 5 5.09632 1.74068 3.29820 0.00020094 0.03275121 6 4.51609 2.32091 3.29821 0.00020094 0.03275127 7 0.45451 -1.74068 3.29821 0.00020094 0.03275129 8 1.03473 -2.32090 3.29820 0.00020094 0.03275119 9 5.09631 1.74069 2.47764 0.00209428 0.27346864 10 4.51609 2.32091 2.47764 0.00209428 0.27346874 11 1.03473 -2.32090 2.47764 0.00209428 0.27346858 12 0.45450 -1.74067 2.47764 0.00209428 0.27346874 13 4.72702 1.95162 1.65792 0.00025078 0.03543010 14 0.82379 -1.95161 1.65792 0.00025078 0.03543012 15 2.77539 0.00002 -1.10208 0.00090731 1.00000000 16 5.39377 0.87280 1.65792 0.00009333 0.01300522 17 3.64819 2.61837 1.65793 0.00009333 0.01300518 18 4.52098 1.74559 0.42361 0.00552583 1.00000000 19 3.64818 0.87281 -0.81070 0.00308109 1.00000000 20 1.90262 -2.61836 1.65792 0.00009333 0.01300523 21 4.52098 -1.74556 0.42360 0.00062760 0.19918854 22 3.64818 -0.87277 -0.81070 0.00316620 1.00000000 23 0.15704 -0.87278 1.65793 0.00009333 0.01300519 24 1.02982 1.74559 0.42363 0.00062760 0.19918741 25 1.90261 0.87281 -0.81069 0.00316620 1.00000000 26 1.02982 -1.74556 0.42361 0.00552583 1.00000000 27 1.90261 -0.87277 -0.81070 0.00308109 1.00000000 28 5.02893 0.00002 0.06443 0.00562069 1.00000000 29 2.77540 2.25355 0.06444 0.00562070 1.00000000 30 2.77540 -2.25352 0.06443 0.00562070 1.00000000 31 0.52187 0.00002 0.06444 0.00562070 1.00000000 32 4.96165 1.63970 1.27144 0.00290698 0.45384646 33 4.47406 1.01921 -0.26390 0.00395736 1.00000000 34 3.32196 0.00002 -1.04742 0.00220467 1.00000000 35 5.49326 0.00001 1.17746 0.00043101 0.07977495 36 4.47406 -1.01918 -0.26391 0.00455632 1.00000000 37 4.41509 2.18626 1.27145 0.00290698 0.45384637 38 3.79460 1.69868 -0.26389 0.00395736 1.00000000 39 2.77539 0.54658 -1.04742 0.00220467 1.00000000 40 2.77540 2.71787 1.17748 0.00043101 0.07977450 41 1.75620 1.69868 -0.26388 0.00455632 1.00000000 42 3.79460 -1.69865 -0.26391 0.00455632 1.00000000 43 2.77539 -0.54654 -1.04742 0.00220467 1.00000000 44 2.77540 -2.71785 1.17746 0.00043101 0.07977507 45 1.75620 -1.69865 -0.26390 0.00395736 1.00000000 46 1.13572 -2.18624 1.27144 0.00290698 0.45384651 47 1.07674 1.01921 -0.26388 0.00455632 1.00000000 48 2.22883 0.00002 -1.04742 0.00220467 1.00000000 49 0.05754 0.00001 1.17748 0.00043101 0.07977471 50 1.07674 -1.01918 -0.26389 0.00395736 1.00000000 51 0.58916 -1.63967 1.27145 0.00290698 0.45384642 52 5.15353 1.01921 0.69701 0.00698043 0.99346984 53 4.13433 0.00002 -0.74435 0.00351850 1.00000000 54 5.15353 -1.01918 0.69700 0.00005923 0.01696636 55 3.79460 2.37814 0.69702 0.00698043 0.99346982 56 2.77540 1.35895 -0.74434 0.00351850 1.00000000 57 1.75620 2.37814 0.69703 0.00005923 0.01696607 58 3.79460 -2.37811 0.69700 0.00005923 0.01696640 59 2.77540 -1.35891 -0.74435 0.00351850 1.00000000 60 1.75620 -2.37811 0.69701 0.00698043 0.99346985 61 0.39727 1.01921 0.69703 0.00005923 0.01696614 62 1.41647 0.00002 -0.74434 0.00351850 1.00000000 63 0.39727 -1.01919 0.69702 0.00698043 0.99346982 64 5.61194 1.23641 3.56777 0.00157228 0.42259458 65 1.53901 -2.83653 3.56777 0.00157228 0.42259464 66 5.39695 1.02140 4.85574 -0.00000800 0.06272398 67 6.30769 0.11067 3.56776 0.00007731 0.20829786 68 1.75401 -2.62154 4.85574 -0.00000800 0.06272427 69 2.66474 -3.53227 3.56776 0.00007731 0.20829829 70 1.29418 -2.51104 3.97105 0.00082158 0.21780601 71 5.28645 1.48124 3.97105 0.00082158 0.21780593 72 5.85678 0.91091 3.16448 0.00251117 0.57757372 73 1.86450 -3.08136 3.16448 0.00251117 0.57757396 74 5.85678 0.91091 3.97105 0.00266287 0.97544373 75 6.41151 -0.80006 4.06910 -0.00000051 0.00017196 76 1.86450 -3.08136 3.97105 0.00266287 0.97544387 77 3.57548 -3.63609 4.06910 -0.00000051 0.00017197 78 1.09396 -1.86358 4.57046 0.00000040 0.00016143 79 4.63899 1.68146 4.57046 0.00000040 0.00016143 80 6.05700 0.26345 2.56507 0.00006964 0.02195830 81 2.51196 -3.28158 2.56507 0.00006964 0.02195843 82 6.05701 0.26344 4.57045 -0.00042075 0.38326809 83 2.51197 -3.28159 4.57045 -0.00042075 0.38326873 84 -0.06112 -1.23640 3.56778 0.00157228 0.42259499 85 4.01182 2.83653 3.56778 0.00157228 0.42259506 86 0.15388 -1.02141 4.85576 -0.00000800 0.06272403 87 -0.75686 -0.11067 3.56779 0.00007731 0.20829853 88 3.79683 2.62153 4.85576 -0.00000800 0.06272420 89 2.88609 3.53227 3.56779 0.00007731 0.20829786 90 4.25665 2.51104 3.97106 0.00082158 0.21780614 91 0.26438 -1.48124 3.97106 0.00082158 0.21780607 92 -0.30595 -0.91091 3.16450 0.00251117 0.57757454 93 3.68632 3.08137 3.16450 0.00251117 0.57757431 94 -0.30595 -0.91091 3.97106 0.00266287 0.97544379 95 -0.86068 0.80006 4.06914 -0.00000051 0.00017197 96 3.68633 3.08136 3.97106 0.00266287 0.97544388 97 1.97535 3.63609 4.06914 -0.00000051 0.00017196 98 4.45688 1.86357 4.57046 0.00000040 0.00016143 99 0.91184 -1.68146 4.57046 0.00000040 0.00016143 100 -0.50618 -0.26344 2.56510 0.00006964 0.02195845 101 3.03886 3.28159 2.56510 0.00006964 0.02195827 102 -0.50617 -0.26345 4.57047 -0.00042075 0.38326797 103 3.03886 3.28159 4.57047 -0.00042075 0.38326827 104 5.96363 -3.18821 3.07034 -0.00077790 1.00000000 105 5.77850 -3.00308 4.17944 -0.00244225 0.65283129 106 3.42576 -3.78732 3.07035 -0.00017258 0.15593996 107 4.99425 -3.78732 3.07035 -0.00276083 0.99623328 108 6.56274 -0.65034 3.07035 -0.00017259 0.15594025 109 6.56274 -2.21883 3.07035 -0.00276083 0.99623329 110 4.99424 -2.21883 0.85217 0.00001693 0.98941705 111 5.77849 -3.00308 1.96126 -0.00210258 1.00000000 112 4.21001 -3.45951 4.50218 -0.00000001 0.00000153 113 6.23492 -1.43460 4.50218 -0.00000001 0.00000153 114 4.21000 -3.45950 1.63852 -0.00137870 0.99677861 115 6.23491 -1.43458 1.63852 -0.00137870 0.99677863 116 5.12581 -2.96093 4.79720 -0.00000774 0.00155999 117 5.68335 -3.39904 3.41761 -0.00244299 0.99761284 118 4.21001 -3.87673 3.50206 -0.00140517 0.53103111 119 5.73635 -2.35040 4.79720 -0.00000774 0.00155999 120 6.17446 -2.90793 3.41761 -0.00244299 0.99761285 121 6.65214 -1.43459 3.50206 -0.00140517 0.53103142 122 4.21000 -3.87672 2.63864 -0.00210864 0.93149299 123 5.68334 -3.39904 2.72308 -0.00174084 1.00000000 124 3.29420 -2.96092 1.34351 0.00041353 0.16830097 125 5.12580 -2.96092 1.34350 -0.00181451 1.00000000 126 6.65214 -1.43459 2.63864 -0.00210864 0.93149313 127 6.17446 -2.90793 2.72308 -0.00174084 1.00000000 128 5.73633 -0.51878 1.34351 0.00041353 0.16830124 129 5.73633 -2.35038 1.34350 -0.00181451 1.00000000 130 5.12581 -3.57146 3.93377 -0.00255134 0.72737364 131 6.34688 -2.35039 3.93377 -0.00255134 0.72737378 132 3.29420 -3.57145 2.20693 0.00008364 0.37424362 133 5.12580 -3.57145 2.20692 -0.00226504 1.00000000 134 4.21000 -2.65565 0.91179 0.00066379 0.70316969 135 6.34687 -0.51879 2.20693 0.00008364 0.37424401 136 6.34687 -2.35039 2.20692 -0.00226504 1.00000000 137 5.43106 -1.43458 0.91179 0.00066379 0.70316986 138 -0.41281 3.18822 3.07040 -0.00077790 1.00000000 139 -0.22767 3.00308 4.17948 -0.00244225 0.65283091 140 2.12506 3.78733 3.07039 -0.00017259 0.15594026 141 0.55657 3.78733 3.07039 -0.00276083 0.99623328 142 -1.01192 0.65035 3.07039 -0.00017258 0.15593981 143 -1.01192 2.21884 3.07039 -0.00276083 0.99623326 144 0.55656 2.21885 0.85221 0.00001693 0.98941737 145 -0.22768 3.00309 1.96130 -0.00210258 1.00000000 146 1.34082 3.45950 4.50222 -0.00000001 0.00000153 147 -0.68409 1.43459 4.50222 -0.00000001 0.00000153 148 1.34081 3.45951 1.63856 -0.00137870 0.99677864 149 -0.68410 1.43460 1.63856 -0.00137870 0.99677861 150 0.42502 2.96092 4.79724 -0.00000774 0.00155997 151 -0.13252 3.39905 3.41767 -0.00244299 0.99761283 152 1.34082 3.87673 3.50210 -0.00140517 0.53103127 153 -0.18551 2.35039 4.79724 -0.00000774 0.00155997 154 -0.62363 2.90793 3.41767 -0.00244299 0.99761283 155 -1.10132 1.43459 3.50210 -0.00140517 0.53103079 156 1.34082 3.87673 2.63868 -0.00210864 0.93149313 157 -0.13252 3.39905 2.72313 -0.00174084 1.00000000 158 2.25661 2.96094 1.34353 0.00041353 0.16830218 159 0.42501 2.96094 1.34354 -0.00181451 1.00000000 160 -1.10132 1.43460 2.63868 -0.00210864 0.93149292 161 -0.62364 2.90794 2.72313 -0.00174084 1.00000000 162 -0.18552 0.51880 1.34353 0.00041353 0.16830173 163 -0.18552 2.35040 1.34354 -0.00181451 1.00000000 164 0.42502 3.57146 3.93382 -0.00255134 0.72737351 165 -0.79605 2.35039 3.93382 -0.00255134 0.72737330 166 2.25661 3.57147 2.20696 0.00008364 0.37424418 167 0.42501 3.57147 2.20697 -0.00226504 1.00000000 168 1.34081 2.65567 0.91182 0.00066379 0.70317175 169 -0.79605 0.51880 2.20696 0.00008364 0.37424359 170 -0.79605 2.35040 2.20697 -0.00226504 1.00000000 171 0.11974 1.43461 0.91182 0.00066379 0.70317146 172 3.56283 -0.78741 7.07361 -0.00068145 1.00000000 173 1.99433 -2.35590 5.70270 -0.00066764 0.29802074 174 2.77858 -1.57165 6.81179 -0.00308295 1.00000000 175 5.13131 -2.35590 5.70269 -0.00111248 0.25088671 176 4.34707 -1.57165 6.81179 -0.00271596 1.00000000 177 5.13131 0.78108 5.70270 -0.00066765 0.29802118 178 4.34707 -0.00317 6.81179 -0.00308295 1.00000000 179 3.56282 -2.81232 6.02543 -0.00245597 0.65772802 180 5.58773 -0.78741 6.02543 -0.00245598 0.65772831 181 2.64702 -2.31374 6.32046 -0.00285613 0.93118618 182 3.56283 -1.27852 7.02450 -0.00185566 1.00000000 183 4.47862 -2.31374 6.32045 -0.00371483 0.91847846 184 2.03649 -1.70321 6.32047 -0.00383172 0.93898708 185 3.07171 -0.78741 7.02450 -0.00344373 1.00000000 186 5.08916 -1.70321 6.32045 -0.00371483 0.91847850 187 4.05394 -0.78741 7.02450 -0.00185566 1.00000000 188 5.08916 0.12839 6.32046 -0.00285613 0.93118634 189 3.56283 -0.29630 7.02450 -0.00344373 1.00000000 190 4.47862 0.73893 6.32047 -0.00383172 0.93898724 191 2.64702 -2.92427 5.45703 -0.00016953 0.06658322 192 3.56283 -2.00848 6.75217 -0.00292970 1.00000000 193 4.47862 -2.92427 5.45703 -0.00019295 0.04155153 194 1.42595 -1.70321 5.45704 -0.00002628 0.01171348 195 2.34176 -0.78741 6.75218 -0.00107725 0.24964572 196 5.69969 -1.70320 5.45703 -0.00019295 0.04155159 197 4.78389 -0.78741 6.75217 -0.00292970 1.00000000 198 5.69969 0.12840 5.45703 -0.00016953 0.06658344 199 3.56283 0.43366 6.75218 -0.00107725 0.24964598 200 4.47862 1.34946 5.45704 -0.00002628 0.01171356 201 1.98803 0.78739 7.07363 -0.00068145 1.00000000 202 3.55651 2.35588 5.70271 -0.00066764 0.29802084 203 2.77227 1.57163 6.81180 -0.00308295 1.00000000 204 0.41953 2.35588 5.70273 -0.00111249 0.25088730 205 1.20378 1.57163 6.81181 -0.00271596 1.00000000 206 0.41953 -0.78110 5.70272 -0.00066764 0.29802110 207 1.20378 0.00314 6.81180 -0.00308295 1.00000000 208 1.98802 2.81230 6.02546 -0.00245598 0.65772846 209 -0.03689 0.78739 6.02546 -0.00245598 0.65772864 210 2.90383 2.31372 6.32048 -0.00285613 0.93118627 211 1.98803 1.27850 7.02451 -0.00185566 1.00000000 212 1.07223 2.31372 6.32049 -0.00371483 0.91847871 213 3.51436 1.70319 6.32047 -0.00383172 0.93898707 214 2.47914 0.78739 7.02451 -0.00344373 1.00000000 215 0.46169 1.70319 6.32049 -0.00371483 0.91847873 216 1.49692 0.78739 7.02451 -0.00185566 1.00000000 217 0.46169 -0.12841 6.32048 -0.00285613 0.93118637 218 1.98803 0.29627 7.02451 -0.00344373 1.00000000 219 1.07223 -0.73895 6.32047 -0.00383172 0.93898716 220 2.90382 2.92426 5.45706 -0.00016953 0.06658338 221 1.98803 2.00845 6.75219 -0.00292970 1.00000000 222 1.07222 2.92426 5.45706 -0.00019295 0.04155177 223 4.12489 1.70319 5.45705 -0.00002628 0.01171345 224 3.20910 0.78739 6.75218 -0.00107725 0.24964499 225 -0.14885 1.70319 5.45706 -0.00019295 0.04155183 226 0.76696 0.78739 6.75219 -0.00292970 1.00000000 227 -0.14885 -0.12841 5.45706 -0.00016953 0.06658351 228 1.98803 -0.43368 6.75218 -0.00107725 0.24964525 229 1.07222 -1.34948 5.45705 -0.00002628 0.01171351 ------------------------------------------------------------------------------- Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -29.96400000 eV Three-body potentials = 0.00000000 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 0.00000000 eV Solvation energy = -1.74672255 eV -------------------------------------------------------------------------------- Total lattice energy = -31.71072255 eV -------------------------------------------------------------------------------- Total lattice energy = -3059.6000 kJ/mol -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 C c 0.000000 0.000000 0.000000 0.000000 2 O c 0.000002 -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 -------------------------------------------------------------------------------- Maximum abs 0.471312 0.471312 2.292797 0.000000 -------------------------------------------------------------------------------- Time to end of gradients = 0.2898 seconds Peak dynamic memory used = 2.37 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total CPU time 0.2900 -------------------------------------------------------------------------------- Dump file written as example41.res Job Finished at 16:39.26 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example42.gin | tee ./example42.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * cosmic - use COSMIC solvation energy (integral charges) * * molecule - molecule option activated, Coulomb subtract within molecule * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:39.37 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = H16N8C4O4 Number of irreducible atoms/shells = 32 Total number atoms/shells = 32 Dimensionality = 2 : Surface Solvated with COSMIC model : Dielectric constant = 78.400000 Solvent radius = 1.000000 Angstroms Delta solvent radius = 0.100000 Angstroms Cutoff : point to segment = 10.000000 Angstroms Smooth : point to segment = 1.000000 Angstroms Smooth : point inclusion = 0.100000 Angstroms Coulomb: Wolf sum eta = 0.050000 Angstroms-1 Coulomb: Wolf sum cutoff = 20.000000 Angstroms No. of points per sphere = 110 No. of segments per sphere = 110 For generation of SAS use = cores only Shape of atomic mesh = Octahedron Surface Cartesian vectors (Angstroms) : 5.551816 0.000000 0.000000 0.000000 5.551816 0.000000 Surface cell parameters (Angstroms/Degrees): a = 5.5518 alpha = 90.0000 b = 5.5518 Initial surface area = 30.822661 Angs**2 Initial surface dipole = -0.023336 e.Angs Temperature of configuration = 0.000 K Mixed fractional/Cartesian coordinates of surface : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- Region 1 : -------------------------------------------------------------------------------- 1 H c 0.358756 * 0.141245 * -0.0945 * 0.41500 1.000000 2 H c 0.641245 * 0.858756 * -0.0945 * 0.41500 1.000000 3 N c 0.356344 * 0.143657 * -1.1173 * -0.83000 1.000000 4 N c 0.643657 * 0.856344 * -1.1173 * -0.83000 1.000000 5 H c 0.237947 * 0.262053 * -1.5872 * 0.41500 1.000000 6 H c 0.762053 * 0.737947 * -1.5872 * 0.41500 1.000000 7 C c 0.500000 * 0.000000 * -1.7958 * 0.38000 1.000000 8 O c 0.000000 * 0.500000 * -1.9183 * -0.38000 1.000000 9 O c 0.500000 * 0.000000 * -3.0267 * -0.38000 1.000000 10 C c 0.000000 * 0.500000 * -3.1505 * 0.38000 1.000000 11 H c 0.738673 * 0.238673 * -3.3782 * 0.41500 1.000000 12 H c 0.261327 * 0.761327 * -3.3782 * 0.41500 1.000000 13 N c 0.857157 * 0.357157 * -3.8332 * -0.83000 1.000000 14 N c 0.142843 * 0.642843 * -3.8332 * -0.83000 1.000000 15 H c 0.862108 * 0.362108 * -4.8686 * 0.41500 1.000000 16 H c 0.137892 * 0.637892 * -4.8686 * 0.41500 1.000000 -------------------------------------------------------------------------------- Region 2 : Rigid translation fixed in xyz -------------------------------------------------------------------------------- 17 H c 0.362160 0.137840 -4.7886 0.41500 1.000000 18 H c 0.637840 0.862160 -4.7886 0.41500 1.000000 19 N c 0.357088 0.142911 -5.8243 -0.83000 1.000000 20 N c 0.642911 0.857088 -5.8243 -0.83000 1.000000 21 H c 0.238365 0.261635 -6.2765 0.41500 1.000000 22 H c 0.761635 0.738365 -6.2765 0.41500 1.000000 23 C c 0.500000 0.000000 -6.5051 0.38000 1.000000 24 O c 0.000000 0.500000 -6.6313 -0.38000 1.000000 25 O c 0.500000 0.000000 -7.7362 -0.38000 1.000000 26 C c 0.000000 0.500000 -7.8623 0.38000 1.000000 27 H c 0.738365 0.238365 -8.0910 0.41500 1.000000 28 H c 0.261635 0.761635 -8.0910 0.41500 1.000000 29 N c 0.857088 0.357088 -8.5432 -0.83000 1.000000 30 N c 0.142911 0.642911 -8.5432 -0.83000 1.000000 31 H c 0.862160 0.362160 -9.5789 0.41500 1.000000 32 H c 0.137840 0.637840 -9.5789 0.41500 1.000000 -------------------------------------------------------------------------------- Growth Slice : Number of formula units in slice = 2 Mixed fractional/Cartesian coordinates -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 H c 0.358756 0.141245 -0.0945 0.4150 1.000000 2 H c 0.641245 0.858756 -0.0945 0.4150 1.000000 3 N c 0.356344 0.143657 -1.1173 -0.8300 1.000000 4 N c 0.643657 0.856344 -1.1173 -0.8300 1.000000 5 H c 0.237947 0.262053 -1.5872 0.4150 1.000000 6 H c 0.762053 0.737947 -1.5872 0.4150 1.000000 7 C c 0.500000 0.000000 -1.7958 0.3800 1.000000 8 O c 0.000000 0.500000 -1.9183 -0.3800 1.000000 9 O c 0.500000 0.000000 -3.0267 -0.3800 1.000000 10 C c 0.000000 0.500000 -3.1505 0.3800 1.000000 11 H c 0.738673 0.238673 -3.3782 0.4150 1.000000 12 H c 0.261327 0.761327 -3.3782 0.4150 1.000000 13 N c 0.857157 0.357157 -3.8332 -0.8300 1.000000 14 N c 0.142843 0.642843 -3.8332 -0.8300 1.000000 15 H c 0.862108 0.362108 -4.8686 0.4150 1.000000 16 H c 0.137892 0.637892 -4.8686 0.4150 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 4 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : H c 1 H c 2 N c 3 N c 4 H c 5 : H c 6 C c 7 O c 9 2 0 : O c 8 C c 10 H c 11 H c 12 N c 13 : N c 14 H c 15 H c 16 3 0 : H c 17 H c 18 N c 19 N c 20 H c 21 : H c 22 C c 23 O c 25 4 0 : O c 24 C c 26 H c 27 H c 28 N c 29 : N c 30 H c 31 H c 32 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.380000 0.870 0.000 1.530 O Core 8 16.00 -0.380000 0.730 0.000 1.360 N Core 7 14.01 -0.830000 0.750 0.000 1.480 H Core 1 1.01 0.415000 0.330 0.000 1.080 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Morse 6.29 2.06 1.23 0.00 0.000 1 Bond C c N c Morse 4.21 2.00 1.32 0.00 0.000 1 Bond H c N c Morse 3.82 2.28 1.03 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C c O c Lennard 12 6 0.390E+05 35.3 0.00 0.00 0.000 18.000 C c N c Lennard 12 6 0.112E+06 55.4 0.00 0.00 0.000 18.000 O c O c Lennard 12 6 0.118E+05 21.6 0.00 0.00 0.000 18.000 N c O c Lennard 12 6 0.341E+05 34.0 0.00 0.00 0.000 18.000 N c N c Lennard 12 6 0.983E+05 53.4 0.00 0.00 0.000 18.000 C c C c Lennard 12 6 0.129E+06 57.5 0.00 0.00 0.000 18.000 -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C c N c O c 5.897 0.0000 0.0000 121.000 Bonded N c H c C c 3.252 0.0000 0.0000 120.000 Bonded N c H c H c 2.862 0.0000 0.0000 120.000 Bonded C c N c N c 8.846 0.0000 0.0000 118.000 Bonded -------------------------------------------------------------------------------- General Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c N c 0.4340 - 2 0.00 1.60 1.60 3.00 0.00 -------------------------------------------------------------------------------- Intramolecular Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- O c C c N c H c 0.2602 - 2 0.00 Bonded N c C c N c H c 0.2170E-02 - 2 0.00 Bonded -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -60.14236200 eV Three-body potentials = 0.01952584 eV Four-body potentials = 0.00000000 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV Monopole - monopole (real) = 11.00689551 eV Monopole - monopole (recip)= -11.93872995 eV Monopole - monopole (total)= -0.93183444 eV Solvation energy = -1.34046071 eV Region 1-2 interaction = -0.99731787 eV Region 2-2 interaction = -61.04251008 eV -------------------------------------------------------------------------------- Total lattice energy = -124.43495926 eV -------------------------------------------------------------------------------- Total lattice energy = -12006.0714 kJ/(mole unit cells) -------------------------------------------------------------------------------- Bulk energy = -62.072323 eV Surface energy (region 1) = -0.427007 J/m**2 -------------------------------------------------------------------------------- Attachment energy = -0.99731787 eV Attachment energy/unit = -0.49865893 eV -------------------------------------------------------------------------------- Number of variables = 48 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Conjugate gradient optimiser to be used Dumpfile to be written after every cycle Start of surface optimisation : 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 CPU: 11.307 Cycle: 59 Energy: -124.702507 Gnorm: 0.010467 CPU: 11.474 Cycle: 60 Energy: -124.702562 Gnorm: 0.007541 CPU: 11.654 Cycle: 61 Energy: -124.702587 Gnorm: 0.006506 CPU: 11.826 Cycle: 62 Energy: -124.702618 Gnorm: 0.006528 CPU: 11.993 Cycle: 63 Energy: -124.702706 Gnorm: 0.013016 CPU: 12.186 Cycle: 64 Energy: -124.702856 Gnorm: 0.015040 CPU: 12.390 Cycle: 65 Energy: -124.702940 Gnorm: 0.011437 CPU: 12.569 Cycle: 66 Energy: -124.703029 Gnorm: 0.009274 CPU: 12.736 Cycle: 67 Energy: -124.703122 Gnorm: 0.010197 CPU: 12.899 Cycle: 68 Energy: -124.703218 Gnorm: 0.013024 CPU: 13.071 Cycle: 69 Energy: -124.703297 Gnorm: 0.011103 CPU: 13.240 Cycle: 70 Energy: -124.703341 Gnorm: 0.008646 CPU: 13.414 Cycle: 71 Energy: -124.703384 Gnorm: 0.007413 CPU: 13.590 Cycle: 72 Energy: -124.703422 Gnorm: 0.006809 CPU: 13.771 Cycle: 73 Energy: -124.703461 Gnorm: 0.005025 CPU: 13.942 Cycle: 74 Energy: -124.703493 Gnorm: 0.007851 CPU: 14.113 Cycle: 75 Energy: -124.703595 Gnorm: 0.015134 CPU: 14.315 Cycle: 76 Energy: -124.703691 Gnorm: 0.011420 CPU: 14.560 Cycle: 77 Energy: -124.703762 Gnorm: 0.010948 CPU: 14.730 Cycle: 78 Energy: -124.703878 Gnorm: 0.009466 CPU: 14.898 Cycle: 79 Energy: -124.703935 Gnorm: 0.007650 CPU: 15.066 Cycle: 80 Energy: -124.703966 Gnorm: 0.006498 CPU: 15.240 Cycle: 81 Energy: -124.703994 Gnorm: 0.006043 CPU: 15.423 Cycle: 82 Energy: -124.704009 Gnorm: 0.004565 CPU: 15.587 Cycle: 83 Energy: -124.704047 Gnorm: 0.008223 CPU: 15.782 Cycle: 84 Energy: -124.704121 Gnorm: 0.008154 CPU: 15.979 Cycle: 85 Energy: -124.704174 Gnorm: 0.011010 CPU: 16.145 Cycle: 86 Energy: -124.704239 Gnorm: 0.009798 CPU: 16.315 Cycle: 87 Energy: -124.704291 Gnorm: 0.006572 CPU: 16.491 Cycle: 88 Energy: -124.704337 Gnorm: 0.008861 CPU: 16.664 Cycle: 89 Energy: -124.704408 Gnorm: 0.010415 CPU: 16.830 Cycle: 90 Energy: -124.704442 Gnorm: 0.006986 CPU: 16.993 Cycle: 91 Energy: -124.704466 Gnorm: 0.005227 CPU: 17.159 Cycle: 92 Energy: -124.704484 Gnorm: 0.004767 CPU: 17.341 Cycle: 93 Energy: -124.704510 Gnorm: 0.006214 CPU: 17.526 Cycle: 94 Energy: -124.704531 Gnorm: 0.006304 CPU: 17.696 Cycle: 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-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 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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 **** Optimisation achieved **** Final energy = -124.70642126 eV Final Gnorm = 0.00058401 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -59.93556539 eV Three-body potentials = 0.06065076 eV Four-body potentials = 0.00000036 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00000000 eV 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 Region 2-2 interaction = -61.04251008 eV -------------------------------------------------------------------------------- Total lattice energy = -124.70642126 eV -------------------------------------------------------------------------------- Total lattice energy = -12032.2633 kJ/(mole unit cells) -------------------------------------------------------------------------------- Bulk energy = -62.072323 eV Surface energy (region 1) = -0.567648 J/m**2 -------------------------------------------------------------------------------- Attachment energy = -0.99911599 eV Attachment energy/unit = -0.49955800 eV -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Angs) (Angs) -------------------------------------------------------------------------------- 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 17 H c 0.362160 0.137840 -4.788570 0.000000 18 H c 0.637840 0.862160 -4.788570 0.000000 19 N c 0.357088 0.142911 -5.824303 0.000000 20 N c 0.642911 0.857088 -5.824303 0.000000 21 H c 0.238365 0.261635 -6.276516 0.000000 22 H c 0.761635 0.738365 -6.276516 0.000000 23 C c 0.500000 0.000000 -6.505131 0.000000 24 O c 0.000000 0.500000 -6.631274 0.000000 25 O c 0.500000 0.000000 -7.736193 0.000000 26 C c 0.000000 0.500000 -7.862336 0.000000 27 H c 0.738365 0.238365 -8.090951 0.000000 28 H c 0.261635 0.761635 -8.090951 0.000000 29 N c 0.857088 0.357088 -8.543163 0.000000 30 N c 0.142911 0.642911 -8.543163 0.000000 31 H c 0.862160 0.362160 -9.578897 0.000000 32 H c 0.137840 0.637840 -9.578897 0.000000 -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a b z Radius Label (eV) (eV) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 H c -0.000546 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 17 H c 0.000000 0.000000 0.000000 0.000000 18 H c 0.000000 0.000000 0.000000 0.000000 19 N c 0.000000 0.000000 0.000000 0.000000 20 N c 0.000000 0.000000 0.000000 0.000000 21 H c 0.000000 0.000000 0.000000 0.000000 22 H c 0.000000 0.000000 0.000000 0.000000 23 C c 0.000000 0.000000 0.000000 0.000000 24 O c 0.000000 0.000000 0.000000 0.000000 25 O c 0.000000 0.000000 0.000000 0.000000 26 C c 0.000000 0.000000 0.000000 0.000000 27 H c 0.000000 0.000000 0.000000 0.000000 28 H c 0.000000 0.000000 0.000000 0.000000 29 N c 0.000000 0.000000 0.000000 0.000000 30 N c 0.000000 0.000000 0.000000 0.000000 31 H c 0.000000 0.000000 0.000000 0.000000 32 H c 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.009615 0.008745 0.008030 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 45.7368 seconds Peak dynamic memory used = 2.19 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total CPU time 45.7371 -------------------------------------------------------------------------------- Dump file written as example42.res Job Finished at 16:40.23 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example43.gin | tee ./example43.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * eigenvectors - output phonon eigenvectors * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * conjugate - use conjugate gradients minimiser * * nofrequency - suppress frequency output after phonon calculation * * noksymmetry - do not use Brillouin zone symmetry when generating k points * * makeEigenArrays - store all eigenvectors and frequencies after calculation * * PDF - calculate Pair Distribution Functions * * PDFcut - use frequency cut-offs in PDF as set in neutron block ******************************************************************************** * MgO potentials from P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996) * * Generate PDFs for MgO using only phonons contributions < wmax * * PDF code written by Elizabeth Cope (ers29@cam.ac.uk) * * * * [Phonon information suppressed * * (remove nofrew to output standard information, add arryfreq to output from s * ******************************************************************************** Job Started at 16:40.35 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.200000 0.000000 0.000000 0.000000 4.200000 0.000000 0.000000 0.000000 4.200000 Cell parameters (Angstroms/Degrees): a = 4.2000 alpha = 90.0000 b = 4.2000 beta = 90.0000 c = 4.2000 gamma = 90.0000 Initial cell volume = 74.088000 Angs**3 Shrinking factors = 10 10 10 Temperature of configuration = 290.