******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * School of Molecular and Life Sciences * * Curtin University, Western Australia * ******************************************************************************** * Version = 5.2.0 * Last modified = 28th July 2019 * ******************************************************************************** * single - perform a single point run * * md - perform molecular dynamics run * * conp - constant pressure calculation * ******************************************************************************** Job Started at 15:33.16 28th July 2019 Number of CPUs = 1 Host name = M-A0034725 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. 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 0.259238 * 0.740762 * 0.000000 * 0.86902 1.000000 14 O c 0.000000 * 0.259238 * 0.740762 * 0.86902 1.000000 15 O c 0.740762 * 0.000000 * 0.259238 * 0.86902 1.000000 16 O c 0.740762 * 0.259238 * 0.000000 * 0.86902 1.000000 17 O c 0.000000 * 0.740762 * 0.259238 * 0.86902 1.000000 18 O c 0.259238 * 0.000000 * 0.740762 * 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 0.259238 * 0.740762 * 0.000000 * -2.86902 1.000000 38 O s 0.000000 * 0.259238 * 0.740762 * -2.86902 1.000000 39 O s 0.740762 * 0.000000 * 0.259238 * -2.86902 1.000000 40 O s 0.740762 * 0.259238 * 0.000000 * -2.86902 1.000000 41 O s 0.000000 * 0.740762 * 0.259238 * -2.86902 1.000000 42 O s 0.259238 * 0.000000 * 0.740762 * -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 Analytic derivatives to be used 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 Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- Si c O s Buckingham Buckingham A 1283.9070 eV 0.000 12.000 Buckingham rho 0.32052000 Ang Buckingham C 10.661580 eV*Ang^6 -------------------------------------------------------------------------------- O s O s Buckingham Buckingham A 22764.000 eV 0.000 12.000 Buckingham rho 0.14900000 Ang Buckingham C 27.879000 eV*Ang^6 -------------------------------------------------------------------------------- O c O s Spring (c-s) Spring k 2 74.920000 eV*Ang^-2 0.000 0.800 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- General Three-body potentials : -------------------------------------------------------------------------------- Atoms Potential Parameter Value Units Cutoffs(Ang) 1 / 2 / 3 Min / Max -------------------------------------------------------------------------------- Si core Harmonic Three-body cnst 2.0972400 eV*rad^-2 0.000 1.900 O shel Three-body angl 109.47000 degrees 0.000 1.900 O shel Three-body k4 0.0000000 eV*rad^-4 0.000 3.600 Three-body k3 0.0000000 eV*rad^-3 -------------------------------------------------------------------------------- ******************************************************************************** * 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 0.10000D-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) = 295.534920 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) = 301.717738 297.421755 Pressure (GPa) = -1.006397 -1.237372 Cell parameter : a (A) = 9.198278 9.201126 Cell parameter : b (A) = 9.197763 9.200485 Cell parameter : c (A) = 9.198907 9.202570 Cell angle : alpha (o) = 94.759346 94.750335 Cell angle : beta (o) = 94.760336 94.755873 Cell angle : gamma (o) = 94.753521 94.736632 Cell volume : (A**3) = 769.738644 770.548978 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361738 1.347589 Potential energy (eV) = -1541.013443 -1541.215661 Total energy (eV) = -1539.651704 -1539.868072 Temperature (K) = 300.996156 297.868556 Pressure (GPa) = -0.351274 -1.126792 Cell parameter : a (A) = 9.197887 9.200722 Cell parameter : b (A) = 9.197329 9.200090 Cell parameter : c (A) = 9.198283 9.202034 Cell angle : alpha (o) = 94.760818 94.751646 Cell angle : beta (o) = 94.762194 94.756663 Cell angle : gamma (o) = 94.756679 94.739138 Cell volume : (A**3) = 769.609489 770.431542 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348343 1.347672 Potential