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 5 O c 0.500000 * 0.500000 * 0.500000 * 0.84819 1.000000 6 O c 0.500000 * 0.000000 * 0.000000 * 0.84819 1.000000 7 O c 0.000000 * 0.500000 * 0.000000 * 0.84819 1.000000 8 O c 0.000000 * 0.000000 * 0.500000 * 0.84819 1.000000 9 O s 0.500000 * 0.500000 * 0.500000 * -2.84819 1.000000 10 O s 0.500000 * 0.000000 * 0.000000 * -2.84819 1.000000 11 O s 0.000000 * 0.500000 * 0.000000 * -2.84819 1.000000 12 O s 0.000000 * 0.000000 * 0.500000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 -0.450000 -0.450000 -0.450000 0.0010 2 -0.450000 -0.450000 -0.350000 0.0010 3 -0.450000 -0.450000 -0.250000 0.0010 4 -0.450000 -0.450000 -0.150000 0.0010 5 -0.450000 -0.450000 -0.050000 0.0010 6 -0.450000 -0.450000 0.050000 0.0010 7 -0.450000 -0.450000 0.150000 0.0010 8 -0.450000 -0.450000 0.250000 0.0010 9 -0.450000 -0.450000 0.350000 0.0010 10 -0.450000 -0.450000 0.450000 0.0010 11 -0.450000 -0.350000 -0.450000 0.0010 12 -0.450000 -0.350000 -0.350000 0.0010 13 -0.450000 -0.350000 -0.250000 0.0010 14 -0.450000 -0.350000 -0.150000 0.0010 15 -0.450000 -0.350000 -0.050000 0.0010 16 -0.450000 -0.350000 0.050000 0.0010 17 -0.450000 -0.350000 0.150000 0.0010 18 -0.450000 -0.350000 0.250000 0.0010 19 -0.450000 -0.350000 0.350000 0.0010 20 -0.450000 -0.350000 0.450000 0.0010 21 -0.450000 -0.250000 -0.450000 0.0010 22 -0.450000 -0.250000 -0.350000 0.0010 23 -0.450000 -0.250000 -0.250000 0.0010 24 -0.450000 -0.250000 -0.150000 0.0010 25 -0.450000 -0.250000 -0.050000 0.0010 26 -0.450000 -0.250000 0.050000 0.0010 27 -0.450000 -0.250000 0.150000 0.0010 28 -0.450000 -0.250000 0.250000 0.0010 29 -0.450000 -0.250000 0.350000 0.0010 30 -0.450000 -0.250000 0.450000 0.0010 31 -0.450000 -0.150000 -0.450000 0.0010 32 -0.450000 -0.150000 -0.350000 0.0010 33 -0.450000 -0.150000 -0.250000 0.0010 34 -0.450000 -0.150000 -0.150000 0.0010 35 -0.450000 -0.150000 -0.050000 0.0010 36 -0.450000 -0.150000 0.050000 0.0010 37 -0.450000 -0.150000 0.150000 0.0010 38 -0.450000 -0.150000 0.250000 0.0010 39 -0.450000 -0.150000 0.350000 0.0010 40 -0.450000 -0.150000 0.450000 0.0010 41 -0.450000 -0.050000 -0.450000 0.0010 42 -0.450000 -0.050000 -0.350000 0.0010 43 -0.450000 -0.050000 -0.250000 0.0010 44 -0.450000 -0.050000 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0.350000 0.050000 -0.250000 0.0010 854 0.350000 0.050000 -0.150000 0.0010 855 0.350000 0.050000 -0.050000 0.0010 856 0.350000 0.050000 0.050000 0.0010 857 0.350000 0.050000 0.150000 0.0010 858 0.350000 0.050000 0.250000 0.0010 859 0.350000 0.050000 0.350000 0.0010 860 0.350000 0.050000 0.450000 0.0010 861 0.350000 0.150000 -0.450000 0.0010 862 0.350000 0.150000 -0.350000 0.0010 863 0.350000 0.150000 -0.250000 0.0010 864 0.350000 0.150000 -0.150000 0.0010 865 0.350000 0.150000 -0.050000 0.0010 866 0.350000 0.150000 0.050000 0.0010 867 0.350000 0.150000 0.150000 0.0010 868 0.350000 0.150000 0.250000 0.0010 869 0.350000 0.150000 0.350000 0.0010 870 0.350000 0.150000 0.450000 0.0010 871 0.350000 0.250000 -0.450000 0.0010 872 0.350000 0.250000 -0.350000 0.0010 873 0.350000 0.250000 -0.250000 0.0010 874 0.350000 0.250000 -0.150000 0.0010 875 0.350000 0.250000 -0.050000 0.0010 876 0.350000 0.250000 0.050000 0.0010 877 0.350000 0.250000 0.150000 0.0010 878 0.350000 0.250000 0.250000 0.0010 879 0.350000 0.250000 0.350000 0.0010 880 0.350000 0.250000 0.450000 0.0010 881 0.350000 0.350000 -0.450000 0.0010 882 0.350000 0.350000 -0.350000 0.0010 883 0.350000 0.350000 -0.250000 0.0010 884 0.350000 0.350000 -0.150000 0.0010 885 0.350000 0.350000 -0.050000 0.0010 886 0.350000 0.350000 0.050000 0.0010 887 0.350000 0.350000 0.150000 0.0010 888 0.350000 0.350000 0.250000 0.0010 889 0.350000 0.350000 0.350000 0.0010 890 0.350000 0.350000 0.450000 0.0010 891 0.350000 0.450000 -0.450000 0.0010 892 0.350000 0.450000 -0.350000 0.0010 893 0.350000 0.450000 -0.250000 0.0010 894 0.350000 0.450000 -0.150000 0.0010 895 0.350000 0.450000 -0.050000 0.0010 896 0.350000 0.450000 0.050000 0.0010 897 0.350000 0.450000 0.150000 0.0010 898 0.350000 0.450000 0.250000 0.0010 899 0.350000 0.450000 0.350000 0.0010 900 0.350000 0.450000 0.450000 0.0010 901 0.450000 -0.450000 -0.450000 0.0010 902 0.450000 -0.450000 -0.350000 0.0010 903 0.450000 -0.450000 -0.250000 0.0010 904 0.450000 -0.450000 -0.150000 0.0010 905 0.450000 -0.450000 -0.050000 0.0010 906 0.450000 -0.450000 0.050000 0.0010 907 0.450000 -0.450000 0.150000 0.0010 908 0.450000 -0.450000 0.250000 0.0010 909 0.450000 -0.450000 0.350000 0.0010 910 0.450000 -0.450000 0.450000 0.0010 911 0.450000 -0.350000 -0.450000 0.0010 912 0.450000 -0.350000 -0.350000 0.0010 913 0.450000 -0.350000 -0.250000 0.0010 914 0.450000 -0.350000 -0.150000 0.0010 915 0.450000 -0.350000 -0.050000 0.0010 916 0.450000 -0.350000 0.050000 0.0010 917 0.450000 -0.350000 0.150000 0.0010 918 0.450000 -0.350000 0.250000 0.0010 919 0.450000 -0.350000 0.350000 0.0010 920 0.450000 -0.350000 0.450000 0.0010 921 0.450000 -0.250000 -0.450000 0.0010 922 0.450000 -0.250000 -0.350000 0.0010 923 0.450000 -0.250000 -0.250000 0.0010 924 0.450000 -0.250000 -0.150000 0.0010 925 0.450000 -0.250000 -0.050000 0.0010 926 0.450000 -0.250000 0.050000 0.0010 927 0.450000 -0.250000 0.150000 0.0010 928 0.450000 -0.250000 0.250000 0.0010 929 0.450000 -0.250000 0.350000 0.0010 930 0.450000 -0.250000 0.450000 0.0010 931 0.450000 -0.150000 -0.450000 0.0010 932 0.450000 -0.150000 -0.350000 0.0010 933 0.450000 -0.150000 -0.250000 0.0010 934 0.450000 -0.150000 -0.150000 0.0010 935 0.450000 -0.150000 -0.050000 0.0010 936 0.450000 -0.150000 0.050000 0.0010 937 0.450000 -0.150000 0.150000 0.0010 938 0.450000 -0.150000 0.250000 0.0010 939 0.450000 -0.150000 0.350000 0.0010 940 0.450000 -0.150000 0.450000 0.0010 941 0.450000 -0.050000 -0.450000 0.0010 942 0.450000 -0.050000 -0.350000 0.0010 943 0.450000 -0.050000 -0.250000 0.0010 944 0.450000 -0.050000 -0.150000 0.0010 945 0.450000 -0.050000 -0.050000 0.0010 946 0.450000 -0.050000 0.050000 0.0010 947 0.450000 -0.050000 0.150000 0.0010 948 0.450000 -0.050000 0.250000 0.0010 949 0.450000 -0.050000 0.350000 0.0010 950 0.450000 -0.050000 0.450000 0.0010 951 0.450000 0.050000 -0.450000 0.0010 952 0.450000 0.050000 -0.350000 0.0010 953 0.450000 0.050000 -0.250000 0.0010 954 0.450000 0.050000 -0.150000 0.0010 955 0.450000 0.050000 -0.050000 0.0010 956 0.450000 0.050000 0.050000 0.0010 957 0.450000 0.050000 0.150000 0.0010 958 0.450000 0.050000 0.250000 0.0010 959 0.450000 0.050000 0.350000 0.0010 960 0.450000 0.050000 0.450000 0.0010 961 0.450000 0.150000 -0.450000 0.0010 962 0.450000 0.150000 -0.350000 0.0010 963 0.450000 0.150000 -0.250000 0.0010 964 0.450000 0.150000 -0.150000 0.0010 965 0.450000 0.150000 -0.050000 0.0010 966 0.450000 0.150000 0.050000 0.0010 967 0.450000 0.150000 0.150000 0.0010 968 0.450000 0.150000 0.250000 0.0010 969 0.450000 0.150000 0.350000 0.0010 970 0.450000 0.150000 0.450000 0.0010 971 0.450000 0.250000 -0.450000 0.0010 972 0.450000 0.250000 -0.350000 0.0010 973 0.450000 0.250000 -0.250000 0.0010 974 0.450000 0.250000 -0.150000 0.0010 975 0.450000 0.250000 -0.050000 0.0010 976 0.450000 0.250000 0.050000 0.0010 977 0.450000 0.250000 0.150000 0.0010 978 0.450000 0.250000 0.250000 0.0010 979 0.450000 0.250000 0.350000 0.0010 980 0.450000 0.250000 0.450000 0.0010 981 0.450000 0.350000 -0.450000 0.0010 982 0.450000 0.350000 -0.350000 0.0010 983 0.450000 0.350000 -0.250000 0.0010 984 0.450000 0.350000 -0.150000 0.0010 985 0.450000 0.350000 -0.050000 0.0010 986 0.450000 0.350000 0.050000 0.0010 987 0.450000 0.350000 0.150000 0.0010 988 0.450000 0.350000 0.250000 0.0010 989 0.450000 0.350000 0.350000 0.0010 990 0.450000 0.350000 0.450000 0.0010 991 0.450000 0.450000 -0.450000 0.0010 992 0.450000 0.450000 -0.350000 0.0010 993 0.450000 0.450000 -0.250000 0.0010 994 0.450000 0.450000 -0.150000 0.0010 995 0.450000 0.450000 -0.050000 0.0010 996 0.450000 0.450000 0.050000 0.0010 997 0.450000 0.450000 0.150000 0.0010 998 0.450000 0.450000 0.250000 0.0010 999 0.450000 0.450000 0.350000 0.0010 1000 0.450000 0.450000 0.450000 0.0010 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Species output for PDF data: -------------------------------------------------------------------------------- Species Type bbar sigma_inc sigma_coh (Angs) (Angs^2) (Angs^2) -------------------------------------------------------------------------------- Mg Core 0.5375E-04 0.7950E-09 0.3631E-07 O Core 0.5803E-04 0.2987E-11 0.4232E-07 O Shell 0.5803E-04 0.2987E-11 0.4232E-07 -------------------------------------------------------------------------------- ******************************************************************************** * PDF Input Settings * ******************************************************************************** Pair Distribution Function to be calculated up to 5.0000 A 500 rbins to be used. wmax = 12.5000000000000 THz Converting to internal frequency units: wmax = 78539816339744.8 rad/s ******************************************************************************** Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 Mg c O s Buckingham 0.143E+04 0.295 0.00 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example44.gin | tee ./example44.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * eigenvectors - output phonon eigenvectors * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * conjugate - use conjugate gradients minimiser * * nofrequency - suppress frequency output after phonon calculation * * noksymmetry - do not use Brillouin zone symmetry when generating k points * * nokpoints - do not print out list of k points * * makeEigenArrays - store all eigenvectors and frequencies after calculation * * PDF - calculate Pair Distribution Functions * ******************************************************************************** * MgO potentials from P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996) * * Generate PDFs for MgO using full range of phonon information * * PDF code written by Elizabeth Cope (ers29@cam.ac.uk) * * * * Phonon information suppressed * * -- remove nofreq to output standard information * * -- add arryfreq to output from stored arrays * ******************************************************************************** Job Started at 16:40.46 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.200000 0.000000 0.000000 0.000000 4.200000 0.000000 0.000000 0.000000 4.200000 Cell parameters (Angstroms/Degrees): a = 4.2000 alpha = 90.0000 b = 4.2000 beta = 90.0000 c = 4.2000 gamma = 90.0000 Initial cell volume = 74.088000 Angs**3 Shrinking factors = 10 10 10 Temperature of configuration = 290.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 5 O c 0.500000 * 0.500000 * 0.500000 * 0.84819 1.000000 6 O c 0.500000 * 0.000000 * 0.000000 * 0.84819 1.000000 7 O c 0.000000 * 0.500000 * 0.000000 * 0.84819 1.000000 8 O c 0.000000 * 0.000000 * 0.500000 * 0.84819 1.000000 9 O s 0.500000 * 0.500000 * 0.500000 * -2.84819 1.000000 10 O s 0.500000 * 0.000000 * 0.000000 * -2.84819 1.000000 11 O s 0.000000 * 0.500000 * 0.000000 * -2.84819 1.000000 12 O s 0.000000 * 0.000000 * 0.500000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Species output for PDF data: -------------------------------------------------------------------------------- Species Type bbar sigma_inc sigma_coh (Angs) (Angs^2) (Angs^2) -------------------------------------------------------------------------------- Mg Core 0.5375E-04 0.7950E-09 0.3631E-07 O Core 0.5803E-04 0.2987E-11 0.4232E-07 O Shell 0.5803E-04 0.2987E-11 0.4232E-07 -------------------------------------------------------------------------------- ******************************************************************************** * PDF Input Settings * ******************************************************************************** Pair Distribution Function to be calculated up to 5.0000 A 500 rbins to be used. ******************************************************************************** Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 Mg c O s Buckingham 0.143E+04 0.295 0.00 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example45.gin | tee ./example45.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * eigenvectors - output phonon eigenvectors * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * conjugate - use conjugate gradients minimiser * * nofrequency - suppress frequency output after phonon calculation * * noksymmetry - do not use Brillouin zone symmetry when generating k points * * makeEigenArrays - store all eigenvectors and frequencies after calculation * * PDF - calculate Pair Distribution Functions * * PDFcut - use frequency cut-offs in PDF as set in neutron block ******************************************************************************** * MgO potentials from P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996) * * Generate PDFs for MgO using only phonons contributions > wmin * * PDF code written by Elizabeth Cope (beth.cope@cantab.net) * * * * [Phonon information suppressed * * (remove nofreq to output standard information, add arrayfreq to output from * ******************************************************************************** Job Started at 16:40.58 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.200000 0.000000 0.000000 0.000000 4.200000 0.000000 0.000000 0.000000 4.200000 Cell parameters (Angstroms/Degrees): a = 4.2000 alpha = 90.0000 b = 4.2000 beta = 90.0000 c = 4.2000 gamma = 90.0000 Initial cell volume = 74.088000 Angs**3 Shrinking factors = 10 10 10 Temperature of configuration = 290.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 5 O c 0.500000 * 0.500000 * 0.500000 * 0.84819 1.000000 6 O c 0.500000 * 0.000000 * 0.000000 * 0.84819 1.000000 7 O c 0.000000 * 0.500000 * 0.000000 * 0.84819 1.000000 8 O c 0.000000 * 0.000000 * 0.500000 * 0.84819 1.000000 9 O s 0.500000 * 0.500000 * 0.500000 * -2.84819 1.000000 10 O s 0.500000 * 0.000000 * 0.000000 * -2.84819 1.000000 11 O s 0.000000 * 0.500000 * 0.000000 * -2.84819 1.000000 12 O s 0.000000 * 0.000000 * 0.500000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 -0.450000 -0.450000 -0.450000 0.0010 2 -0.450000 -0.450000 -0.350000 0.0010 3 -0.450000 -0.450000 -0.250000 0.0010 4 -0.450000 -0.450000 -0.150000 0.0010 5 -0.450000 -0.450000 -0.050000 0.0010 6 -0.450000 -0.450000 0.050000 0.0010 7 -0.450000 -0.450000 0.150000 0.0010 8 -0.450000 -0.450000 0.250000 0.0010 9 -0.450000 -0.450000 0.350000 0.0010 10 -0.450000 -0.450000 0.450000 0.0010 11 -0.450000 -0.350000 -0.450000 0.0010 12 -0.450000 -0.350000 -0.350000 0.0010 13 -0.450000 -0.350000 -0.250000 0.0010 14 -0.450000 -0.350000 -0.150000 0.0010 15 -0.450000 -0.350000 -0.050000 0.0010 16 -0.450000 -0.350000 0.050000 0.0010 17 -0.450000 -0.350000 0.150000 0.0010 18 -0.450000 -0.350000 0.250000 0.0010 19 -0.450000 -0.350000 0.350000 0.0010 20 -0.450000 -0.350000 0.450000 0.0010 21 -0.450000 -0.250000 -0.450000 0.0010 22 -0.450000 -0.250000 -0.350000 0.0010 23 -0.450000 -0.250000 -0.250000 0.0010 24 -0.450000 -0.250000 -0.150000 0.0010 25 -0.450000 -0.250000 -0.050000 0.0010 26 -0.450000 -0.250000 0.050000 0.0010 27 -0.450000 -0.250000 0.150000 0.0010 28 -0.450000 -0.250000 0.250000 0.0010 29 -0.450000 -0.250000 0.350000 0.0010 30 -0.450000 -0.250000 0.450000 0.0010 31 -0.450000 -0.150000 -0.450000 0.0010 32 -0.450000 -0.150000 -0.350000 0.0010 33 -0.450000 -0.150000 -0.250000 0.0010 34 -0.450000 -0.150000 -0.150000 0.0010 35 -0.450000 -0.150000 -0.050000 0.0010 36 -0.450000 -0.150000 0.050000 0.0010 37 -0.450000 -0.150000 0.150000 0.0010 38 -0.450000 -0.150000 0.250000 0.0010 39 -0.450000 -0.150000 0.350000 0.0010 40 -0.450000 -0.150000 0.450000 0.0010 41 -0.450000 -0.050000 -0.450000 0.0010 42 -0.450000 -0.050000 -0.350000 0.0010 43 -0.450000 -0.050000 -0.250000 0.0010 44 -0.450000 -0.050000 -0.150000 0.0010 45 -0.450000 -0.050000 -0.050000 0.0010 46 -0.450000 -0.050000 0.050000 0.0010 47 -0.450000 -0.050000 0.150000 0.0010 48 -0.450000 -0.050000 0.250000 0.0010 49 -0.450000 -0.050000 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0.0010 858 0.350000 0.050000 0.250000 0.0010 859 0.350000 0.050000 0.350000 0.0010 860 0.350000 0.050000 0.450000 0.0010 861 0.350000 0.150000 -0.450000 0.0010 862 0.350000 0.150000 -0.350000 0.0010 863 0.350000 0.150000 -0.250000 0.0010 864 0.350000 0.150000 -0.150000 0.0010 865 0.350000 0.150000 -0.050000 0.0010 866 0.350000 0.150000 0.050000 0.0010 867 0.350000 0.150000 0.150000 0.0010 868 0.350000 0.150000 0.250000 0.0010 869 0.350000 0.150000 0.350000 0.0010 870 0.350000 0.150000 0.450000 0.0010 871 0.350000 0.250000 -0.450000 0.0010 872 0.350000 0.250000 -0.350000 0.0010 873 0.350000 0.250000 -0.250000 0.0010 874 0.350000 0.250000 -0.150000 0.0010 875 0.350000 0.250000 -0.050000 0.0010 876 0.350000 0.250000 0.050000 0.0010 877 0.350000 0.250000 0.150000 0.0010 878 0.350000 0.250000 0.250000 0.0010 879 0.350000 0.250000 0.350000 0.0010 880 0.350000 0.250000 0.450000 0.0010 881 0.350000 0.350000 -0.450000 0.0010 882 0.350000 0.350000 -0.350000 0.0010 883 0.350000 0.350000 -0.250000 0.0010 884 0.350000 0.350000 -0.150000 0.0010 885 0.350000 0.350000 -0.050000 0.0010 886 0.350000 0.350000 0.050000 0.0010 887 0.350000 0.350000 0.150000 0.0010 888 0.350000 0.350000 0.250000 0.0010 889 0.350000 0.350000 0.350000 0.0010 890 0.350000 0.350000 0.450000 0.0010 891 0.350000 0.450000 -0.450000 0.0010 892 0.350000 0.450000 -0.350000 0.0010 893 0.350000 0.450000 -0.250000 0.0010 894 0.350000 0.450000 -0.150000 0.0010 895 0.350000 0.450000 -0.050000 0.0010 896 0.350000 0.450000 0.050000 0.0010 897 0.350000 0.450000 0.150000 0.0010 898 0.350000 0.450000 0.250000 0.0010 899 0.350000 0.450000 0.350000 0.0010 900 0.350000 0.450000 0.450000 0.0010 901 0.450000 -0.450000 -0.450000 0.0010 902 0.450000 -0.450000 -0.350000 0.0010 903 0.450000 -0.450000 -0.250000 0.0010 904 0.450000 -0.450000 -0.150000 0.0010 905 0.450000 -0.450000 -0.050000 0.0010 906 0.450000 -0.450000 0.050000 0.0010 907 0.450000 -0.450000 0.150000 0.0010 908 0.450000 -0.450000 0.250000 0.0010 909 0.450000 -0.450000 0.350000 0.0010 910 0.450000 -0.450000 0.450000 0.0010 911 0.450000 -0.350000 -0.450000 0.0010 912 0.450000 -0.350000 -0.350000 0.0010 913 0.450000 -0.350000 -0.250000 0.0010 914 0.450000 -0.350000 -0.150000 0.0010 915 0.450000 -0.350000 -0.050000 0.0010 916 0.450000 -0.350000 0.050000 0.0010 917 0.450000 -0.350000 0.150000 0.0010 918 0.450000 -0.350000 0.250000 0.0010 919 0.450000 -0.350000 0.350000 0.0010 920 0.450000 -0.350000 0.450000 0.0010 921 0.450000 -0.250000 -0.450000 0.0010 922 0.450000 -0.250000 -0.350000 0.0010 923 0.450000 -0.250000 -0.250000 0.0010 924 0.450000 -0.250000 -0.150000 0.0010 925 0.450000 -0.250000 -0.050000 0.0010 926 0.450000 -0.250000 0.050000 0.0010 927 0.450000 -0.250000 0.150000 0.0010 928 0.450000 -0.250000 0.250000 0.0010 929 0.450000 -0.250000 0.350000 0.0010 930 0.450000 -0.250000 0.450000 0.0010 931 0.450000 -0.150000 -0.450000 0.0010 932 0.450000 -0.150000 -0.350000 0.0010 933 0.450000 -0.150000 -0.250000 0.0010 934 0.450000 -0.150000 -0.150000 0.0010 935 0.450000 -0.150000 -0.050000 0.0010 936 0.450000 -0.150000 0.050000 0.0010 937 0.450000 -0.150000 0.150000 0.0010 938 0.450000 -0.150000 0.250000 0.0010 939 0.450000 -0.150000 0.350000 0.0010 940 0.450000 -0.150000 0.450000 0.0010 941 0.450000 -0.050000 -0.450000 0.0010 942 0.450000 -0.050000 -0.350000 0.0010 943 0.450000 -0.050000 -0.250000 0.0010 944 0.450000 -0.050000 -0.150000 0.0010 945 0.450000 -0.050000 -0.050000 0.0010 946 0.450000 -0.050000 0.050000 0.0010 947 0.450000 -0.050000 0.150000 0.0010 948 0.450000 -0.050000 0.250000 0.0010 949 0.450000 -0.050000 0.350000 0.0010 950 0.450000 -0.050000 0.450000 0.0010 951 0.450000 0.050000 -0.450000 0.0010 952 0.450000 0.050000 -0.350000 0.0010 953 0.450000 0.050000 -0.250000 0.0010 954 0.450000 0.050000 -0.150000 0.0010 955 0.450000 0.050000 -0.050000 0.0010 956 0.450000 0.050000 0.050000 0.0010 957 0.450000 0.050000 0.150000 0.0010 958 0.450000 0.050000 0.250000 0.0010 959 0.450000 0.050000 0.350000 0.0010 960 0.450000 0.050000 0.450000 0.0010 961 0.450000 0.150000 -0.450000 0.0010 962 0.450000 0.150000 -0.350000 0.0010 963 0.450000 0.150000 -0.250000 0.0010 964 0.450000 0.150000 -0.150000 0.0010 965 0.450000 0.150000 -0.050000 0.0010 966 0.450000 0.150000 0.050000 0.0010 967 0.450000 0.150000 0.150000 0.0010 968 0.450000 0.150000 0.250000 0.0010 969 0.450000 0.150000 0.350000 0.0010 970 0.450000 0.150000 0.450000 0.0010 971 0.450000 0.250000 -0.450000 0.0010 972 0.450000 0.250000 -0.350000 0.0010 973 0.450000 0.250000 -0.250000 0.0010 974 0.450000 0.250000 -0.150000 0.0010 975 0.450000 0.250000 -0.050000 0.0010 976 0.450000 0.250000 0.050000 0.0010 977 0.450000 0.250000 0.150000 0.0010 978 0.450000 0.250000 0.250000 0.0010 979 0.450000 0.250000 0.350000 0.0010 980 0.450000 0.250000 0.450000 0.0010 981 0.450000 0.350000 -0.450000 0.0010 982 0.450000 0.350000 -0.350000 0.0010 983 0.450000 0.350000 -0.250000 0.0010 984 0.450000 0.350000 -0.150000 0.0010 985 0.450000 0.350000 -0.050000 0.0010 986 0.450000 0.350000 0.050000 0.0010 987 0.450000 0.350000 0.150000 0.0010 988 0.450000 0.350000 0.250000 0.0010 989 0.450000 0.350000 0.350000 0.0010 990 0.450000 0.350000 0.450000 0.0010 991 0.450000 0.450000 -0.450000 0.0010 992 0.450000 0.450000 -0.350000 0.0010 993 0.450000 0.450000 -0.250000 0.0010 994 0.450000 0.450000 -0.150000 0.0010 995 0.450000 0.450000 -0.050000 0.0010 996 0.450000 0.450000 0.050000 0.0010 997 0.450000 0.450000 0.150000 0.0010 998 0.450000 0.450000 0.250000 0.0010 999 0.450000 0.450000 0.350000 0.0010 1000 0.450000 0.450000 0.450000 0.0010 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Species output for PDF data: -------------------------------------------------------------------------------- Species Type bbar sigma_inc sigma_coh (Angs) (Angs^2) (Angs^2) -------------------------------------------------------------------------------- Mg Core 0.5375E-04 0.7950E-09 0.3631E-07 O Core 0.5803E-04 0.2987E-11 0.4232E-07 O Shell 0.5803E-04 0.2987E-11 0.4232E-07 -------------------------------------------------------------------------------- ******************************************************************************** * PDF Input Settings * ******************************************************************************** Pair Distribution Function to be calculated up to 5.0000 A 500 rbins to be used. wmin = 5.00000000000000 THz Converting to internal frequency units: wmin = 31415926535897.9 rad/s ******************************************************************************** Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 8.000 Mg c O s Buckingham 0.143E+04 0.295 0.00 0.00 0.000 8.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example46.gin | tee ./example46.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** Copying current pdf block settings to all configurations * optimise - perform optimisation run * * conv - constant volume calculation * * phonon - calculate phonons for final geometry * * eigenvectors - output phonon eigenvectors * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * conjugate - use conjugate gradients minimiser * * nofrequency - suppress frequency output after phonon calculation * * noksymmetry - do not use Brillouin zone symmetry when generating k points * * nokpoints - do not print out list of k points * * makeEigenArrays - store all eigenvectors and frequencies after calculation * * coreinfo - output atomic information for "cores" used * * in phonon calculations * * PDF - calculate Pair Distribution Functions * * nowidth - suppress output of peak widths for PDFs * * nopartial - suppress output of partial Pair Distribution Functions * ******************************************************************************** * MT Dove fitted potentials for Ca/Sr titanates used for multiple configuratio * * Both partial and width output is suppressed. * * This is a test file, so small shrink factors have been used. * * Convergence of phonon properties with k points has NOT been achieved * ******************************************************************************** Job Started at 16:41.10 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 4 ******************************************************************************** * Input for Configuration = 1 : Ca0.25Sr0.75TiO3 * ******************************************************************************** Formula = CaSr3Ti4O12 Number of irreducible atoms/shells = 36 Total number atoms/shells = 36 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.470000 0.000000 0.000000 0.000000 5.470000 0.000000 0.000000 0.000000 7.730000 Cell parameters (Angstroms/Degrees): a = 5.4700 alpha = 90.0000 b = 5.4700 beta = 90.0000 c = 7.7300 gamma = 90.0000 Initial cell volume = 231.288557 Angs**3 Shrinking factors = 2 2 2 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ca c 0.950000 * 0.263000 * 0.250000 2.00000 0.250000 2 Ca c 0.450000 * 0.737000 * 0.750000 * 2.00000 0.250000 3 Sr c 0.950000 0.263000 0.250000 2.00000 0.750000 4 Sr c 0.450000 0.737000 0.750000 2.00000 0.750000 5 Ca c 0.446000 * 0.760000 * 0.250000 * 2.00000 0.250000 6 Ca c 0.946000 * 0.240000 * 0.750000 * 2.00000 0.250000 7 Sr c 0.446000 0.760000 0.250000 2.00000 0.750000 8 Sr c 0.946000 0.240000 0.750000 2.00000 0.750000 9 Ti c 0.965000 * 0.749000 * 0.999000 * 4.00000 1.000000 10 Ti c 0.465000 * 0.251000 * 0.001000 * 4.00000 1.000000 11 Ti c 0.465000 * 0.251000 * 0.499000 * 4.00000 1.000000 12 Ti c 0.965000 * 0.749000 * 0.501000 * 4.00000 1.000000 13 O1 c 0.910000 * 0.746000 * 0.250000 * 0.84819 1.000000 14 O1 c 0.410000 * 0.254000 * 0.750000 * 0.84819 1.000000 15 O2 c 0.172000 * 0.031000 * 0.027000 * 0.84819 1.000000 16 O2 c 0.672000 * 0.969000 * 0.973000 * 0.84819 1.000000 17 O2 c 0.672000 * 0.969000 * 0.527000 * 0.84819 1.000000 18 O2 c 0.172000 * 0.031000 * 0.473000 * 0.84819 1.000000 19 O3 c 0.006000 * 0.757000 * 0.750000 * 0.84819 1.000000 20 O3 c 0.506000 * 0.243000 * 0.250000 * 0.84819 1.000000 21 O4 c 0.719000 * 0.485000 * 0.976000 * 0.84819 1.000000 22 O4 c 0.219000 * 0.515000 * 0.024000 * 0.84819 1.000000 23 O4 c 0.219000 * 0.515000 * 0.476000 * 0.84819 1.000000 24 O4 c 0.719000 * 0.485000 * 0.524000 * 0.84819 1.000000 25 O1 s 0.910000 * 0.746000 * 0.250000 * -2.84819 1.000000 26 O1 s 0.410000 * 0.254000 * 0.750000 * -2.84819 1.000000 27 O2 s 0.172000 * 0.031000 * 0.027000 * -2.84819 1.000000 28 O2 s 0.672000 * 0.969000 * 0.973000 * -2.84819 1.000000 29 O2 s 0.672000 * 0.969000 * 0.527000 * -2.84819 1.000000 30 O2 s 0.172000 * 0.031000 * 0.473000 * -2.84819 1.000000 31 O3 s 0.006000 * 0.757000 * 0.750000 * -2.84819 1.000000 32 O3 s 0.506000 * 0.243000 * 0.250000 * -2.84819 1.000000 33 O4 s 0.719000 * 0.485000 * 0.976000 * -2.84819 1.000000 34 O4 s 0.219000 * 0.515000 * 0.024000 * -2.84819 1.000000 35 O4 s 0.219000 * 0.515000 * 0.476000 * -2.84819 1.000000 36 O4 s 0.719000 * 0.485000 * 0.524000 * -2.84819 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 1 x 3 x 1.00000 0.0000 2 1 y 3 y 1.00000 0.0000 3 1 z 3 z 1.00000 0.0000 4 2 x 4 x 1.00000 0.0000 5 2 y 4 y 1.00000 0.0000 6 2 z 4 z 1.00000 0.0000 7 5 x 7 x 1.00000 0.0000 8 5 y 7 y 1.00000 0.0000 9 5 z 7 z 1.00000 0.0000 10 6 x 8 x 1.00000 0.0000 11 6 y 8 y 1.00000 0.0000 12 6 z 8 z 1.00000 0.0000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * Input for Configuration = 2 : CaSr(TiO3)2 * ******************************************************************************** Formula = Ca2Sr2Ti4O12 Number of irreducible atoms/shells = 32 Total number atoms/shells = 32 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.470000 0.000000 0.000000 0.000000 5.470000 0.000000 0.000000 0.000000 7.730000 Cell parameters (Angstroms/Degrees): a = 5.4700 alpha = 90.0000 b = 5.4700 beta = 90.0000 c = 7.7300 gamma = 90.0000 Initial cell volume = 231.288557 Angs**3 Shrinking factors = 2 2 2 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ca c 0.950000 0.263000 0.250000 2.00000 1.000000 2 Ca c 0.450000 * 0.737000 * 0.750000 * 2.00000 1.000000 3 Sr c 0.446000 * 0.760000 * 0.250000 * 2.00000 1.000000 4 Sr c 0.946000 * 0.240000 * 0.750000 * 2.00000 1.000000 5 Ti c 0.965000 * 0.749000 * 0.999000 * 4.00000 1.000000 6 Ti c 0.465000 * 0.251000 * 0.001000 * 4.00000 1.000000 7 Ti c 0.465000 * 0.251000 * 0.499000 * 4.00000 1.000000 8 Ti c 0.965000 * 0.749000 * 0.501000 * 4.00000 1.000000 9 O1 c 0.910000 * 0.746000 * 0.250000 * 0.84819 1.000000 10 O1 c 0.410000 * 0.254000 * 0.750000 * 0.84819 1.000000 11 O2 c 0.172000 * 0.031000 * 0.027000 * 0.84819 1.000000 12 O2 c 0.672000 * 0.969000 * 0.973000 * 0.84819 1.000000 13 O2 c 0.672000 * 0.969000 * 0.527000 * 0.84819 1.000000 14 O2 c 0.172000 * 0.031000 * 0.473000 * 0.84819 1.000000 15 O3 c 0.006000 * 0.757000 * 0.750000 * 0.84819 1.000000 16 O3 c 0.506000 * 0.243000 * 0.250000 * 0.84819 1.000000 17 O4 c 0.719000 * 0.485000 * 0.976000 * 0.84819 1.000000 18 O4 c 0.219000 * 0.515000 * 0.024000 * 0.84819 1.000000 19 O4 c 0.219000 * 0.515000 * 0.476000 * 0.84819 1.000000 20 O4 c 0.719000 * 0.485000 * 0.524000 * 0.84819 1.000000 21 O1 s 0.910000 * 0.746000 * 0.250000 * -2.84819 1.000000 22 O1 s 0.410000 * 0.254000 * 0.750000 * -2.84819 1.000000 23 O2 s 0.172000 * 0.031000 * 0.027000 * -2.84819 1.000000 24 O2 s 0.672000 * 0.969000 * 0.973000 * -2.84819 1.000000 25 O2 s 0.672000 * 0.969000 * 0.527000 * -2.84819 1.000000 26 O2 s 0.172000 * 0.031000 * 0.473000 * -2.84819 1.000000 27 O3 s 0.006000 * 0.757000 * 0.750000 * -2.84819 1.000000 28 O3 s 0.506000 * 0.243000 * 0.250000 * -2.84819 1.000000 29 O4 s 0.719000 * 0.485000 * 0.976000 * -2.84819 1.000000 30 O4 s 0.219000 * 0.515000 * 0.024000 * -2.84819 1.000000 31 O4 s 0.219000 * 0.515000 * 0.476000 * -2.84819 1.000000 32 O4 s 0.719000 * 0.485000 * 0.524000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * Input for Configuration = 3 : Ca0.75Sr0.25TiO3 * ******************************************************************************** Formula = Ca3SrTi4O12 Number of irreducible atoms/shells = 36 Total number atoms/shells = 36 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.470000 0.000000 0.000000 0.000000 5.470000 0.000000 0.000000 0.000000 7.730000 Cell parameters (Angstroms/Degrees): a = 5.4700 alpha = 90.0000 b = 5.4700 beta = 90.0000 c = 7.7300 gamma = 90.0000 Initial cell volume = 231.288557 Angs**3 Shrinking factors = 2 2 2 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ca c 0.950000 * 0.263000 * 0.250000 2.00000 0.750000 2 Ca c 0.450000 * 0.737000 * 0.750000 * 2.00000 0.750000 3 Sr c 0.950000 0.263000 0.250000 2.00000 0.250000 4 Sr c 0.450000 0.737000 0.750000 2.00000 0.250000 5 Ca c 0.446000 * 0.760000 * 0.250000 * 2.00000 0.750000 6 Ca c 0.946000 * 0.240000 * 0.750000 * 2.00000 0.750000 7 Sr c 0.446000 0.760000 0.250000 2.00000 0.250000 8 Sr c 0.946000 0.240000 0.750000 2.00000 0.250000 9 Ti c 0.965000 * 0.749000 * 0.999000 * 4.00000 1.000000 10 Ti c 0.465000 * 0.251000 * 0.001000 * 4.00000 1.000000 11 Ti c 0.465000 * 0.251000 * 0.499000 * 4.00000 1.000000 12 Ti c 0.965000 * 0.749000 * 0.501000 * 4.00000 1.000000 13 O1 c 0.910000 * 0.746000 * 0.250000 * 0.84819 1.000000 14 O1 c 0.410000 * 0.254000 * 0.750000 * 0.84819 1.000000 15 O2 c 0.172000 * 0.031000 * 0.027000 * 0.84819 1.000000 16 O2 c 0.672000 * 0.969000 * 0.973000 * 0.84819 1.000000 17 O2 c 0.672000 * 0.969000 * 0.527000 * 0.84819 1.000000 18 O2 c 0.172000 * 0.031000 * 0.473000 * 0.84819 1.000000 19 O3 c 0.006000 * 0.757000 * 0.750000 * 0.84819 1.000000 20 O3 c 0.506000 * 0.243000 * 0.250000 * 0.84819 1.000000 21 O4 c 0.719000 * 0.485000 * 0.976000 * 0.84819 1.000000 22 O4 c 0.219000 * 0.515000 * 0.024000 * 0.84819 1.000000 23 O4 c 0.219000 * 0.515000 * 0.476000 * 0.84819 1.000000 24 O4 c 0.719000 * 0.485000 * 0.524000 * 0.84819 1.000000 25 O1 s 0.910000 * 0.746000 * 0.250000 * -2.84819 1.000000 26 O1 s 0.410000 * 0.254000 * 0.750000 * -2.84819 1.000000 27 O2 s 0.172000 * 0.031000 * 0.027000 * -2.84819 1.000000 28 O2 s 0.672000 * 0.969000 * 0.973000 * -2.84819 1.000000 29 O2 s 0.672000 * 0.969000 * 0.527000 * -2.84819 1.000000 30 O2 s 0.172000 * 0.031000 * 0.473000 * -2.84819 1.000000 31 O3 s 0.006000 * 0.757000 * 0.750000 * -2.84819 1.000000 32 O3 s 0.506000 * 0.243000 * 0.250000 * -2.84819 1.000000 33 O4 s 0.719000 * 0.485000 * 0.976000 * -2.84819 1.000000 34 O4 s 0.219000 * 0.515000 * 0.024000 * -2.84819 1.000000 35 O4 s 0.219000 * 0.515000 * 0.476000 * -2.84819 1.000000 36 O4 s 0.719000 * 0.485000 * 0.524000 * -2.84819 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 1 x 3 x 1.00000 0.0000 2 1 y 3 y 1.00000 0.0000 3 1 z 3 z 1.00000 0.0000 4 2 x 4 x 1.00000 0.0000 5 2 y 4 y 1.00000 0.0000 6 2 z 4 z 1.00000 0.0000 7 5 x 7 x 1.00000 0.0000 8 5 y 7 y 1.00000 0.0000 9 5 z 7 z 1.00000 0.0000 10 6 x 8 x 1.00000 0.0000 11 6 y 8 y 1.00000 0.0000 12 6 z 8 z 1.00000 0.0000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * Input for Configuration = 4 : CaTiO3 * ******************************************************************************** Formula = Ca4Ti4O12 Number of irreducible atoms/shells = 32 Total number atoms/shells = 32 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 5.378500 0.000000 0.000000 0.000000 5.441900 0.000000 0.000000 0.000000 7.640000 Cell parameters (Angstroms/Degrees): a = 5.3785 alpha = 90.0000 b = 5.4419 beta = 90.0000 c = 7.6400 gamma = 90.0000 Initial cell volume = 223.617140 Angs**3 Shrinking factors = 2 2 2 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ca c 0.993000 0.033000 0.250000 2.00000 1.000000 2 Ca c 0.493000 * 0.467000 * 0.750000 * 2.00000 1.000000 3 Ca c 0.507000 * 0.533000 * 0.250000 * 2.00000 1.000000 4 Ca c 0.007000 * 0.967000 * 0.750000 * 2.00000 1.000000 5 Ti c 0.000000 * 0.500000 * 0.000000 * 4.00000 1.000000 6 Ti c 0.500000 * 0.000000 * 0.000000 * 4.00000 1.000000 7 Ti c 0.500000 * 0.000000 * 0.500000 * 4.00000 1.000000 8 Ti c 0.000000 * 0.500000 * 0.500000 * 4.00000 1.000000 9 O1 c 0.072000 * 0.489000 * 0.250000 * 0.84819 1.000000 10 O1 c 0.572000 * 0.011000 * 0.750000 * 0.84819 1.000000 11 O1 c 0.428000 * 0.989000 * 0.250000 * 0.84819 1.000000 12 O1 c 0.928000 * 0.511000 * 0.750000 * 0.84819 1.000000 13 O2 c 0.717000 * 0.284000 * 0.035000 * 0.84819 1.000000 14 O2 c 0.217000 * 0.216000 * 0.965000 * 0.84819 1.000000 15 O2 c 0.783000 * 0.784000 * 0.465000 * 0.84819 1.000000 16 O2 c 0.283000 * 0.716000 * 0.535000 * 0.84819 1.000000 17 O2 c 0.283000 * 0.716000 * 0.965000 * 0.84819 1.000000 18 O2 c 0.783000 * 0.784000 * 0.035000 * 0.84819 1.000000 19 O2 c 0.217000 * 0.216000 * 0.535000 * 0.84819 1.000000 20 O2 c 0.717000 * 0.284000 * 0.465000 * 0.84819 1.000000 21 O1 s 0.072000 * 0.489000 * 0.250000 * -2.84819 1.000000 22 O1 s 0.572000 * 0.011000 * 0.750000 * -2.84819 1.000000 23 O1 s 0.428000 * 0.989000 * 0.250000 * -2.84819 1.000000 24 O1 s 0.928000 * 0.511000 * 0.750000 * -2.84819 1.000000 25 O2 s 0.717000 * 0.284000 * 0.035000 * -2.84819 1.000000 26 O2 s 0.217000 * 0.216000 * 0.965000 * -2.84819 1.000000 27 O2 s 0.783000 * 0.784000 * 0.465000 * -2.84819 1.000000 28 O2 s 0.283000 * 0.716000 * 0.535000 * -2.84819 1.000000 29 O2 s 0.283000 * 0.716000 * 0.965000 * -2.84819 1.000000 30 O2 s 0.783000 * 0.784000 * 0.035000 * -2.84819 1.000000 31 O2 s 0.217000 * 0.216000 * 0.535000 * -2.84819 1.000000 32 O2 s 0.717000 * 0.284000 * 0.465000 * -2.84819 1.000000 -------------------------------------------------------------------------------- PDF uses Gamma centred Brillouin zone with no symmetry reduction ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Sr Core 38 87.62 2.000000 1.120 0.000 1.670 Ca Core 20 40.08 2.000000 0.990 0.000 2.750 Ti Core 22 47.88 4.000000 1.470 0.000 2.190 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Species output for PDF data: -------------------------------------------------------------------------------- Species Type bbar sigma_inc sigma_coh (Angs) (Angs^2) (Angs^2) -------------------------------------------------------------------------------- Sr Core 0.7020E-04 0.5724E-09 0.6193E-07 Ca Core 0.4760E-04 0.4276E-09 0.2847E-07 Ti Core -.3438E-04 0.2865E-07 0.1485E-07 O Core 0.5803E-04 0.2987E-11 0.4232E-07 O Shell 0.5803E-04 0.2987E-11 0.4232E-07 -------------------------------------------------------------------------------- ******************************************************************************** * PDF Input Settings * ******************************************************************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ADVICE : 'pdf all' option acts on all configurations !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************** * PDF parameters for each configuration * * Configuration 1 ******************************************************************************** Pair Distribution Function to be calculated up to 6.0000 A 300 rbins to be used. ******************************************************************************** * Configuration 2 ******************************************************************************** Pair Distribution Function to be calculated up to 6.0000 A 300 rbins to be used. ******************************************************************************** * Configuration 3 ******************************************************************************** Pair Distribution Function to be calculated up to 6.0000 A 300 rbins to be used. ******************************************************************************** * Configuration 4 ******************************************************************************** Pair Distribution Function to be calculated up to 6.0000 A 300 rbins to be used. ******************************************************************************** Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Sr c O s Buckingham 0.133E+05 0.240 0.00 0.00 0.000 10.000 Ti c O s Buckingham 0.253E+04 0.289 0.00 0.00 0.000 10.000 O s O s Buckingham 0.482E+06 0.149 27.9 0.00 0.000 10.000 Ca c O s Buckingham 0.227E+04 0.299 0.00 0.00 0.000 10.000 O c O s Spring (c-s) 58.2 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example47.gin | tee ./example47.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * eckart - remove rotation/translation from vibrations of molecules * * eigenvectors - output phonon eigenvectors * * intensity - calculate phonon eigenvectors and estimate IR intensities * * molecule - molecule option activated, Coulomb subtract within molecule * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:41.22 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OH2 Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 O2 c 0.2000 0.0000 0.0000 0.00000 1.000000 2 H2 c 0.8000 * 0.6000 * 0.3000 * 0.00000 1.000000 3 H2 c -0.8000 * 0.6000 * 0.1000 * 0.00000 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : O2 c 1 H2 c 2 H2 c 3 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O2 Core 8 16.00 0.000000 0.730 0.000 1.360 H2 Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H2 c O2 c Harmonic 45.9 1.01 0.00 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- O2 c H2 c H2 c 3.291 0.0000 0.0000 113.240 Bonded -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example48.gin | tee ./example48.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * conp - constant pressure calculation * * molecule - molecule option activated, Coulomb subtract within molecule * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * Example of fitting to the eigenvectors from an ab initio * * calculation on water at the M06/6-31+G** level. * ******************************************************************************** Job Started at 16:41.34 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OH2 Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.0000 0.0000 0.1160 0.00000 1.000000 2 H c -0.7660 * 0.0000 * -0.4651 * 0.00000 1.000000 3 H c 0.7660 * 0.0000 * -0.4641 * 0.00000 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : O c 1 H c 2 H c 3 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 0.000000 0.730 0.000 1.360 H Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H c O c Harmonic 5.93 1.01 0.00 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- O c H c H c 33.26 0.0000 0.0000 113.240 Bonded -------------------------------------------------------------------------------- Number of variables = 4 Number of observables = 8 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Mode 1609.540000 0.1000 1 1 1 2 Mode 3871.900000 0.1000 1 2 1 3 Derivative 0.000000 1.0000 2 x 1 4 Derivative 0.000000 1.0000 2 y 1 5 Derivative 0.000000 1.0000 2 z 1 6 Derivative 0.000000 1.0000 3 x 1 7 Derivative 0.000000 1.0000 3 y 1 8 Derivative 0.000000 1.0000 3 z 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 5.930000 Harmonic k2 2 1.012000 Harmonic r0 3 33.261360 Three-body cnst 1 4 113.240000 Three-body angl 1 -------------------------------------------------------------------------------- Symmetry not used for fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Dumpfile to be written after every cycle Start of fitting : Cycle: 0 Sum sqs: 1553526.599906 Gnorm:1533357.372871 CPU: 0.285 ** Hessian calculated ** 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 ** Hessian calculated ** 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 ** Hessian calculated ** **** No lower sum of squares could be found **** Final sum of squares = 1062.919677 Final gradient norm = 2545987367.516313 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 31.054847 Harmonic k2 2 448.127869 Harmonic r0 3 **************** Three-body cnst 1 4 -282.202702 Three-body angl 1 -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 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 4 Derivative 0.00000 0.00000 0.00000 5 Derivative 0.00000 -14.95377 223.61517 6 Derivative 0.00000 -17.48161 305.60656 7 Derivative 0.00000 0.00000 0.00000 8 Derivative 0.00000 -14.96744 224.02428 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 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 4 Derivative 0.00000 0.00000 0.00000 5 Derivative 0.00000 -3.45160 -14.95377 6 Derivative 0.00000 -2.99666 -17.48161 7 Derivative 0.00000 0.00000 0.00000 8 Derivative 0.00000 -3.45421 -14.96744 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H c O c Harmonic 33.1 1.11 0.00 0.00 0.000 1 Bond -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- O c H c H c 16.62 0.0000 0.0000 180.138 Bonded -------------------------------------------------------------------------------- Total time to end of fitting = 2.3373 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.72242721 eV Three-body potentials = 14.03894326 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 14.76137047 eV -------------------------------------------------------------------------------- Total lattice energy = 1424.2466 kJ/mol -------------------------------------------------------------------------------- Peak dynamic memory used = 0.47 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0538 Calculation of three-body energy and derivatives 0.0885 Calculation of molecules and connectivity 0.0041 Calculation of phonons 0.3928 Calculation of scattering 0.0000 Sum of squares for fitting 0.0189 Global summation overhead 0.6683 -------------------------------------------------------------------------------- Total CPU time 2.3381 -------------------------------------------------------------------------------- Dump file written as example48.res Job Finished at 16:41.36 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example49.gin | tee ./example49.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * potential - calculate electrostatic site potentials * * molmec - molecule option activated, Coulomb subtract 1-2/1-3 terms * * noautobond - do not compute bonds based on covalent radii * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:41.49 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = H10C8 Number of irreducible atoms/shells = 18 Total number atoms/shells = 18 Dimensionality = 0 : Cluster Charge on cluster = -0.001000 Initial cluster dipoles : x = -0.044419 e.Angs y = -0.027827 e.Angs z = -0.046289 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 H1 c 0.0000 * 0.0000 * 0.0000 * 0.08300 1.000000 2 C1 c 1.1187 * 0.0000 * 0.0000 * -0.17900 1.000000 3 H1 c 1.4700 * 1.0608 * 0.0000 * 0.08000 1.000000 4 H1 c 1.4667 * -0.4848 * -0.9467 * 0.08500 1.000000 5 C2 c 1.6365 * -0.7425 * 1.1721 * -0.06700 1.000000 6 C2 c 1.1899 -2.0445 1.4255 -0.13300 1.000000 7 C2 c 1.6886 * -2.7575 * 2.5192 * -0.06600 1.000000 8 C2 c 2.6299 * -2.1690 * 3.3642 * -0.13400 1.000000 9 C2 c 3.0739 * -0.8704 * 3.1194 * -0.12400 1.000000 10 C2 c 2.5815 * -0.1575 * 2.0254 * -0.13500 1.000000 11 H1 c 0.4431 * -2.5061 * 0.7635 * 0.13100 1.000000 12 H1 c 3.8132 * -0.4033 * 3.7859 * 0.13000 1.000000 13 H1 c 2.9310 * 0.8662 * 1.8296 * 0.13000 1.000000 14 H1 c 3.0286 * -2.7323 * 4.2208 * 0.13000 1.000000 15 C1 c 1.2042 * -4.1356 * 2.7731 * -0.18000 1.000000 16 H1 c 1.4099 * -4.7892 * 1.8892 * 0.08400 1.000000 17 H1 c 0.1005 * -4.1313 * 2.9544 * 0.08400 1.000000 18 H1 c 1.7043 * -4.5845 * 3.6643 * 0.08000 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : H1 c 1 C1 c 2 H1 c 3 H1 c 4 C2 c 5 : C2 c 6 C2 c 7 C2 c 8 C2 c 9 C2 c 10 : H1 c 11 H1 c 12 H1 c 13 H1 c 14 C1 c 15 : H1 c 16 H1 c 17 H1 c 18 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C1 Core 6 12.01 0.000000 0.770 0.000 1.530 C_3 C2 Core 6 12.01 0.000000 0.770 0.000 1.530 C_R H1 Core 1 1.01 0.000000 0.370 0.000 1.080 H_ -------------------------------------------------------------------------------- Universal Force Field (UFF) species output: -------------------------------------------------------------------------------- Species Type Radius Theta Distance Energy Zeta Zeff (Ang) (degrees) (Ang) (eV) (e) -------------------------------------------------------------------------------- H1 Core 0.3540 180.000 2.8860 0.0019 12.0000 0.7120 C1 Core 0.7570 109.471 3.8510 0.0046 12.7300 1.9120 C2 Core 0.7290 120.000 3.8510 0.0046 12.7300 1.9120 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C1 c C1 c Lennard 12 6 0.484E+05 29.7 0.00 0.00 3Bond 10.000 C1 c C2 c Lennard 12 6 0.484E+05 29.7 0.00 0.00 3Bond 10.000 H1 c C1 c Lennard 12 6 0.555E+04 8.09 0.00 0.00 3Bond 10.000 C2 c C2 c Lennard 12 6 0.484E+05 29.7 0.00 0.00 3Bond 10.000 H1 c C2 c Lennard 12 6 0.555E+04 8.09 0.00 0.00 3Bond 10.000 H1 c H1 c Lennard 12 6 637. 2.20 0.00 0.00 3Bond 10.000 -------------------------------------------------------------------------------- Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- C1 c C1 c Harmonic 30.3 1.51 0.00 0.00 0.000 1 Bond single cyc C1 c C2 c Harmonic 32.1 1.49 0.00 0.00 0.000 1 Bond single cyc H1 c C1 c Harmonic 28.7 1.11 0.00 0.00 0.000 1 Bond single cyc C2 c C2 c Harmonic 34.0 1.46 0.00 0.00 0.000 1 Bond single cyc H1 c C2 c Harmonic 31.0 1.08 0.00 0.00 0.000 1 Bond single cyc H1 c H1 c Harmonic 41.1 0.708 0.00 0.00 0.000 1 Bond single cyc C2 c C2 c Harmonic 40.1 1.38 0.00 0.00 0.000 1 Bond resonant cyc -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Linear-threebody form: -------------------------------------------------------------------------------- Atom Type Atom Type Atom Type Force Const n Cutoff Cutoff Cutoff 1 2 3 (eV) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C2 c C1 c C1 c 0.857601 3 Bonded C2 c C1 c C2 c 0.882200 3 Bonded C2 c H1 c C1 c 0.479647 3 Bonded C2 c C2 c C2 c 0.907965 3 Bonded C2 c H1 c C2 c 0.497521 3 Bonded C2 c H1 c H1 c 0.308564 3 Bonded H1 c C1 c C1 c 9.63830 1 Bonded H1 c C1 c C2 c 10.0124 1 Bonded H1 c H1 c C1 c 6.53124 1 Bonded H1 c C2 c C2 c 10.4060 1 Bonded H1 c H1 c C2 c 6.84247 1 Bonded H1 c H1 c H1 c 5.14222 1 Bonded C2 c C2 c C2 c 1.07252 3 Bonded C2 c C1 c C2 c 0.955339 3 Bonded C2 c C2 c C2 c 0.984693 3 Bonded C2 c H1 c C2 c 0.552068 3 Bonded -------------------------------------------------------------------------------- UFF non-linear threebody form: -------------------------------------------------------------------------------- Atom Type Atom Type Atom Type Force Const Theta0 Cutoff Cutoff Cutoff 1 2 3 (eV) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C1 c C1 c C1 c 9.28890 109.47 Bonded C1 c C1 c C2 c 9.54986 109.47 Bonded C1 c H1 c C1 c 5.08732 109.47 Bonded C1 c C2 c C2 c 9.82393 109.47 Bonded C1 c H1 c C2 c 5.28065 109.47 Bonded C1 c H1 c H1 c 3.27386 109.47 Bonded -------------------------------------------------------------------------------- Intramolecular Four-body potentials : UFF out of plane potentials: -------------------------------------------------------------------------------- Atom Types K C0/C1/C2 Cutoffs 1 2 3 4 (eV) 1-2 1-3 1-4 -------------------------------------------------------------------------------- C2 c X c X c X c 0.260187 1.0000 Bonded -1.0000 0.0000 -------------------------------------------------------------------------------- UFF4 form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- X c C1 c C1 c X c .91889E-01 3 180.00 Bonded single C1 c C2 c C1 c X c .86729E-01 3 180.00 Bonded single C2 c C2 c C1 c X c .43364E-01 6 0.00 Bonded single H1 c C2 c C1 c X c .86729E-01 3 180.00 Bonded single X c C2 c C2 c X c .43364 2 180.00 Bonded single X c C2 c C2 c X c 1.1686 2 180.00 Bonded resonant -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example4.gin | tee ./example4.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * optimise - perform optimisation run after fitting * * conp - constant pressure calculation * * simultaneous - relax shell positions and radii during fitting * * compare - compare initial and final structures * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:42.01 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = La2O3 Number of irreducible atoms/shells = 6 Total number atoms/shells = 10 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : P -3 M 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 3.938000 0.000000 0.000000 -1.969000 3.410408 0.000000 0.000000 0.000000 6.128000 Cell parameters (Angstroms/Degrees): a = 3.9380 alpha = 90.0000 b = 3.9380 beta = 90.0000 c = 6.1280 gamma = 120.0000 Initial cell volume = 82.300185 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 La c 0.333333 0.666667 0.245000 * 9.00000 1.000000 2 O c 0.000000 0.000000 0.000000 0.50000 1.000000 3 O c 0.333333 0.666667 0.645000 * 0.50000 1.000000 4 La s 0.333333 0.666667 0.245000 * -6.00000 1.000000 5 O s 0.000000 0.000000 0.000000 -2.50000 1.000000 6 O s 0.333333 0.666667 0.645000 * -2.50000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- La Core 57 138.91 9.000000 1.870 0.000 2.790 La Shell 57 0.00 -6.000000 1.870 0.000 2.790 O Core 8 16.00 0.500000 0.730 0.000 1.360 O Shell 8 0.00 -2.500000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s La s Buckingham 0.570E+04 0.299 38.9 0.00 0.000 24.000 O s O s Buckingham 577. 0.335 0.00 0.00 0.000 20.000 La s La s Buckingham 0.858E+05 0.220 6.86 0.00 0.000 20.000 La c La s Spring (c-s) 460. 0.00 0.00 0.00 0.000 1.000 O c O s Spring (c-s) 27.0 0.00 0.00 0.00 0.000 1.000 -------------------------------------------------------------------------------- Number of variables = 3 Number of observables = 6 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Derivative 0.000000 1.0000 a 1 2 Derivative 0.000000 1.0000 c 1 3 Derivative 0.000000 1.0000 1 z 1 4 Derivative 0.000000 1.0000 3 z 1 5 Derivative 0.000000 1.0000 4 z 1 6 Derivative 0.000000 1.0000 6 z 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 0.298850 Buckingham rho 2 0.245000 Shell position 1 4 z 3 0.645000 Shell position 1 6 z -------------------------------------------------------------------------------- Symmetry constraints used for fitting Simultaneous optimisation will be performed during fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Start of fitting : Cycle: 0 Sum sqs: 186796.127186 Gnorm:************** CPU: 0.153 ** Hessian calculated ** 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 **** Fit completed successfully **** Final sum of squares = 44.966749 Final gradient norm = 1.285917 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 0.298850 0.300021 Buckingham rho 2 0.245000 0.237567 Shell position 1 4 z 3 0.645000 0.643176 Shell position 1 6 z -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 -0.045886 Buckingham rho 2 -1.110939 Shell position 1 4 z 3 0.645981 Shell position 1 6 z -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Derivative 0.00000 -1.10398 1.21878 2 Derivative 0.00000 1.24000 1.53760 3 Derivative 0.00000 -2.02941 4.11849 4 Derivative 0.00000 4.46291 19.91758 5 Derivative 0.00000 -1.60180 2.56577 6 Derivative 0.00000 3.95076 15.60853 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Derivative 0.00000 -0.94380 -1.10398 2 Derivative 0.00000 -1.81485 1.24000 3 Derivative 0.00000 -314.30330 -2.02941 4 Derivative 0.00000 9.06711 4.46291 5 Derivative 0.00000 294.80331 -1.60180 6 Derivative 0.00000 -40.78013 3.95076 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s La s Buckingham 0.570E+04 0.300 38.9 0.00 0.000 24.000 O s O s Buckingham 577. 0.335 0.00 0.00 0.000 20.000 La s La s Buckingham 0.858E+05 0.220 6.86 0.00 0.000 20.000 La c La s Spring (c-s) 460. 0.00 0.00 0.00 0.000 1.000 O c O s Spring (c-s) 27.0 0.00 0.00 0.00 0.000 1.000 -------------------------------------------------------------------------------- Total time to end of fitting = 0.1872 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 20.78146684 eV Monopole - monopole (real) = 855.30153101 eV Monopole - monopole (recip)= -1003.52073940 eV Monopole - monopole (total)= -148.21920840 eV Dispersion (real+recip) = -2.44102899 eV -------------------------------------------------------------------------------- Total lattice energy = -129.87877054 eV -------------------------------------------------------------------------------- Total lattice energy = -12531.3160 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 6 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Conjugate gradient optimiser to be used Start of bulk optimisation : 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 **** Optimisation achieved **** Final energy = -129.93581768 eV Final Gnorm = 0.00097472 Components of energy : -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total lattice energy = -129.93581768 eV -------------------------------------------------------------------------------- Total lattice energy = -12536.8202 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 La c 0.333333 0.666667 0.248463 0.000000 2 O c 0.000000 0.000000 0.000000 0.000000 3 O c 0.333333 0.666667 0.634374 0.000000 4 La s 0.333333 0.666667 0.239709 0.000000 5 O s 0.000000 0.000000 0.000000 0.000000 6 O s 0.333333 0.666667 0.633081 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 3.948615 0.000000 0.000000 -1.974308 3.419601 0.000000 0.000000 0.000000 6.087062 Final cell parameters and derivatives : -------------------------------------------------------------------------------- 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 alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 82.191702 Angs**3 Density of cell = 6.582726 g/cm**3 Non-primitive cell volume = 82.191702 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 La c 0.000000 0.000000 0.001136 0.000000 2 O c 0.000000 0.000000 0.000000 0.000000 3 O c 0.000000 0.000000 -0.002134 0.000000 4 La s 0.000000 0.000000 0.000807 0.000000 5 O s 0.000000 0.000000 0.000000 0.000000 6 O s 0.000000 0.000000 0.001447 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.002134 0.000000 -------------------------------------------------------------------------------- Comparison of initial and final structures : -------------------------------------------------------------------------------- Parameter Initial value Final value Difference Units Percent -------------------------------------------------------------------------------- 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 alpha 90.000000 90.000000 0.000000 Degrees 0.00 beta 90.000000 90.000000 0.000000 Degrees 0.00 gamma 120.000000 120.000000 0.000000 Degrees 0.00 1 x 0.333333 0.333333 0.000000 Fractional 0.00 1 y 0.666667 0.666667 0.000000 Fractional 0.00 1 z 0.245000 0.248463 0.003463 Fractional 1.41 2 x 0.000000 0.000000 0.000000 Fractional 0.00 2 y 0.000000 0.000000 0.000000 Fractional 0.00 2 z 0.000000 0.000000 0.000000 Fractional 0.00 3 x 0.333333 0.333333 0.000000 Fractional 0.00 3 y 0.666667 0.666667 0.000000 Fractional 0.00 3 z 0.645000 0.634374 0.010626 Fractional 1.65 4 x 0.333333 0.333333 0.000000 Fractional 0.00 4 y 0.666667 0.666667 0.000000 Fractional 0.00 4 z 0.237567 0.239709 0.002142 Fractional 0.90 5 x 0.000000 0.000000 0.000000 Fractional 0.00 5 y 0.000000 0.000000 0.000000 Fractional 0.00 5 z 0.000000 0.000000 0.000000 Fractional 0.00 6 x 0.333333 0.333333 0.000000 Fractional 0.00 6 y 0.666667 0.666667 0.000000 Fractional 0.00 6 z 0.643176 0.633081 0.010095 Fractional 1.57 -------------------------------------------------------------------------------- Time to end of optimisation = 0.2344 seconds Peak dynamic memory used = 0.50 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total CPU time 0.2347 -------------------------------------------------------------------------------- Dump file written as example4.grs Job Finished at 16:42.01 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example50.gin | tee ./example50.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conv - constant volume calculation * * molmec - molecule option activated, Coulomb subtract 1-2/1-3 terms * * noautobond - do not compute bonds based on covalent radii * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * GULP calculation from Materials Studio for ACBUOL * ******************************************************************************** Job Started at 16:42.13 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : ACBUOL * ******************************************************************************** Formula = C18O4H29N2 Number of irreducible atoms/shells = 53 Total number atoms/shells = 53 Dimensionality = 0 : Cluster Charge on cluster = 0.000030 Initial cluster dipoles : x = 0.155620 e.Angs y = -1.376463 e.Angs z = 0.502028 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 C1 c -5.2357 3.0275 5.2812 0.27339 1.000000 2 C1 c -6.3094 * 3.9713 * 5.2575 * 0.04267 1.000000 3 C1 c -7.2937 * 3.8203 * 4.2392 * -0.05873 1.000000 4 C1 c -7.2366 * 2.7994 * 3.2641 * 0.13654 1.000000 5 C1 c -6.1922 * 1.8638 * 3.3419 * -0.14907 1.000000 6 C1 c -5.2055 * 1.9795 * 4.3299 * -0.12829 1.000000 7 O1 c -4.2360 * 3.1266 * 6.2099 * -0.60778 1.000000 8 C2 c -3.0389 * 2.3415 * 6.3603 * 0.02382 1.000000 9 C2 c -2.1336 * 2.8626 * 7.5038 * 0.10742 1.000000 10 O2 c -1.7994 * 4.2289 * 7.2627 * -0.68397 1.000000 11 C2 c -2.7625 * 2.6996 * 8.9105 * -0.17398 1.000000 12 H1 c -3.6919 * 3.2655 * 8.9579 * 0.17973 1.000000 13 N1 c -1.8221 * 3.1768 * 9.9512 * -0.66012 1.000000 14 C2 c -2.2828 * 3.1059 * 11.3624 * -0.07873 1.000000 15 C2 c -1.0383 * 3.1604 * 12.2830 * -0.40790 1.000000 16 C2 c -3.2716 * 4.2518 * 11.7045 * -0.38513 1.000000 17 C1 c -6.4528 * 5.0508 * 6.1784 * 0.32024 1.000000 18 O3 c -7.5138 * 5.7234 * 6.2016 * -0.50415 1.000000 19 C2 c -5.4344 * 5.4969 * 7.1552 * -0.28882 1.000000 20 N2 c -8.1386 * 2.6326 * 2.2618 * -0.51175 1.000000 21 C1 c -8.8616 * 3.5756 * 1.6058 * 0.46140 1.000000 22 O3 c -8.7226 * 4.8034 * 1.8193 * -0.48124 1.000000 23 C2 c -9.8250 * 3.1586 * 0.5628 * -0.19374 1.000000 24 C2 c -11.2934 * 3.5498 * 0.8802 * -0.29080 1.000000 25 C2 c -11.8693 * 2.8549 * 2.1357 * -0.42769 1.000000 26 H1 c -8.0860 * 4.4627 * 4.2036 * 0.20842 1.000000 27 H1 c -6.1350 * 1.0938 * 2.6694 * 0.12009 1.000000 28 H1 c -4.4585 * 1.2836 * 4.3412 * 0.10726 1.000000 29 H1 c -3.3049 * 1.2993 * 6.5534 * 0.08165 1.000000 30 H1 c -2.4717 * 2.3857 * 5.4266 * 0.14347 1.000000 31 H1 c -1.2006 * 2.2921 * 7.4795 * 0.14406 1.000000 32 H2 c -2.6504 * 4.7119 * 7.3055 * 0.35871 1.000000 33 H1 c -2.9879 * 1.6446 * 9.0850 * 0.12043 1.000000 34 H2 c -0.9722 * 2.6138 * 9.8709 * 0.24907 1.000000 35 H2 c -1.5722 * 4.1463 * 9.7444 * 0.29999 1.000000 36 H1 c -2.7805 * 2.1473 * 11.5407 * 0.18497 1.000000 37 H1 c -0.3627 * 2.3346 * 12.0503 * 0.13308 1.000000 38 H1 c -0.4994 * 4.1007 * 12.1469 * 0.15796 1.000000 39 H1 c -1.3340 * 3.0735 * 13.3308 * 0.13407 1.000000 40 H1 c -2.8201 * 5.2225 * 11.4899 * 0.15263 1.000000 41 H1 c -3.5426 * 4.2171 * 12.7617 * 0.13144 1.000000 42 H1 c -4.1877 * 4.1559 * 11.1208 * 0.13465 1.000000 43 H1 c -5.7436 * 6.4056 * 7.6782 * 0.14698 1.000000 44 H1 c -4.4957 * 5.7118 * 6.6435 * 0.12563 1.000000 45 H1 c -5.2820 * 4.7235 * 7.9059 * 0.11909 1.000000 46 H2 c -8.2585 * 1.7206 * 1.9524 * 0.20407 1.000000 47 H1 c -9.5324 * 3.6306 * -0.3786 * 0.12835 1.000000 48 H1 c -9.7758 * 2.0770 * 0.4088 * 0.09571 1.000000 49 H1 c -11.9146 * 3.2755 * 0.0232 * 0.14140 1.000000 50 H1 c -11.3677 * 4.6335 * 1.0059 * 0.19275 1.000000 51 H1 c -12.9155 * 3.1378 * 2.2661 * 0.14335 1.000000 52 H1 c -11.8123 * 1.7699 * 2.0293 * 0.14829 1.000000 53 H1 c -11.3161 * 3.1546 * 3.0277 * 0.17914 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : C1 c 1 C1 c 2 C1 c 3 C1 c 4 C1 c 5 : C1 c 6 O1 c 7 C2 c 8 C2 c 9 O2 c 10 : C2 c 11 H1 c 12 N1 c 13 C2 c 14 C2 c 15 : C2 c 16 C1 c 17 O3 c 18 C2 c 19 N2 c 20 : C1 c 21 O3 c 22 C2 c 23 C2 c 24 C2 c 25 : H1 c 26 H1 c 27 H1 c 28 H1 c 29 H1 c 30 : H1 c 31 H2 c 32 H1 c 33 H2 c 34 H2 c 35 : H1 c 36 H1 c 37 H1 c 38 H1 c 39 H1 c 40 : H1 c 41 H1 c 42 H1 c 43 H1 c 44 H1 c 45 : H2 c 46 H1 c 47 H1 c 48 H1 c 49 H1 c 50 : H1 c 51 H1 c 52 H1 c 53 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C2 Core 6 12.01 0.000000 0.770 0.000 1.530 C_3 C1 Core 6 12.01 0.000000 0.770 0.000 1.530 C_R H1 Core 1 1.01 0.000000 0.420 0.000 1.080 H_ H2 Core 1 1.01 0.000000 0.420 0.000 1.080 H___A N1 Core 7 14.01 0.000000 0.702 0.000 1.480 N_3 N2 Core 7 14.01 0.000000 0.702 0.000 1.480 N_R O3 Core 8 16.00 0.000000 0.800 0.000 1.360 O_2 O2 Core 8 16.00 0.000000 0.800 0.000 1.360 O_3 O1 Core 8 16.00 0.000000 0.800 0.000 1.360 O_R -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H1 c H1 c Lenn/es 12 6 0.659E-03 3.19 0.00 0.00 3Bond 12.500 H1 c H2 c Lenn/es 12 6 0.535E-04 3.19 0.00 0.00 3Bond 12.500 H2 c H2 c Lenn/es 12 6 0.434E-05 3.19 0.00 0.00 3Bond 12.500 H1 c C2 c Lenn/es 12 6 0.165E-02 3.55 0.00 0.00 3Bond 12.500 H2 c C2 c Lenn/es 12 6 0.134E-03 3.55 0.00 0.00 3Bond 12.500 C2 c C2 c Lenn/es 12 6 0.412E-02 3.90 0.00 0.00 3Bond 12.500 H1 c C1 c Lenn/es 12 6 0.165E-02 3.55 0.00 0.00 3Bond 12.500 H2 c C1 c Lenn/es 12 6 0.134E-03 3.55 0.00 0.00 3Bond 12.500 C1 c C2 c Lenn/es 12 6 0.412E-02 3.90 0.00 0.00 3Bond 12.500 C1 c C1 c Lenn/es 12 6 0.412E-02 3.90 0.00 0.00 3Bond 12.500 H1 c N1 c Lenn/es 12 6 0.149E-02 3.43 0.00 0.00 3Bond 12.500 H2 c N1 c Lenn/es 12 6 0.121E-03 3.43 0.00 0.00 3Bond 12.500 C2 c N1 c Lenn/es 12 6 0.372E-02 3.78 0.00 0.00 3Bond 12.500 C1 c N1 c Lenn/es 12 6 0.372E-02 3.78 0.00 0.00 3Bond 12.500 N1 c N1 c Lenn/es 12 6 0.336E-02 3.66 0.00 0.00 3Bond 12.500 H1 c N2 c Lenn/es 12 6 0.149E-02 3.43 0.00 0.00 3Bond 12.500 H2 c N2 c Lenn/es 12 6 0.121E-03 3.43 0.00 0.00 3Bond 12.500 C2 c N2 c Lenn/es 12 6 0.372E-02 3.78 0.00 0.00 3Bond 12.500 C1 c N2 c Lenn/es 12 6 0.372E-02 3.78 0.00 0.00 3Bond 12.500 N1 c N2 c Lenn/es 12 6 0.336E-02 3.66 0.00 0.00 3Bond 12.500 N2 c N2 c Lenn/es 12 6 0.336E-02 3.66 0.00 0.00 3Bond 12.500 H1 c O2 c Lenn/es 12 6 0.165E-02 3.30 0.00 0.00 3Bond 12.500 H2 c O2 c Lenn/es 12 6 0.134E-03 3.30 0.00 0.00 3Bond 12.500 C2 c O2 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 C1 c O2 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 N1 c O2 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 N2 c O2 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 O2 c O2 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 H1 c O1 c Lenn/es 12 6 0.165E-02 3.30 0.00 0.00 3Bond 12.500 H2 c O1 c Lenn/es 12 6 0.134E-03 3.30 0.00 0.00 3Bond 12.500 C2 c O1 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 C1 c O1 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 N1 c O1 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 N2 c O1 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 O1 c O2 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 O1 c O1 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 H1 c O3 c Lenn/es 12 6 0.165E-02 3.30 0.00 0.00 3Bond 12.500 H2 c O3 c Lenn/es 12 6 0.134E-03 3.30 0.00 0.00 3Bond 12.500 C2 c O3 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 C1 c O3 c Lenn/es 12 6 0.414E-02 3.65 0.00 0.00 3Bond 12.500 N1 c O3 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 N2 c O3 c Lenn/es 12 6 0.373E-02 3.53 0.00 0.00 3Bond 12.500 O2 c O3 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 O1 c O3 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 O3 c O3 c Lenn/es 12 6 0.415E-02 3.40 0.00 0.00 3Bond 12.500 -------------------------------------------------------------------------------- Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H1 c H1 c Harmonic 30.4 0.650 0.00 0.00 0.000 1 Bond H1 c H2 c Harmonic 30.4 0.650 0.00 0.00 0.000 1 Bond H2 c H2 c Harmonic 30.4 0.650 0.00 0.00 0.000 1 Bond H1 c C2 c Harmonic 30.4 1.09 0.00 0.00 0.000 1 Bond H2 c C2 c Harmonic 30.4 1.09 0.00 0.00 0.000 1 Bond C2 c C2 c Harmonic 30.4 1.53 0.00 0.00 0.000 1 Bond H1 c C1 c Harmonic 30.4 1.02 0.00 0.00 0.000 1 Bond H2 c C1 c Harmonic 30.4 1.02 0.00 0.00 0.000 1 Bond C1 c C2 c Harmonic 30.4 1.46 0.00 0.00 0.000 1 Bond C1 c C1 c Harmonic 45.5 1.39 0.00 0.00 0.000 1 Bond H1 c N1 c Harmonic 30.4 1.02 0.00 0.00 0.000 1 Bond H2 c N1 c Harmonic 30.4 1.02 0.00 0.00 0.000 1 Bond C2 c N1 c Harmonic 30.4 1.46 0.00 0.00 0.000 1 Bond C1 c N1 c Harmonic 30.4 1.39 0.00 0.00 0.000 1 Bond N1 c N1 c Harmonic 30.4 1.39 0.00 0.00 0.000 1 Bond H1 c N2 c Harmonic 30.4 0.970 0.00 0.00 0.000 1 Bond H2 c N2 c Harmonic 30.4 0.970 0.00 0.00 0.000 1 Bond C2 c N2 c Harmonic 30.4 1.41 0.00 0.00 0.000 1 Bond C1 c N2 c Harmonic 45.5 1.34 0.00 0.00 0.000 1 Bond N1 c N2 c Harmonic 30.4 1.34 0.00 0.00 0.000 1 Bond N2 c N2 c Harmonic 45.5 1.29 0.00 0.00 0.000 1 Bond H1 c O2 c Harmonic 30.4 0.980 0.00 0.00 0.000 1 Bond H2 c O2 c Harmonic 30.4 0.980 0.00 0.00 0.000 1 Bond C2 c O2 c Harmonic 30.4 1.42 0.00 0.00 0.000 1 Bond C1 c O2 c Harmonic 30.4 1.35 0.00 0.00 0.000 1 Bond N1 c O2 c Harmonic 30.4 1.35 0.00 0.00 0.000 1 Bond N2 c O2 c Harmonic 30.4 1.30 0.00 0.00 0.000 1 Bond O2 c O2 c Harmonic 30.4 1.31 0.00 0.00 0.000 1 Bond H1 c O3 c Harmonic 30.4 0.880 0.00 0.00 0.000 1 Bond H2 c O3 c Harmonic 30.4 0.880 0.00 0.00 0.000 1 Bond C2 c O3 c Harmonic 30.4 1.32 0.00 0.00 0.000 1 Bond C1 c O3 c Harmonic 60.7 1.25 0.00 0.00 0.000 1 Bond N1 c O3 c Harmonic 30.4 1.25 0.00 0.00 0.000 1 Bond N2 c O3 c Harmonic 60.7 1.20 0.00 0.00 0.000 1 Bond O2 c O3 c Harmonic 30.4 1.21 0.00 0.00 0.000 1 Bond O3 c O3 c Harmonic 60.7 1.11 0.00 0.00 0.000 1 Bond H1 c O1 c Harmonic 30.4 0.980 0.00 0.00 0.000 1 Bond H2 c O1 c Harmonic 30.4 0.980 0.00 0.00 0.000 1 Bond C2 c O1 c Harmonic 30.4 1.42 0.00 0.00 0.000 1 Bond C1 c O1 c Harmonic 45.5 1.35 0.00 0.00 0.000 1 Bond N1 c O1 c Harmonic 30.4 1.35 0.00 0.00 0.000 1 Bond N2 c O1 c Harmonic 45.5 1.30 0.00 0.00 0.000 1 Bond O1 c O2 c Harmonic 30.4 1.31 0.00 0.00 0.000 1 Bond O1 c O3 c Harmonic 60.7 1.21 0.00 0.00 0.000 1 Bond O1 c O1 c Harmonic 45.5 1.31 0.00 0.00 0.000 1 Bond -------------------------------------------------------------------------------- General Three-body potentials : Hydrogen-bond potential: -------------------------------------------------------------------------------- Atom Types m n p A B Cutoffs 1 2 3 (eV*Ang**m) (eV*Ang**n) 1-2 1-3 2-3 -------------------------------------------------------------------------------- H1 c N1 c N1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N1 c N2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N2 c N2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N1 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N2 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O2 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N1 