energy (eV) = -1540.994683 -1541.191107 Total energy (eV) = -1539.646340 -1539.843435 Temperature (K) = 298.035342 297.887087 Pressure (GPa) = 0.340743 -0.963740 Cell parameter : a (A) = 9.197892 9.200407 Cell parameter : b (A) = 9.197020 9.199749 Cell parameter : c (A) = 9.198595 9.201652 Cell angle : alpha (o) = 94.762950 94.752902 Cell angle : beta (o) = 94.766356 94.757740 Cell angle : gamma (o) = 94.755691 94.740977 Cell volume : (A**3) = 769.603549 770.339543 ** Time : 0.05000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.339027 1.346808 Potential energy (eV) = -1540.721280 -1541.144125 Total energy (eV) = -1539.382253 -1539.797317 Temperature (K) = 295.976137 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) = 299.132853 297.826616 Pressure (GPa) = 0.904776 -0.631628 Cell parameter : a (A) = 9.198859 9.200072 Cell parameter : b (A) = 9.196994 9.199243 Cell parameter : c (A) = 9.200931 9.201402 Cell angle : alpha (o) = 94.768469 94.755471 Cell angle : beta (o) = 94.774414 94.760458 Cell angle : gamma (o) = 94.750781 94.742954 Cell volume : (A**3) = 769.867113 770.239168 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368853 1.349187 Potential energy (eV) = -1540.645938 -1541.047774 Total energy (eV) = -1539.277085 -1539.698587 Temperature (K) = 302.568855 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) = 298.008681 298.205409 Pressure (GPa) = 0.339761 -0.455776 Cell parameter : a (A) = 9.199937 9.200015 Cell parameter : b (A) = 9.196808 9.198882 Cell parameter : c (A) = 9.203039 9.201585 Cell angle : alpha (o) = 94.773911 94.758108 Cell angle : beta (o) = 94.777249 94.762963 Cell angle : gamma (o) = 94.749531 94.744003 Cell volume : (A**3) = 770.109446 770.211853 ** Time : 0.07000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340688 1.348511 Potential energy (eV) = -1540.416969 -1540.980119 Total energy (eV) = -1539.076281 -1539.631608 Temperature (K) = 296.343336 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) = 300.904740 298.550294 Pressure (GPa) = -1.437705 -0.523267 Cell parameter : a (A) = 9.199115 9.199959 Cell parameter : b (A) = 9.194784 9.198281 Cell parameter : c (A) = 9.202943 9.201911 Cell angle : alpha (o) = 94.779186 94.761798 Cell angle : beta (o) = 94.782048 94.766231 Cell angle : gamma (o) = 94.752143 94.745156 Cell volume : (A**3) = 769.847455 770.174199 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347899 1.350510 Potential energy (eV) = -1540.606422 -1540.908157 Total energy (eV) = -1539.258523 -1539.557647 Temperature (K) = 297.937129 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) = 302.425809 298.731536 Pressure (GPa) = -1.885548 -0.666770 Cell parameter : a (A) = 9.196787 9.199675 Cell parameter : b (A) = 9.191779 9.197651 Cell parameter : c (A) = 9.201121 9.201876 Cell angle : alpha (o) = 94.780246 94.763819 Cell angle : beta (o) = 94.782289 94.768016 Cell angle : gamma (o) = 94.758790 94.746520 Cell volume : (A**3) = 769.239072 770.088296 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368558 1.352391 Potential energy (eV) = -1540.953026 -1540.896176 Total energy (eV) = -1539.584468 -1539.543785 Temperature (K) = 302.503537 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) = 298.920750 298.929596 Pressure (GPa) = -1.458129 -0.764903 Cell parameter : a (A) = 9.194548 9.199213 Cell parameter : b (A) = 9.187775 9.196764 Cell parameter : c (A) = 9.199845 9.201697 Cell angle : alpha (o) = 94.783961 94.765718 Cell angle : beta (o) = 94.788384 94.769838 Cell angle : gamma (o) = 94.755209 94.747546 Cell volume : (A**3) = 768.602437 769.954723 ** Time : 0.10500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355570 1.352540 Potential energy (eV) = -1540.948875 -1540.904945 Total energy (eV) = -1539.593305 -1539.552405 Temperature (K) = 299.632709 298.963078 Pressure (GPa) = -0.949841 -0.773917 Cell parameter : a (A) = 9.193849 9.198958 Cell parameter : b (A) = 9.186221 9.196262 Cell parameter : c (A) = 9.199530 