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N2 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O2 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O3 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N1 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c N2 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O1 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O1 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H1 c O1 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c N1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c N2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N2 c N2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N2 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O2 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N2 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O2 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O3 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N1 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c N2 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O1 c O2 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O1 c O3 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 H2 c O1 c O1 c 12 10 4 162239.2702 25743.7520 0.000 0.000 0.000 3.000 3.000 5.000 -------------------------------------------------------------------------------- Intramolecular Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- C2 c X c X c 4.336 0.0000 0.0000 109.471 Bonded C1 c X c X c 4.336 0.0000 0.0000 120.000 Bonded N1 c X c X c 4.336 0.0000 0.0000 106.700 Bonded N2 c X c X c 4.336 0.0000 0.0000 120.000 Bonded O2 c X c X c 4.336 0.0000 0.0000 104.510 Bonded O3 c X c X c 4.336 0.0000 0.0000 120.000 Bonded O1 c X c X c 4.336 0.0000 0.0000 120.000 Bonded -------------------------------------------------------------------------------- Intramolecular Four-body potentials : Standard form: -------------------------------------------------------------------------------- Atom Types Force cst Sign Phase Phi0 Cutoffs 1 2 3 4 (eV) 1-2 2-3 3-4 4-1 -------------------------------------------------------------------------------- X c C2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C2 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c C1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c C1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c C1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c C1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c C1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c C1 c C1 c X c 0.5421 - 2 0.00 Bonded single X c N1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C2 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c C1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c C1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c C1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c C1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c C1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c N1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C2 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c N2 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c N2 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c N2 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c N2 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c N2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c N2 c C1 c X c 0.5421 - 2 0.00 Bonded single C2 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c N2 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c N2 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c N2 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c N2 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c N2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c N2 c N2 c X c 0.5421 - 2 0.00 Bonded single X c O2 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c O2 c C1 c X c 0.4336E-01 - 2 0.00 Bonded single X c O2 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c O2 c N2 c X c 0.4336E-01 - 2 0.00 Bonded single X c O2 c O2 c X c 0.4336E-01 - 2 180.00 Bonded single C2 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c O1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c O1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c O1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c O1 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c O1 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c O1 c C1 c X c 0.5421 - 2 0.00 Bonded single C2 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c O1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c O1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c O1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c O1 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c O1 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c O1 c N2 c X c 0.5421 - 2 0.00 Bonded single X c O1 c O2 c X c 0.4336E-01 - 2 0.00 Bonded single X c O1 c O1 c X c 0.5421 - 2 0.00 Bonded single C2 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c O3 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c O3 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c O3 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c O3 c C2 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c O3 c C2 c X c 0.4336E-01 - 3 180.00 Bonded single X c O3 c C1 c X c 0.5421 - 2 0.00 Bonded single C2 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single C1 c O3 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single N1 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single N2 c O3 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O2 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single O1 c O3 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single O3 c O3 c N1 c X c 0.2168E-01 - 6 0.00 Bonded single H1 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single H2 c O3 c N1 c X c 0.4336E-01 - 3 180.00 Bonded single X c O3 c N2 c X c 0.5421 - 2 0.00 Bonded single X c O3 c O2 c X c 0.4336E-01 - 2 0.00 Bonded single X c O3 c O1 c X c 0.5421 - 2 0.00 Bonded single X c O3 c O3 c X c 0.1084 - 2 0.00 Bonded single X c C1 c C1 c X c 0.5421 - 2 0.00 Bonded double X c N2 c C1 c X c 0.5421 - 2 0.00 Bonded double X c N2 c N2 c X c 0.5421 - 2 0.00 Bonded double X c O1 c C1 c X c 0.5421 - 2 0.00 Bonded double X c O1 c N2 c X c 0.5421 - 2 0.00 Bonded double X c O1 c O1 c X c 0.5421 - 2 0.00 Bonded double X c O3 c C1 c X c 0.5421 - 2 0.00 Bonded double X c O3 c N2 c X c 0.5421 - 2 0.00 Bonded double X c O3 c O1 c X c 0.5421 - 2 0.00 Bonded double X c O3 c O3 c X c 0.9757 - 2 0.00 Bonded double X c C1 c C1 c X c 0.5421 - 2 0.00 Bonded resonant X c N2 c C1 c X c 0.5421 - 2 0.00 Bonded resonant X c N2 c N2 c X c 0.5421 - 2 0.00 Bonded resonant X c O1 c C1 c X c 0.5421 - 2 0.00 Bonded resonant X c O1 c N2 c X c 0.5421 - 2 0.00 Bonded resonant X c O1 c O1 c X c 0.5421 - 2 0.00 Bonded resonant X c C1 c C1 c X c 0.5421 - 2 0.00 Bonded resonant exo X c N2 c C1 c X c 0.5421 - 2 0.00 Bonded resonant exo X c N2 c N2 c X c 0.5421 - 2 0.00 Bonded resonant exo X c O1 c C1 c X c 0.5421 - 2 0.00 Bonded resonant exo X c O1 c N2 c X c 0.5421 - 2 0.00 Bonded resonant exo X c O1 c O1 c X c 0.5421 - 2 0.00 Bonded resonant exo X c C1 c C1 c X c 0.2168 - 2 0.00 Bonded single exo X c N2 c C1 c X c 0.2168 - 2 0.00 Bonded single exo X c N2 c N2 c X c 0.2168 - 2 0.00 Bonded single exo X c O1 c C1 c X c 0.2168 - 2 0.00 Bonded single exo X c O1 c N2 c X c 0.2168 - 2 0.00 Bonded single exo X c O1 c O1 c X c 0.2168 - 2 0.00 Bonded single exo -------------------------------------------------------------------------------- Inversion out of plane potentials: -------------------------------------------------------------------------------- Atom Types Force constant Cutoffs 1 2 3 4 (eV) 1-2 1-3 2-3 1-4 -------------------------------------------------------------------------------- C1 c X c X c X c 1.73458 Bonded N2 c X c X c X c 1.73458 Bonded O1 c X c X c X c 1.73458 Bonded O3 c X c X c X c 1.73458 Bonded -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : ACBUOL * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 1.64435120 eV Three-body potentials = 0.41548328 eV Four-body potentials = 0.15876394 eV Improper torsions = 0.00000000 eV Out of plane potentials = 0.00249089 eV Monopole - monopole (real) = -3.58977992 eV -------------------------------------------------------------------------------- Total lattice energy = -1.36869061 eV -------------------------------------------------------------------------------- Total lattice energy = -132.0577 kJ/mol -------------------------------------------------------------------------------- MSI Archive (version 3) written as example50_0D.arc Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 C1 c 0.000000 0.000000 0.000000 0.000000 2 C1 c 0.029428 0.007994 0.040243 0.000000 3 C1 c 0.019023 0.073169 0.075559 0.000000 4 C1 c 0.095245 -0.095189 0.074172 0.000000 5 C1 c 0.127767 0.001630 0.086904 0.000000 6 C1 c -0.065024 0.009781 -0.065943 0.000000 7 O1 c 0.250709 -0.039152 -0.062874 0.000000 8 C2 c -0.005997 0.023485 0.025996 0.000000 9 C2 c 0.004786 0.034629 0.095017 0.000000 10 O2 c -0.217965 -0.038220 -0.211028 0.000000 11 C2 c -0.041737 -0.084398 0.010414 0.000000 12 H1 c 0.122710 0.027837 0.194029 0.000000 13 N1 c 0.039322 -0.042339 -0.983936 0.000000 14 C2 c 0.021371 0.009035 0.019766 0.000000 15 C2 c 0.263532 -0.135369 0.457790 0.000000 16 C2 c -0.422584 0.189579 0.207103 0.000000 17 C1 c -0.258425 0.141258 -0.031666 0.000000 18 O3 c -0.208858 0.043682 -0.108128 0.000000 19 C2 c 0.075862 -0.111874 -0.060891 0.000000 20 N2 c -0.024387 -0.039016 -0.053756 0.000000 21 C1 c -0.184285 0.074124 0.029045 0.000000 22 O3 c -0.028433 0.302058 -0.052517 0.000000 23 C2 c 0.012122 0.081907 -0.161328 0.000000 24 C2 c 0.257587 0.097791 0.095973 0.000000 25 C2 c -0.104411 0.063934 0.122371 0.000000 26 H1 c 0.033090 -0.071838 0.101426 0.000000 27 H1 c 0.047490 -0.040417 0.035570 0.000000 28 H1 c -0.003094 -0.069172 -0.060556 0.000000 29 H1 c -0.032341 0.009115 -0.008536 0.000000 30 H1 c -0.114408 -0.057565 -0.043936 0.000000 31 H1 c -0.046257 0.045622 -0.010333 0.000000 32 H2 c 0.168315 0.139026 0.117051 0.000000 33 H1 c 0.105597 0.039951 0.070958 0.000000 34 H2 c -0.147992 -0.140779 -0.033321 0.000000 35 H2 c -0.165151 -0.136517 0.119416 0.000000 36 H1 c 0.168608 0.262376 -0.085423 0.000000 37 H1 c -0.004681 -0.026396 -0.003109 0.000000 38 H1 c 0.017373 0.012550 0.017962 0.000000 39 H1 c -0.020567 -0.018456 0.009406 0.000000 40 H1 c 0.000041 0.026429 0.007927 0.000000 41 H1 c -0.001564 -0.022752 0.014381 0.000000 42 H1 c -0.027606 -0.016600 -0.001305 0.000000 43 H1 c 0.117274 0.057128 0.125429 0.000000 44 H1 c 0.086436 0.052483 0.046814 0.000000 45 H1 c 0.042562 0.004653 0.113124 0.000000 46 H2 c 0.025585 -0.175362 0.006098 0.000000 47 H1 c -0.136469 -0.035732 -0.112411 0.000000 48 H1 c -0.068034 -0.048172 -0.043824 0.000000 49 H1 c 0.065042 -0.063970 0.114417 0.000000 50 H1 c -0.031698 -0.234080 0.046475 0.000000 51 H1 c 0.046771 0.024568 -0.082026 0.000000 52 H1 c 0.014392 0.049779 -0.070957 0.000000 53 H1 c -0.021776 0.011774 -0.109538 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.422584 0.302058 0.983936 0.000000 -------------------------------------------------------------------------------- Time to end of gradients = 0.3424 seconds Peak dynamic memory used = 0.82 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Total CPU time 0.3427 -------------------------------------------------------------------------------- Job Finished at 16:42.13 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example51.gin | tee ./example51.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conv - constant volume calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * thermal - calculate thermal conductivity for final geometry * * conjugate - use conjugate gradients minimiser * * broaden_dos - broaden density of states curves * ******************************************************************************** * This is an example of the calculation of the Allen-Feldman * * diffuson contribution to the thermal conductivity in * * amorphous silicon based on one of the structures proposed by * * Barkema and Mousseau, Phys. Rev. Lett., 77, 4358 (1996) * * that has been relaxed using the GULP Stillinger-Weber * * library. The parameters for the thermal conductivity * * calculation come from the work of Larkin and McGaughey * * (submitted), though it should be noted they are for a * * larger 4096 atom system. * ******************************************************************************** Job Started at 16:42.27 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si1000 Number of irreducible atoms/shells = 1000 Total number atoms/shells = 1000 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 27.664000 0.000000 0.000000 0.000000 27.664000 0.000000 0.000000 0.000000 27.664000 Cell parameters (Angstroms/Degrees): a = 27.6640 alpha = 90.0000 b = 27.6640 beta = 90.0000 c = 27.6640 gamma = 90.0000 Initial cell volume = 21171.173331 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.001614 0.678420 0.243440 0.00000 1.000000 2 Si c 0.527492 * 0.671437 * 0.711661 * 0.00000 1.000000 3 Si c 0.721476 * 0.557188 * 0.580195 * 0.00000 1.000000 4 Si c 0.625389 * 0.312288 * 0.623564 * 0.00000 1.000000 5 Si c 0.465535 * 0.463962 * 0.488369 * 0.00000 1.000000 6 Si c 0.324108 * 0.601639 * 0.030714 * 0.00000 1.000000 7 Si c 0.499690 * 0.864956 * 0.971924 * 0.00000 1.000000 8 Si c 0.893523 * 0.819532 * 0.450128 * 0.00000 1.000000 9 Si c 0.022657 * 0.938731 * 0.217748 * 0.00000 1.000000 10 Si c 0.959428 * 0.001370 * 0.982349 * 0.00000 1.000000 11 Si c 0.946909 * 0.871831 * 0.957368 * 0.00000 1.000000 12 Si c 0.889523 * 0.462395 * 0.462259 * 0.00000 1.000000 13 Si c 0.430829 * 0.587423 * 0.419922 * 0.00000 1.000000 14 Si c 0.320074 * 0.101102 * 0.842101 * 0.00000 1.000000 15 Si c 0.799215 * 0.432619 * 0.828411 * 0.00000 1.000000 16 Si c 0.575658 * 0.782168 * 0.290482 * 0.00000 1.000000 17 Si c 0.803159 * 0.621729 * 0.179786 * 0.00000 1.000000 18 Si c 0.199907 * 0.334670 * 0.948341 * 0.00000 1.000000 19 Si c 0.900703 * 0.374025 * 0.185432 * 0.00000 1.000000 20 Si c 0.309376 * 0.468933 * 0.044718 * 0.00000 1.000000 21 Si c 0.915784 * 0.650326 * 0.060092 * 0.00000 1.000000 22 Si c 0.112110 * 0.852488 * 0.254163 * 0.00000 1.000000 23 Si c 0.176755 * 0.092878 * 0.640628 * 0.00000 1.000000 24 Si c 0.368419 * 0.520058 * 0.865525 * 0.00000 1.000000 25 Si c 0.008838 * 0.533459 * 0.699601 * 0.00000 1.000000 26 Si c 0.988532 * 0.344521 * 0.775002 * 0.00000 1.000000 27 Si c 0.465371 * 0.656140 * 0.132299 * 0.00000 1.000000 28 Si c 0.807264 * 0.688003 * 0.336894 * 0.00000 1.000000 29 Si c 0.644908 * 0.121410 * 0.565302 * 0.00000 1.000000 30 Si c 0.994503 * 0.801177 * 0.193920 * 0.00000 1.000000 31 Si c 0.170476 * 0.787744 * 0.514102 * 0.00000 1.000000 32 Si c 0.601428 * 0.683958 * 0.826649 * 0.00000 1.000000 33 Si c 0.607263 * 0.099272 * 0.125461 * 0.00000 1.000000 34 Si c 0.349901 * 0.600367 * 0.447345 * 0.00000 1.000000 35 Si c 0.295916 * 0.218906 * 0.452193 * 0.00000 1.000000 36 Si c 0.565444 * 0.975618 * 0.134182 * 0.00000 1.000000 37 Si c 0.387965 * 0.240707 * 0.731283 * 0.00000 1.000000 38 Si c 0.250538 * 0.976282 * 0.828650 * 0.00000 1.000000 39 Si c 0.789712 * 0.097033 * 0.657852 * 0.00000 1.000000 40 Si c 0.389707 * 0.014202 * 0.049376 * 0.00000 1.000000 41 Si c 0.389368 * 0.256847 * 0.999932 * 0.00000 1.000000 42 Si c 0.389303 * 0.919064 * 0.316836 * 0.00000 1.000000 43 Si c 0.160804 * 0.025633 * 0.356731 * 0.00000 1.000000 44 Si c 0.315305 * 0.677672 * 0.838258 * 0.00000 1.000000 45 Si c 0.042915 * 0.468182 * 0.952443 * 0.00000 1.000000 46 Si c 0.850042 * 0.393390 * 0.713806 * 0.00000 1.000000 47 Si c 0.518494 * 0.279660 * 0.531093 * 0.00000 1.000000 48 Si c 0.239854 * 0.178403 * 0.926640 * 0.00000 1.000000 49 Si c 0.535503 * 0.734810 * 0.934905 * 0.00000 1.000000 50 Si c 0.354915 * 0.178328 * 0.325854 * 0.00000 1.000000 51 Si c 0.045685 * 0.659863 * 0.031814 * 0.00000 1.000000 52 Si c 0.270304 * 0.088559 * 0.054997 * 0.00000 1.000000 53 Si c 0.885056 * 0.720553 * 0.817858 * 0.00000 1.000000 54 Si c 0.009875 * 0.773393 * 0.484198 * 0.00000 1.000000 55 Si c 0.247767 * 0.793184 * 0.403334 * 0.00000 1.000000 56 Si c 0.166016 * 0.888925 * 0.703745 * 0.00000 1.000000 57 Si c 0.064819 * 0.678903 * 0.113611 * 0.00000 1.000000 58 Si c 0.209887 * 0.423287 * 0.343188 * 0.00000 1.000000 59 Si c 0.973813 * 0.431937 * 0.262431 * 0.00000 1.000000 60 Si c 0.839841 * 0.157551 * 0.015125 * 0.00000 1.000000 61 Si c 0.083986 * 0.112918 * 0.543175 * 0.00000 1.000000 62 Si c 0.679271 * 0.025659 * 0.845838 * 0.00000 1.000000 63 Si c 0.295222 * 0.417578 * 0.340253 * 0.00000 1.000000 64 Si c 0.192492 * 0.005448 * 0.624555 * 0.00000 1.000000 65 Si c 0.739415 * 0.787466 * 0.778473 * 0.00000 1.000000 66 Si c 0.253946 * 0.186003 * 0.132024 * 0.00000 1.000000 67 Si c 0.582572 * 0.476247 * 0.583022 * 0.00000 1.000000 68 Si c 0.885749 * 0.254511 * 0.857793 * 0.00000 1.000000 69 Si c 0.999989 * 0.435761 * 0.886471 * 0.00000 1.000000 70 Si c 0.256483 * 0.114412 * 0.663106 * 0.00000 1.000000 71 Si c 0.373565 * 0.628003 * 0.530397 * 0.00000 1.000000 72 Si c 0.496168 * 0.355332 * 0.638532 * 0.00000 1.000000 73 Si c 0.479059 * 0.758193 * 0.057444 * 0.00000 1.000000 74 Si c 0.885926 * 0.119941 * 0.540871 * 0.00000 1.000000 75 Si c 0.949845 * 0.064026 * 0.563072 * 0.00000 1.000000 76 Si c 0.094467 * 0.386252 * 0.390508 * 0.00000 1.000000 77 Si c 0.095196 * 0.851113 * 0.402492 * 0.00000 1.000000 78 Si c 0.273027 * 0.719880 * 0.441653 * 0.00000 1.000000 79 Si c 0.146057 * 0.611635 * 0.285635 * 0.00000 1.000000 80 Si c 0.857801 * 0.956789 * 0.598100 * 0.00000 1.000000 81 Si c 0.250924 * 0.271759 * 0.325143 * 0.00000 1.000000 82 Si c 0.681713 * 0.142643 * 0.776168 * 0.00000 1.000000 83 Si c 0.390826 * 0.683627 * 0.946307 * 0.00000 1.000000 84 Si c 0.527188 * 0.986623 * 0.212635 * 0.00000 1.000000 85 Si c 0.025455 * 0.795208 * 0.668252 * 0.00000 1.000000 86 Si c 0.199936 * 0.655537 * 0.096873 * 0.00000 1.000000 87 Si c 0.971721 * 0.907032 * 0.715786 * 0.00000 1.000000 88 Si c 0.344492 * 0.540606 * 0.293064 * 0.00000 1.000000 89 Si c 0.918326 * 0.117927 * 0.899928 * 0.00000 1.000000 90 Si c 0.869616 * 0.202733 * 0.574955 * 0.00000 1.000000 91 Si c 0.426170 * 0.161565 * 0.087344 * 0.00000 1.000000 92 Si c 0.011556 * 0.446423 * 0.572839 * 0.00000 1.000000 93 Si c 0.722741 * 0.013118 * 0.562703 * 0.00000 1.000000 94 Si c 0.628604 * 0.348885 * 0.743134 * 0.00000 1.000000 95 Si c 0.815956 * 0.506693 * 0.868572 * 0.00000 1.000000 96 Si c 0.640447 * 0.754527 * 0.857352 * 0.00000 1.000000 97 Si c 0.361771 * 0.716296 * 0.718075 * 0.00000 1.000000 98 Si c 0.468019 * 0.343321 * 0.413645 * 0.00000 1.000000 99 Si c 0.915549 * 0.366471 * 0.556371 * 0.00000 1.000000 100 Si c 0.995233 * 0.220465 * 0.954590 * 0.00000 1.000000 101 Si c 0.818593 * 0.419087 * 0.293341 * 0.00000 1.000000 102 Si c 0.544820 * 0.941580 * 0.867428 * 0.00000 1.000000 103 Si c 0.325398 * 0.536407 * 0.616413 * 0.00000 1.000000 104 Si c 0.686550 * 0.826974 * 0.185156 * 0.00000 1.000000 105 Si c 0.645403 * 0.953983 * 0.151347 * 0.00000 1.000000 106 Si c 0.105999 * 0.925209 * 0.211890 * 0.00000 1.000000 107 Si c 0.345081 * 0.356645 * 0.661462 * 0.00000 1.000000 108 Si c 0.408300 * 0.193159 * 0.801537 * 0.00000 1.000000 109 Si c 0.853041 * 0.047028 * 0.100068 * 0.00000 1.000000 110 Si c 0.880585 * 0.669303 * 0.504134 * 0.00000 1.000000 111 Si c 0.501473 * 0.494399 * 0.705544 * 0.00000 1.000000 112 Si c 0.070674 * 0.567249 * 0.266828 * 0.00000 1.000000 113 Si c 0.399765 * 0.253755 * 0.598978 * 0.00000 1.000000 114 Si c 0.464184 * 0.274772 * 0.036887 * 0.00000 1.000000 115 Si c 0.876474 * 0.888682 * 0.305248 * 0.00000 1.000000 116 Si c 0.614921 * 0.525551 * 0.192704 * 0.00000 1.000000 117 Si c 0.718641 * 0.170448 * 0.941899 * 0.00000 1.000000 118 Si c 0.311431 * 0.092944 * 0.532841 * 0.00000 1.000000 119 Si c 0.680859 * 0.688373 * 0.472911 * 0.00000 1.000000 120 Si c 0.319390 * 0.078621 * 0.617414 * 0.00000 1.000000 121 Si c 0.454659 * 0.216859 * 0.540491 * 0.00000 1.000000 122 Si c 0.664296 * 0.559892 * 0.988076 * 0.00000 1.000000 123 Si c 0.972080 * 0.516591 * 0.163393 * 0.00000 1.000000 124 Si c 0.209516 * 0.698767 * 0.593932 * 0.00000 1.000000 125 Si c 0.527888 * 0.247507 * 0.764929 * 0.00000 1.000000 126 Si c 0.088835 * 0.440713 * 0.752918 * 0.00000 1.000000 127 Si c 0.709606 * 0.225464 * 0.139714 * 0.00000 1.000000 128 Si c 0.401226 * 0.505550 * 0.595075 * 0.00000 1.000000 129 Si c 0.748274 * 0.598239 * 0.239933 * 0.00000 1.000000 130 Si c 0.540232 * 0.799656 * 0.773721 * 0.00000 1.000000 131 Si c 0.181186 * 0.403039 * 0.261498 * 0.00000 1.000000 132 Si c 0.533787 * 0.621682 * 0.225887 * 0.00000 1.000000 133 Si c 0.904434 * 0.902642 * 0.549685 * 0.00000 1.000000 134 Si c 0.613520 * 0.823792 * 0.813391 * 0.00000 1.000000 135 Si c 0.193278 * 0.840842 * 0.276884 * 0.00000 1.000000 136 Si c 0.209758 * 0.769495 * 0.014499 * 0.00000 1.000000 137 Si c 0.342990 * 0.077980 * 0.183543 * 0.00000 1.000000 138 Si c 0.111598 * 0.673198 * 0.976461 * 0.00000 1.000000 139 Si c 0.223272 * 0.542483 * 0.409806 * 0.00000 1.000000 140 Si c 0.469479 * 0.571049 * 0.136287 * 0.00000 1.000000 141 Si c 0.343936 * 0.881456 * 0.936428 * 0.00000 1.000000 142 Si c 0.969865 * 0.017149 * 0.490267 * 0.00000 1.000000 143 Si c 0.330592 * 0.351425 * 0.927407 * 0.00000 1.000000 144 Si c 0.139066 * 0.329353 * 0.251686 * 0.00000 1.000000 145 Si c 0.606240 * 0.850965 * 0.399652 * 0.00000 1.000000 146 Si c 0.780066 * 0.308105 * 0.042015 * 0.00000 1.000000 147 Si c 0.079920 * 0.789328 * 0.198997 * 0.00000 1.000000 148 Si c 0.414658 * 0.978286 * 0.374489 * 0.00000 1.000000 149 Si c 0.496502 * 0.070986 * 0.435254 * 0.00000 1.000000 150 Si c 0.267140 * 0.044302 * 0.286157 * 0.00000 1.000000 151 Si c 0.010261 * 0.433221 * 0.022407 * 0.00000 1.000000 152 Si c 0.999876 * 0.327661 * 0.086894 * 0.00000 1.000000 153 Si c 0.556675 * 0.746790 * 0.176912 * 0.00000 1.000000 154 Si c 0.291958 * 0.929137 * 0.131286 * 0.00000 1.000000 155 Si c 0.501839 * 0.514607 * 0.846818 * 0.00000 1.000000 156 Si c 0.893517 * 0.635388 * 0.697573 * 0.00000 1.000000 157 Si c 0.068296 * 0.900673 * 0.060918 * 0.00000 1.000000 158 Si c 0.315909 * 0.304471 * 0.193481 * 0.00000 1.000000 159 Si c 0.042658 * 0.504379 * 0.451136 * 0.00000 1.000000 160 Si c 0.076940 * 0.244501 * 0.956444 * 0.00000 1.000000 161 Si c 0.152507 * 0.748050 * 0.639867 * 0.00000 1.000000 162 Si c 0.201073 * 0.592493 * 0.669315 * 0.00000 1.000000 163 Si c 0.188573 * 0.035132 * 0.483953 * 0.00000 1.000000 164 Si c 0.985745 * 0.257676 * 0.520027 * 0.00000 1.000000 165 Si c 0.462796 * 0.546285 * 0.350712 * 0.00000 1.000000 166 Si c 0.702226 * 0.850819 * 0.966039 * 0.00000 1.000000 167 Si c 0.205706 * 0.558338 * 0.541490 * 0.00000 1.000000 168 Si c 0.396436 * 0.675128 * 0.650884 * 0.00000 1.000000 169 Si c 0.527121 * 0.661193 * 0.358817 * 0.00000 1.000000 170 Si c 0.956210 * 0.258871 * 0.111581 * 0.00000 1.000000 171 Si c 0.420708 * 0.876126 * 0.098142 * 0.00000 1.000000 172 Si c 0.744707 * 0.555562 * 0.437045 * 0.00000 1.000000 173 Si c 0.261777 * 0.647879 * 0.335032 * 0.00000 1.000000 174 Si c 0.054960 * 0.516546 * 0.772250 * 0.00000 1.000000 175 Si c 0.584177 * 0.341145 * 0.227230 * 0.00000 1.000000 176 Si c 0.098683 * 0.760503 * 0.104948 * 0.00000 1.000000 177 Si c 0.652961 * 0.489657 * 0.313918 * 0.00000 1.000000 178 Si c 0.932027 * 0.847107 * 0.813966 * 0.00000 1.000000 179 Si c 0.413309 * 0.656101 * 0.287941 * 0.00000 1.000000 180 Si c 0.921702 * 0.648556 * 0.143995 * 0.00000 1.000000 181 Si c 0.294850 * 0.917203 * 0.680118 * 0.00000 1.000000 182 Si c 0.817357 * 0.759477 * 0.675357 * 0.00000 1.000000 183 Si c 0.553961 * 0.782262 * 0.100567 * 0.00000 1.000000 184 Si c 0.760359 * 0.969011 * 0.111092 * 0.00000 1.000000 185 Si c 0.906113 * 0.054640 * 0.699896 * 0.00000 1.000000 186 Si c 0.789506 * 0.299235 * 0.227269 * 0.00000 1.000000 187 Si c 0.029332 * 0.847937 * 0.945255 * 0.00000 1.000000 188 Si c 0.450252 * 0.667798 * 0.820232 * 0.00000 1.000000 189 Si c 0.630352 * 0.815285 * 0.993501 * 0.00000 1.000000 190 Si c 0.542195 * 0.194813 * 0.210959 * 0.00000 1.000000 191 Si c 0.506913 * 0.927578 * 0.452261 * 0.00000 1.000000 192 Si c 0.393739 * 0.110087 * 0.793645 * 0.00000 1.000000 193 Si c 0.928410 * 0.911648 * 0.876185 * 0.00000 1.000000 194 Si c 0.778612 * 0.035947 * 0.061343 * 0.00000 1.000000 195 Si c 0.369539 * 0.123258 * 0.966810 * 0.00000 1.000000 196 Si c 0.650857 * 0.896261 * 0.632720 * 0.00000 1.000000 197 Si c 0.767639 * 0.743554 * 0.610260 * 0.00000 1.000000 198 Si c 0.590473 * 0.921213 * 0.447707 * 0.00000 1.000000 199 Si c 0.121256 * 0.975875 * 0.587929 * 0.00000 1.000000 200 Si c 0.043954 * 0.646007 * 0.366285 * 0.00000 1.000000 201 Si c 0.131045 * 0.581524 * 0.951405 * 0.00000 1.000000 202 Si c 0.580869 * 0.212740 * 0.703771 * 0.00000 1.000000 203 Si c 0.788791 * 0.733668 * 0.408157 * 0.00000 1.000000 204 Si c 0.126270 * 0.904972 * 0.128192 * 0.00000 1.000000 205 Si c 0.661526 * 0.207503 * 0.449002 * 0.00000 1.000000 206 Si c 0.326212 * 0.384770 * 0.066891 * 0.00000 1.000000 207 Si c 0.972945 * 0.202326 * 0.792213 * 0.00000 1.000000 208 Si c 0.939276 * 0.277679 * 0.668821 * 0.00000 1.000000 209 Si c 0.983197 * 0.191144 * 0.468233 * 0.00000 1.000000 210 Si c 0.469370 * 0.324777 * 0.909388 * 0.00000 1.000000 211 Si c 0.164181 * 0.334851 * 0.809854 * 0.00000 1.000000 212 Si c 0.895204 * 0.802711 * 0.967411 * 0.00000 1.000000 213 Si c 0.003775 * 0.647683 * 0.166222 * 0.00000 1.000000 214 Si c 0.834438 * 0.601744 * 0.756194 * 0.00000 1.000000 215 Si c 0.476243 * 0.941436 * 0.655105 * 0.00000 1.000000 216 Si c 0.508513 * 0.552563 * 0.768388 * 0.00000 1.000000 217 Si c 0.939526 * 0.573352 * 0.032214 * 0.00000 1.000000 218 Si c 0.173970 * 0.117580 * 0.948555 * 0.00000 1.000000 219 Si c 0.139138 * 0.672809 * 0.227050 * 0.00000 1.000000 220 Si c 0.741019 * 0.376056 * 0.865833 * 0.00000 1.000000 221 Si c 0.354100 * 0.805372 * 0.977550 * 0.00000 1.000000 222 Si c 0.409871 * 0.936266 * 0.917765 * 0.00000 1.000000 223 Si c 0.556394 * 0.000280 * 0.347886 * 0.00000 1.000000 224 Si c 0.350248 * 0.323751 * 0.582364 * 0.00000 1.000000 225 Si c 0.627739 * 0.139241 * 0.709805 * 0.00000 1.000000 226 Si c 0.601063 * 0.414485 * 0.474759 * 0.00000 1.000000 227 Si c 0.917754 * 0.517951 * 0.093030 * 0.00000 1.000000 228 Si c 0.220881 * 0.212571 * 0.003174 * 0.00000 1.000000 229 Si c 0.494834 * 0.428124 * 0.824096 * 0.00000 1.000000 230 Si c 0.964137 * 0.731471 * 0.779452 * 0.00000 1.000000 231 Si c 0.277767 * 0.203576 * 0.369395 * 0.00000 1.000000 232 Si c 0.810026 * 0.714898 * 0.489815 * 0.00000 1.000000 233 Si c 0.155175 * 0.439729 * 0.081930 * 0.00000 1.000000 234 Si c 0.029950 * 0.676238 * 0.766527 * 0.00000 1.000000 235 Si c 0.770770 * 0.584668 * 0.511920 * 0.00000 1.000000 236 Si c 0.063064 * 0.980208 * 0.652849 * 0.00000 1.000000 237 Si c 0.618202 * 0.901078 * 0.853894 * 0.00000 1.000000 238 Si c 0.722740 * 0.863990 * 0.049027 * 0.00000 1.000000 239 Si c 0.515541 * 0.223144 * 0.416102 * 0.00000 1.000000 240 Si c 0.802243 * 0.911035 * 0.646578 * 0.00000 1.000000 241 Si c 0.533350 * 0.358031 * 0.858094 * 0.00000 1.000000 242 Si c 0.704497 * 0.277973 * 0.205981 * 0.00000 1.000000 243 Si c 0.187967 * 0.675807 * 0.852410 * 0.00000 1.000000 244 Si c 0.895029 * 0.099860 * 0.046212 * 0.00000 1.000000 245 Si c 0.434204 * 0.465122 * 0.350660 * 0.00000 1.000000 246 Si c 0.252770 * 0.904910 * 0.273055 * 0.00000 1.000000 247 Si c 0.683797 * 0.193897 * 0.260819 * 0.00000 1.000000 248 Si c 0.439270 * 0.137158 * 0.574768 * 0.00000 1.000000 249 Si c 0.811131 * 0.354507 * 0.421538 * 0.00000 1.000000 250 Si c 0.026224 * 0.696991 * 0.572660 * 0.00000 1.000000 251 Si c 0.593876 * 0.511377 * 0.960928 * 0.00000 1.000000 252 Si c 0.109286 * 0.042025 * 0.136923 * 0.00000 1.000000 253 Si c 0.181644 * 0.472018 * 0.006359 * 0.00000 1.000000 254 Si c 0.206919 * 0.849670 * 0.770821 * 0.00000 1.000000 255 Si c 0.430667 * 0.247100 * 0.923563 * 0.00000 1.000000 256 Si c 0.032406 * 0.571687 * 0.187961 * 0.00000 1.000000 257 Si c 0.876973 * 0.019273 * 0.301878 * 0.00000 1.000000 258 Si c 0.882562 * 0.185227 * 0.282139 * 0.00000 1.000000 259 Si c 0.831583 * 0.527986 * 0.112151 * 0.00000 1.000000 260 Si c 0.829638 * 0.648836 * 0.048917 * 0.00000 1.000000 261 Si c 0.764409 * 0.722194 * 0.731696 * 0.00000 1.000000 262 Si c 0.915484 * 0.599874 * 0.885782 * 0.00000 1.000000 263 Si c 0.894976 * 0.057467 * 0.972445 * 0.00000 1.000000 264 Si c 0.717625 * 0.607123 * 0.869388 * 0.00000 1.000000 265 Si c 0.461997 * 0.673640 * 0.051834 * 0.00000 1.000000 266 Si c 0.630907 * 0.768391 * 0.223680 * 0.00000 1.000000 267 Si c 0.273428 * 0.967929 * 0.393068 * 0.00000 1.000000 268 Si c 0.335079 * 0.905817 * 0.755776 * 0.00000 1.000000 269 Si c 0.249140 * 0.722225 * 0.295592 * 0.00000 1.000000 270 Si c 0.197282 * 0.779117 * 0.337463 * 0.00000 1.000000 271 Si c 0.594651 * 0.135823 * 0.341997 * 0.00000 1.000000 272 Si c 0.177297 * 0.395067 * 0.423036 * 0.00000 1.000000 273 Si c 0.775814 * 0.426401 * 0.744633 * 0.00000 1.000000 274 Si c 0.574616 * 0.776309 * 0.423914 * 0.00000 1.000000 275 Si c 0.996585 * 0.350668 * 0.003062 * 0.00000 1.000000 276 Si c 0.799096 * 0.134706 * 0.204842 * 0.00000 1.000000 277 Si c 0.642053 * 0.271366 * 0.696832 * 0.00000 1.000000 278 Si c 0.167378 * 0.617495 * 0.793278 * 0.00000 1.000000 279 Si c 0.321979 * 0.829154 * 0.382946 * 0.00000 1.000000 280 Si c 0.729912 * 0.897086 * 0.592220 * 0.00000 1.000000 281 Si c 0.346058 * 0.349414 * 0.259864 * 0.00000 1.000000 282 Si c 0.973777 * 0.027230 * 0.796178 * 0.00000 1.000000 283 Si c 0.070357 * 0.181938 * 0.156583 * 0.00000 1.000000 284 Si c 0.755195 * 0.037943 * 0.945409 * 0.00000 1.000000 285 Si c 0.077972 * 0.222437 * 0.626084 * 0.00000 1.000000 286 Si c 0.818134 * 0.269221 * 0.539297 * 0.00000 1.000000 287 Si c 0.559314 * 0.456892 * 0.412747 * 0.00000 1.000000 288 Si c 0.146410 * 0.533941 * 0.879580 * 0.00000 1.000000 289 Si c 0.033153 * 0.358436 * 0.857706 * 0.00000 1.000000 290 Si c 0.777447 * 0.916691 * 0.781823 * 0.00000 1.000000 291 Si c 0.378274 * 0.407623 * 0.782721 * 0.00000 1.000000 292 Si c 0.140289 * 0.161441 * 0.593949 * 0.00000 1.000000 293 Si c 0.095267 * 0.739084 * 0.776631 * 0.00000 1.000000 294 Si c 0.846927 * 0.929268 * 0.989569 * 0.00000 1.000000 295 Si c 0.747438 * 0.035752 * 0.705273 * 0.00000 1.000000 296 Si c 0.995608 * 0.503596 * 0.833168 * 0.00000 1.000000 297 Si c 0.643463 * 0.641003 * 0.766778 * 0.00000 1.000000 298 Si c 0.521997 * 0.539141 * 0.007809 * 0.00000 1.000000 299 Si c 0.023683 * 0.264758 * 0.845084 * 0.00000 1.000000 300 Si c 0.163903 * 0.978439 * 0.017471 * 0.00000 1.000000 301 Si c 0.694161 * 0.914483 * 0.301818 * 0.00000 1.000000 302 Si c 0.532609 * 0.529710 * 0.091542 * 0.00000 1.000000 303 Si c 0.257143 * 0.397223 * 0.927019 * 0.00000 1.000000 304 Si c 0.628163 * 0.152547 * 0.062226 * 0.00000 1.000000 305 Si c 0.721976 * 0.252423 * 0.826283 * 0.00000 1.000000 306 Si c 0.603809 * 0.863000 * 0.567501 * 0.00000 1.000000 307 Si c 0.141904 * 0.357276 * 0.068968 * 0.00000 1.000000 308 Si c 0.057929 * 0.728295 * 0.338462 * 0.00000 1.000000 309 Si c 0.345325 * 0.032971 * 0.257710 * 0.00000 1.000000 310 Si c 0.898381 * 0.039128 * 0.220421 * 0.00000 1.000000 311 Si c 0.725916 * 0.614698 * 0.659285 * 0.00000 1.000000 312 Si c 0.034427 * 0.108621 * 0.000226 * 0.00000 1.000000 313 Si c 0.103775 * 0.393123 * 0.822442 * 0.00000 1.000000 314 Si c 0.861698 * 0.803032 * 0.829234 * 0.00000 1.000000 315 Si c 0.046868 * 0.062546 * 0.670699 * 0.00000 1.000000 316 Si c 0.539040 * 0.997750 * 0.637381 * 0.00000 1.000000 317 Si c 0.475372 * 0.775607 * 0.195739 * 0.00000 1.000000 318 Si c 0.927928 * 0.681358 * 0.432941 * 0.00000 1.000000 319 Si c 0.889854 * 0.664755 * 0.355939 * 0.00000 1.000000 320 Si c 0.151916 * 0.900130 * 0.448627 * 0.00000 1.000000 321 Si c 0.281759 * 0.883539 * 0.497127 * 0.00000 1.000000 322 Si c 0.447490 * 0.633976 * 0.901228 * 0.00000 1.000000 323 Si c 0.072170 * 0.341095 * 0.200828 * 0.00000 1.000000 324 Si c 0.733371 * 0.471404 * 0.447307 * 0.00000 1.000000 325 Si c 0.357265 * 0.032665 * 0.720415 * 0.00000 1.000000 326 Si c 0.848550 * 0.811296 * 0.325609 * 0.00000 1.000000 327 Si c 0.307321 * 0.959676 * 0.467712 * 0.00000 1.000000 328 Si c 0.847123 * 0.220866 * 0.418563 * 0.00000 1.000000 329 Si c 0.530131 * 0.313905 * 0.164114 * 0.00000 1.000000 330 Si c 0.776974 * 0.803921 * 0.281443 * 0.00000 1.000000 331 Si c 0.856910 * 0.586680 * 0.506033 * 0.00000 1.000000 332 Si c 0.131043 * 0.183177 * 0.450232 * 0.00000 1.000000 333 Si c 0.814754 * 0.678856 * 0.786885 * 0.00000 1.000000 334 Si c 0.026197 * 0.135549 * 0.788883 * 0.00000 1.000000 335 Si c 0.396520 * 0.087059 * 0.517937 * 0.00000 1.000000 336 Si c 0.950930 * 0.762086 * 0.424959 * 0.00000 1.000000 337 Si c 0.704256 * 0.735905 * 0.405788 * 0.00000 1.000000 338 Si c 0.898686 * 0.175328 * 0.831513 * 0.00000 1.000000 339 Si c 0.720474 * 0.161550 * 0.402376 * 0.00000 1.000000 340 Si c 0.685715 * 0.709933 * 0.257607 * 0.00000 1.000000 341 Si c 0.314353 * 0.474137 * 0.491372 * 0.00000 1.000000 342 Si c 0.410004 * 0.399285 * 0.071323 * 0.00000 1.000000 343 Si c 0.674169 * 0.695650 * 0.976654 * 0.00000 1.000000 344 Si c 0.974186 * 0.548869 * 0.561495 * 0.00000 1.000000 345 Si c 0.122653 * 0.937029 * 0.862227 * 0.00000 1.000000 346 Si c 0.359041 * 0.796667 * 0.693128 * 0.00000 1.000000 347 Si c 0.867857 * 0.388486 * 0.031524 * 0.00000 1.000000 348 Si c 0.488245 * 0.182924 * 0.909546 * 0.00000 1.000000 349 Si c 0.930722 * 0.315162 * 0.489924 * 0.00000 1.000000 350 Si c 0.946860 * 0.349418 * 0.251537 * 0.00000 1.000000 351 Si c 0.659322 * 0.041880 * 0.267389 * 0.00000 1.000000 352 Si c 0.970575 * 0.820582 * 0.113758 * 0.00000 1.000000 353 Si c 0.283186 * 0.010542 * 0.951473 * 0.00000 1.000000 354 Si c 0.467413 * 0.092853 * 0.297569 * 0.00000 1.000000 355 Si c 0.713442 * 0.317523 * 0.927904 * 0.00000 1.000000 356 Si c 0.576130 * 0.541124 * 0.878831 * 0.00000 1.000000 357 Si c 0.709356 * 0.449026 * 0.368229 * 0.00000 1.000000 358 Si c 0.654199 * 0.482858 * 0.696820 * 0.00000 1.000000 359 Si c 0.578420 * 0.883863 * 0.998616 * 0.00000 1.000000 360 Si c 0.941434 * 0.909001 * 0.354446 * 0.00000 1.000000 361 Si c 0.549179 * 0.153155 * 0.028909 * 0.00000 1.000000 362 Si c 0.446580 * 0.107436 * 0.929193 * 0.00000 1.000000 363 Si c 0.367268 * 0.736108 * 0.095008 * 0.00000 1.000000 364 Si c 0.942980 * 0.887282 * 0.435040 * 0.00000 1.000000 365 Si c 0.581660 * 0.034328 * 0.077820 * 0.00000 1.000000 366 Si c 0.688662 * 0.027580 * 0.642735 * 0.00000 1.000000 367 Si c 0.244840 * 0.241238 * 0.864665 * 0.00000 1.000000 368 Si c 0.233960 * 0.566651 * 0.786747 * 0.00000 1.000000 369 Si c 0.284785 * 0.927813 * 0.976144 * 0.00000 1.000000 370 Si c 0.559212 * 0.726585 * 0.655754 * 0.00000 1.000000 371 Si c 0.389635 * 0.992777 * 0.855539 * 0.00000 1.000000 372 Si c 0.974639 * 0.132710 * 0.058032 * 0.00000 1.000000 373 Si c 0.832942 * 0.200007 * 0.653138 * 0.00000 1.000000 374 Si c 0.516345 * 0.455800 * 0.130743 * 0.00000 1.000000 375 Si c 0.611403 * 0.559557 * 0.112550 * 0.00000 1.000000 376 Si c 0.222742 * 0.523073 * 0.714978 * 0.00000 1.000000 377 Si c 0.942964 * 0.740605 * 0.233624 * 0.00000 1.000000 378 Si c 0.323685 * 0.298177 * 0.723670 * 0.00000 1.000000 379 Si c 0.138528 * 0.262140 * 0.489644 * 0.00000 1.000000 380 Si c 0.974517 * 0.465614 * 0.341918 * 0.00000 1.000000 381 Si c 0.893444 * 0.720762 * 0.666392 * 0.00000 1.000000 382 Si c 0.457420 * 0.803006 * 0.344271 * 0.00000 1.000000 383 Si c 0.469502 * 0.859613 * 0.745003 * 0.00000 1.000000 384 Si c 0.861994 * 0.379981 * 0.356655 * 0.00000 1.000000 385 Si c 0.621683 * 0.441461 * 0.767475 * 0.00000 1.000000 386 Si c 0.513212 * 0.747796 * 0.586623 * 0.00000 1.000000 387 Si c 0.210419 * 0.716303 * 0.220732 * 0.00000 1.000000 388 Si c 0.973832 * 0.707437 * 0.023916 * 0.00000 1.000000 389 Si c 0.149912 * 0.643437 * 0.715184 * 0.00000 1.000000 390 Si c 0.025340 * 0.379312 * 0.630664 * 0.00000 1.000000 391 Si c 0.399845 * 0.803261 * 0.054642 * 0.00000 1.000000 392 Si c 0.046898 * 0.638289 * 0.844233 * 0.00000 1.000000 393 Si c 0.139546 * 0.990880 * 0.265620 * 0.00000 1.000000 394 Si c 0.960463 * 0.769861 * 0.555635 * 0.00000 1.000000 395 Si c 0.269302 * 0.021030 * 0.513492 * 0.00000 1.000000 396 Si c 0.163821 * 0.980894 * 0.107140 * 0.00000 1.000000 397 Si c 0.194802 * 0.123643 * 0.466513 * 0.00000 1.000000 398 Si c 0.204028 * 0.552163 * 0.266609 * 0.00000 1.000000 399 Si c 0.225997 * 0.008748 * 0.753104 * 0.00000 1.000000 400 Si c 0.979012 * 0.626072 * 0.606600 * 0.00000 1.000000 401 Si c 0.320167 * 0.663829 * 0.396350 * 0.00000 1.000000 402 Si c 0.288554 * 0.050100 * 0.369556 * 0.00000 1.000000 403 Si c 0.056168 * 0.143282 * 0.464695 * 0.00000 1.000000 404 Si c 0.201552 * 0.120513 * 0.146349 * 0.00000 1.000000 405 Si c 0.265063 * 0.297564 * 0.460745 * 0.00000 1.000000 406 Si c 0.035161 * 0.271922 * 0.313975 * 0.00000 1.000000 407 Si c 0.074086 * 0.309017 * 0.599470 * 0.00000 1.000000 408 Si c 0.894880 * 0.089090 * 0.379871 * 0.00000 1.000000 409 Si c 0.691824 * 0.966180 * 0.369973 * 0.00000 1.000000 410 Si c 0.668772 * 0.099139 * 0.377420 * 0.00000 1.000000 411 Si c 0.271090 * 0.198488 * 0.649358 * 0.00000 1.000000 412 Si c 0.660895 * 0.624914 * 0.931879 * 0.00000 1.000000 413 Si c 0.424554 * 0.391745 * 0.672814 * 0.00000 1.000000 414 Si c 0.200955 * 0.902764 * 0.000585 * 0.00000 1.000000 415 Si c 0.487022 * 0.748026 * 0.864769 * 0.00000 1.000000 416 Si c 0.101733 * 0.565439 * 0.458416 * 0.00000 1.000000 417 Si c 0.443433 * 0.511538 * 0.982653 * 0.00000 1.000000 418 Si c 0.797048 * 0.987013 * 0.395863 * 0.00000 1.000000 419 Si c 0.842620 * 0.006974 * 0.468393 * 0.00000 1.000000 420 Si c 0.392467 * 0.957920 * 0.460498 * 0.00000 1.000000 421 Si c 0.236369 * 0.378695 * 0.790559 * 0.00000 1.000000 422 Si c 0.018581 * 0.447881 * 0.149698 * 0.00000 1.000000 423 Si c 0.276176 * 0.356657 * 0.136131 * 0.00000 1.000000 424 Si c 0.705914 * 0.832736 * 0.318761 * 0.00000 1.000000 425 Si c 0.743505 * 0.308548 * 0.388902 * 0.00000 1.000000 426 Si c 0.807885 * 0.869304 * 0.038741 * 0.00000 1.000000 427 Si c 0.619017 * 0.751506 * 0.939265 * 0.00000 1.000000 428 Si c 0.457158 * 0.667804 * 0.407007 * 0.00000 1.000000 429 Si c 0.117836 * 0.908889 * 0.529998 * 0.00000 1.000000 430 Si c 0.207364 * 0.471827 * 0.144076 * 0.00000 1.000000 431 Si c 0.262645 * 0.469155 * 0.973570 * 0.00000 1.000000 432 Si c 0.886382 * 0.817620 * 0.535240 * 0.00000 1.000000 433 Si c 0.820003 * 0.813349 * 0.406845 * 0.00000 1.000000 434 Si c 0.127301 * 0.140040 * 0.875870 * 0.00000 1.000000 435 Si c 0.023762 * 0.823808 * 0.587635 * 0.00000 1.000000 436 Si c 0.763789 * 0.932504 * 0.253435 * 0.00000 1.000000 437 Si c 0.306241 * 0.904605 * 0.342444 * 0.00000 1.000000 438 Si c 0.567912 * 0.861676 * 0.321161 * 0.00000 1.000000 439 Si c 0.468462 * 0.913178 * 0.037375 * 0.00000 1.000000 440 Si c 0.760183 * 0.488511 * 0.616842 * 0.00000 1.000000 441 Si c 0.156300 * 0.330783 * 0.605704 * 0.00000 1.000000 442 Si c 0.616196 * 0.909152 * 0.269318 * 0.00000 1.000000 443 Si c 0.621282 * 0.568732 * 0.319532 * 0.00000 1.000000 444 Si c 0.365021 * 0.181003 * 0.029818 * 0.00000 1.000000 445 Si c 0.551272 * 0.539963 * 0.437895 * 0.00000 1.000000 446 Si c 0.392949 * 0.333505 * 0.455327 * 0.00000 1.000000 447 Si c 0.160337 * 0.822231 * 0.135439 * 0.00000 1.000000 448 Si c 0.175884 * 0.257175 * 0.219320 * 0.00000 1.000000 449 Si c 0.895281 * 0.684674 * 0.895297 * 0.00000 1.000000 450 Si c 0.234869 * 0.987719 * 0.156922 * 0.00000 1.000000 451 Si c 0.339546 * 0.992933 * 0.643414 * 0.00000 1.000000 452 Si c 0.991940 * 0.964317 * 0.144195 * 0.00000 1.000000 453 Si c 0.704953 * 0.333079 * 0.010770 * 0.00000 1.000000 454 Si c 0.075198 * 0.828845 * 0.015003 * 0.00000 1.000000 455 Si c 0.215093 * 0.391794 * 0.708802 * 0.00000 1.000000 456 Si c 0.021539 * 0.774095 * 0.062076 * 0.00000 1.000000 457 Si c 0.634361 * 0.429830 * 0.631940 * 0.00000 1.000000 458 Si c 0.403526 * 0.879651 * 0.497126 * 0.00000 1.000000 459 Si c 0.160629 * 0.549988 * 0.023982 * 0.00000 1.000000 460 Si c 0.797368 * 0.151873 * 0.445439 * 0.00000 1.000000 461 Si c 0.732798 * 0.202486 * 0.560422 * 0.00000 1.000000 462 Si c 0.710680 * 0.468195 * 0.075340 * 0.00000 1.000000 463 Si c 0.164288 * 0.414951 * 0.578513 * 0.00000 1.000000 464 Si c 0.182683 * 0.001293 * 0.875874 * 0.00000 1.000000 465 Si c 0.475253 * 0.547453 * 0.479942 * 0.00000 1.000000 466 Si c 0.835764 * 0.822554 * 0.907950 * 0.00000 1.000000 467 Si c 0.616177 * 0.337658 * 0.438666 * 0.00000 1.000000 468 Si c 0.887315 * 0.723708 * 0.169970 * 0.00000 1.000000 469 Si c 0.793464 * 0.090420 * 0.824301 * 0.00000 1.000000 470 Si c 0.279810 * 0.593141 * 0.271842 * 0.00000 1.000000 471 Si c 0.192137 * 0.249115 * 0.135409 * 0.00000 1.000000 472 Si c 0.919375 * 0.417789 * 0.908230 * 0.00000 1.000000 473 Si c 0.825421 * 0.057076 * 0.181836 * 0.00000 1.000000 474 Si c 0.799739 * 0.414306 * 0.552418 * 0.00000 1.000000 475 Si c 0.997333 * 0.793676 * 0.827928 * 0.00000 1.000000 476 Si c 0.410825 * 0.764542 * 0.925474 * 0.00000 1.000000 477 Si c 0.568813 * 0.083545 * 0.734345 * 0.00000 1.000000 478 Si c 0.280195 * 0.413609 * 0.658256 * 0.00000 1.000000 479 Si c 0.818509 * 0.440593 * 0.988035 * 0.00000 1.000000 480 Si c 0.426895 * 0.055552 * 0.168004 * 0.00000 1.000000 481 Si c 0.441376 * 0.175627 * 0.299784 * 0.00000 1.000000 482 Si c 0.804131 * 0.707148 * 0.184457 * 0.00000 1.000000 483 Si c 0.521694 * 0.833254 * 0.568840 * 0.00000 1.000000 484 Si c 0.231627 * 0.521800 * 0.858098 * 0.00000 1.000000 485 Si c 0.650308 * 0.686710 * 0.060226 * 0.00000 1.000000 486 Si c 0.689788 * 0.556691 * 0.075209 * 0.00000 1.000000 487 Si c 0.897627 * 0.895184 * 0.221665 * 0.00000 1.000000 488 Si c 0.701658 * 0.800019 * 0.105934 * 0.00000 1.000000 489 Si c 0.585901 * 0.175921 * 0.420845 * 0.00000 1.000000 490 Si c 0.335147 * 0.623681 * 0.611062 * 0.00000 1.000000 491 Si c 0.438677 * 0.573004 * 0.554377 * 0.00000 1.000000 492 Si c 0.427643 * 0.737165 * 0.597739 * 0.00000 1.000000 493 Si c 0.982653 * 0.562730 * 0.474570 * 0.00000 1.000000 494 Si c 0.112709 * 0.832177 * 0.565574 * 0.00000 1.000000 495 Si c 0.687898 * 0.939165 * 0.078539 * 0.00000 1.000000 496 Si c 0.642138 * 0.822689 * 0.674777 * 0.00000 1.000000 497 Si c 0.003590 * 0.609182 * 0.299622 * 0.00000 1.000000 498 Si c 0.847580 * 0.907261 * 0.906648 * 0.00000 1.000000 499 Si c 0.729712 * 0.977885 * 0.892798 * 0.00000 1.000000 500 Si c 0.887956 * 0.552963 * 0.577797 * 0.00000 1.000000 501 Si c 0.675044 * 0.478548 * 0.231791 * 0.00000 1.000000 502 Si c 0.232614 * 0.806384 * 0.087266 * 0.00000 1.000000 503 Si c 0.636903 * 0.515985 * 0.821239 * 0.00000 1.000000 504 Si c 0.058254 * 0.694904 * 0.488764 * 0.00000 1.000000 505 Si c 0.808615 * 0.007220 * 0.548594 * 0.00000 1.000000 506 Si c 0.649964 * 0.201028 * 0.535569 * 0.00000 1.000000 507 Si c 0.578465 * 0.373614 * 0.670624 * 0.00000 1.000000 508 Si c 0.793847 * 0.247367 * 0.355814 * 0.00000 1.000000 509 Si c 0.449641 * 0.329034 * 0.099504 * 0.00000 1.000000 510 Si c 0.498377 * 0.002720 * 0.492550 * 0.00000 1.000000 511 Si c 0.106382 * 0.562764 * 0.150570 * 0.00000 1.000000 512 Si c 0.074341 * 0.598184 * 0.604562 * 0.00000 1.000000 513 Si c 0.315903 * 0.293068 * 0.864006 * 0.00000 1.000000 514 Si c 0.274269 * 0.606112 * 0.957520 * 0.00000 1.000000 515 Si c 0.644934 * 0.962670 * 0.800862 * 0.00000 1.000000 516 Si c 0.458387 * 0.207142 * 0.222181 * 0.00000 1.000000 517 Si c 0.471834 * 0.858210 * 0.168249 * 0.00000 1.000000 518 Si c 0.249610 * 0.728436 * 0.828150 * 0.00000 1.000000 519 Si c 0.047551 * 0.364835 * 0.459748 * 0.00000 1.000000 520 Si c 0.358838 * 0.204994 * 0.656286 * 0.00000 1.000000 521 Si c 0.673606 * 0.917523 * 0.918896 * 0.00000 1.000000 522 Si c 0.809337 * 0.067209 * 0.338490 * 0.00000 1.000000 523 Si c 0.139983 * 0.199163 * 0.365629 * 0.00000 1.000000 524 Si c 0.100797 * 0.574217 * 0.819657 * 0.00000 1.000000 525 Si c 0.149532 * 0.439508 * 0.495707 * 0.00000 1.000000 526 Si c 0.587158 * 0.625752 * 0.889618 * 0.00000 1.000000 527 Si c 0.081832 * 0.961746 * 0.001138 * 0.00000 1.000000 528 Si c 0.464186 * 0.945895 * 0.742384 * 0.00000 1.000000 529 Si c 0.750100 * 0.666378 * 0.522264 * 0.00000 1.000000 530 Si c 0.157736 * 0.828362 * 0.979053 * 0.00000 1.000000 531 Si c 0.165942 * 0.122195 * 0.223338 * 0.00000 1.000000 532 Si c 0.535073 * 0.299731 * 0.448370 * 0.00000 1.000000 533 Si c 0.250199 * 0.252704 * 0.712899 * 0.00000 1.000000 534 Si c 0.234732 * 0.122410 * 0.272735 * 0.00000 1.000000 535 Si c 0.175266 * 0.287343 * 0.879257 * 0.00000 1.000000 536 Si c 0.516528 * 0.128901 * 0.609245 * 0.00000 1.000000 537 Si c 0.117338 * 0.131336 * 0.017562 * 0.00000 1.000000 538 Si c 0.861255 * 0.245629 * 0.117852 * 0.00000 1.000000 539 Si c 0.682366 * 0.766161 * 0.618735 * 0.00000 1.000000 540 Si c 0.736474 * 0.834915 * 0.527165 * 0.00000 1.000000 541 Si c 0.861989 * 0.132856 * 0.704105 * 0.00000 1.000000 542 Si c 0.044702 * 0.861212 * 0.723199 * 0.00000 1.000000 543 Si c 0.469079 * 0.829241 * 0.837675 * 0.00000 1.000000 544 Si c 0.483524 * 0.852592 * 0.489886 * 0.00000 1.000000 545 Si c 0.092375 * 0.931551 * 0.718571 * 0.00000 1.000000 546 Si c 0.108649 * 0.058184 * 0.222667 * 0.00000 1.000000 547 Si c 0.884812 * 0.419388 * 0.829688 * 0.00000 1.000000 548 Si c 0.283350 * 0.684821 * 0.722828 * 0.00000 1.000000 549 Si c 0.389954 * 0.695673 * 0.360667 * 0.00000 1.000000 550 Si c 0.166814 * 0.806077 * 0.893947 * 0.00000 1.000000 551 Si c 0.119577 * 0.463750 * 0.252146 * 0.00000 1.000000 552 Si c 0.859666 * 0.092465 * 0.459707 * 0.00000 1.000000 553 Si c 0.633896 * 0.227172 * 0.100431 * 0.00000 1.000000 554 Si c 0.677306 * 0.114221 * 0.643976 * 0.00000 1.000000 555 Si c 0.634938 * 0.061550 * 0.914834 * 0.00000 1.000000 556 Si c 0.249658 * 0.119513 * 0.799793 * 0.00000 1.000000 557 Si c 0.684015 * 0.053978 * 0.989030 * 0.00000 1.000000 558 Si c 0.635522 * 0.288728 * 0.042167 * 0.00000 1.000000 559 Si c 0.834953 * 0.841735 * 0.693114 * 0.00000 1.000000 560 Si c 0.823490 * 0.912597 * 0.107747 * 0.00000 1.000000 561 Si c 0.995086 * 0.266910 * 0.734914 * 0.00000 1.000000 562 Si c 0.280058 * 0.173122 * 0.052707 * 0.00000 1.000000 563 Si c 0.023345 * 0.854220 * 0.452010 * 0.00000 1.000000 564 Si c 0.775702 * 0.599523 * 0.098077 * 0.00000 1.000000 565 Si c 0.258813 * 0.409092 * 0.475635 * 0.00000 1.000000 566 Si c 0.977186 * 0.869849 * 0.237035 * 0.00000 1.000000 567 Si c 0.956669 * 0.467897 * 0.717140 * 0.00000 1.000000 568 Si c 0.028959 * 0.076090 * 0.257315 * 0.00000 1.000000 569 Si c 0.629225 * 0.122114 * 0.259595 * 0.00000 1.000000 570 Si c 0.986047 * 0.900319 * 0.575427 * 0.00000 1.000000 571 Si c 0.755168 * 0.796401 * 0.924269 * 0.00000 1.000000 572 Si c 0.482291 * 0.548384 * 0.217763 * 0.00000 1.000000 573 Si c 0.614376 * 0.741484 * 0.493113 * 0.00000 1.000000 574 Si c 0.921568 * 0.010517 * 0.626316 * 0.00000 1.000000 575 Si c 0.095528 * 0.979746 * 0.792830 * 0.00000 1.000000 576 Si c 0.309215 * 0.678425 * 0.924940 * 0.00000 1.000000 577 Si c 0.262934 * 0.882684 * 0.064653 * 0.00000 1.000000 578 Si c 0.474678 * 0.272293 * 0.642129 * 0.00000 1.000000 579 Si c 0.529424 * 0.712024 * 0.788996 * 0.00000 1.000000 580 Si c 0.578125 * 0.306643 * 0.801457 * 0.00000 1.000000 581 Si c 0.982443 * 0.772922 * 0.345831 * 0.00000 1.000000 582 Si c 0.765205 * 0.676388 * 0.856385 * 0.00000 1.000000 583 Si c 0.842717 * 0.855631 * 0.168613 * 0.00000 1.000000 584 Si c 0.235510 * 0.760148 * 0.748029 * 0.00000 1.000000 585 Si c 0.882403 * 0.575549 * 0.366220 * 0.00000 1.000000 586 Si c 0.748103 * 0.242399 * 0.906466 * 0.00000 1.000000 587 Si c 0.528966 * 0.079425 * 0.354575 * 0.00000 1.000000 588 Si c 0.933440 * 0.214318 * 0.401199 * 0.00000 1.000000 589 Si c 0.489951 * 0.357286 * 0.555293 * 0.00000 1.000000 590 Si c 0.623379 * 0.166630 * 0.835427 * 0.00000 1.000000 591 Si c 0.771117 * 0.722773 * 0.263132 * 0.00000 1.000000 592 Si c 0.674066 * 0.608079 * 0.442399 * 0.00000 1.000000 593 Si c 0.171410 * 0.520839 * 0.475126 * 0.00000 1.000000 594 Si c 0.397787 * 0.532414 * 0.113350 * 0.00000 1.000000 595 Si c 0.750761 * 0.727989 * 0.116944 * 0.00000 1.000000 596 Si c 0.641531 * 0.993585 * 0.028806 * 0.00000 1.000000 597 Si c 0.914063 * 0.967844 * 0.177644 * 0.00000 1.000000 598 Si c 0.000661 * 0.179519 * 0.633709 * 0.00000 1.000000 599 Si c 0.260506 * 0.160891 * 0.509278 * 0.00000 1.000000 600 Si c 0.322451 * 0.158231 * 0.905074 * 0.00000 1.000000 601 Si c 0.267233 * 0.519150 * 0.103490 * 0.00000 1.000000 602 Si c 0.423187 * 0.572253 * 0.281485 * 0.00000 1.000000 603 Si c 0.435456 * 0.065830 * 0.854747 * 0.00000 1.000000 604 Si c 0.635876 * 0.147739 * 0.917233 * 0.00000 1.000000 605 Si c 0.500123 * 0.230375 * 0.333096 * 0.00000 1.000000 606 Si c 0.122730 * 0.438231 * 0.955641 * 0.00000 1.000000 607 Si c 0.637837 * 0.061954 * 0.447051 * 0.00000 1.000000 608 Si c 0.981813 * 0.616402 * 0.696451 * 0.00000 1.000000 609 Si c 0.983068 * 0.974822 * 0.904296 * 0.00000 1.000000 610 Si c 0.588840 * 0.252106 * 0.573777 * 0.00000 1.000000 611 Si c 0.936319 * 0.949153 * 0.782999 * 0.00000 1.000000 612 Si c 0.160898 * 0.459318 * 0.706302 * 0.00000 1.000000 613 Si c 0.703155 * 0.336536 * 0.597409 * 0.00000 1.000000 614 Si c 0.915678 * 0.843280 * 0.726200 * 0.00000 1.000000 615 Si c 0.415638 * 0.971068 * 0.178405 * 0.00000 1.000000 616 Si c 0.649319 * 0.380671 * 0.368119 * 0.00000 1.000000 617 Si c 0.069420 * 0.701500 * 0.903578 * 0.00000 1.000000 618 Si c 0.493881 * 0.946083 * 0.370034 * 0.00000 1.000000 619 Si c 0.325070 * 0.752879 * 0.266039 * 0.00000 1.000000 620 Si c 0.074731 * 0.721552 * 0.252671 * 0.00000 1.000000 621 Si c 0.381784 * 0.717263 * 0.803569 * 0.00000 1.000000 622 Si c 0.247738 * 0.828323 * 0.612937 * 0.00000 1.000000 623 Si c 0.430814 * 0.345105 * 0.270519 * 0.00000 1.000000 624 Si c 0.199088 * 0.031753 * 0.955479 * 0.00000 1.000000 625 Si c 0.607938 * 0.576674 * 0.489542 * 0.00000 1.000000 626 Si c 0.547977 * 0.415116 * 0.263585 * 0.00000 1.000000 627 Si c 0.808755 * 0.139974 * 0.289155 * 0.00000 1.000000 628 Si c 0.211427 * 0.156876 * 0.345748 * 0.00000 1.000000 629 Si c 0.574409 * 0.602578 * 0.734525 * 0.00000 1.000000 630 Si c 0.383242 * 0.797603 * 0.838581 * 0.00000 1.000000 631 Si c 0.584134 * 0.637310 * 0.083374 * 0.00000 1.000000 632 Si c 0.740219 * 0.491297 * 0.700321 * 0.00000 1.000000 633 Si c 0.878031 * 0.230120 * 0.031966 * 0.00000 1.000000 634 Si c 0.043792 * 0.514260 * 0.622007 * 0.00000 1.000000 635 Si c 0.049670 * 0.105143 * 0.865225 * 0.00000 1.000000 636 Si c 0.657120 * 0.799563 * 0.543485 * 0.00000 1.000000 637 Si c 0.608594 * 0.954202 * 0.961071 * 0.00000 1.000000 638 Si c 0.196276 * 0.643415 * 0.932291 * 0.00000 1.000000 639 Si c 0.326048 * 0.318969 * 0.006166 * 0.00000 1.000000 640 Si c 0.851283 * 0.795069 * 0.042895 * 0.00000 1.000000 641 Si c 0.998323 * 0.138048 * 0.926550 * 0.00000 1.000000 642 Si c 0.399043 * 0.049406 * 0.324634 * 0.00000 1.000000 643 Si c 0.326754 * 0.547712 * 0.159873 * 0.00000 1.000000 644 Si c 0.161054 * 0.727948 * 0.721364 * 0.00000 1.000000 645 Si c 0.037819 * 0.090256 * 0.396845 * 0.00000 1.000000 646 Si c 0.526754 * 0.980273 * 0.790585 * 0.00000 1.000000 647 Si c 0.670879 * 0.485332 * 0.901216 * 0.00000 1.000000 648 Si c 0.756538 * 0.554359 * 0.985377 * 0.00000 1.000000 649 Si c 0.440750 * 0.546419 * 0.901850 * 0.00000 1.000000 650 Si c 0.778328 * 0.657122 * 0.606010 * 0.00000 1.000000 651 Si c 0.723823 * 0.237583 * 0.695848 * 0.00000 1.000000 652 Si c 0.970496 * 0.350767 * 0.424791 * 0.00000 1.000000 653 Si c 0.191251 * 0.506028 * 0.339382 * 0.00000 1.000000 654 Si c 0.901510 * 0.432254 * 0.661034 * 0.00000 1.000000 655 Si c 0.291007 * 0.757219 * 0.128482 * 0.00000 1.000000 656 Si c 0.069406 * 0.457154 * 0.081823 * 0.00000 1.000000 657 Si c 0.427768 * 0.473990 * 0.217301 * 0.00000 1.000000 658 Si c 0.234396 * 0.586473 * 0.056304 * 0.00000 1.000000 659 Si c 0.944038 * 0.735400 * 0.947137 * 0.00000 1.000000 660 Si c 0.278436 * 0.824075 * 0.693252 * 0.00000 1.000000 661 Si c 0.586035 * 0.269070 * 0.973500 * 0.00000 1.000000 662 Si c 0.704329 * 0.653633 * 0.121520 * 0.00000 1.000000 663 Si c 0.025277 * 0.578457 * 0.025680 * 0.00000 1.000000 664 Si c 0.037215 * 0.916477 * 0.507940 * 0.00000 1.000000 665 Si c 0.619320 * 0.358166 * 0.093633 * 0.00000 1.000000 666 Si c 0.541100 * 0.526113 * 0.637654 * 0.00000 1.000000 667 Si c 0.431554 * 0.456311 * 0.132463 * 0.00000 1.000000 668 Si c 0.469905 * 0.717182 * 0.474518 * 0.00000 1.000000 669 Si c 0.763459 * 0.321484 * 0.802504 * 0.00000 1.000000 670 Si c 0.744829 * 0.185840 * 0.323433 * 0.00000 1.000000 671 Si c 0.861803 * 0.265511 * 0.702459 * 0.00000 1.000000 672 Si c 0.303827 * 0.424025 * 0.250952 * 0.00000 1.000000 673 Si c 0.272028 * 0.504387 * 0.558537 * 0.00000 1.000000 674 Si c 0.589915 * 0.988664 * 0.271727 * 0.00000 1.000000 675 Si c 0.053200 * 0.463292 * 0.375878 * 0.00000 1.000000 676 Si c 0.926221 * 0.419540 * 0.396945 * 0.00000 1.000000 677 Si c 0.297340 * 0.178552 * 0.257212 * 0.00000 1.000000 678 Si c 0.743732 * 0.176160 * 0.640818 * 0.00000 1.000000 679 Si c 0.377596 * 0.672108 * 0.031929 * 0.00000 1.000000 680 Si c 0.070967 * 0.820000 * 0.792787 * 0.00000 1.000000 681 Si c 0.119800 * 0.092391 * 0.704763 * 0.00000 1.000000 682 Si c 0.457337 * 0.293511 * 0.208227 * 0.00000 1.000000 683 Si c 0.722293 * 0.068569 * 0.784163 * 0.00000 1.000000 684 Si c 0.551367 * 0.858558 * 0.137911 * 0.00000 1.000000 685 Si c 0.837978 * 0.342616 * 0.578343 * 0.00000 1.000000 686 Si c 0.080491 * 0.318125 * 0.115989 * 0.00000 1.000000 687 Si c 0.809853 * 0.366326 * 0.096750 * 0.00000 1.000000 688 Si c 0.143650 * 0.445694 * 0.875590 * 0.00000 1.000000 689 Si c 0.735849 * 0.938304 * 0.440815 * 0.00000 1.000000 690 Si c 0.190817 * 0.312913 * 0.684751 * 0.00000 1.000000 691 Si c 0.610489 * 0.556389 * 0.672999 * 0.00000 1.000000 692 Si c 0.754074 * 0.368195 * 0.264055 * 0.00000 1.000000 693 Si c 0.565048 * 0.187216 * 0.952514 * 0.00000 1.000000 694 Si c 0.680657 * 0.640205 * 0.208052 * 0.00000 1.000000 695 Si c 0.058799 * 0.930005 * 0.922864 * 0.00000 1.000000 696 Si c 0.774291 * 0.233034 * 0.082947 * 0.00000 1.000000 697 Si c 0.848852 * 0.294971 * 0.985991 * 0.00000 1.000000 698 Si c 0.686502 * 0.019733 * 0.190305 * 0.00000 1.000000 699 Si c 0.756339 * 0.424723 * 0.134096 * 0.00000 1.000000 700 Si c 0.847608 * 0.292955 * 0.788021 * 0.00000 1.000000 701 Si c 0.765558 * 0.994680 * 0.192747 * 0.00000 1.000000 702 Si c 0.902915 * 0.317614 * 0.316448 * 0.00000 1.000000 703 Si c 0.386762 * 0.839153 * 0.758767 * 0.00000 1.000000 704 Si c 0.377178 * 0.249333 * 0.441316 * 0.00000 1.000000 705 Si c 0.804379 * 0.782686 * 0.542583 * 0.00000 1.000000 706 Si c 0.691641 * 0.578183 * 0.794002 * 0.00000 1.000000 707 Si c 0.011794 * 0.113812 * 0.133376 * 0.00000 1.000000 708 Si c 0.387061 * 0.970538 * 0.771771 * 0.00000 1.000000 709 Si c 0.543535 * 0.701202 * 0.522735 * 0.00000 1.000000 710 Si c 0.594748 * 0.000370 * 0.742687 * 0.00000 1.000000 711 Si c 0.844057 * 0.153716 * 0.931825 * 0.00000 1.000000 712 Si c 0.525504 * 0.625117 * 0.018544 * 0.00000 1.000000 713 Si c 0.310955 * 0.020409 * 0.870550 * 0.00000 1.000000 714 Si c 0.185477 * 0.643336 * 0.530767 * 0.00000 1.000000 715 Si c 0.072584 * 0.238617 * 0.709306 * 0.00000 1.000000 716 Si c 0.584687 * 0.726134 * 0.355320 * 0.00000 1.000000 717 Si c 0.365269 * 0.687365 * 0.226005 * 0.00000 1.000000 718 Si c 0.052250 * 0.995339 * 0.476947 * 0.00000 1.000000 719 Si c 0.410516 * 0.387065 * 0.923219 * 0.00000 1.000000 720 Si c 0.917475 * 0.690095 * 0.582611 * 0.00000 1.000000 721 Si c 0.070127 * 0.726170 * 0.640616 * 0.00000 1.000000 722 Si c 0.688626 * 0.090234 * 0.143114 * 0.00000 1.000000 723 Si c 0.126416 * 0.359023 * 0.982577 * 0.00000 1.000000 724 Si c 0.863896 * 0.173909 * 0.163905 * 0.00000 1.000000 725 Si c 0.445033 * 0.424955 * 0.994562 * 0.00000 1.000000 726 Si c 0.364575 * 0.483892 * 0.737562 * 0.00000 1.000000 727 Si c 0.840686 * 0.318801 * 0.160025 * 0.00000 1.000000 728 Si c 0.495699 * 0.066812 * 0.219891 * 0.00000 1.000000 729 Si c 0.843445 * 0.263538 * 0.288695 * 0.00000 1.000000 730 Si c 0.997945 * 0.576760 * 0.879374 * 0.00000 1.000000 731 Si c 0.964365 * 0.095827 * 0.204579 * 0.00000 1.000000 732 Si c 0.012914 * 0.768573 * 0.907936 * 0.00000 1.000000 733 Si c 0.949883 * 0.165845 * 0.706563 * 0.00000 1.000000 734 Si c 0.260097 * 0.651789 * 0.645986 * 0.00000 1.000000 735 Si c 0.050562 * 0.421866 * 0.222107 * 0.00000 1.000000 736 Si c 0.694857 * 0.077134 * 0.513806 * 0.00000 1.000000 737 Si c 0.278839 * 0.072350 * 0.733929 * 0.00000 1.000000 738 Si c 0.750820 * 0.513803 * 0.238259 * 0.00000 1.000000 739 Si c 0.461905 * 0.423734 * 0.277923 * 0.00000 1.000000 740 Si c 0.495123 * 0.674694 * 0.282551 * 0.00000 1.000000 741 Si c 0.061500 * 0.438474 * 0.501762 * 0.00000 1.000000 742 Si c 0.708688 * 0.421471 * 0.578840 * 0.00000 1.000000 743 Si c 0.297720 * 0.492553 * 0.685285 * 0.00000 1.000000 744 Si c 0.831555 * 0.239444 * 0.920822 * 0.00000 1.000000 745 Si c 0.251345 * 0.787923 * 0.888489 * 0.00000 1.000000 746 Si c 0.121092 * 0.770118 * 0.382049 * 0.00000 1.000000 747 Si c 0.039421 * 0.019450 * 0.848904 * 0.00000 1.000000 748 Si c 0.215319 * 0.316954 * 0.089109 * 0.00000 1.000000 749 Si c 0.196341 * 0.621134 * 0.385890 * 0.00000 1.000000 750 Si c 0.362615 * 0.949740 * 0.241838 * 0.00000 1.000000 751 Si c 0.663612 * 0.698719 * 0.340497 * 0.00000 1.000000 752 Si c 0.330319 * 0.056623 * 0.004748 * 0.00000 1.000000 753 Si c 0.813588 * 0.088069 * 0.573636 * 0.00000 1.000000 754 Si c 0.129598 * 0.735804 * 0.856554 * 0.00000 1.000000 755 Si c 0.565662 * 0.115262 * 0.199973 * 0.00000 1.000000 756 Si c 0.255463 * 0.684027 * 0.156281 * 0.00000 1.000000 757 Si c 0.821243 * 0.608843 * 0.975621 * 0.00000 1.000000 758 Si c 0.133911 * 0.731611 * 0.458341 * 0.00000 1.000000 759 Si c 0.921561 * 0.345738 * 0.959195 * 0.00000 1.000000 760 Si c 0.318398 * 0.320883 * 0.338088 * 0.00000 1.000000 761 Si c 0.004241 * 0.642513 * 0.442604 * 0.00000 1.000000 762 Si c 0.101162 * 0.624560 * 0.524309 * 0.00000 1.000000 763 Si c 0.395648 * 0.711806 * 0.522406 * 0.00000 1.000000 764 Si c 0.268344 * 0.063440 * 0.137950 * 0.00000 1.000000 765 Si c 0.088658 * 0.539046 * 0.071098 * 0.00000 1.000000 766 Si c 0.132462 * 0.641478 * 0.147437 * 0.00000 1.000000 767 Si c 0.690928 * 0.679633 * 0.706060 * 0.00000 1.000000 768 Si c 0.523283 * 0.652274 * 0.937697 * 0.00000 1.000000 769 Si c 0.672968 * 0.834367 * 0.753322 * 0.00000 1.000000 770 Si c 0.613289 * 0.595157 * 0.239314 * 0.00000 1.000000 771 Si c 0.746638 * 0.317097 * 0.669233 * 0.00000 1.000000 772 Si c 0.854237 * 0.473660 * 0.599073 * 0.00000 1.000000 773 Si c 0.312325 * 0.843541 * 0.866572 * 0.00000 1.000000 774 Si c 0.507549 * 0.072939 * 0.674675 * 0.00000 1.000000 775 Si c 0.713833 * 0.100593 * 0.057407 * 0.00000 1.000000 776 Si c 0.378210 * 0.259924 * 0.356824 * 0.00000 1.000000 777 Si c 0.747809 * 0.196965 * 0.768822 * 0.00000 1.000000 778 Si c 0.566812 * 0.106221 * 0.467112 * 0.00000 1.000000 779 Si c 0.478446 * 0.428170 * 0.412593 * 0.00000 1.000000 780 Si c 0.696380 * 0.330444 * 0.318383 * 0.00000 1.000000 781 Si c 0.267361 * 0.982637 * 0.587713 * 0.00000 1.000000 782 Si c 0.170086 * 0.277976 * 0.358190 * 0.00000 1.000000 783 Si c 0.886272 * 0.966967 * 0.095852 * 0.00000 1.000000 784 Si c 0.132078 * 0.214947 * 0.019517 * 0.00000 1.000000 785 Si c 0.149212 * 0.204921 * 0.796916 * 0.00000 1.000000 786 Si c 0.488017 * 0.853098 * 0.650232 * 0.00000 1.000000 787 Si c 0.259595 * 0.253937 * 0.242159 * 0.00000 1.000000 788 Si c 0.346143 * 0.493403 * 0.225270 * 0.00000 1.000000 789 Si c 0.179167 * 0.081820 * 0.835977 * 0.00000 1.000000 790 Si c 0.985505 * 0.082626 * 0.728520 * 0.00000 1.000000 791 Si c 0.796459 * 0.555129 * 0.364242 * 0.00000 1.000000 792 Si c 0.771494 * 0.485950 * 0.317628 * 0.00000 1.000000 793 Si c 0.226919 * 0.434022 * 0.856040 * 0.00000 1.000000 794 Si c 0.864396 * 0.442745 * 0.223632 * 0.00000 1.000000 795 Si c 0.218185 * 0.954069 * 0.689936 * 0.00000 1.000000 796 Si c 0.985891 * 0.902160 * 0.085897 * 0.00000 1.000000 797 Si c 0.902368 * 0.546208 * 0.445901 * 0.00000 1.000000 798 Si c 0.921153 * 0.489383 * 0.794646 * 0.00000 1.000000 799 Si c 0.545937 * 0.914460 * 0.075218 * 0.00000 1.000000 800 Si c 0.160456 * 0.516878 * 0.198749 * 0.00000 1.000000 801 Si c 0.367590 * 0.224339 * 0.870869 * 0.00000 1.000000 802 Si c 0.391120 * 0.282717 * 0.152836 * 0.00000 1.000000 803 Si c 0.947936 * 0.232482 * 0.594107 * 0.00000 1.000000 804 Si c 0.725354 * 0.753488 * 0.855449 * 0.00000 1.000000 805 Si c 0.341136 * 0.830154 * 0.467754 * 0.00000 1.000000 806 Si c 0.767319 * 0.854347 * 0.214500 * 0.00000 1.000000 807 Si c 0.055233 * 0.326759 * 0.944399 * 0.00000 1.000000 808 Si c 0.386692 * 0.126965 * 0.641431 * 0.00000 1.000000 809 Si c 0.761450 * 0.132369 * 0.520751 * 0.00000 1.000000 810 Si c 0.756603 * 0.724998 * 0.970408 * 0.00000 1.000000 811 Si c 0.994580 * 0.225865 * 0.180805 * 0.00000 1.000000 812 Si c 0.302630 * 0.615424 * 0.779105 * 0.00000 1.000000 813 Si c 0.576142 * 0.214757 * 0.289984 * 0.00000 1.000000 814 Si c 0.599000 * 0.425554 * 0.975015 * 0.00000 1.000000 815 Si c 0.292817 * 0.531201 * 0.916699 * 0.00000 1.000000 816 Si c 0.271452 * 0.894181 * 0.810124 * 0.00000 1.000000 817 Si c 0.957105 * 0.280801 * 0.903543 * 0.00000 1.000000 818 Si c 0.525364 * 0.393218 * 0.010515 * 0.00000 1.000000 819 Si c 0.421568 * 0.115446 * 0.441520 * 0.00000 1.000000 820 Si c 0.390639 * 0.450757 * 0.528258 * 0.00000 1.000000 821 Si c 0.069611 * 0.650771 * 0.681122 * 0.00000 1.000000 822 Si c 0.495491 * 0.759904 * 0.277786 * 0.00000 1.000000 823 Si c 0.018018 * 0.404208 * 0.717126 * 0.00000 1.000000 824 Si c 0.019706 * 0.131333 * 0.323360 * 0.00000 1.000000 825 Si c 0.372161 * 0.529076 * 0.032809 * 0.00000 1.000000 826 Si c 0.993347 * 0.854095 * 0.318143 * 0.00000 1.000000 827 Si c 0.219807 * 0.200319 * 0.576615 * 0.00000 1.000000 828 Si c 0.030258 * 0.032539 * 0.108647 * 0.00000 1.000000 829 Si c 0.234088 * 0.204356 * 0.787177 * 0.00000 1.000000 830 Si c 0.315993 * 0.359531 * 0.421062 * 0.00000 1.000000 831 Si c 0.959980 * 0.392264 * 0.125750 * 0.00000 1.000000 832 Si c 0.707574 * 0.404781 * 0.201360 * 0.00000 1.000000 833 Si c 0.075455 * 0.195517 * 0.307745 * 0.00000 1.000000 834 Si c 0.559850 * 0.004719 * 0.553477 * 0.00000 1.000000 835 Si c 0.148502 * 0.041508 * 0.767453 * 0.00000 1.000000 836 Si c 0.931859 * 0.439086 * 0.061190 * 0.00000 1.000000 837 Si c 0.306193 * 0.891158 * 0.207298 * 0.00000 1.000000 838 Si c 0.093778 * 0.163473 * 0.746103 * 0.00000 1.000000 839 Si c 0.292284 * 0.895907 * 0.582201 * 0.00000 1.000000 840 Si c 0.796570 * 0.965064 * 0.714490 * 0.00000 1.000000 841 Si c 0.806269 * 0.837846 * 0.773424 * 0.00000 1.000000 842 Si c 0.369061 * 0.557100 * 0.785022 * 0.00000 1.000000 843 Si c 0.154150 * 0.712081 * 0.046491 * 0.00000 1.000000 844 Si c 0.452779 * 0.371219 * 0.750145 * 0.00000 1.000000 845 Si c 0.891752 * 0.562678 * 0.959614 * 0.00000 1.000000 846 Si c 0.480225 * 0.892964 * 0.894480 * 0.00000 1.000000 847 Si c 0.081053 * 0.015859 * 0.395573 * 0.00000 1.000000 848 Si c 0.871024 * 0.556548 * 0.822250 * 0.00000 1.000000 849 Si c 0.212725 * 0.843098 * 0.464669 * 0.00000 1.000000 850 Si c 0.688337 * 0.289295 * 0.453797 * 0.00000 1.000000 851 Si c 0.631921 * 0.770502 * 0.067039 * 0.00000 1.000000 852 Si c 0.673166 * 0.452249 * 0.505413 * 0.00000 1.000000 853 Si c 0.604271 * 0.380445 * 0.900425 * 0.00000 1.000000 854 Si c 0.543087 * 0.482313 * 0.208094 * 0.00000 1.000000 855 Si c 0.423902 * 0.088261 * 0.708308 * 0.00000 1.000000 856 Si c 0.410532 * 0.817753 * 0.627258 * 0.00000 1.000000 857 Si c 0.063099 * 0.298259 * 0.514416 * 0.00000 1.000000 858 Si c 0.844696 * 0.022240 * 0.826785 * 0.00000 1.000000 859 Si c 0.245795 * 0.765063 * 0.554476 * 0.00000 1.000000 860 Si c 0.324600 * 0.161610 * 0.180372 * 0.00000 1.000000 861 Si c 0.378683 * 0.884203 * 0.579168 * 0.00000 1.000000 862 Si c 0.118062 * 0.191877 * 0.230574 * 0.00000 1.000000 863 Si c 0.517849 * 0.052078 * 0.839906 * 0.00000 1.000000 864 Si c 0.720149 * 0.358612 * 0.738145 * 0.00000 1.000000 865 Si c 0.921738 * 0.507497 * 0.233803 * 0.00000 1.000000 866 Si c 0.983418 * 0.951838 * 0.642587 * 0.00000 1.000000 867 Si c 0.243274 * 0.294153 * 0.010771 * 0.00000 1.000000 868 Si c 0.398784 * 0.197001 * 0.159501 * 0.00000 1.000000 869 Si c 0.822240 * 0.012223 * 0.990135 * 0.00000 1.000000 870 Si c 0.859531 * 0.624626 * 0.617080 * 0.00000 1.000000 871 Si c 0.754484 * 0.168832 * 0.025005 * 0.00000 1.000000 872 Si c 0.184610 * 0.309427 * 0.434626 * 0.00000 1.000000 873 Si c 0.900663 * 0.358276 * 0.775258 * 0.00000 1.000000 874 Si c 0.502339 * 0.594962 * 0.606174 * 0.00000 1.000000 875 Si c 0.112483 * 0.593391 * 0.374954 * 0.00000 1.000000 876 Si c 0.153995 * 0.556949 * 0.608709 * 0.00000 1.000000 877 Si c 0.784846 * 0.496146 * 0.041315 * 0.00000 1.000000 878 Si c 0.111847 * 0.033111 * 0.525710 * 0.00000 1.000000 879 Si c 0.112901 * 0.237471 * 0.102618 * 0.00000 1.000000 880 Si c 0.949758 * 0.992505 * 0.340524 * 0.00000 1.000000 881 Si c 0.248711 * 0.420649 * 0.577892 * 0.00000 1.000000 882 Si c 0.544887 * 0.666627 * 0.154522 * 0.00000 1.000000 883 Si c 0.828799 * 0.331059 * 0.662206 * 0.00000 1.000000 884 Si c 0.500008 * 0.206323 * 0.074766 * 0.00000 1.000000 885 Si c 0.190067 * 0.973886 * 0.419549 * 0.00000 1.000000 886 Si c 0.104762 * 0.233102 * 0.875130 * 0.00000 1.000000 887 Si c 0.009518 * 0.996763 * 0.280447 * 0.00000 1.000000 888 Si c 0.072551 * 0.879860 * 0.326051 * 0.00000 1.000000 889 Si c 0.678363 * 0.618142 * 0.357511 * 0.00000 1.000000 890 Si c 0.880290 * 0.579073 * 0.178324 * 0.00000 1.000000 891 Si c 0.046665 * 0.553599 * 0.947796 * 0.00000 1.000000 892 Si c 0.440725 * 0.602151 * 0.762008 * 0.00000 1.000000 893 Si c 0.489374 * 0.789686 * 0.429674 * 0.00000 1.000000 894 Si c 0.930992 * 0.932251 * 0.021572 * 0.00000 1.000000 895 Si c 0.438613 * 0.978375 * 0.988990 * 0.00000 1.000000 896 Si c 0.104855 * 0.509894 * 0.328744 * 0.00000 1.000000 897 Si c 0.699944 * 0.944129 * 0.522576 * 0.00000 1.000000 898 Si c 0.102927 * 0.322619 * 0.329504 * 0.00000 1.000000 899 Si c 0.828198 * 0.155458 * 0.781062 * 0.00000 1.000000 900 Si c 0.912484 * 0.954072 * 0.481210 * 0.00000 1.000000 901 Si c 0.635491 * 0.253893 * 0.838561 * 0.00000 1.000000 902 Si c 0.687052 * 0.819281 * 0.399482 * 0.00000 1.000000 903 Si c 0.614310 * 0.937902 * 0.526952 * 0.00000 1.000000 904 Si c 0.962839 * 0.213760 * 0.035928 * 0.00000 1.000000 905 Si c 0.645318 * 0.523384 * 0.544087 * 0.00000 1.000000 906 Si c 0.514186 * 0.314388 * 0.981148 * 0.00000 1.000000 907 Si c 0.620543 * 0.975029 * 0.662718 * 0.00000 1.000000 908 Si c 0.869242 * 0.995143 * 0.749818 * 0.00000 1.000000 909 Si c 0.018835 * 0.103003 * 0.598722 * 0.00000 1.000000 910 Si c 0.408728 * 0.961125 * 0.602993 * 0.00000 1.000000 911 Si c 0.373345 * 0.948778 * 0.107313 * 0.00000 1.000000 912 Si c 0.965522 * 0.286341 * 0.366204 * 0.00000 1.000000 913 Si c 0.214229 * 0.087480 * 0.388962 * 0.00000 1.000000 914 Si c 0.730108 * 0.286361 * 0.532143 * 0.00000 1.000000 915 Si c 0.800184 * 0.954542 * 0.853937 * 0.00000 1.000000 916 Si c 0.239292 * 0.410853 * 0.195364 * 0.00000 1.000000 917 Si c 0.887984 * 0.796183 * 0.121372 * 0.00000 1.000000 918 Si c 0.797449 * 0.727850 * 0.045189 * 0.00000 1.000000 919 Si c 0.943163 * 0.358547 * 0.636070 * 0.00000 1.000000 920 Si c 0.199828 * 0.280298 * 0.551138 * 0.00000 1.000000 921 Si c 0.410617 * 0.440737 * 0.855249 * 0.00000 1.000000 922 Si c 0.319637 * 0.754951 * 0.505062 * 0.00000 1.000000 923 Si c 0.493520 * 0.189728 * 0.820875 * 0.00000 1.000000 924 Si c 0.632205 * 0.301241 * 0.910265 * 0.00000 1.000000 925 Si c 0.621070 * 0.881578 * 0.188332 * 0.00000 1.000000 926 Si c 0.943839 * 0.543739 * 0.312466 * 0.00000 1.000000 927 Si c 0.199260 * 0.676171 * 0.452925 * 0.00000 1.000000 928 Si c 0.421146 * 0.005050 * 0.527064 * 0.00000 1.000000 929 Si c 0.591599 * 0.435654 * 0.335325 * 0.00000 1.000000 930 Si c 0.491977 * 0.042876 * 0.966689 * 0.00000 1.000000 931 Si c 0.638202 * 0.696489 * 0.639620 * 0.00000 1.000000 932 Si c 0.717370 * 0.041477 * 0.335144 * 0.00000 1.000000 933 Si c 0.128391 * 0.476903 * 0.628798 * 0.00000 1.000000 934 Si c 0.717856 * 0.156458 * 0.188288 * 0.00000 1.000000 935 Si c 0.073815 * 0.964864 * 0.323132 * 0.00000 1.000000 936 Si c 0.754016 * 0.570697 * 0.730792 * 0.00000 1.000000 937 Si c 0.554982 * 0.236207 * 0.137025 * 0.00000 1.000000 938 Si c 0.534557 * 0.378695 * 0.096983 * 0.00000 1.000000 939 Si c 0.807294 * 0.428944 * 0.468020 * 0.00000 1.000000 940 Si c 0.534027 * 0.427358 * 0.528786 * 0.00000 1.000000 941 Si c 0.296994 * 0.804011 * 0.201427 * 0.00000 1.000000 942 Si c 0.569715 * 0.623726 * 0.554591 * 0.00000 1.000000 943 Si c 0.209679 * 0.799767 * 0.205054 * 0.00000 1.000000 944 Si c 0.460981 * 0.285563 * 0.726464 * 0.00000 1.000000 945 Si c 0.441005 * 0.075665 * 0.085854 * 0.00000 1.000000 946 Si c 0.936076 * 0.154767 * 0.342297 * 0.00000 1.000000 947 Si c 0.557377 * 0.017969 * 0.915198 * 0.00000 1.000000 948 Si c 0.451516 * 0.300878 * 0.340316 * 0.00000 1.000000 949 Si c 0.557242 * 0.805734 * 0.687727 * 0.00000 1.000000 950 Si c 0.773843 * 0.111967 * 0.906142 * 0.00000 1.000000 951 Si c 0.907097 * 0.745251 * 0.312875 * 0.00000 1.000000 952 Si c 0.373776 * 0.777689 * 0.336434 * 0.00000 1.000000 953 Si c 0.316045 * 0.345171 * 0.793896 * 0.00000 1.000000 954 Si c 0.636845 * 0.280970 * 0.272750 * 0.00000 1.000000 955 Si c 0.360885 * 0.105086 * 0.376217 * 0.00000 1.000000 956 Si c 0.851821 * 0.291467 * 0.465475 * 0.00000 1.000000 957 Si c 0.743396 * 0.533642 * 0.903938 * 0.00000 1.000000 958 Si c 0.480407 * 0.783786 * 0.977123 * 0.00000 1.000000 959 Si c 0.479193 * 0.883068 * 0.312667 * 0.00000 1.000000 960 Si c 0.545595 * 0.577191 * 0.361093 * 0.00000 1.000000 961 Si c 0.346516 * 0.485243 * 0.359157 * 0.00000 1.000000 962 Si c 0.757999 * 0.618287 * 0.323384 * 0.00000 1.000000 963 Si c 0.964934 * 0.046249 * 0.408140 * 0.00000 1.000000 964 Si c 0.223346 * 0.981322 * 0.244998 * 0.00000 1.000000 965 Si c 0.308639 * 0.527738 * 0.425446 * 0.00000 1.000000 966 Si c 0.281307 * 0.755145 * 0.961580 * 0.00000 1.000000 967 Si c 0.271105 * 0.336244 * 0.542223 * 0.00000 1.000000 968 Si c 0.662244 * 0.407388 * 0.033931 * 0.00000 1.000000 969 Si c 0.140853 * 0.279990 * 0.746945 * 0.00000 1.000000 970 Si c 0.423849 * 0.476380 * 0.675142 * 0.00000 1.000000 971 Si c 0.951684 * 0.769748 * 0.704684 * 0.00000 1.000000 972 Si c 0.010192 * 0.293271 * 0.234399 * 0.00000 1.000000 973 Si c 0.664006 * 0.413330 * 0.849479 * 0.00000 1.000000 974 Si c 0.165246 * 0.833964 * 0.634504 * 0.00000 1.000000 975 Si c 0.406152 * 0.366268 * 0.533793 * 0.00000 1.000000 976 Si c 0.920020 * 0.038195 * 0.864916 * 0.00000 1.000000 977 Si c 0.750191 * 0.854666 * 0.443358 * 0.00000 1.000000 978 Si c 0.924826 * 0.451083 * 0.542841 * 0.00000 1.000000 979 Si c 0.617971 * 0.988519 * 0.405015 * 0.00000 1.000000 980 Si c 0.029388 * 0.026465 * 0.022885 * 0.00000 1.000000 981 Si c 0.535633 * 0.424295 * 0.740474 * 0.00000 1.000000 982 Si c 0.822291 * 0.952035 * 0.315321 * 0.00000 1.000000 983 Si c 0.550317 * 0.125059 * 0.808163 * 0.00000 1.000000 984 Si c 0.867217 * 0.483097 * 0.933813 * 0.00000 1.000000 985 Si c 0.461123 * 0.628940 * 0.679014 * 0.00000 1.000000 986 Si c 0.932606 * 0.173790 * 0.212513 * 0.00000 1.000000 987 Si c 0.537318 * 0.211937 * 0.629834 * 0.00000 1.000000 988 Si c 0.416192 * 0.718355 * 0.164819 * 0.00000 1.000000 989 Si c 0.123440 * 0.121480 * 0.106002 * 0.00000 1.000000 990 Si c 0.308418 * 0.627429 * 0.196936 * 0.00000 1.000000 991 Si c 0.568291 * 0.091390 * 0.551803 * 0.00000 1.000000 992 Si c 0.141505 * 0.857339 * 0.830403 * 0.00000 1.000000 993 Si c 0.639789 * 0.610537 * 0.611777 * 0.00000 1.000000 994 Si c 0.471066 * 0.919677 * 0.228874 * 0.00000 1.000000 995 Si c 0.802907 * 0.480182 * 0.177442 * 0.00000 1.000000 996 Si c 0.813581 * 0.676746 * 0.925143 * 0.00000 1.000000 997 Si c 0.697585 * 0.915772 * 0.754595 * 0.00000 1.000000 998 Si c 0.442942 * 0.197871 * 0.457083 * 0.00000 1.000000 999 Si c 0.516001 * 0.074423 * 0.041073 * 0.00000 1.000000 1000 Si c 0.653030 * 0.345995 * 0.174594 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c Si c Still-Weber 2 15.3 2.10 11.6 0.00 0.000 3.771 -------------------------------------------------------------------------------- General Three-body potentials : Stillinger-Weber form: -------------------------------------------------------------------------------- Atom Types Force Cst Theta Rhos Cutoffs 1 2 3 (eV) (Angs) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c Si c Si c 45.53 109.470 2.514 2.514 0.000 0.000 0.000 3.771 3.771 7.542 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example52.gin | tee ./example52.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conv - constant volume calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * thermal - calculate thermal conductivity for final geometry * * conjugate - use conjugate gradients minimiser * * broaden_dos - broaden density of states curves * ******************************************************************************** * This is an example of the calculation of the Allen-Feldman * * diffuson contribution to the thermal conductivity in * * amorphous silicon based on one of the structures proposed by * * Barkema and Mousseau, Phys. Rev. Lett., 77, 4358 (1996) * * that has been relaxed using the GULP Stillinger-Weber * * library. The parameters for the thermal conductivity * * calculation come from the work of Larkin and McGaughey * * (submitted), though it should be noted they are for a * * larger 4096 atom system. * ******************************************************************************** Job Started at 16:42.39 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si1000 Number of irreducible atoms/shells = 1000 Total number atoms/shells = 1000 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 27.664000 0.000000 0.000000 0.000000 27.664000 0.000000 0.000000 0.000000 27.664000 Cell parameters (Angstroms/Degrees): a = 27.6640 alpha = 90.0000 b = 27.6640 beta = 90.0000 c = 27.6640 gamma = 90.0000 Initial cell volume = 21171.173331 Angs**3 Temperature of configuration = 300.0 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.001614 0.678420 0.243440 0.00000 1.000000 2 Si c 0.527492 * 0.671437 * 0.711661 * 0.00000 1.000000 3 Si c 0.721476 * 0.557188 * 0.580195 * 0.00000 1.000000 4 Si c 0.625389 * 0.312288 * 0.623564 * 0.00000 1.000000 5 Si c 0.465535 * 0.463962 * 0.488369 * 0.00000 1.000000 6 Si c 0.324108 * 0.601639 * 0.030714 * 0.00000 1.000000 7 Si c 0.499690 * 0.864956 * 0.971924 * 0.00000 1.000000 8 Si c 0.893523 * 0.819532 * 0.450128 * 0.00000 1.000000 9 Si c 0.022657 * 0.938731 * 0.217748 * 0.00000 1.000000 10 Si c 0.959428 * 0.001370 * 0.982349 * 0.00000 1.000000 11 Si c 0.946909 * 0.871831 * 0.957368 * 0.00000 1.000000 12 Si c 0.889523 * 0.462395 * 0.462259 * 0.00000 1.000000 13 Si c 0.430829 * 0.587423 * 0.419922 * 0.00000 1.000000 14 Si c 0.320074 * 0.101102 * 0.842101 * 0.00000 1.000000 15 Si c 0.799215 * 0.432619 * 0.828411 * 0.00000 1.000000 16 Si c 0.575658 * 0.782168 * 0.290482 * 0.00000 1.000000 17 Si c 0.803159 * 0.621729 * 0.179786 * 0.00000 1.000000 18 Si c 0.199907 * 0.334670 * 0.948341 * 0.00000 1.000000 19 Si c 0.900703 * 0.374025 * 0.185432 * 0.00000 1.000000 20 Si c 0.309376 * 0.468933 * 0.044718 * 0.00000 1.000000 21 Si c 0.915784 * 0.650326 * 0.060092 * 0.00000 1.000000 22 Si c 0.112110 * 0.852488 * 0.254163 * 0.00000 1.000000 23 Si c 0.176755 * 0.092878 * 0.640628 * 0.00000 1.000000 24 Si c 0.368419 * 0.520058 * 0.865525 * 0.00000 1.000000 25 Si c 0.008838 * 0.533459 * 0.699601 * 0.00000 1.000000 26 Si c 0.988532 * 0.344521 * 0.775002 * 0.00000 1.000000 27 Si c 0.465371 * 0.656140 * 0.132299 * 0.00000 1.000000 28 Si c 0.807264 * 0.688003 * 0.336894 * 0.00000 1.000000 29 Si c 0.644908 * 0.121410 * 0.565302 * 0.00000 1.000000 30 Si c 0.994503 * 0.801177 * 0.193920 * 0.00000 1.000000 31 Si c 0.170476 * 0.787744 * 0.514102 * 0.00000 1.000000 32 Si c 0.601428 * 0.683958 * 0.826649 * 0.00000 1.000000 33 Si c 0.607263 * 0.099272 * 0.125461 * 0.00000 1.000000 34 Si c 0.349901 * 0.600367 * 0.447345 * 0.00000 1.000000 35 Si c 0.295916 * 0.218906 * 0.452193 * 0.00000 1.000000 36 Si c 0.565444 * 0.975618 * 0.134182 * 0.00000 1.000000 37 Si c 0.387965 * 0.240707 * 0.731283 * 0.00000 1.000000 38 Si c 0.250538 * 0.976282 * 0.828650 * 0.00000 1.000000 39 Si c 0.789712 * 0.097033 * 0.657852 * 0.00000 1.000000 40 Si c 0.389707 * 0.014202 * 0.049376 * 0.00000 1.000000 41 Si c 0.389368 * 0.256847 * 0.999932 * 0.00000 1.000000 42 Si c 0.389303 * 0.919064 * 0.316836 * 0.00000 1.000000 43 Si c 0.160804 * 0.025633 * 0.356731 * 0.00000 1.000000 44 Si c 0.315305 * 0.677672 * 0.838258 * 0.00000 1.000000 45 Si c 0.042915 * 0.468182 * 0.952443 * 0.00000 1.000000 46 Si c 0.850042 * 0.393390 * 0.713806 * 0.00000 1.000000 47 Si c 0.518494 * 0.279660 * 0.531093 * 0.00000 1.000000 48 Si c 0.239854 * 0.178403 * 0.926640 * 0.00000 1.000000 49 Si c 0.535503 * 0.734810 * 0.934905 * 0.00000 1.000000 50 Si c 0.354915 * 0.178328 * 0.325854 * 0.00000 1.000000 51 Si c 0.045685 * 0.659863 * 0.031814 * 0.00000 1.000000 52 Si c 0.270304 * 0.088559 * 0.054997 * 0.00000 1.000000 53 Si c 0.885056 * 0.720553 * 0.817858 * 0.00000 1.000000 54 Si c 0.009875 * 0.773393 * 0.484198 * 0.00000 1.000000 55 Si c 0.247767 * 0.793184 * 0.403334 * 0.00000 1.000000 56 Si c 0.166016 * 0.888925 * 0.703745 * 0.00000 1.000000 57 Si c 0.064819 * 0.678903 * 0.113611 * 0.00000 1.000000 58 Si c 0.209887 * 0.423287 * 0.343188 * 0.00000 1.000000 59 Si c 0.973813 * 0.431937 * 0.262431 * 0.00000 1.000000 60 Si c 0.839841 * 0.157551 * 0.015125 * 0.00000 1.000000 61 Si c 0.083986 * 0.112918 * 0.543175 * 0.00000 1.000000 62 Si c 0.679271 * 0.025659 * 0.845838 * 0.00000 1.000000 63 Si c 0.295222 * 0.417578 * 0.340253 * 0.00000 1.000000 64 Si c 0.192492 * 0.005448 * 0.624555 * 0.00000 1.000000 65 Si c 0.739415 * 0.787466 * 0.778473 * 0.00000 1.000000 66 Si c 0.253946 * 0.186003 * 0.132024 * 0.00000 1.000000 67 Si c 0.582572 * 0.476247 * 0.583022 * 0.00000 1.000000 68 Si c 0.885749 * 0.254511 * 0.857793 * 0.00000 1.000000 69 Si c 0.999989 * 0.435761 * 0.886471 * 0.00000 1.000000 70 Si c 0.256483 * 0.114412 * 0.663106 * 0.00000 1.000000 71 Si c 0.373565 * 0.628003 * 0.530397 * 0.00000 1.000000 72 Si c 0.496168 * 0.355332 * 0.638532 * 0.00000 1.000000 73 Si c 0.479059 * 0.758193 * 0.057444 * 0.00000 1.000000 74 Si c 0.885926 * 0.119941 * 0.540871 * 0.00000 1.000000 75 Si c 0.949845 * 0.064026 * 0.563072 * 0.00000 1.000000 76 Si c 0.094467 * 0.386252 * 0.390508 * 0.00000 1.000000 77 Si c 0.095196 * 0.851113 * 0.402492 * 0.00000 1.000000 78 Si c 0.273027 * 0.719880 * 0.441653 * 0.00000 1.000000 79 Si c 0.146057 * 0.611635 * 0.285635 * 0.00000 1.000000 80 Si c 0.857801 * 0.956789 * 0.598100 * 0.00000 1.000000 81 Si c 0.250924 * 0.271759 * 0.325143 * 0.00000 1.000000 82 Si c 0.681713 * 0.142643 * 0.776168 * 0.00000 1.000000 83 Si c 0.390826 * 0.683627 * 0.946307 * 0.00000 1.000000 84 Si c 0.527188 * 0.986623 * 0.212635 * 0.00000 1.000000 85 Si c 0.025455 * 0.795208 * 0.668252 * 0.00000 1.000000 86 Si c 0.199936 * 0.655537 * 0.096873 * 0.00000 1.000000 87 Si c 0.971721 * 0.907032 * 0.715786 * 0.00000 1.000000 88 Si c 0.344492 * 0.540606 * 0.293064 * 0.00000 1.000000 89 Si c 0.918326 * 0.117927 * 0.899928 * 0.00000 1.000000 90 Si c 0.869616 * 0.202733 * 0.574955 * 0.00000 1.000000 91 Si c 0.426170 * 0.161565 * 0.087344 * 0.00000 1.000000 92 Si c 0.011556 * 0.446423 * 0.572839 * 0.00000 1.000000 93 Si c 0.722741 * 0.013118 * 0.562703 * 0.00000 1.000000 94 Si c 0.628604 * 0.348885 * 0.743134 * 0.00000 1.000000 95 Si c 0.815956 * 0.506693 * 0.868572 * 0.00000 1.000000 96 Si c 0.640447 * 0.754527 * 0.857352 * 0.00000 1.000000 97 Si c 0.361771 * 0.716296 * 0.718075 * 0.00000 1.000000 98 Si c 0.468019 * 0.343321 * 0.413645 * 0.00000 1.000000 99 Si c 0.915549 * 0.366471 * 0.556371 * 0.00000 1.000000 100 Si c 0.995233 * 0.220465 * 0.954590 * 0.00000 1.000000 101 Si c 0.818593 * 0.419087 * 0.293341 * 0.00000 1.000000 102 Si c 0.544820 * 0.941580 * 0.867428 * 0.00000 1.000000 103 Si c 0.325398 * 0.536407 * 0.616413 * 0.00000 1.000000 104 Si c 0.686550 * 0.826974 * 0.185156 * 0.00000 1.000000 105 Si c 0.645403 * 0.953983 * 0.151347 * 0.00000 1.000000 106 Si c 0.105999 * 0.925209 * 0.211890 * 0.00000 1.000000 107 Si c 0.345081 * 0.356645 * 0.661462 * 0.00000 1.000000 108 Si c 0.408300 * 0.193159 * 0.801537 * 0.00000 1.000000 109 Si c 0.853041 * 0.047028 * 0.100068 * 0.00000 1.000000 110 Si c 0.880585 * 0.669303 * 0.504134 * 0.00000 1.000000 111 Si c 0.501473 * 0.494399 * 0.705544 * 0.00000 1.000000 112 Si c 0.070674 * 0.567249 * 0.266828 * 0.00000 1.000000 113 Si c 0.399765 * 0.253755 * 0.598978 * 0.00000 1.000000 114 Si c 0.464184 * 0.274772 * 0.036887 * 0.00000 1.000000 115 Si c 0.876474 * 0.888682 * 0.305248 * 0.00000 1.000000 116 Si c 0.614921 * 0.525551 * 0.192704 * 0.00000 1.000000 117 Si c 0.718641 * 0.170448 * 0.941899 * 0.00000 1.000000 118 Si c 0.311431 * 0.092944 * 0.532841 * 0.00000 1.000000 119 Si c 0.680859 * 0.688373 * 0.472911 * 0.00000 1.000000 120 Si c 0.319390 * 0.078621 * 0.617414 * 0.00000 1.000000 121 Si c 0.454659 * 0.216859 * 0.540491 * 0.00000 1.000000 122 Si c 0.664296 * 0.559892 * 0.988076 * 0.00000 1.000000 123 Si c 0.972080 * 0.516591 * 0.163393 * 0.00000 1.000000 124 Si c 0.209516 * 0.698767 * 0.593932 * 0.00000 1.000000 125 Si c 0.527888 * 0.247507 * 0.764929 * 0.00000 1.000000 126 Si c 0.088835 * 0.440713 * 0.752918 * 0.00000 1.000000 127 Si c 0.709606 * 0.225464 * 0.139714 * 0.00000 1.000000 128 Si c 0.401226 * 0.505550 * 0.595075 * 0.00000 1.000000 129 Si c 0.748274 * 0.598239 * 0.239933 * 0.00000 1.000000 130 Si c 0.540232 * 0.799656 * 0.773721 * 0.00000 1.000000 131 Si c 0.181186 * 0.403039 * 0.261498 * 0.00000 1.000000 132 Si c 0.533787 * 0.621682 * 0.225887 * 0.00000 1.000000 133 Si c 0.904434 * 0.902642 * 0.549685 * 0.00000 1.000000 134 Si c 0.613520 * 0.823792 * 0.813391 * 0.00000 1.000000 135 Si c 0.193278 * 0.840842 * 0.276884 * 0.00000 1.000000 136 Si c 0.209758 * 0.769495 * 0.014499 * 0.00000 1.000000 137 Si c 0.342990 * 0.077980 * 0.183543 * 0.00000 1.000000 138 Si c 0.111598 * 0.673198 * 0.976461 * 0.00000 1.000000 139 Si c 0.223272 * 0.542483 * 0.409806 * 0.00000 1.000000 140 Si c 0.469479 * 0.571049 * 0.136287 * 0.00000 1.000000 141 Si c 0.343936 * 0.881456 * 0.936428 * 0.00000 1.000000 142 Si c 0.969865 * 0.017149 * 0.490267 * 0.00000 1.000000 143 Si c 0.330592 * 0.351425 * 0.927407 * 0.00000 1.000000 144 Si c 0.139066 * 0.329353 * 0.251686 * 0.00000 1.000000 145 Si c 0.606240 * 0.850965 * 0.399652 * 0.00000 1.000000 146 Si c 0.780066 * 0.308105 * 0.042015 * 0.00000 1.000000 147 Si c 0.079920 * 0.789328 * 0.198997 * 0.00000 1.000000 148 Si c 0.414658 * 0.978286 * 0.374489 * 0.00000 1.000000 149 Si c 0.496502 * 0.070986 * 0.435254 * 0.00000 1.000000 150 Si c 0.267140 * 0.044302 * 0.286157 * 0.00000 1.000000 151 Si c 0.010261 * 0.433221 * 0.022407 * 0.00000 1.000000 152 Si c 0.999876 * 0.327661 * 0.086894 * 0.00000 1.000000 153 Si c 0.556675 * 0.746790 * 0.176912 * 0.00000 1.000000 154 Si c 0.291958 * 0.929137 * 0.131286 * 0.00000 1.000000 155 Si c 0.501839 * 0.514607 * 0.846818 * 0.00000 1.000000 156 Si c 0.893517 * 0.635388 * 0.697573 * 0.00000 1.000000 157 Si c 0.068296 * 0.900673 * 0.060918 * 0.00000 1.000000 158 Si c 0.315909 * 0.304471 * 0.193481 * 0.00000 1.000000 159 Si c 0.042658 * 0.504379 * 0.451136 * 0.00000 1.000000 160 Si c 0.076940 * 0.244501 * 0.956444 * 0.00000 1.000000 161 Si c 0.152507 * 0.748050 * 0.639867 * 0.00000 1.000000 162 Si c 0.201073 * 0.592493 * 0.669315 * 0.00000 1.000000 163 Si c 0.188573 * 0.035132 * 0.483953 * 0.00000 1.000000 164 Si c 0.985745 * 0.257676 * 0.520027 * 0.00000 1.000000 165 Si c 0.462796 * 0.546285 * 0.350712 * 0.00000 1.000000 166 Si c 0.702226 * 0.850819 * 0.966039 * 0.00000 1.000000 167 Si c 0.205706 * 0.558338 * 0.541490 * 0.00000 1.000000 168 Si c 0.396436 * 0.675128 * 0.650884 * 0.00000 1.000000 169 Si c 0.527121 * 0.661193 * 0.358817 * 0.00000 1.000000 170 Si c 0.956210 * 0.258871 * 0.111581 * 0.00000 1.000000 171 Si c 0.420708 * 0.876126 * 0.098142 * 0.00000 1.000000 172 Si c 0.744707 * 0.555562 * 0.437045 * 0.00000 1.000000 173 Si c 0.261777 * 0.647879 * 0.335032 * 0.00000 1.000000 174 Si c 0.054960 * 0.516546 * 0.772250 * 0.00000 1.000000 175 Si c 0.584177 * 0.341145 * 0.227230 * 0.00000 1.000000 176 Si c 0.098683 * 0.760503 * 0.104948 * 0.00000 1.000000 177 Si c 0.652961 * 0.489657 * 0.313918 * 0.00000 1.000000 178 Si c 0.932027 * 0.847107 * 0.813966 * 0.00000 1.000000 179 Si c 0.413309 * 0.656101 * 0.287941 * 0.00000 1.000000 180 Si c 0.921702 * 0.648556 * 0.143995 * 0.00000 1.000000 181 Si c 0.294850 * 0.917203 * 0.680118 * 0.00000 1.000000 182 Si c 0.817357 * 0.759477 * 0.675357 * 0.00000 1.000000 183 Si c 0.553961 * 0.782262 * 0.100567 * 0.00000 1.000000 184 Si c 0.760359 * 0.969011 * 0.111092 * 0.00000 1.000000 185 Si c 0.906113 * 0.054640 * 0.699896 * 0.00000 1.000000 186 Si c 0.789506 * 0.299235 * 0.227269 * 0.00000 1.000000 187 Si c 0.029332 * 0.847937 * 0.945255 * 0.00000 1.000000 188 Si c 0.450252 * 0.667798 * 0.820232 * 0.00000 1.000000 189 Si c 0.630352 * 0.815285 * 0.993501 * 0.00000 1.000000 190 Si c 0.542195 * 0.194813 * 0.210959 * 0.00000 1.000000 191 Si c 0.506913 * 0.927578 * 0.452261 * 0.00000 1.000000 192 Si c 0.393739 * 0.110087 * 0.793645 * 0.00000 1.000000 193 Si c 0.928410 * 0.911648 * 0.876185 * 0.00000 1.000000 194 Si c 0.778612 * 0.035947 * 0.061343 * 0.00000 1.000000 195 Si c 0.369539 * 0.123258 * 0.966810 * 0.00000 1.000000 196 Si c 0.650857 * 0.896261 * 0.632720 * 0.00000 1.000000 197 Si c 0.767639 * 0.743554 * 0.610260 * 0.00000 1.000000 198 Si c 0.590473 * 0.921213 * 0.447707 * 0.00000 1.000000 199 Si c 0.121256 * 0.975875 * 0.587929 * 0.00000 1.000000 200 Si c 0.043954 * 0.646007 * 0.366285 * 0.00000 1.000000 201 Si c 0.131045 * 0.581524 * 0.951405 * 0.00000 1.000000 202 Si c 0.580869 * 0.212740 * 0.703771 * 0.00000 1.000000 203 Si c 0.788791 * 0.733668 * 0.408157 * 0.00000 1.000000 204 Si c 0.126270 * 0.904972 * 0.128192 * 0.00000 1.000000 205 Si c 0.661526 * 0.207503 * 0.449002 * 0.00000 1.000000 206 Si c 0.326212 * 0.384770 * 0.066891 * 0.00000 1.000000 207 Si c 0.972945 * 0.202326 * 0.792213 * 0.00000 1.000000 208 Si c 0.939276 * 0.277679 * 0.668821 * 0.00000 1.000000 209 Si c 0.983197 * 0.191144 * 0.468233 * 0.00000 1.000000 210 Si c 0.469370 * 0.324777 * 0.909388 * 0.00000 1.000000 211 Si c 0.164181 * 0.334851 * 0.809854 * 0.00000 1.000000 212 Si c 0.895204 * 0.802711 * 0.967411 * 0.00000 1.000000 213 Si c 0.003775 * 0.647683 * 0.166222 * 0.00000 1.000000 214 Si c 0.834438 * 0.601744 * 0.756194 * 0.00000 1.000000 215 Si c 0.476243 * 0.941436 * 0.655105 * 0.00000 1.000000 216 Si c 0.508513 * 0.552563 * 0.768388 * 0.00000 1.000000 217 Si c 0.939526 * 0.573352 * 0.032214 * 0.00000 1.000000 218 Si c 0.173970 * 0.117580 * 0.948555 * 0.00000 1.000000 219 Si c 0.139138 * 0.672809 * 0.227050 * 0.00000 1.000000 220 Si c 0.741019 * 0.376056 * 0.865833 * 0.00000 1.000000 221 Si c 0.354100 * 0.805372 * 0.977550 * 0.00000 1.000000 222 Si c 0.409871 * 0.936266 * 0.917765 * 0.00000 1.000000 223 Si c 0.556394 * 0.000280 * 0.347886 * 0.00000 1.000000 224 Si c 0.350248 * 0.323751 * 0.582364 * 0.00000 1.000000 225 Si c 0.627739 * 0.139241 * 0.709805 * 0.00000 1.000000 226 Si c 0.601063 * 0.414485 * 0.474759 * 0.00000 1.000000 227 Si c 0.917754 * 0.517951 * 0.093030 * 0.00000 1.000000 228 Si c 0.220881 * 0.212571 * 0.003174 * 0.00000 1.000000 229 Si c 0.494834 * 0.428124 * 0.824096 * 0.00000 1.000000 230 Si c 0.964137 * 0.731471 * 0.779452 * 0.00000 1.000000 231 Si c 0.277767 * 0.203576 * 0.369395 * 0.00000 1.000000 232 Si c 0.810026 * 0.714898 * 0.489815 * 0.00000 1.000000 233 Si c 0.155175 * 0.439729 * 0.081930 * 0.00000 1.000000 234 Si c 0.029950 * 0.676238 * 0.766527 * 0.00000 1.000000 235 Si c 0.770770 * 0.584668 * 0.511920 * 0.00000 1.000000 236 Si c 0.063064 * 0.980208 * 0.652849 * 0.00000 1.000000 237 Si c 0.618202 * 0.901078 * 0.853894 * 0.00000 1.000000 238 Si c 0.722740 * 0.863990 * 0.049027 * 0.00000 1.000000 239 Si c 0.515541 * 0.223144 * 0.416102 * 0.00000 1.000000 240 Si c 0.802243 * 0.911035 * 0.646578 * 0.00000 1.000000 241 Si c 0.533350 * 0.358031 * 0.858094 * 0.00000 1.000000 242 Si c 0.704497 * 0.277973 * 0.205981 * 0.00000 1.000000 243 Si c 0.187967 * 0.675807 * 0.852410 * 0.00000 1.000000 244 Si c 0.895029 * 0.099860 * 0.046212 * 0.00000 1.000000 245 Si c 0.434204 * 0.465122 * 0.350660 * 0.00000 1.000000 246 Si c 0.252770 * 0.904910 * 0.273055 * 0.00000 1.000000 247 Si c 0.683797 * 0.193897 * 0.260819 * 0.00000 1.000000 248 Si c 0.439270 * 0.137158 * 0.574768 * 0.00000 1.000000 249 Si c 0.811131 * 0.354507 * 0.421538 * 0.00000 1.000000 250 Si c 0.026224 * 0.696991 * 0.572660 * 0.00000 1.000000 251 Si c 0.593876 * 0.511377 * 0.960928 * 0.00000 1.000000 252 Si c 0.109286 * 0.042025 * 0.136923 * 0.00000 1.000000 253 Si c 0.181644 * 0.472018 * 0.006359 * 0.00000 1.000000 254 Si c 0.206919 * 0.849670 * 0.770821 * 0.00000 1.000000 255 Si c 0.430667 * 0.247100 * 0.923563 * 0.00000 1.000000 256 Si c 0.032406 * 0.571687 * 0.187961 * 0.00000 1.000000 257 Si c 0.876973 * 0.019273 * 0.301878 * 0.00000 1.000000 258 Si c 0.882562 * 0.185227 * 0.282139 * 0.00000 1.000000 259 Si c 0.831583 * 0.527986 * 0.112151 * 0.00000 1.000000 260 Si c 0.829638 * 0.648836 * 0.048917 * 0.00000 1.000000 261 Si c 0.764409 * 0.722194 * 0.731696 * 0.00000 1.000000 262 Si c 0.915484 * 0.599874 * 0.885782 * 0.00000 1.000000 263 Si c 0.894976 * 0.057467 * 0.972445 * 0.00000 1.000000 264 Si c 0.717625 * 0.607123 * 0.869388 * 0.00000 1.000000 265 Si c 0.461997 * 0.673640 * 0.051834 * 0.00000 1.000000 266 Si c 0.630907 * 0.768391 * 0.223680 * 0.00000 1.000000 267 Si c 0.273428 * 0.967929 * 0.393068 * 0.00000 1.000000 268 Si c 0.335079 * 0.905817 * 0.755776 * 0.00000 1.000000 269 Si c 0.249140 * 0.722225 * 0.295592 * 0.00000 1.000000 270 Si c 0.197282 * 0.779117 * 0.337463 * 0.00000 1.000000 271 Si c 0.594651 * 0.135823 * 0.341997 * 0.00000 1.000000 272 Si c 0.177297 * 0.395067 * 0.423036 * 0.00000 1.000000 273 Si c 0.775814 * 0.426401 * 0.744633 * 0.00000 1.000000 274 Si c 0.574616 * 0.776309 * 0.423914 * 0.00000 1.000000 275 Si c 0.996585 * 0.350668 * 0.003062 * 0.00000 1.000000 276 Si c 0.799096 * 0.134706 * 0.204842 * 0.00000 1.000000 277 Si c 0.642053 * 0.271366 * 0.696832 * 0.00000 1.000000 278 Si c 0.167378 * 0.617495 * 0.793278 * 0.00000 1.000000 279 Si c 0.321979 * 0.829154 * 0.382946 * 0.00000 1.000000 280 Si c 0.729912 * 0.897086 * 0.592220 * 0.00000 1.000000 281 Si c 0.346058 * 0.349414 * 0.259864 * 0.00000 1.000000 282 Si c 0.973777 * 0.027230 * 0.796178 * 0.00000 1.000000 283 Si c 0.070357 * 0.181938 * 0.156583 * 0.00000 1.000000 284 Si c 0.755195 * 0.037943 * 0.945409 * 0.00000 1.000000 285 Si c 0.077972 * 0.222437 * 0.626084 * 0.00000 1.000000 286 Si c 0.818134 * 0.269221 * 0.539297 * 0.00000 1.000000 287 Si c 0.559314 * 0.456892 * 0.412747 * 0.00000 1.000000 288 Si c 0.146410 * 0.533941 * 0.879580 * 0.00000 1.000000 289 Si c 0.033153 * 0.358436 * 0.857706 * 0.00000 1.000000 290 Si c 0.777447 * 0.916691 * 0.781823 * 0.00000 1.000000 291 Si c 0.378274 * 0.407623 * 0.782721 * 0.00000 1.000000 292 Si c 0.140289 * 0.161441 * 0.593949 * 0.00000 1.000000 293 Si c 0.095267 * 0.739084 * 0.776631 * 0.00000 1.000000 294 Si c 0.846927 * 0.929268 * 0.989569 * 0.00000 1.000000 295 Si c 0.747438 * 0.035752 * 0.705273 * 0.00000 1.000000 296 Si c 0.995608 * 0.503596 * 0.833168 * 0.00000 1.000000 297 Si c 0.643463 * 0.641003 * 0.766778 * 0.00000 1.000000 298 Si c 0.521997 * 0.539141 * 0.007809 * 0.00000 1.000000 299 Si c 0.023683 * 0.264758 * 0.845084 * 0.00000 1.000000 300 Si c 0.163903 * 0.978439 * 0.017471 * 0.00000 1.000000 301 Si c 0.694161 * 0.914483 * 0.301818 * 0.00000 1.000000 302 Si c 0.532609 * 0.529710 * 0.091542 * 0.00000 1.000000 303 Si c 0.257143 * 0.397223 * 0.927019 * 0.00000 1.000000 304 Si c 0.628163 * 0.152547 * 0.062226 * 0.00000 1.000000 305 Si c 0.721976 * 0.252423 * 0.826283 * 0.00000 1.000000 306 Si c 0.603809 * 0.863000 * 0.567501 * 0.00000 1.000000 307 Si c 0.141904 * 0.357276 * 0.068968 * 0.00000 1.000000 308 Si c 0.057929 * 0.728295 * 0.338462 * 0.00000 1.000000 309 Si c 0.345325 * 0.032971 * 0.257710 * 0.00000 1.000000 310 Si c 0.898381 * 0.039128 * 0.220421 * 0.00000 1.000000 311 Si c 0.725916 * 0.614698 * 0.659285 * 0.00000 1.000000 312 Si c 0.034427 * 0.108621 * 0.000226 * 0.00000 1.000000 313 Si c 0.103775 * 0.393123 * 0.822442 * 0.00000 1.000000 314 Si c 0.861698 * 0.803032 * 0.829234 * 0.00000 1.000000 315 Si c 0.046868 * 0.062546 * 0.670699 * 0.00000 1.000000 316 Si c 0.539040 * 0.997750 * 0.637381 * 0.00000 1.000000 317 Si c 0.475372 * 0.775607 * 0.195739 * 0.00000 1.000000 318 Si c 0.927928 * 0.681358 * 0.432941 * 0.00000 1.000000 319 Si c 0.889854 * 0.664755 * 0.355939 * 0.00000 1.000000 320 Si c 0.151916 * 0.900130 * 0.448627 * 0.00000 1.000000 321 Si c 0.281759 * 0.883539 * 0.497127 * 0.00000 1.000000 322 Si c 0.447490 * 0.633976 * 0.901228 * 0.00000 1.000000 323 Si c 0.072170 * 0.341095 * 0.200828 * 0.00000 1.000000 324 Si c 0.733371 * 0.471404 * 0.447307 * 0.00000 1.000000 325 Si c 0.357265 * 0.032665 * 0.720415 * 0.00000 1.000000 326 Si c 0.848550 * 0.811296 * 0.325609 * 0.00000 1.000000 327 Si c 0.307321 * 0.959676 * 0.467712 * 0.00000 1.000000 328 Si c 0.847123 * 0.220866 * 0.418563 * 0.00000 1.000000 329 Si c 0.530131 * 0.313905 * 0.164114 * 0.00000 1.000000 330 Si c 0.776974 * 0.803921 * 0.281443 * 0.00000 1.000000 331 Si c 0.856910 * 0.586680 * 0.506033 * 0.00000 1.000000 332 Si c 0.131043 * 0.183177 * 0.450232 * 0.00000 1.000000 333 Si c 0.814754 * 0.678856 * 0.786885 * 0.00000 1.000000 334 Si c 0.026197 * 0.135549 * 0.788883 * 0.00000 1.000000 335 Si c 0.396520 * 0.087059 * 0.517937 * 0.00000 1.000000 336 Si c 0.950930 * 0.762086 * 0.424959 * 0.00000 1.000000 337 Si c 0.704256 * 0.735905 * 0.405788 * 0.00000 1.000000 338 Si c 0.898686 * 0.175328 * 0.831513 * 0.00000 1.000000 339 Si c 0.720474 * 0.161550 * 0.402376 * 0.00000 1.000000 340 Si c 0.685715 * 0.709933 * 0.257607 * 0.00000 1.000000 341 Si c 0.314353 * 0.474137 * 0.491372 * 0.00000 1.000000 342 Si c 0.410004 * 0.399285 * 0.071323 * 0.00000 1.000000 343 Si c 0.674169 * 0.695650 * 0.976654 * 0.00000 1.000000 344 Si c 0.974186 * 0.548869 * 0.561495 * 0.00000 1.000000 345 Si c 0.122653 * 0.937029 * 0.862227 * 0.00000 1.000000 346 Si c 0.359041 * 0.796667 * 0.693128 * 0.00000 1.000000 347 Si c 0.867857 * 0.388486 * 0.031524 * 0.00000 1.000000 348 Si c 0.488245 * 0.182924 * 0.909546 * 0.00000 1.000000 349 Si c 0.930722 * 0.315162 * 0.489924 * 0.00000 1.000000 350 Si c 0.946860 * 0.349418 * 0.251537 * 0.00000 1.000000 351 Si c 0.659322 * 0.041880 * 0.267389 * 0.00000 1.000000 352 Si c 0.970575 * 0.820582 * 0.113758 * 0.00000 1.000000 353 Si c 0.283186 * 0.010542 * 0.951473 * 0.00000 1.000000 354 Si c 0.467413 * 0.092853 * 0.297569 * 0.00000 1.000000 355 Si c 0.713442 * 0.317523 * 0.927904 * 0.00000 1.000000 356 Si c 0.576130 * 0.541124 * 0.878831 * 0.00000 1.000000 357 Si c 0.709356 * 0.449026 * 0.368229 * 0.00000 