9.201594 Cell angle : alpha (o) = 94.786114 94.766689 Cell angle : beta (o) = 94.793430 94.770961 Cell angle : gamma (o) = 94.751675 94.747742 Cell volume : (A**3) = 768.383276 769.879892 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363603 1.353043 Potential energy (eV) = -1541.042121 -1540.911180 Total energy (eV) = -1539.678518 -1539.558137 Temperature (K) = 301.408344 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) = -1541.141786 -1540.921206 Total energy (eV) = -1539.783503 -1539.567936 Temperature (K) = 300.232610 299.124591 Pressure (GPa) = -0.033783 -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) = 768.232275 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) = 301.863349 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) = -1541.433179 -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) = 768.471106 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 299.197830 Pressure (GPa) = 0.697144 -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) = 302.145597 299.303107 Pressure (GPa) = 0.384215 -0.491683 Cell parameter : a (A) = 9.195142 9.197704 Cell parameter : b (A) = 9.186196 9.193734 Cell parameter : c (A) = 9.201791 9.201094 Cell angle : alpha (o) = 94.778845 94.770733 Cell angle : beta (o) = 94.793230 94.776010 Cell angle : gamma (o) = 94.734342 94.748001 Cell volume : (A**3) = 768.708540 769.510055 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363357 1.354398 Potential energy (eV) = -1541.431128 -1541.000843 Total energy (eV) = -1540.067771 -1539.646445 Temperature (K) = 301.353905 299.373824 Pressure (GPa) = -0.162626 -0.480320 Cell parameter : a (A) = 9.195507 9.197628 Cell parameter : b (A) = 9.185729 9.193458 Cell parameter : c (A) = 9.202163 9.201130 Cell angle : alpha (o) = 94.777449 94.770965 Cell angle : beta (o) = 94.795381 94.776678 Cell angle : gamma (o) = 94.730460 94.747396 Cell volume : (A**3) = 768.734686 769.483318 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.340316 1.353929 Potential energy (eV) = -1541.323770 -1541.011608 Total energy (eV) = -1539.983454 -1539.657678 Temperature (K) = 296.261136 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) = 301.328764 299.312764 Pressure (GPa) = -1.355107 -0.554993 Cell parameter : a (A) = 9.192674 9.197215 Cell parameter : b (A) = 9.183861 9.192399 Cell parameter : c (A) = 9.198780 9.201023 Cell angle : alpha (o) = 94.774499 94.771467 Cell angle : beta (o) = 94.783390 94.778050 Cell angle : gamma (o) = 94.742308 94.746369 Cell volume : (A**3) = 768.063205 769.350089 ** Time : 0.17000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356773 1.354200 Potential energy (eV) = -1541.158714 -1541.014312 Total energy (eV) = -1539.801941 -1539.660112 Temperature (K) = 299.898584 299.329994 Pressure (GPa) = -1.141701 -0.572410 Cell parameter : a (A) = 9.191595 9.197050 Cell parameter : b (A) = 9.182717 9.192114 Cell parameter : c (A) = 9.198220 9.200940 Cell angle : alpha (o) = 94.775078 94.771573 Cell angle : beta (o) = 94.784354 94.778235 Cell angle : gamma (o) = 94.737471 94.746108 Cell volume : (A**3) = 767.834642 769.305517 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356875 1.354277 Potential energy (eV) = -1541.155827 -1541.018355 Total energy (eV) = -1539.798952 -1539.664079 Temperature (K) = 299.921120 299.346884 Pressure (GPa) = -0.670589 -0.575336 Cell parameter : a (A) = 9.190947 9.196875 Cell parameter : b (A) = 9.181514 9.191811 Cell parameter : c (A) = 9.197988 9.200856 Cell angle : alpha (o) = 94.775233 94.771678 Cell angle : beta (o) = 94.785998 94.778457 Cell angle : gamma (o) = 94.730678 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) = 302.230761 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) = 767.765895 769.094019 ** Time : 0.20000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352722 1.354299 Potential energy (eV) = -1540.966655 -1541.054083 Total energy (eV) = -1539.613933 -1539.699784 Temperature (K) = 299.003234 299.351842 Pressure (GPa) = 0.690117 -0.454074 Cell parameter : a (A) = 9.191867 9.196176 Cell parameter : b (A) = 9.182655 9.190491 Cell parameter : c (A) = 9.197919 9.200487 Cell angle : alpha (o) = 94.758409 94.771049 Cell angle : beta (o) = 94.762383 94.777848 Cell angle : gamma (o) = 94.721252 94.742736 Cell volume : (A**3) = 767.894261 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) = 303.919737 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) = 768.029955 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) = 296.720543 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) = 767.996763 768.990296 ** Time : 0.22000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354448 1.354573 Potential energy (eV) = -1541.068201 -1541.070291 Total energy (eV) = -1539.713753 -1539.715719 Temperature (K) = 299.384796 299.412308 Pressure (GPa) = -0.969144 -0.436001 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) = -1539.750328 -1539.716488 Temperature (K) = 300.034785 299.426141 Pressure (GPa) = -1.619984 -0.462436 Cell parameter : a (A) = 9.190977 9.195691 Cell parameter : b (A) = 9.181854 9.189663 Cell parameter : c (A) = 9.196251 9.200151 Cell angle : alpha (o) = 94.747975 94.768705 Cell angle : beta (o) = 94.756339 94.775764 Cell angle : gamma (o) = 94.702549 94.739100 Cell volume : (A**3) = 767.656613 768.936030 ** Time : 0.23000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.341851 1.354357 Potential energy (eV) = -1540.984908 -1541.069249 Total energy (eV) = -1539.643058 -1539.714891 Temperature (K) = 296.600266 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) = 299.099000 299.272215 Pressure (GPa) = -2.258984 -0.572225 Cell parameter : a (A) = 9.185981 9.195200 Cell parameter : b (A) = 9.178346 9.189025 Cell parameter : c (A) = 9.191269 9.199711 Cell angle : alpha (o) = 94.748856 94.767453 Cell angle : beta (o) = 94.755902 94.774519 Cell angle : gamma (o) = 94.700854 94.736687 Cell volume : (A**3) = 766.532220 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) = 300.512120 299.345946 Pressure (GPa) = -1.430759 -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) = 300.153526 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) = 300.634094 299.386249 Pressure (GPa) = 0.046781 -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) = 302.660969 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 768.523849 ** 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 299.498592 Pressure (GPa) = 0.926373 -0.555972 Cell parameter : a (A) = 9.182858 9.193796 Cell parameter : b (A) = 9.176023 9.187611 Cell parameter : c (A) = 9.188122 9.198396 Cell angle : alpha (o) = 94.767649 94.766628 Cell angle : beta (o) = 94.767647 94.772881 Cell angle : gamma (o) = 94.705074 94.733208 Cell volume : (A**3) = 765.773013 768.472908 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350723 1.354886 Potential energy (eV) = -1541.188360 -1541.013435 Total energy (eV) = -1539.837637 -1539.658549 Temperature (K) = 298.561312 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) = 94.708060 94.732751 Cell volume : (A**3) = 765.947236 768.426987 ** Time : 0.28000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.352798 1.354849 Potential energy (eV) = -1541.052842 -1541.014138 Total energy (eV) = -1539.700044 -1539.659290 Temperature (K) = 299.020065 299.473309 Pressure (GPa) = 0.842465 -0.502763 Cell parameter : a (A) = 9.184151 9.193441 Cell parameter : b (A) = 9.178316 9.187255 Cell parameter : c (A) = 9.188743 9.198048 Cell angle : alpha (o) = 94.766138 94.766627 Cell angle : beta (o) = 94.766831 94.772691 Cell angle : gamma (o) = 94.713195 94.732402 Cell volume : (A**3) = 766.116981 768.385737 ** Time : 0.28500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366517 1.355053 Potential energy (eV) = -1541.147532 -1541.016479 Total energy (eV) = -1539.781014 -1539.661425 Temperature (K) = 302.052586 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 768.348024 ** 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) = 