1.000000 358 Si c 0.654199 * 0.482858 * 0.696820 * 0.00000 1.000000 359 Si c 0.578420 * 0.883863 * 0.998616 * 0.00000 1.000000 360 Si c 0.941434 * 0.909001 * 0.354446 * 0.00000 1.000000 361 Si c 0.549179 * 0.153155 * 0.028909 * 0.00000 1.000000 362 Si c 0.446580 * 0.107436 * 0.929193 * 0.00000 1.000000 363 Si c 0.367268 * 0.736108 * 0.095008 * 0.00000 1.000000 364 Si c 0.942980 * 0.887282 * 0.435040 * 0.00000 1.000000 365 Si c 0.581660 * 0.034328 * 0.077820 * 0.00000 1.000000 366 Si c 0.688662 * 0.027580 * 0.642735 * 0.00000 1.000000 367 Si c 0.244840 * 0.241238 * 0.864665 * 0.00000 1.000000 368 Si c 0.233960 * 0.566651 * 0.786747 * 0.00000 1.000000 369 Si c 0.284785 * 0.927813 * 0.976144 * 0.00000 1.000000 370 Si c 0.559212 * 0.726585 * 0.655754 * 0.00000 1.000000 371 Si c 0.389635 * 0.992777 * 0.855539 * 0.00000 1.000000 372 Si c 0.974639 * 0.132710 * 0.058032 * 0.00000 1.000000 373 Si c 0.832942 * 0.200007 * 0.653138 * 0.00000 1.000000 374 Si c 0.516345 * 0.455800 * 0.130743 * 0.00000 1.000000 375 Si c 0.611403 * 0.559557 * 0.112550 * 0.00000 1.000000 376 Si c 0.222742 * 0.523073 * 0.714978 * 0.00000 1.000000 377 Si c 0.942964 * 0.740605 * 0.233624 * 0.00000 1.000000 378 Si c 0.323685 * 0.298177 * 0.723670 * 0.00000 1.000000 379 Si c 0.138528 * 0.262140 * 0.489644 * 0.00000 1.000000 380 Si c 0.974517 * 0.465614 * 0.341918 * 0.00000 1.000000 381 Si c 0.893444 * 0.720762 * 0.666392 * 0.00000 1.000000 382 Si c 0.457420 * 0.803006 * 0.344271 * 0.00000 1.000000 383 Si c 0.469502 * 0.859613 * 0.745003 * 0.00000 1.000000 384 Si c 0.861994 * 0.379981 * 0.356655 * 0.00000 1.000000 385 Si c 0.621683 * 0.441461 * 0.767475 * 0.00000 1.000000 386 Si c 0.513212 * 0.747796 * 0.586623 * 0.00000 1.000000 387 Si c 0.210419 * 0.716303 * 0.220732 * 0.00000 1.000000 388 Si c 0.973832 * 0.707437 * 0.023916 * 0.00000 1.000000 389 Si c 0.149912 * 0.643437 * 0.715184 * 0.00000 1.000000 390 Si c 0.025340 * 0.379312 * 0.630664 * 0.00000 1.000000 391 Si c 0.399845 * 0.803261 * 0.054642 * 0.00000 1.000000 392 Si c 0.046898 * 0.638289 * 0.844233 * 0.00000 1.000000 393 Si c 0.139546 * 0.990880 * 0.265620 * 0.00000 1.000000 394 Si c 0.960463 * 0.769861 * 0.555635 * 0.00000 1.000000 395 Si c 0.269302 * 0.021030 * 0.513492 * 0.00000 1.000000 396 Si c 0.163821 * 0.980894 * 0.107140 * 0.00000 1.000000 397 Si c 0.194802 * 0.123643 * 0.466513 * 0.00000 1.000000 398 Si c 0.204028 * 0.552163 * 0.266609 * 0.00000 1.000000 399 Si c 0.225997 * 0.008748 * 0.753104 * 0.00000 1.000000 400 Si c 0.979012 * 0.626072 * 0.606600 * 0.00000 1.000000 401 Si c 0.320167 * 0.663829 * 0.396350 * 0.00000 1.000000 402 Si c 0.288554 * 0.050100 * 0.369556 * 0.00000 1.000000 403 Si c 0.056168 * 0.143282 * 0.464695 * 0.00000 1.000000 404 Si c 0.201552 * 0.120513 * 0.146349 * 0.00000 1.000000 405 Si c 0.265063 * 0.297564 * 0.460745 * 0.00000 1.000000 406 Si c 0.035161 * 0.271922 * 0.313975 * 0.00000 1.000000 407 Si c 0.074086 * 0.309017 * 0.599470 * 0.00000 1.000000 408 Si c 0.894880 * 0.089090 * 0.379871 * 0.00000 1.000000 409 Si c 0.691824 * 0.966180 * 0.369973 * 0.00000 1.000000 410 Si c 0.668772 * 0.099139 * 0.377420 * 0.00000 1.000000 411 Si c 0.271090 * 0.198488 * 0.649358 * 0.00000 1.000000 412 Si c 0.660895 * 0.624914 * 0.931879 * 0.00000 1.000000 413 Si c 0.424554 * 0.391745 * 0.672814 * 0.00000 1.000000 414 Si c 0.200955 * 0.902764 * 0.000585 * 0.00000 1.000000 415 Si c 0.487022 * 0.748026 * 0.864769 * 0.00000 1.000000 416 Si c 0.101733 * 0.565439 * 0.458416 * 0.00000 1.000000 417 Si c 0.443433 * 0.511538 * 0.982653 * 0.00000 1.000000 418 Si c 0.797048 * 0.987013 * 0.395863 * 0.00000 1.000000 419 Si c 0.842620 * 0.006974 * 0.468393 * 0.00000 1.000000 420 Si c 0.392467 * 0.957920 * 0.460498 * 0.00000 1.000000 421 Si c 0.236369 * 0.378695 * 0.790559 * 0.00000 1.000000 422 Si c 0.018581 * 0.447881 * 0.149698 * 0.00000 1.000000 423 Si c 0.276176 * 0.356657 * 0.136131 * 0.00000 1.000000 424 Si c 0.705914 * 0.832736 * 0.318761 * 0.00000 1.000000 425 Si c 0.743505 * 0.308548 * 0.388902 * 0.00000 1.000000 426 Si c 0.807885 * 0.869304 * 0.038741 * 0.00000 1.000000 427 Si c 0.619017 * 0.751506 * 0.939265 * 0.00000 1.000000 428 Si c 0.457158 * 0.667804 * 0.407007 * 0.00000 1.000000 429 Si c 0.117836 * 0.908889 * 0.529998 * 0.00000 1.000000 430 Si c 0.207364 * 0.471827 * 0.144076 * 0.00000 1.000000 431 Si c 0.262645 * 0.469155 * 0.973570 * 0.00000 1.000000 432 Si c 0.886382 * 0.817620 * 0.535240 * 0.00000 1.000000 433 Si c 0.820003 * 0.813349 * 0.406845 * 0.00000 1.000000 434 Si c 0.127301 * 0.140040 * 0.875870 * 0.00000 1.000000 435 Si c 0.023762 * 0.823808 * 0.587635 * 0.00000 1.000000 436 Si c 0.763789 * 0.932504 * 0.253435 * 0.00000 1.000000 437 Si c 0.306241 * 0.904605 * 0.342444 * 0.00000 1.000000 438 Si c 0.567912 * 0.861676 * 0.321161 * 0.00000 1.000000 439 Si c 0.468462 * 0.913178 * 0.037375 * 0.00000 1.000000 440 Si c 0.760183 * 0.488511 * 0.616842 * 0.00000 1.000000 441 Si c 0.156300 * 0.330783 * 0.605704 * 0.00000 1.000000 442 Si c 0.616196 * 0.909152 * 0.269318 * 0.00000 1.000000 443 Si c 0.621282 * 0.568732 * 0.319532 * 0.00000 1.000000 444 Si c 0.365021 * 0.181003 * 0.029818 * 0.00000 1.000000 445 Si c 0.551272 * 0.539963 * 0.437895 * 0.00000 1.000000 446 Si c 0.392949 * 0.333505 * 0.455327 * 0.00000 1.000000 447 Si c 0.160337 * 0.822231 * 0.135439 * 0.00000 1.000000 448 Si c 0.175884 * 0.257175 * 0.219320 * 0.00000 1.000000 449 Si c 0.895281 * 0.684674 * 0.895297 * 0.00000 1.000000 450 Si c 0.234869 * 0.987719 * 0.156922 * 0.00000 1.000000 451 Si c 0.339546 * 0.992933 * 0.643414 * 0.00000 1.000000 452 Si c 0.991940 * 0.964317 * 0.144195 * 0.00000 1.000000 453 Si c 0.704953 * 0.333079 * 0.010770 * 0.00000 1.000000 454 Si c 0.075198 * 0.828845 * 0.015003 * 0.00000 1.000000 455 Si c 0.215093 * 0.391794 * 0.708802 * 0.00000 1.000000 456 Si c 0.021539 * 0.774095 * 0.062076 * 0.00000 1.000000 457 Si c 0.634361 * 0.429830 * 0.631940 * 0.00000 1.000000 458 Si c 0.403526 * 0.879651 * 0.497126 * 0.00000 1.000000 459 Si c 0.160629 * 0.549988 * 0.023982 * 0.00000 1.000000 460 Si c 0.797368 * 0.151873 * 0.445439 * 0.00000 1.000000 461 Si c 0.732798 * 0.202486 * 0.560422 * 0.00000 1.000000 462 Si c 0.710680 * 0.468195 * 0.075340 * 0.00000 1.000000 463 Si c 0.164288 * 0.414951 * 0.578513 * 0.00000 1.000000 464 Si c 0.182683 * 0.001293 * 0.875874 * 0.00000 1.000000 465 Si c 0.475253 * 0.547453 * 0.479942 * 0.00000 1.000000 466 Si c 0.835764 * 0.822554 * 0.907950 * 0.00000 1.000000 467 Si c 0.616177 * 0.337658 * 0.438666 * 0.00000 1.000000 468 Si c 0.887315 * 0.723708 * 0.169970 * 0.00000 1.000000 469 Si c 0.793464 * 0.090420 * 0.824301 * 0.00000 1.000000 470 Si c 0.279810 * 0.593141 * 0.271842 * 0.00000 1.000000 471 Si c 0.192137 * 0.249115 * 0.135409 * 0.00000 1.000000 472 Si c 0.919375 * 0.417789 * 0.908230 * 0.00000 1.000000 473 Si c 0.825421 * 0.057076 * 0.181836 * 0.00000 1.000000 474 Si c 0.799739 * 0.414306 * 0.552418 * 0.00000 1.000000 475 Si c 0.997333 * 0.793676 * 0.827928 * 0.00000 1.000000 476 Si c 0.410825 * 0.764542 * 0.925474 * 0.00000 1.000000 477 Si c 0.568813 * 0.083545 * 0.734345 * 0.00000 1.000000 478 Si c 0.280195 * 0.413609 * 0.658256 * 0.00000 1.000000 479 Si c 0.818509 * 0.440593 * 0.988035 * 0.00000 1.000000 480 Si c 0.426895 * 0.055552 * 0.168004 * 0.00000 1.000000 481 Si c 0.441376 * 0.175627 * 0.299784 * 0.00000 1.000000 482 Si c 0.804131 * 0.707148 * 0.184457 * 0.00000 1.000000 483 Si c 0.521694 * 0.833254 * 0.568840 * 0.00000 1.000000 484 Si c 0.231627 * 0.521800 * 0.858098 * 0.00000 1.000000 485 Si c 0.650308 * 0.686710 * 0.060226 * 0.00000 1.000000 486 Si c 0.689788 * 0.556691 * 0.075209 * 0.00000 1.000000 487 Si c 0.897627 * 0.895184 * 0.221665 * 0.00000 1.000000 488 Si c 0.701658 * 0.800019 * 0.105934 * 0.00000 1.000000 489 Si c 0.585901 * 0.175921 * 0.420845 * 0.00000 1.000000 490 Si c 0.335147 * 0.623681 * 0.611062 * 0.00000 1.000000 491 Si c 0.438677 * 0.573004 * 0.554377 * 0.00000 1.000000 492 Si c 0.427643 * 0.737165 * 0.597739 * 0.00000 1.000000 493 Si c 0.982653 * 0.562730 * 0.474570 * 0.00000 1.000000 494 Si c 0.112709 * 0.832177 * 0.565574 * 0.00000 1.000000 495 Si c 0.687898 * 0.939165 * 0.078539 * 0.00000 1.000000 496 Si c 0.642138 * 0.822689 * 0.674777 * 0.00000 1.000000 497 Si c 0.003590 * 0.609182 * 0.299622 * 0.00000 1.000000 498 Si c 0.847580 * 0.907261 * 0.906648 * 0.00000 1.000000 499 Si c 0.729712 * 0.977885 * 0.892798 * 0.00000 1.000000 500 Si c 0.887956 * 0.552963 * 0.577797 * 0.00000 1.000000 501 Si c 0.675044 * 0.478548 * 0.231791 * 0.00000 1.000000 502 Si c 0.232614 * 0.806384 * 0.087266 * 0.00000 1.000000 503 Si c 0.636903 * 0.515985 * 0.821239 * 0.00000 1.000000 504 Si c 0.058254 * 0.694904 * 0.488764 * 0.00000 1.000000 505 Si c 0.808615 * 0.007220 * 0.548594 * 0.00000 1.000000 506 Si c 0.649964 * 0.201028 * 0.535569 * 0.00000 1.000000 507 Si c 0.578465 * 0.373614 * 0.670624 * 0.00000 1.000000 508 Si c 0.793847 * 0.247367 * 0.355814 * 0.00000 1.000000 509 Si c 0.449641 * 0.329034 * 0.099504 * 0.00000 1.000000 510 Si c 0.498377 * 0.002720 * 0.492550 * 0.00000 1.000000 511 Si c 0.106382 * 0.562764 * 0.150570 * 0.00000 1.000000 512 Si c 0.074341 * 0.598184 * 0.604562 * 0.00000 1.000000 513 Si c 0.315903 * 0.293068 * 0.864006 * 0.00000 1.000000 514 Si c 0.274269 * 0.606112 * 0.957520 * 0.00000 1.000000 515 Si c 0.644934 * 0.962670 * 0.800862 * 0.00000 1.000000 516 Si c 0.458387 * 0.207142 * 0.222181 * 0.00000 1.000000 517 Si c 0.471834 * 0.858210 * 0.168249 * 0.00000 1.000000 518 Si c 0.249610 * 0.728436 * 0.828150 * 0.00000 1.000000 519 Si c 0.047551 * 0.364835 * 0.459748 * 0.00000 1.000000 520 Si c 0.358838 * 0.204994 * 0.656286 * 0.00000 1.000000 521 Si c 0.673606 * 0.917523 * 0.918896 * 0.00000 1.000000 522 Si c 0.809337 * 0.067209 * 0.338490 * 0.00000 1.000000 523 Si c 0.139983 * 0.199163 * 0.365629 * 0.00000 1.000000 524 Si c 0.100797 * 0.574217 * 0.819657 * 0.00000 1.000000 525 Si c 0.149532 * 0.439508 * 0.495707 * 0.00000 1.000000 526 Si c 0.587158 * 0.625752 * 0.889618 * 0.00000 1.000000 527 Si c 0.081832 * 0.961746 * 0.001138 * 0.00000 1.000000 528 Si c 0.464186 * 0.945895 * 0.742384 * 0.00000 1.000000 529 Si c 0.750100 * 0.666378 * 0.522264 * 0.00000 1.000000 530 Si c 0.157736 * 0.828362 * 0.979053 * 0.00000 1.000000 531 Si c 0.165942 * 0.122195 * 0.223338 * 0.00000 1.000000 532 Si c 0.535073 * 0.299731 * 0.448370 * 0.00000 1.000000 533 Si c 0.250199 * 0.252704 * 0.712899 * 0.00000 1.000000 534 Si c 0.234732 * 0.122410 * 0.272735 * 0.00000 1.000000 535 Si c 0.175266 * 0.287343 * 0.879257 * 0.00000 1.000000 536 Si c 0.516528 * 0.128901 * 0.609245 * 0.00000 1.000000 537 Si c 0.117338 * 0.131336 * 0.017562 * 0.00000 1.000000 538 Si c 0.861255 * 0.245629 * 0.117852 * 0.00000 1.000000 539 Si c 0.682366 * 0.766161 * 0.618735 * 0.00000 1.000000 540 Si c 0.736474 * 0.834915 * 0.527165 * 0.00000 1.000000 541 Si c 0.861989 * 0.132856 * 0.704105 * 0.00000 1.000000 542 Si c 0.044702 * 0.861212 * 0.723199 * 0.00000 1.000000 543 Si c 0.469079 * 0.829241 * 0.837675 * 0.00000 1.000000 544 Si c 0.483524 * 0.852592 * 0.489886 * 0.00000 1.000000 545 Si c 0.092375 * 0.931551 * 0.718571 * 0.00000 1.000000 546 Si c 0.108649 * 0.058184 * 0.222667 * 0.00000 1.000000 547 Si c 0.884812 * 0.419388 * 0.829688 * 0.00000 1.000000 548 Si c 0.283350 * 0.684821 * 0.722828 * 0.00000 1.000000 549 Si c 0.389954 * 0.695673 * 0.360667 * 0.00000 1.000000 550 Si c 0.166814 * 0.806077 * 0.893947 * 0.00000 1.000000 551 Si c 0.119577 * 0.463750 * 0.252146 * 0.00000 1.000000 552 Si c 0.859666 * 0.092465 * 0.459707 * 0.00000 1.000000 553 Si c 0.633896 * 0.227172 * 0.100431 * 0.00000 1.000000 554 Si c 0.677306 * 0.114221 * 0.643976 * 0.00000 1.000000 555 Si c 0.634938 * 0.061550 * 0.914834 * 0.00000 1.000000 556 Si c 0.249658 * 0.119513 * 0.799793 * 0.00000 1.000000 557 Si c 0.684015 * 0.053978 * 0.989030 * 0.00000 1.000000 558 Si c 0.635522 * 0.288728 * 0.042167 * 0.00000 1.000000 559 Si c 0.834953 * 0.841735 * 0.693114 * 0.00000 1.000000 560 Si c 0.823490 * 0.912597 * 0.107747 * 0.00000 1.000000 561 Si c 0.995086 * 0.266910 * 0.734914 * 0.00000 1.000000 562 Si c 0.280058 * 0.173122 * 0.052707 * 0.00000 1.000000 563 Si c 0.023345 * 0.854220 * 0.452010 * 0.00000 1.000000 564 Si c 0.775702 * 0.599523 * 0.098077 * 0.00000 1.000000 565 Si c 0.258813 * 0.409092 * 0.475635 * 0.00000 1.000000 566 Si c 0.977186 * 0.869849 * 0.237035 * 0.00000 1.000000 567 Si c 0.956669 * 0.467897 * 0.717140 * 0.00000 1.000000 568 Si c 0.028959 * 0.076090 * 0.257315 * 0.00000 1.000000 569 Si c 0.629225 * 0.122114 * 0.259595 * 0.00000 1.000000 570 Si c 0.986047 * 0.900319 * 0.575427 * 0.00000 1.000000 571 Si c 0.755168 * 0.796401 * 0.924269 * 0.00000 1.000000 572 Si c 0.482291 * 0.548384 * 0.217763 * 0.00000 1.000000 573 Si c 0.614376 * 0.741484 * 0.493113 * 0.00000 1.000000 574 Si c 0.921568 * 0.010517 * 0.626316 * 0.00000 1.000000 575 Si c 0.095528 * 0.979746 * 0.792830 * 0.00000 1.000000 576 Si c 0.309215 * 0.678425 * 0.924940 * 0.00000 1.000000 577 Si c 0.262934 * 0.882684 * 0.064653 * 0.00000 1.000000 578 Si c 0.474678 * 0.272293 * 0.642129 * 0.00000 1.000000 579 Si c 0.529424 * 0.712024 * 0.788996 * 0.00000 1.000000 580 Si c 0.578125 * 0.306643 * 0.801457 * 0.00000 1.000000 581 Si c 0.982443 * 0.772922 * 0.345831 * 0.00000 1.000000 582 Si c 0.765205 * 0.676388 * 0.856385 * 0.00000 1.000000 583 Si c 0.842717 * 0.855631 * 0.168613 * 0.00000 1.000000 584 Si c 0.235510 * 0.760148 * 0.748029 * 0.00000 1.000000 585 Si c 0.882403 * 0.575549 * 0.366220 * 0.00000 1.000000 586 Si c 0.748103 * 0.242399 * 0.906466 * 0.00000 1.000000 587 Si c 0.528966 * 0.079425 * 0.354575 * 0.00000 1.000000 588 Si c 0.933440 * 0.214318 * 0.401199 * 0.00000 1.000000 589 Si c 0.489951 * 0.357286 * 0.555293 * 0.00000 1.000000 590 Si c 0.623379 * 0.166630 * 0.835427 * 0.00000 1.000000 591 Si c 0.771117 * 0.722773 * 0.263132 * 0.00000 1.000000 592 Si c 0.674066 * 0.608079 * 0.442399 * 0.00000 1.000000 593 Si c 0.171410 * 0.520839 * 0.475126 * 0.00000 1.000000 594 Si c 0.397787 * 0.532414 * 0.113350 * 0.00000 1.000000 595 Si c 0.750761 * 0.727989 * 0.116944 * 0.00000 1.000000 596 Si c 0.641531 * 0.993585 * 0.028806 * 0.00000 1.000000 597 Si c 0.914063 * 0.967844 * 0.177644 * 0.00000 1.000000 598 Si c 0.000661 * 0.179519 * 0.633709 * 0.00000 1.000000 599 Si c 0.260506 * 0.160891 * 0.509278 * 0.00000 1.000000 600 Si c 0.322451 * 0.158231 * 0.905074 * 0.00000 1.000000 601 Si c 0.267233 * 0.519150 * 0.103490 * 0.00000 1.000000 602 Si c 0.423187 * 0.572253 * 0.281485 * 0.00000 1.000000 603 Si c 0.435456 * 0.065830 * 0.854747 * 0.00000 1.000000 604 Si c 0.635876 * 0.147739 * 0.917233 * 0.00000 1.000000 605 Si c 0.500123 * 0.230375 * 0.333096 * 0.00000 1.000000 606 Si c 0.122730 * 0.438231 * 0.955641 * 0.00000 1.000000 607 Si c 0.637837 * 0.061954 * 0.447051 * 0.00000 1.000000 608 Si c 0.981813 * 0.616402 * 0.696451 * 0.00000 1.000000 609 Si c 0.983068 * 0.974822 * 0.904296 * 0.00000 1.000000 610 Si c 0.588840 * 0.252106 * 0.573777 * 0.00000 1.000000 611 Si c 0.936319 * 0.949153 * 0.782999 * 0.00000 1.000000 612 Si c 0.160898 * 0.459318 * 0.706302 * 0.00000 1.000000 613 Si c 0.703155 * 0.336536 * 0.597409 * 0.00000 1.000000 614 Si c 0.915678 * 0.843280 * 0.726200 * 0.00000 1.000000 615 Si c 0.415638 * 0.971068 * 0.178405 * 0.00000 1.000000 616 Si c 0.649319 * 0.380671 * 0.368119 * 0.00000 1.000000 617 Si c 0.069420 * 0.701500 * 0.903578 * 0.00000 1.000000 618 Si c 0.493881 * 0.946083 * 0.370034 * 0.00000 1.000000 619 Si c 0.325070 * 0.752879 * 0.266039 * 0.00000 1.000000 620 Si c 0.074731 * 0.721552 * 0.252671 * 0.00000 1.000000 621 Si c 0.381784 * 0.717263 * 0.803569 * 0.00000 1.000000 622 Si c 0.247738 * 0.828323 * 0.612937 * 0.00000 1.000000 623 Si c 0.430814 * 0.345105 * 0.270519 * 0.00000 1.000000 624 Si c 0.199088 * 0.031753 * 0.955479 * 0.00000 1.000000 625 Si c 0.607938 * 0.576674 * 0.489542 * 0.00000 1.000000 626 Si c 0.547977 * 0.415116 * 0.263585 * 0.00000 1.000000 627 Si c 0.808755 * 0.139974 * 0.289155 * 0.00000 1.000000 628 Si c 0.211427 * 0.156876 * 0.345748 * 0.00000 1.000000 629 Si c 0.574409 * 0.602578 * 0.734525 * 0.00000 1.000000 630 Si c 0.383242 * 0.797603 * 0.838581 * 0.00000 1.000000 631 Si c 0.584134 * 0.637310 * 0.083374 * 0.00000 1.000000 632 Si c 0.740219 * 0.491297 * 0.700321 * 0.00000 1.000000 633 Si c 0.878031 * 0.230120 * 0.031966 * 0.00000 1.000000 634 Si c 0.043792 * 0.514260 * 0.622007 * 0.00000 1.000000 635 Si c 0.049670 * 0.105143 * 0.865225 * 0.00000 1.000000 636 Si c 0.657120 * 0.799563 * 0.543485 * 0.00000 1.000000 637 Si c 0.608594 * 0.954202 * 0.961071 * 0.00000 1.000000 638 Si c 0.196276 * 0.643415 * 0.932291 * 0.00000 1.000000 639 Si c 0.326048 * 0.318969 * 0.006166 * 0.00000 1.000000 640 Si c 0.851283 * 0.795069 * 0.042895 * 0.00000 1.000000 641 Si c 0.998323 * 0.138048 * 0.926550 * 0.00000 1.000000 642 Si c 0.399043 * 0.049406 * 0.324634 * 0.00000 1.000000 643 Si c 0.326754 * 0.547712 * 0.159873 * 0.00000 1.000000 644 Si c 0.161054 * 0.727948 * 0.721364 * 0.00000 1.000000 645 Si c 0.037819 * 0.090256 * 0.396845 * 0.00000 1.000000 646 Si c 0.526754 * 0.980273 * 0.790585 * 0.00000 1.000000 647 Si c 0.670879 * 0.485332 * 0.901216 * 0.00000 1.000000 648 Si c 0.756538 * 0.554359 * 0.985377 * 0.00000 1.000000 649 Si c 0.440750 * 0.546419 * 0.901850 * 0.00000 1.000000 650 Si c 0.778328 * 0.657122 * 0.606010 * 0.00000 1.000000 651 Si c 0.723823 * 0.237583 * 0.695848 * 0.00000 1.000000 652 Si c 0.970496 * 0.350767 * 0.424791 * 0.00000 1.000000 653 Si c 0.191251 * 0.506028 * 0.339382 * 0.00000 1.000000 654 Si c 0.901510 * 0.432254 * 0.661034 * 0.00000 1.000000 655 Si c 0.291007 * 0.757219 * 0.128482 * 0.00000 1.000000 656 Si c 0.069406 * 0.457154 * 0.081823 * 0.00000 1.000000 657 Si c 0.427768 * 0.473990 * 0.217301 * 0.00000 1.000000 658 Si c 0.234396 * 0.586473 * 0.056304 * 0.00000 1.000000 659 Si c 0.944038 * 0.735400 * 0.947137 * 0.00000 1.000000 660 Si c 0.278436 * 0.824075 * 0.693252 * 0.00000 1.000000 661 Si c 0.586035 * 0.269070 * 0.973500 * 0.00000 1.000000 662 Si c 0.704329 * 0.653633 * 0.121520 * 0.00000 1.000000 663 Si c 0.025277 * 0.578457 * 0.025680 * 0.00000 1.000000 664 Si c 0.037215 * 0.916477 * 0.507940 * 0.00000 1.000000 665 Si c 0.619320 * 0.358166 * 0.093633 * 0.00000 1.000000 666 Si c 0.541100 * 0.526113 * 0.637654 * 0.00000 1.000000 667 Si c 0.431554 * 0.456311 * 0.132463 * 0.00000 1.000000 668 Si c 0.469905 * 0.717182 * 0.474518 * 0.00000 1.000000 669 Si c 0.763459 * 0.321484 * 0.802504 * 0.00000 1.000000 670 Si c 0.744829 * 0.185840 * 0.323433 * 0.00000 1.000000 671 Si c 0.861803 * 0.265511 * 0.702459 * 0.00000 1.000000 672 Si c 0.303827 * 0.424025 * 0.250952 * 0.00000 1.000000 673 Si c 0.272028 * 0.504387 * 0.558537 * 0.00000 1.000000 674 Si c 0.589915 * 0.988664 * 0.271727 * 0.00000 1.000000 675 Si c 0.053200 * 0.463292 * 0.375878 * 0.00000 1.000000 676 Si c 0.926221 * 0.419540 * 0.396945 * 0.00000 1.000000 677 Si c 0.297340 * 0.178552 * 0.257212 * 0.00000 1.000000 678 Si c 0.743732 * 0.176160 * 0.640818 * 0.00000 1.000000 679 Si c 0.377596 * 0.672108 * 0.031929 * 0.00000 1.000000 680 Si c 0.070967 * 0.820000 * 0.792787 * 0.00000 1.000000 681 Si c 0.119800 * 0.092391 * 0.704763 * 0.00000 1.000000 682 Si c 0.457337 * 0.293511 * 0.208227 * 0.00000 1.000000 683 Si c 0.722293 * 0.068569 * 0.784163 * 0.00000 1.000000 684 Si c 0.551367 * 0.858558 * 0.137911 * 0.00000 1.000000 685 Si c 0.837978 * 0.342616 * 0.578343 * 0.00000 1.000000 686 Si c 0.080491 * 0.318125 * 0.115989 * 0.00000 1.000000 687 Si c 0.809853 * 0.366326 * 0.096750 * 0.00000 1.000000 688 Si c 0.143650 * 0.445694 * 0.875590 * 0.00000 1.000000 689 Si c 0.735849 * 0.938304 * 0.440815 * 0.00000 1.000000 690 Si c 0.190817 * 0.312913 * 0.684751 * 0.00000 1.000000 691 Si c 0.610489 * 0.556389 * 0.672999 * 0.00000 1.000000 692 Si c 0.754074 * 0.368195 * 0.264055 * 0.00000 1.000000 693 Si c 0.565048 * 0.187216 * 0.952514 * 0.00000 1.000000 694 Si c 0.680657 * 0.640205 * 0.208052 * 0.00000 1.000000 695 Si c 0.058799 * 0.930005 * 0.922864 * 0.00000 1.000000 696 Si c 0.774291 * 0.233034 * 0.082947 * 0.00000 1.000000 697 Si c 0.848852 * 0.294971 * 0.985991 * 0.00000 1.000000 698 Si c 0.686502 * 0.019733 * 0.190305 * 0.00000 1.000000 699 Si c 0.756339 * 0.424723 * 0.134096 * 0.00000 1.000000 700 Si c 0.847608 * 0.292955 * 0.788021 * 0.00000 1.000000 701 Si c 0.765558 * 0.994680 * 0.192747 * 0.00000 1.000000 702 Si c 0.902915 * 0.317614 * 0.316448 * 0.00000 1.000000 703 Si c 0.386762 * 0.839153 * 0.758767 * 0.00000 1.000000 704 Si c 0.377178 * 0.249333 * 0.441316 * 0.00000 1.000000 705 Si c 0.804379 * 0.782686 * 0.542583 * 0.00000 1.000000 706 Si c 0.691641 * 0.578183 * 0.794002 * 0.00000 1.000000 707 Si c 0.011794 * 0.113812 * 0.133376 * 0.00000 1.000000 708 Si c 0.387061 * 0.970538 * 0.771771 * 0.00000 1.000000 709 Si c 0.543535 * 0.701202 * 0.522735 * 0.00000 1.000000 710 Si c 0.594748 * 0.000370 * 0.742687 * 0.00000 1.000000 711 Si c 0.844057 * 0.153716 * 0.931825 * 0.00000 1.000000 712 Si c 0.525504 * 0.625117 * 0.018544 * 0.00000 1.000000 713 Si c 0.310955 * 0.020409 * 0.870550 * 0.00000 1.000000 714 Si c 0.185477 * 0.643336 * 0.530767 * 0.00000 1.000000 715 Si c 0.072584 * 0.238617 * 0.709306 * 0.00000 1.000000 716 Si c 0.584687 * 0.726134 * 0.355320 * 0.00000 1.000000 717 Si c 0.365269 * 0.687365 * 0.226005 * 0.00000 1.000000 718 Si c 0.052250 * 0.995339 * 0.476947 * 0.00000 1.000000 719 Si c 0.410516 * 0.387065 * 0.923219 * 0.00000 1.000000 720 Si c 0.917475 * 0.690095 * 0.582611 * 0.00000 1.000000 721 Si c 0.070127 * 0.726170 * 0.640616 * 0.00000 1.000000 722 Si c 0.688626 * 0.090234 * 0.143114 * 0.00000 1.000000 723 Si c 0.126416 * 0.359023 * 0.982577 * 0.00000 1.000000 724 Si c 0.863896 * 0.173909 * 0.163905 * 0.00000 1.000000 725 Si c 0.445033 * 0.424955 * 0.994562 * 0.00000 1.000000 726 Si c 0.364575 * 0.483892 * 0.737562 * 0.00000 1.000000 727 Si c 0.840686 * 0.318801 * 0.160025 * 0.00000 1.000000 728 Si c 0.495699 * 0.066812 * 0.219891 * 0.00000 1.000000 729 Si c 0.843445 * 0.263538 * 0.288695 * 0.00000 1.000000 730 Si c 0.997945 * 0.576760 * 0.879374 * 0.00000 1.000000 731 Si c 0.964365 * 0.095827 * 0.204579 * 0.00000 1.000000 732 Si c 0.012914 * 0.768573 * 0.907936 * 0.00000 1.000000 733 Si c 0.949883 * 0.165845 * 0.706563 * 0.00000 1.000000 734 Si c 0.260097 * 0.651789 * 0.645986 * 0.00000 1.000000 735 Si c 0.050562 * 0.421866 * 0.222107 * 0.00000 1.000000 736 Si c 0.694857 * 0.077134 * 0.513806 * 0.00000 1.000000 737 Si c 0.278839 * 0.072350 * 0.733929 * 0.00000 1.000000 738 Si c 0.750820 * 0.513803 * 0.238259 * 0.00000 1.000000 739 Si c 0.461905 * 0.423734 * 0.277923 * 0.00000 1.000000 740 Si c 0.495123 * 0.674694 * 0.282551 * 0.00000 1.000000 741 Si c 0.061500 * 0.438474 * 0.501762 * 0.00000 1.000000 742 Si c 0.708688 * 0.421471 * 0.578840 * 0.00000 1.000000 743 Si c 0.297720 * 0.492553 * 0.685285 * 0.00000 1.000000 744 Si c 0.831555 * 0.239444 * 0.920822 * 0.00000 1.000000 745 Si c 0.251345 * 0.787923 * 0.888489 * 0.00000 1.000000 746 Si c 0.121092 * 0.770118 * 0.382049 * 0.00000 1.000000 747 Si c 0.039421 * 0.019450 * 0.848904 * 0.00000 1.000000 748 Si c 0.215319 * 0.316954 * 0.089109 * 0.00000 1.000000 749 Si c 0.196341 * 0.621134 * 0.385890 * 0.00000 1.000000 750 Si c 0.362615 * 0.949740 * 0.241838 * 0.00000 1.000000 751 Si c 0.663612 * 0.698719 * 0.340497 * 0.00000 1.000000 752 Si c 0.330319 * 0.056623 * 0.004748 * 0.00000 1.000000 753 Si c 0.813588 * 0.088069 * 0.573636 * 0.00000 1.000000 754 Si c 0.129598 * 0.735804 * 0.856554 * 0.00000 1.000000 755 Si c 0.565662 * 0.115262 * 0.199973 * 0.00000 1.000000 756 Si c 0.255463 * 0.684027 * 0.156281 * 0.00000 1.000000 757 Si c 0.821243 * 0.608843 * 0.975621 * 0.00000 1.000000 758 Si c 0.133911 * 0.731611 * 0.458341 * 0.00000 1.000000 759 Si c 0.921561 * 0.345738 * 0.959195 * 0.00000 1.000000 760 Si c 0.318398 * 0.320883 * 0.338088 * 0.00000 1.000000 761 Si c 0.004241 * 0.642513 * 0.442604 * 0.00000 1.000000 762 Si c 0.101162 * 0.624560 * 0.524309 * 0.00000 1.000000 763 Si c 0.395648 * 0.711806 * 0.522406 * 0.00000 1.000000 764 Si c 0.268344 * 0.063440 * 0.137950 * 0.00000 1.000000 765 Si c 0.088658 * 0.539046 * 0.071098 * 0.00000 1.000000 766 Si c 0.132462 * 0.641478 * 0.147437 * 0.00000 1.000000 767 Si c 0.690928 * 0.679633 * 0.706060 * 0.00000 1.000000 768 Si c 0.523283 * 0.652274 * 0.937697 * 0.00000 1.000000 769 Si c 0.672968 * 0.834367 * 0.753322 * 0.00000 1.000000 770 Si c 0.613289 * 0.595157 * 0.239314 * 0.00000 1.000000 771 Si c 0.746638 * 0.317097 * 0.669233 * 0.00000 1.000000 772 Si c 0.854237 * 0.473660 * 0.599073 * 0.00000 1.000000 773 Si c 0.312325 * 0.843541 * 0.866572 * 0.00000 1.000000 774 Si c 0.507549 * 0.072939 * 0.674675 * 0.00000 1.000000 775 Si c 0.713833 * 0.100593 * 0.057407 * 0.00000 1.000000 776 Si c 0.378210 * 0.259924 * 0.356824 * 0.00000 1.000000 777 Si c 0.747809 * 0.196965 * 0.768822 * 0.00000 1.000000 778 Si c 0.566812 * 0.106221 * 0.467112 * 0.00000 1.000000 779 Si c 0.478446 * 0.428170 * 0.412593 * 0.00000 1.000000 780 Si c 0.696380 * 0.330444 * 0.318383 * 0.00000 1.000000 781 Si c 0.267361 * 0.982637 * 0.587713 * 0.00000 1.000000 782 Si c 0.170086 * 0.277976 * 0.358190 * 0.00000 1.000000 783 Si c 0.886272 * 0.966967 * 0.095852 * 0.00000 1.000000 784 Si c 0.132078 * 0.214947 * 0.019517 * 0.00000 1.000000 785 Si c 0.149212 * 0.204921 * 0.796916 * 0.00000 1.000000 786 Si c 0.488017 * 0.853098 * 0.650232 * 0.00000 1.000000 787 Si c 0.259595 * 0.253937 * 0.242159 * 0.00000 1.000000 788 Si c 0.346143 * 0.493403 * 0.225270 * 0.00000 1.000000 789 Si c 0.179167 * 0.081820 * 0.835977 * 0.00000 1.000000 790 Si c 0.985505 * 0.082626 * 0.728520 * 0.00000 1.000000 791 Si c 0.796459 * 0.555129 * 0.364242 * 0.00000 1.000000 792 Si c 0.771494 * 0.485950 * 0.317628 * 0.00000 1.000000 793 Si c 0.226919 * 0.434022 * 0.856040 * 0.00000 1.000000 794 Si c 0.864396 * 0.442745 * 0.223632 * 0.00000 1.000000 795 Si c 0.218185 * 0.954069 * 0.689936 * 0.00000 1.000000 796 Si c 0.985891 * 0.902160 * 0.085897 * 0.00000 1.000000 797 Si c 0.902368 * 0.546208 * 0.445901 * 0.00000 1.000000 798 Si c 0.921153 * 0.489383 * 0.794646 * 0.00000 1.000000 799 Si c 0.545937 * 0.914460 * 0.075218 * 0.00000 1.000000 800 Si c 0.160456 * 0.516878 * 0.198749 * 0.00000 1.000000 801 Si c 0.367590 * 0.224339 * 0.870869 * 0.00000 1.000000 802 Si c 0.391120 * 0.282717 * 0.152836 * 0.00000 1.000000 803 Si c 0.947936 * 0.232482 * 0.594107 * 0.00000 1.000000 804 Si c 0.725354 * 0.753488 * 0.855449 * 0.00000 1.000000 805 Si c 0.341136 * 0.830154 * 0.467754 * 0.00000 1.000000 806 Si c 0.767319 * 0.854347 * 0.214500 * 0.00000 1.000000 807 Si c 0.055233 * 0.326759 * 0.944399 * 0.00000 1.000000 808 Si c 0.386692 * 0.126965 * 0.641431 * 0.00000 1.000000 809 Si c 0.761450 * 0.132369 * 0.520751 * 0.00000 1.000000 810 Si c 0.756603 * 0.724998 * 0.970408 * 0.00000 1.000000 811 Si c 0.994580 * 0.225865 * 0.180805 * 0.00000 1.000000 812 Si c 0.302630 * 0.615424 * 0.779105 * 0.00000 1.000000 813 Si c 0.576142 * 0.214757 * 0.289984 * 0.00000 1.000000 814 Si c 0.599000 * 0.425554 * 0.975015 * 0.00000 1.000000 815 Si c 0.292817 * 0.531201 * 0.916699 * 0.00000 1.000000 816 Si c 0.271452 * 0.894181 * 0.810124 * 0.00000 1.000000 817 Si c 0.957105 * 0.280801 * 0.903543 * 0.00000 1.000000 818 Si c 0.525364 * 0.393218 * 0.010515 * 0.00000 1.000000 819 Si c 0.421568 * 0.115446 * 0.441520 * 0.00000 1.000000 820 Si c 0.390639 * 0.450757 * 0.528258 * 0.00000 1.000000 821 Si c 0.069611 * 0.650771 * 0.681122 * 0.00000 1.000000 822 Si c 0.495491 * 0.759904 * 0.277786 * 0.00000 1.000000 823 Si c 0.018018 * 0.404208 * 0.717126 * 0.00000 1.000000 824 Si c 0.019706 * 0.131333 * 0.323360 * 0.00000 1.000000 825 Si c 0.372161 * 0.529076 * 0.032809 * 0.00000 1.000000 826 Si c 0.993347 * 0.854095 * 0.318143 * 0.00000 1.000000 827 Si c 0.219807 * 0.200319 * 0.576615 * 0.00000 1.000000 828 Si c 0.030258 * 0.032539 * 0.108647 * 0.00000 1.000000 829 Si c 0.234088 * 0.204356 * 0.787177 * 0.00000 1.000000 830 Si c 0.315993 * 0.359531 * 0.421062 * 0.00000 1.000000 831 Si c 0.959980 * 0.392264 * 0.125750 * 0.00000 1.000000 832 Si c 0.707574 * 0.404781 * 0.201360 * 0.00000 1.000000 833 Si c 0.075455 * 0.195517 * 0.307745 * 0.00000 1.000000 834 Si c 0.559850 * 0.004719 * 0.553477 * 0.00000 1.000000 835 Si c 0.148502 * 0.041508 * 0.767453 * 0.00000 1.000000 836 Si c 0.931859 * 0.439086 * 0.061190 * 0.00000 1.000000 837 Si c 0.306193 * 0.891158 * 0.207298 * 0.00000 1.000000 838 Si c 0.093778 * 0.163473 * 0.746103 * 0.00000 1.000000 839 Si c 0.292284 * 0.895907 * 0.582201 * 0.00000 1.000000 840 Si c 0.796570 * 0.965064 * 0.714490 * 0.00000 1.000000 841 Si c 0.806269 * 0.837846 * 0.773424 * 0.00000 1.000000 842 Si c 0.369061 * 0.557100 * 0.785022 * 0.00000 1.000000 843 Si c 0.154150 * 0.712081 * 0.046491 * 0.00000 1.000000 844 Si c 0.452779 * 0.371219 * 0.750145 * 0.00000 1.000000 845 Si c 0.891752 * 0.562678 * 0.959614 * 0.00000 1.000000 846 Si c 0.480225 * 0.892964 * 0.894480 * 0.00000 1.000000 847 Si c 0.081053 * 0.015859 * 0.395573 * 0.00000 1.000000 848 Si c 0.871024 * 0.556548 * 0.822250 * 0.00000 1.000000 849 Si c 0.212725 * 0.843098 * 0.464669 * 0.00000 1.000000 850 Si c 0.688337 * 0.289295 * 0.453797 * 0.00000 1.000000 851 Si c 0.631921 * 0.770502 * 0.067039 * 0.00000 1.000000 852 Si c 0.673166 * 0.452249 * 0.505413 * 0.00000 1.000000 853 Si c 0.604271 * 0.380445 * 0.900425 * 0.00000 1.000000 854 Si c 0.543087 * 0.482313 * 0.208094 * 0.00000 1.000000 855 Si c 0.423902 * 0.088261 * 0.708308 * 0.00000 1.000000 856 Si c 0.410532 * 0.817753 * 0.627258 * 0.00000 1.000000 857 Si c 0.063099 * 0.298259 * 0.514416 * 0.00000 1.000000 858 Si c 0.844696 * 0.022240 * 0.826785 * 0.00000 1.000000 859 Si c 0.245795 * 0.765063 * 0.554476 * 0.00000 1.000000 860 Si c 0.324600 * 0.161610 * 0.180372 * 0.00000 1.000000 861 Si c 0.378683 * 0.884203 * 0.579168 * 0.00000 1.000000 862 Si c 0.118062 * 0.191877 * 0.230574 * 0.00000 1.000000 863 Si c 0.517849 * 0.052078 * 0.839906 * 0.00000 1.000000 864 Si c 0.720149 * 0.358612 * 0.738145 * 0.00000 1.000000 865 Si c 0.921738 * 0.507497 * 0.233803 * 0.00000 1.000000 866 Si c 0.983418 * 0.951838 * 0.642587 * 0.00000 1.000000 867 Si c 0.243274 * 0.294153 * 0.010771 * 0.00000 1.000000 868 Si c 0.398784 * 0.197001 * 0.159501 * 0.00000 1.000000 869 Si c 0.822240 * 0.012223 * 0.990135 * 0.00000 1.000000 870 Si c 0.859531 * 0.624626 * 0.617080 * 0.00000 1.000000 871 Si c 0.754484 * 0.168832 * 0.025005 * 0.00000 1.000000 872 Si c 0.184610 * 0.309427 * 0.434626 * 0.00000 1.000000 873 Si c 0.900663 * 0.358276 * 0.775258 * 0.00000 1.000000 874 Si c 0.502339 * 0.594962 * 0.606174 * 0.00000 1.000000 875 Si c 0.112483 * 0.593391 * 0.374954 * 0.00000 1.000000 876 Si c 0.153995 * 0.556949 * 0.608709 * 0.00000 1.000000 877 Si c 0.784846 * 0.496146 * 0.041315 * 0.00000 1.000000 878 Si c 0.111847 * 0.033111 * 0.525710 * 0.00000 1.000000 879 Si c 0.112901 * 0.237471 * 0.102618 * 0.00000 1.000000 880 Si c 0.949758 * 0.992505 * 0.340524 * 0.00000 1.000000 881 Si c 0.248711 * 0.420649 * 0.577892 * 0.00000 1.000000 882 Si c 0.544887 * 0.666627 * 0.154522 * 0.00000 1.000000 883 Si c 0.828799 * 0.331059 * 0.662206 * 0.00000 1.000000 884 Si c 0.500008 * 0.206323 * 0.074766 * 0.00000 1.000000 885 Si c 0.190067 * 0.973886 * 0.419549 * 0.00000 1.000000 886 Si c 0.104762 * 0.233102 * 0.875130 * 0.00000 1.000000 887 Si c 0.009518 * 0.996763 * 0.280447 * 0.00000 1.000000 888 Si c 0.072551 * 0.879860 * 0.326051 * 0.00000 1.000000 889 Si c 0.678363 * 0.618142 * 0.357511 * 0.00000 1.000000 890 Si c 0.880290 * 0.579073 * 0.178324 * 0.00000 1.000000 891 Si c 0.046665 * 0.553599 * 0.947796 * 0.00000 1.000000 892 Si c 0.440725 * 0.602151 * 0.762008 * 0.00000 1.000000 893 Si c 0.489374 * 0.789686 * 0.429674 * 0.00000 1.000000 894 Si c 0.930992 * 0.932251 * 0.021572 * 0.00000 1.000000 895 Si c 0.438613 * 0.978375 * 0.988990 * 0.00000 1.000000 896 Si c 0.104855 * 0.509894 * 0.328744 * 0.00000 1.000000 897 Si c 0.699944 * 0.944129 * 0.522576 * 0.00000 1.000000 898 Si c 0.102927 * 0.322619 * 0.329504 * 0.00000 1.000000 899 Si c 0.828198 * 0.155458 * 0.781062 * 0.00000 1.000000 900 Si c 0.912484 * 0.954072 * 0.481210 * 0.00000 1.000000 901 Si c 0.635491 * 0.253893 * 0.838561 * 0.00000 1.000000 902 Si c 0.687052 * 0.819281 * 0.399482 * 0.00000 1.000000 903 Si c 0.614310 * 0.937902 * 0.526952 * 0.00000 1.000000 904 Si c 0.962839 * 0.213760 * 0.035928 * 0.00000 1.000000 905 Si c 0.645318 * 0.523384 * 0.544087 * 0.00000 1.000000 906 Si c 0.514186 * 0.314388 * 0.981148 * 0.00000 1.000000 907 Si c 0.620543 * 0.975029 * 0.662718 * 0.00000 1.000000 908 Si c 0.869242 * 0.995143 * 0.749818 * 0.00000 1.000000 909 Si c 0.018835 * 0.103003 * 0.598722 * 0.00000 1.000000 910 Si c 0.408728 * 0.961125 * 0.602993 * 0.00000 1.000000 911 Si c 0.373345 * 0.948778 * 0.107313 * 0.00000 1.000000 912 Si c 0.965522 * 0.286341 * 0.366204 * 0.00000 1.000000 913 Si c 0.214229 * 0.087480 * 0.388962 * 0.00000 1.000000 914 Si c 0.730108 * 0.286361 * 0.532143 * 0.00000 1.000000 915 Si c 0.800184 * 0.954542 * 0.853937 * 0.00000 1.000000 916 Si c 0.239292 * 0.410853 * 0.195364 * 0.00000 1.000000 917 Si c 0.887984 * 0.796183 * 0.121372 * 0.00000 1.000000 918 Si c 0.797449 * 0.727850 * 0.045189 * 0.00000 1.000000 919 Si c 0.943163 * 0.358547 * 0.636070 * 0.00000 1.000000 920 Si c 0.199828 * 0.280298 * 0.551138 * 0.00000 1.000000 921 Si c 0.410617 * 0.440737 * 0.855249 * 0.00000 1.000000 922 Si c 0.319637 * 0.754951 * 0.505062 * 0.00000 1.000000 923 Si c 0.493520 * 0.189728 * 0.820875 * 0.00000 1.000000 924 Si c 0.632205 * 0.301241 * 0.910265 * 0.00000 1.000000 925 Si c 0.621070 * 0.881578 * 0.188332 * 0.00000 1.000000 926 Si c 0.943839 * 0.543739 * 0.312466 * 0.00000 1.000000 927 Si c 0.199260 * 0.676171 * 0.452925 * 0.00000 1.000000 928 Si c 0.421146 * 0.005050 * 0.527064 * 0.00000 1.000000 929 Si c 0.591599 * 0.435654 * 0.335325 * 0.00000 1.000000 930 Si c 0.491977 * 0.042876 * 0.966689 * 0.00000 1.000000 931 Si c 0.638202 * 0.696489 * 0.639620 * 0.00000 1.000000 932 Si c 0.717370 * 0.041477 * 0.335144 * 0.00000 1.000000 933 Si c 0.128391 * 0.476903 * 0.628798 * 0.00000 1.000000 934 Si c 0.717856 * 0.156458 * 0.188288 * 0.00000 1.000000 935 Si c 0.073815 * 0.964864 * 0.323132 * 0.00000 1.000000 936 Si c 0.754016 * 0.570697 * 0.730792 * 0.00000 1.000000 937 Si c 0.554982 * 0.236207 * 0.137025 * 0.00000 1.000000 938 Si c 0.534557 * 0.378695 * 0.096983 * 0.00000 1.000000 939 Si c 0.807294 * 0.428944 * 0.468020 * 0.00000 1.000000 940 Si c 0.534027 * 0.427358 * 0.528786 * 0.00000 1.000000 941 Si c 0.296994 * 0.804011 * 0.201427 * 0.00000 1.000000 942 Si c 0.569715 * 0.623726 * 0.554591 * 0.00000 1.000000 943 Si c 0.209679 * 0.799767 * 0.205054 * 0.00000 1.000000 944 Si c 0.460981 * 0.285563 * 0.726464 * 0.00000 1.000000 945 Si c 0.441005 * 0.075665 * 0.085854 * 0.00000 1.000000 946 Si c 0.936076 * 0.154767 * 0.342297 * 0.00000 1.000000 947 Si c 0.557377 * 0.017969 * 0.915198 * 0.00000 1.000000 948 Si c 0.451516 * 0.300878 * 0.340316 * 0.00000 1.000000 949 Si c 0.557242 * 0.805734 * 0.687727 * 0.00000 1.000000 950 Si c 0.773843 * 0.111967 * 0.906142 * 0.00000 1.000000 951 Si c 0.907097 * 0.745251 * 0.312875 * 0.00000 1.000000 952 Si c 0.373776 * 0.777689 * 0.336434 * 0.00000 1.000000 953 Si c 0.316045 * 0.345171 * 0.793896 * 0.00000 1.000000 954 Si c 0.636845 * 0.280970 * 0.272750 * 0.00000 1.000000 955 Si c 0.360885 * 0.105086 * 0.376217 * 0.00000 1.000000 956 Si c 0.851821 * 0.291467 * 0.465475 * 0.00000 1.000000 957 Si c 0.743396 * 0.533642 * 0.903938 * 0.00000 1.000000 958 Si c 0.480407 * 0.783786 * 0.977123 * 0.00000 1.000000 959 Si c 0.479193 * 0.883068 * 0.312667 * 0.00000 1.000000 960 Si c 0.545595 * 0.577191 * 0.361093 * 0.00000 1.000000 961 Si c 0.346516 * 0.485243 * 0.359157 * 0.00000 1.000000 962 Si c 0.757999 * 0.618287 * 0.323384 * 0.00000 1.000000 963 Si c 0.964934 * 0.046249 * 0.408140 * 0.00000 1.000000 964 Si c 0.223346 * 0.981322 * 0.244998 * 0.00000 1.000000 965 Si c 0.308639 * 0.527738 * 0.425446 * 0.00000 1.000000 966 Si c 0.281307 * 0.755145 * 0.961580 * 0.00000 1.000000 967 Si c 0.271105 * 0.336244 * 0.542223 * 0.00000 1.000000 968 Si c 0.662244 * 0.407388 * 0.033931 * 0.00000 1.000000 969 Si c 0.140853 * 0.279990 * 0.746945 * 0.00000 1.000000 970 Si c 0.423849 * 0.476380 * 0.675142 * 0.00000 1.000000 971 Si c 0.951684 * 0.769748 * 0.704684 * 0.00000 1.000000 972 Si c 0.010192 * 0.293271 * 0.234399 * 0.00000 1.000000 973 Si c 0.664006 * 0.413330 * 0.849479 * 0.00000 1.000000 974 Si c 0.165246 * 0.833964 * 0.634504 * 0.00000 1.000000 975 Si c 0.406152 * 0.366268 * 0.533793 * 0.00000 1.000000 976 Si c 0.920020 * 0.038195 * 0.864916 * 0.00000 1.000000 977 Si c 0.750191 * 0.854666 * 0.443358 * 0.00000 1.000000 978 Si c 0.924826 * 0.451083 * 0.542841 * 0.00000 1.000000 979 Si c 0.617971 * 0.988519 * 0.405015 * 0.00000 1.000000 980 Si c 0.029388 * 0.026465 * 0.022885 * 0.00000 1.000000 981 Si c 0.535633 * 0.424295 * 0.740474 * 0.00000 1.000000 982 Si c 0.822291 * 0.952035 * 0.315321 * 0.00000 1.000000 983 Si c 0.550317 * 0.125059 * 0.808163 * 0.00000 1.000000 984 Si c 0.867217 * 0.483097 * 0.933813 * 0.00000 1.000000 985 Si c 0.461123 * 0.628940 * 0.679014 * 0.00000 1.000000 986 Si c 0.932606 * 0.173790 * 0.212513 * 0.00000 1.000000 987 Si c 0.537318 * 0.211937 * 0.629834 * 0.00000 1.000000 988 Si c 0.416192 * 0.718355 * 0.164819 * 0.00000 1.000000 989 Si c 0.123440 * 0.121480 * 0.106002 * 0.00000 1.000000 990 Si c 0.308418 * 0.627429 * 0.196936 * 0.00000 1.000000 991 Si c 0.568291 * 0.091390 * 0.551803 * 0.00000 1.000000 992 Si c 0.141505 * 0.857339 * 0.830403 * 0.00000 1.000000 993 Si c 0.639789 * 0.610537 * 0.611777 * 0.00000 1.000000 994 Si c 0.471066 * 0.919677 * 0.228874 * 0.00000 1.000000 995 Si c 0.802907 * 0.480182 * 0.177442 * 0.00000 1.000000 996 Si c 0.813581 * 0.676746 * 0.925143 * 0.00000 1.000000 997 Si c 0.697585 * 0.915772 * 0.754595 * 0.00000 1.000000 998 Si c 0.442942 * 0.197871 * 0.457083 * 0.00000 1.000000 999 Si c 0.516001 * 0.074423 * 0.041073 * 0.00000 1.000000 1000 Si c 0.653030 * 0.345995 * 0.174594 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c Si c Still-Weber 2 15.3 2.10 11.6 0.00 0.000 3.771 -------------------------------------------------------------------------------- General Three-body potentials : Stillinger-Weber form: -------------------------------------------------------------------------------- Atom Types Force Cst Theta Rhos Cutoffs 1 2 3 (eV) (Angs) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c Si c Si c 45.53 109.470 2.514 2.514 0.000 0.000 0.000 3.771 3.771 7.542 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example53.gin | tee ./example53.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * intensity - calculate phonon eigenvectors and estimate IR intensities * * raman - calculate Raman susceptibility * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:42.51 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Si c 0.468200 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.213100 * 0.86902 1.000000 3 O s 0.431813 * 0.264902 * 0.204106 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Si c O s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 12.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O s O s 2.097 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.50 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example54.gin | tee ./example54.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conv - constant volume calculation * * noelectro - do not include electrostatic terms despite charges present * * distance - calculate distances * * lbfgs - use limited memory BFGS update * ******************************************************************************** Job Started at 16:43.02 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = C2H4 Number of irreducible atoms/shells = 6 Total number atoms/shells = 6 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.0000 0.0000 0.0000 0.00000 1.000000 2 C c 1.4000 * 0.0000 * 0.0000 * 0.00000 1.000000 3 H c -0.7000 * 0.7000 * 0.0000 * 0.00000 1.000000 4 H c -0.7000 * -0.7000 * 0.0000 * 0.00000 1.000000 5 H c 2.1000 * 0.7000 * 0.0000 * 0.00000 1.000000 6 H c 2.1000 * -0.7000 * 0.0000 * 0.00000 1.000000 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 C core C core 1 1.4000 H core 2 0.9899 -------------------------------------------------------------------------------- 2 C core C core 1 1.4000 H core 2 0.9899 -------------------------------------------------------------------------------- 3 H core C core 1 0.9899 H core 1 1.4000 -------------------------------------------------------------------------------- 4 H core C core 1 0.9899 H core 1 1.4000 -------------------------------------------------------------------------------- 5 H core C core 1 0.9899 H core 1 1.4000 -------------------------------------------------------------------------------- 6 H core C core 1 0.9899 H core 1 1.4000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.000000 0.770 0.000 1.530 H Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms ReaxFF forcefield to be used ReaxFF Coulomb cutoff = 10.0000 Ang ReaxFF VDW cutoff = 10.0000 Ang ReaxFF H-bond cutoff = 7.5000 Ang ReaxFF pairwise bond order threshold = 0.00100000000000 ReaxFF angle/torsion bond order threshold = 0.00100000000000 ReaxFF bond order double product threshold = 0.00000100000000 ReaxFF bond order triple product threshold = 0.00000000100000 ReaxFF hydrogen-bond bond order threshold = 0.01000000000000 ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV ReaxFF force field = -22.44152137 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -22.44152137 eV -------------------------------------------------------------------------------- Total lattice energy = -2165.2638 kJ/mol -------------------------------------------------------------------------------- Number of variables = 15 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Maximum LM gradient tolerance = 0.900000000 Symmetry not applied to optimisation Limited Memory BFGS to be used of order 10 BFGS hessian update to be used Start of cluster optimisation : Cycle: 0 Energy: -22.441521 Gnorm: 1.378616 CPU: 0.281 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 **** Optimisation achieved **** Final energy = -26.49429070 eV Final Gnorm = 0.00001052 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV ReaxFF force field = -26.49429070 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -26.49429070 eV -------------------------------------------------------------------------------- Total lattice energy = -2556.2941 kJ/mol -------------------------------------------------------------------------------- Final cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 C c 0.000000 0.000000 0.000000 0.000000 2 C c 1.345872 -0.000000 0.000000 0.000000 3 H c -0.579604 0.951812 0.000000 0.000000 4 H c -0.579604 -0.951812 0.000000 0.000000 5 H c 1.925471 0.951817 0.000000 0.000000 6 H c 1.925471 -0.951817 0.000000 0.000000 -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 C c 0.000000 0.000000 0.000000 0.000000 2 C c 0.000076 -0.000000 0.000000 0.000000 3 H c -0.000031 -0.000006 0.000000 0.000000 4 H c -0.000031 0.000006 0.000000 0.000000 5 H c 0.000005 0.000092 0.000000 0.000000 6 H c 0.000005 -0.000092 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000076 0.000092 0.000000 0.000000 -------------------------------------------------------------------------------- Final charges from ReaxFF : -------------------------------------------------------------------------------- Atom no. Atomic No. Charge -------------------------------------------------------------------------------- 1 6 -0.2107079 2 6 -0.2107074 3 1 0.1053538 4 1 0.1053538 5 1 0.1053538 6 1 0.1053538 -------------------------------------------------------------------------------- Distance calculation : Cutoff for distances = 2.000000 Angstroms -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance No. Distance No. At.No. At.No. (Angs) (Angs) -------------------------------------------------------------------------------- 1 C core C core 1 1.3459 H core 2 1.1144 -------------------------------------------------------------------------------- 2 C core C core 1 1.3459 H core 2 1.1144 -------------------------------------------------------------------------------- 3 H core C core 1 1.1144 H core 1 1.9036 -------------------------------------------------------------------------------- 4 H core C core 1 1.1144 H core 1 1.9036 -------------------------------------------------------------------------------- 5 H core C core 1 1.1144 H core 1 1.9036 -------------------------------------------------------------------------------- 6 H core C core 1 1.1144 H core 1 1.9036 -------------------------------------------------------------------------------- Time to end of optimisation = 0.2912 seconds Peak dynamic memory used = 0.48 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reaxFF energy and derivatives 0.1252 Electronegativity equalisation 0.0162 Global summation overhead 0.1624 -------------------------------------------------------------------------------- Total CPU time 0.2915 -------------------------------------------------------------------------------- Job Finished at 16:43.03 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example55.gin | tee ./example55.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * compare - compare initial and final structures * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:43.14 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Cu Number of irreducible atoms/shells = 1 Total number atoms/shells = 1 Dimensionality = 3 : Bulk Symmetry : Crystal family : Cubic Crystal class (Groth - 1921) : Cubic Hexakisoctahedral Space group (centrosymmetric) : F M 3 M Patterson group : F m -3 m Cartesian lattice vectors (Angstroms) : 0.000000 1.705000 1.705000 1.705000 0.000000 1.705000 1.705000 1.705000 0.000000 Primitive cell parameters : Full cell parameters : a = 2.4112 alpha = 60.0000 a = 3.4100 alpha = 90.0000 b = 2.4112 beta = 60.0000 b = 3.4100 beta = 90.0000 c = 2.4112 gamma = 60.0000 c = 3.4100 gamma = 90.0000 Initial volumes (Angstroms**3): Primitive cell = 9.912955 Full cell = 39.651821 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Cu c 0.000000 0.000000 0.000000 0.00000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 Strain 1 Strain 3 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Cu Core 29 63.55 0.000000 1.520 0.000 1.540 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 8.000000 Angstroms Taper potentials to zero over 8.0000 Angstroms using M-D-F General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Cu c Cu c Many-body 0.100 0.00 0.00 0.00 0.000 4.000 Cu c Cu c Baskes 3.54 0.940 0.00 0.000 8.000 5.15 2.55 12.0 1.00 0.500E-01 0.00 0.00 -------------------------------------------------------------------------------- Modified Embedded Atom Model Densities : -------------------------------------------------------------------------------- Atom(s) Functional/Order A B C n -------------------------------------------------------------------------------- Cu c Baskes 0 1.000 3.830 2.555 0 1 1.000 2.200 2.555 0 2 1.000 6.000 2.555 0 3 1.000 2.200 2.555 0 -------------------------------------------------------------------------------- Embedded Atom Model alloy parameters : -------------------------------------------------------------------------------- Atom(s) Scale factor -------------------------------------------------------------------------------- Cu c 1.000000 -------------------------------------------------------------------------------- Embedded Atom Model functional = Baskes -------------------------------------------------------------------------------- Atom Ec A rho0 -------------------------------------------------------------------------------- Cu c 3.540000 0.940000 12.0000 MEAM type = exponential : 24 term MEAM order/coefficients = 4 1.0000 2.7200 3.0400 1.9500 -------------------------------------------------------------------------------- Modified Embedded Atom Model screening parameters -------------------------------------------------------------------------------- Atom 1 Atom 2 Atom 3 C_min C_max -------------------------------------------------------------------------------- Cu c Cu c Cu c 1.210000 2.800000 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example56.gin | tee ./example56.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * gradient - perform gradient run * * conp - constant pressure calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:43.26 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = PbO Number of irreducible atoms/shells = 2 Total number atoms/shells = 2 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.000 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Pb c 0.0000 0.0000 0.0000 0.00000 1.000000 2 O c 0.8000 * 0.1000 * 0.0000 * 0.00000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Pb Core 82 207.20 0.000000 1.540 0.000 2.300 O Core 8 16.00 0.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Pb c ZBL 0.000 10.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 236.30391545 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 236.30391545 eV -------------------------------------------------------------------------------- Total lattice energy = 22799.7156 kJ/mol -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Pb c 0.000000 0.000000 0.000000 0.000000 2 O c -1061.741313 -132.717664 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 1061.741313 132.717664 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of gradients = 0.1469 seconds Peak dynamic memory used = 0.46 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Global summation overhead 0.0965 -------------------------------------------------------------------------------- Total CPU time 0.1472 -------------------------------------------------------------------------------- Job Finished at 16:43.26 21st December 2016 ******************************************* mpirun -np 16 gulp < ./example5.gin | tee ./example5.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * single - perform a single point run * * phonon - calculate phonons for final geometry * * conjugate - use conjugate gradients minimiser * * nofrequency - suppress frequency output after phonon calculation * ******************************************************************************** Job Started at 16:43.37 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.212000 0.000000 0.000000 0.000000 4.212000 0.000000 0.000000 0.000000 4.212000 Cell parameters (Angstroms/Degrees): a = 4.2120 alpha = 90.0000 b = 4.2120 beta = 90.0000 c = 4.2120 gamma = 90.0000 Initial cell volume = 74.724856 Angs**3 Shrinking factors = 4 4 4 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 0.500000 0.500000 2.00000 1.000000 3 Mg c 0.500000 0.000000 0.500000 2.00000 1.000000 4 Mg c 0.500000 0.500000 0.000000 2.00000 1.000000 5 O c 0.500000 0.500000 0.500000 0.86902 1.000000 6 O c 0.500000 0.000000 0.000000 0.86902 1.000000 7 O c 0.000000 0.500000 0.000000 0.86902 1.000000 8 O c 0.000000 0.000000 0.500000 0.86902 1.000000 9 O s 0.500000 0.500000 0.500000 -2.86902 1.000000 10 O s 0.500000 0.000000 0.000000 -2.86902 1.000000 11 O s 0.000000 0.500000 0.000000 -2.86902 1.000000 12 O s 0.000000 0.000000 0.500000 -2.86902 1.000000 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.000000 0.000000 0.000000 0.0161 2 0.017241 0.017241 0.017241 0.0161 3 0.034483 0.034483 0.034483 0.0161 4 0.051724 0.051724 0.051724 0.0161 5 0.068966 0.068966 0.068966 0.0161 6 0.086207 0.086207 0.086207 0.0161 7 0.103448 0.103448 0.103448 0.0161 8 0.120690 0.120690 0.120690 0.0161 9 0.137931 0.137931 0.137931 0.0161 10 0.155172 0.155172 0.155172 0.0161 11 0.172414 0.172414 0.172414 0.0161 12 0.189655 0.189655 0.189655 0.0161 13 0.206897 0.206897 0.206897 0.0161 14 0.224138 0.224138 0.224138 0.0161 15 0.241379 0.241379 0.241379 0.0161 16 0.258621 0.258621 0.258621 0.0161 17 0.275862 0.275862 0.275862 0.0161 18 0.293103 0.293103 0.293103 0.0161 19 0.310345 0.310345 0.310345 0.0161 20 0.327586 0.327586 0.327586 0.0161 21 0.344828 0.344828 0.344828 0.0161 22 0.362069 0.362069 0.362069 0.0161 23 0.379310 0.379310 0.379310 0.0161 24 0.396552 0.396552 0.396552 0.0161 25 0.413793 0.413793 0.413793 0.0161 26 0.431034 0.431034 0.431034 0.0161 27 0.448276 0.448276 0.448276 0.0161 28 0.465517 0.465517 0.465517 0.0161 29 0.482759 0.482759 0.482759 0.0161 30 0.500000 0.500000 0.500000 0.0161 31 0.125000 0.125000 0.125000 0.0161 32 0.125000 0.125000 0.375000 0.0161 33 0.125000 0.125000 0.625000 0.0161 34 0.125000 0.125000 0.875000 0.0161 35 0.125000 0.375000 0.125000 0.0161 36 0.125000 0.375000 0.375000 0.0161 37 0.125000 0.375000 0.625000 0.0161 38 0.125000 0.375000 0.875000 0.0161 39 0.125000 0.625000 0.125000 0.0161 40 0.125000 0.625000 0.375000 0.0161 41 0.125000 0.625000 0.625000 0.0161 42 0.125000 0.625000 0.875000 0.0161 43 0.125000 0.875000 0.125000 0.0161 44 0.125000 0.875000 0.375000 0.0161 45 0.125000 0.875000 0.625000 0.0161 46 0.125000 0.875000 0.875000 0.0161 47 0.375000 0.125000 0.125000 0.0161 48 0.375000 0.125000 0.375000 0.0161 49 0.375000 0.125000 0.625000 0.0161 50 0.375000 0.125000 0.875000 0.0161 51 0.375000 0.375000 0.125000 0.0161 52 0.375000 0.375000 0.375000 0.0161 53 0.375000 0.375000 0.625000 0.0161 54 0.375000 0.375000 0.875000 0.0161 55 0.375000 0.625000 0.125000 0.0161 56 0.375000 0.625000 0.375000 0.0161 57 0.375000 0.625000 0.625000 0.0161 58 0.375000 0.625000 0.875000 0.0161 59 0.375000 0.875000 0.125000 0.0161 60 0.375000 0.875000 0.375000 0.0161 61 0.375000 0.875000 0.625000 0.0161 62 0.375000 0.875000 0.875000 0.0161 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.130E+04 0.300 0.00 0.00 0.000 8.000 O s O s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example6.gin | tee ./example6.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * defect - perform defect calculation after bulk run * * regi_before - output region 1 at start of defect calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * Example of defect impurity calc : Li substituted into MgO * ******************************************************************************** Job Started at 16:43.49 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OMg Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 3 : Bulk Symmetry : Crystal family : Cubic Crystal class (Groth - 1921) : Cubic Hexakisoctahedral Space group (centrosymmetric) : F M 3 M Patterson group : F m -3 m Cartesian lattice vectors (Angstroms) : 0.000000 2.106000 2.106000 2.106000 0.000000 2.106000 2.106000 2.106000 0.000000 Primitive cell parameters : Full cell parameters : a = 2.9783 alpha = 60.0000 a = 4.2120 alpha = 90.0000 b = 2.9783 beta = 60.0000 b = 4.2120 beta = 90.0000 c = 2.9783 gamma = 60.0000 c = 4.2120 gamma = 90.0000 Initial volumes (Angstroms**3): Primitive cell = 18.681214 Full cell = 74.724856 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.500000 0.500000 0.500000 0.86902 1.000000 2 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 3 O s 0.500000 0.500000 0.500000 -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 Strain 1 Strain 3 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Li Core 3 6.94 1.000000 0.680 0.000 1.800 O Core 8 16.00 0.869020 0.730 0.000 1.360 Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 8.000 Li c O s Buckingham 816. 0.261 0.00 0.00 0.000 8.000 O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 10.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example7a.gin | tee ./example7a.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * transition - transition state search by rfo method * * bulk_noopt - do not optimise during bulk calculation * * property - calculate properties for final geometry * * defect - perform defect calculation after bulk run * * regi_before - output region 1 at start of defect calculation * * nodsym - symmetry not to be used in defect calculation * * conjugate - use conjugate gradients minimiser * * rfo - optimisation step to be determined by RFO method * ******************************************************************************** * Example of defect transition state calc : Magnesium vacancy migration * ******************************************************************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : RFO keyword cannot be used with conjugate gradients !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in outkey ******************************************* mpirun -np 16 gulp < ./example7b.gin | tee ./example7b.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * bulk_noopt - do not optimise during bulk calculation * * property - calculate properties for final geometry * * defect - perform defect calculation after bulk run * * regi_before - output region 1 at start of defect calculation * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * Example of defect transition state calc : Magnesium vacancy migration * ******************************************************************************** Job Started at 16:44.13 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = O4Mg4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.212000 0.000000 0.000000 0.000000 4.212000 0.000000 0.000000 0.000000 4.212000 Cell parameters (Angstroms/Degrees): a = 4.2120 alpha = 90.0000 b = 4.2120 beta = 90.0000 c = 4.2120 gamma = 90.0000 Initial cell volume = 74.724856 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.500000 0.500000 0.500000 0.86902 1.000000 2 O c 0.500000 0.000000 0.000000 0.86902 1.000000 3 O c 0.000000 0.500000 0.000000 0.86902 1.000000 4 O c 0.000000 0.000000 0.500000 0.86902 1.000000 5 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 6 Mg c 0.000000 0.500000 0.500000 2.00000 1.000000 7 Mg c 0.500000 0.000000 0.500000 2.00000 1.000000 8 Mg c 0.500000 0.500000 0.000000 2.00000 1.000000 9 O s 0.500000 0.500000 0.500000 -2.86902 1.000000 10 O s 0.500000 0.000000 0.000000 -2.86902 1.000000 11 O s 0.000000 0.500000 0.000000 -2.86902 1.000000 12 O s 0.000000 0.000000 0.500000 -2.86902 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 0.869020 0.730 0.000 1.360 Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 5.000 O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 5.000 O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example8.gin | tee ./example8.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * optimise - perform optimisation run * * bulk_noopt - do not optimise during bulk calculation * * property - calculate properties for final geometry * * defect - perform defect calculation after bulk run * * molecule - molecule option activated, Coulomb subtract within molecule * * conjugate - use conjugate gradients minimiser * ******************************************************************************** * Vacancy of SO4 2- in BaSO4 : example of molecular defect calculation * ******************************************************************************** Job Started at 16:44.25 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Ba4S4O16 Number of irreducible atoms/shells = 8 Total number atoms/shells = 40 Dimensionality = 3 : Bulk Symmetry : Crystal family : Orthorhombic Crystal class (Groth - 1921) : Orthorhombic Bipyramidal Space group (centrosymmetric) : P N M A Patterson group : P m m m Cartesian lattice vectors (Angstroms) : 8.849359 0.000000 0.000000 0.000000 5.511278 0.000000 0.000000 0.000000 7.122216 Cell parameters (Angstroms/Degrees): a = 8.8494 alpha = 90.0000 b = 5.5113 beta = 90.0000 c = 7.1222 gamma = 90.0000 Initial cell volume = 347.359573 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Ba c 0.184032 0.250000 0.158717 2.00000 1.000000 2 S c 0.442932 0.750000 0.185592 1.56000 1.000000 3 O c 0.597632 0.750000 0.101962 0.56000 1.000000 4 O c 0.318384 0.750000 0.040682 0.56000 1.000000 5 O c 0.424643 0.971129 0.309411 0.56000 1.000000 6 O s 0.598916 0.750000 0.101520 -1.45000 1.000000 7 O s 0.319567 0.750000 0.039854 -1.45000 1.000000 8 O s 0.425158 0.970631 0.308700 -1.45000 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 4 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : S c 5 O c 9 O c 13 O c 17 O c 24 : O s 25 O s 29 O s 33 O s 40 2 0 : S c 6 O c 10 O c 14 O c 18 O c 23 : O s 26 O s 30 O s 34 O s 39 3 0 : S c 7 O c 11 O c 15 O c 19 O c 22 : O s 27 O s 31 O s 35 O s 38 4 0 : S c 8 O c 12 O c 16 O c 20 O c 21 : O s 28 O s 32 O s 36 O s 37 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Ba Core 56 137.33 2.000000 0.222 0.000 2.000 S Core 16 32.07 1.560000 1.020 0.000 1.700 O Core 8 16.00 0.560000 0.730 0.000 1.360 O Shell 8 0.00 -1.450000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Ba c O s Buckingham 0.400E+04 0.291 0.00 0.00 0.000 8.000 O c O s Spring (c-s) 15.0 0.00 0.00 0.00 0.000 0.800 -------------------------------------------------------------------------------- Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- S c O s Morse 4.76 2.13 1.53 0.00 0.000 1.800 -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O s O s Buckingham 0.150E+06 0.198 28.0 0.00 2.700 16.000 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- S c O s O s 7.750 0.0000 0.0000 109.470 0.00 0.00 0.00 1.80 1.80 3.20 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok ******************************************* mpirun -np 16 gulp < ./example9.gin | tee ./example9.got ******************************************* ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.4.2 * Last modified = 20th June 2016 * ******************************************************************************** * fit - perform fitting run * * optimise - perform optimisation run after fitting * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * compare - compare initial and final structures * * conjugate - use conjugate gradients minimiser * ******************************************************************************** Job Started at 16:44.36 21st December 2016 Number of CPUs = 16 Host name = sharc-node044.shef.ac.uk Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = MgO Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 3 : Bulk Symmetry : Crystal family : Cubic Crystal class (Groth - 1921) : Cubic Hexakisoctahedral Space group (centrosymmetric) : F M 3 M Patterson group : F m -3 m Cartesian lattice vectors (Angstroms) : 0.000000 2.106000 2.106000 2.106000 0.000000 2.106000 2.106000 2.106000 0.000000 Primitive cell parameters : Full cell parameters : a = 2.9783 alpha = 60.0000 a = 4.2120 alpha = 90.0000 b = 2.9783 beta = 60.0000 b = 4.2120 beta = 90.0000 c = 2.9783 gamma = 60.0000 c = 4.2120 gamma = 90.0000 Initial volumes (Angstroms**3): Primitive cell = 18.681214 Full cell = 74.724856 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 O c 0.500000 0.500000 0.500000 0.80000 1.000000 3 O bs 0.500000 0.500000 0.500000 -2.80000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 2 Strain 1 Strain 3 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.800000 0.730 0.000 1.360 O BShell 8 0.00 -2.800000 0.730 1.125 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O s Buckingham 25.9 0.304 0.00 0.00 0.000 10.000 O c O s Spring (c-s) 45.2 0.00 0.00 0.00 0.000 0.800 O s O s BSM 315. 1.20 0.00 0.00 0.000 0.100 O s O s Buckingham 0.00 0.300 36.0 0.00 0.000 10.000 -------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : second derivatives unavailable in parallel !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in methodok