300.040532 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) = -0.413621 -0.477113 Cell parameter : a (A) = 9.184241 9.192978 Cell parameter : b (A) = 9.180281 9.186890 Cell parameter : c (A) = 9.188392 9.197565 Cell angle : alpha (o) = 94.769949 94.766682 Cell angle : beta (o) = 94.769793 94.772398 Cell angle : gamma (o) = 94.721951 94.731810 Cell volume : (A**3) = 766.240324 768.277185 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356565 1.354951 Potential energy (eV) = -1541.021800 -1541.023668 Total energy (eV) = -1539.665235 -1539.668717 Temperature (K) = 299.852795 299.495990 Pressure (GPa) = -0.767792 -0.482020 Cell parameter : a (A) = 9.184122 9.192831 Cell parameter : b (A) = 9.179583 9.186768 Cell parameter : c (A) = 9.188122 9.197407 Cell angle : alpha (o) = 94.773262 94.766791 Cell angle : beta (o) = 94.776395 94.772465 Cell angle : gamma (o) = 94.721210 94.731633 Cell volume : (A**3) = 766.138317 768.241537 ** Time : 0.30500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.366054 1.355133 Potential energy (eV) = -1541.170220 -1541.026070 Total energy (eV) = -1539.804167 -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) = -1541.123350 -1541.031383 Total energy (eV) = -1539.776528 -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) = 298.712574 299.491358 Pressure (GPa) = -0.665475 -0.512028 Cell parameter : a (A) = 9.182445 9.192236 Cell parameter : b (A) = 9.176853 9.186190 Cell parameter : c (A) = 9.184351 9.196690 Cell angle : alpha (o) = 94.771927 94.767257 Cell angle : beta (o) = 94.783374 94.773211 Cell angle : gamma (o) = 94.728162 94.731231 Cell volume : (A**3) = 765.440928 768.082672 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358051 1.354978 Potential energy (eV) = -1540.943319 -1541.029128 Total energy (eV) = -1539.585268 -1539.674149 Temperature (K) = 300.181181 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) = 301.369386 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) = 300.439695 299.543839 Pressure (GPa) = 0.567977 -0.478979 Cell parameter : a (A) = 9.181888 9.191768 Cell parameter : b (A) = 9.177158 9.185780 Cell parameter : c (A) = 9.184441 9.196126 Cell angle : alpha (o) = 94.769273 94.767376 Cell angle : beta (o) = 94.783637 94.773632 Cell angle : gamma (o) = 94.716909 94.730792 Cell volume : (A**3) = 765.444148 767.962167 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348334 1.355067 Potential energy (eV) = -1541.108419 -1541.032481 Total energy (eV) = -1539.760085 -1539.677414 Temperature (K) = 298.033300 299.521625 Pressure (GPa) = 0.754690 -0.460766 Cell parameter : a (A) = 9.182579 9.191633 Cell parameter : b (A) = 9.177283 9.185655 Cell parameter : c (A) = 9.184980 9.195962 Cell angle : alpha (o) = 94.768055 94.767386 Cell angle : beta (o) = 94.784172 94.773787 Cell angle : gamma (o) = 94.715194 94.730562 Cell volume : (A**3) = 765.559898 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) = -1539.588532 -1539.676126 Temperature (K) = 298.760014 299.510587 Pressure (GPa) = 0.919668 -0.440672 Cell parameter : a (A) = 9.183566 9.191516 Cell parameter : b (A) = 9.177596 9.185539 Cell parameter : c (A) = 9.185400 9.195809 Cell angle : alpha (o) = 94.765584 94.767360 Cell angle : beta (o) = 94.782557 94.773914 Cell angle : gamma (o) = 94.716252 94.730355 Cell volume : (A**3) = 765.707177 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) = 302.999862 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) = 298.171270 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) = 766.173818 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) = -1541.124785 -1541.048263 Total energy (eV) = -1539.778711 -1539.693069 Temperature (K) = 297.533855 299.549656 Pressure (GPa) = -0.623560 -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) = 298.255861 299.532853 Pressure (GPa) = -0.540117 -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) = -1541.035274 -1541.044666 Total energy (eV) = -1539.667377 -1539.689345 Temperature (K) = 302.357407 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) = 301.363440 299.599937 Pressure (GPa) = 0.176993 -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) = 298.385776 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) = 765.955867 767.622717 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353204 1.355327 Potential energy (eV) = -1541.123948 -1541.050717 Total energy (eV) = -1539.770745 -1539.695389 Temperature (K) = 299.109706 299.579152 Pressure (GPa) = 0.599306 -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) = 300.577031 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) = 297.778752 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) = 766.247599 767.570133 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338170 1.355083 Potential energy (eV) = -1540.811321 -1541.049986 Total energy (eV) = -1539.473150 -1539.694904 Temperature (K) = 295.786729 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) = 766.301733 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) = 300.135572 299.532193 Pressure (GPa) = -0.302574 -0.323233 Cell parameter : a (A) = 9.186312 9.190409 Cell parameter : b (A) = 9.179174 9.184408 Cell parameter : c (A) = 9.187559 9.193779 Cell angle : alpha (o) = 94.754199 94.765827 Cell angle : beta (o) = 94.750309 94.772238 Cell angle : gamma (o) = 94.722610 94.731639 Cell volume : (A**3) = 766.293511 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) = 301.546185 299.555342 Pressure (GPa) = -0.760089 -0.328293 Cell parameter : a (A) = 9.186063 9.190359 Cell parameter : b (A) = 9.178308 9.184337 Cell parameter : c (A) = 9.187463 9.193706 Cell angle : alpha (o) = 94.753064 94.765681 Cell angle : beta (o) = 94.747769 94.771957 Cell angle : gamma (o) = 94.719050 94.731494 Cell volume : (A**3) = 766.201261 767.525146 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349686 1.355157 Potential energy (eV) = -1540.797640 -1541.039298 Total energy (eV) = -1539.447954 -1539.684141 Temperature (K) = 298.332216 299.541443 Pressure (GPa) = -0.972180 -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) = 1.353992 1.355144 Potential energy (eV) = -1540.669899 -1541.035147 Total energy (eV) = -1539.315907 -1539.680004 Temperature (K) = 299.283864 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) = 302.305659 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) = -1540.992763 -1541.032028 Total energy (eV) = -1539.631248 -1539.676676 Temperature (K) = 300.946799 299.584432 Pressure (GPa) = -1.115964 -0.359043 Cell parameter : a (A) = 9.182414 9.190078 Cell parameter : b (A) = 9.176072 9.184012 Cell parameter : c (A) = 9.184801 9.193356 Cell angle : alpha (o) = 94.754611 94.765174 Cell angle : beta (o) = 94.731234 94.770400 Cell angle : gamma (o) = 94.717495 94.730947 Cell volume : (A**3) = 765.508532 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) = 298.865808 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) = 298.974029 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) = 765.143843 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) = 301.395130 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) = 301.004086 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) = 299.939323 299.626703 Pressure (GPa) = 0.938357 -0.333943 Cell parameter : a (A) = 9.181365 9.189437 Cell parameter : b (A) = 9.173652 9.183250 Cell parameter : c (A) = 9.185472 9.192702 Cell angle : alpha (o) = 94.754797 94.764250 Cell angle : beta (o) = 94.731448 94.767432 Cell angle : gamma (o) = 94.697247 94.729087 Cell volume : (A**3) = 765.299141 767.283814 ** Time : 0.49500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369066 1.355679 Potential energy (eV) = -1541.418802 -1541.043717 Total energy (eV) = -1540.049736 -1539.688038 Temperature (K) = 302.616004 299.656898 Pressure (GPa) = 0.866987 -0.321742 Cell parameter : a (A) = 9.181782 9.189360 Cell parameter : b (A) = 9.174136 9.183158 Cell parameter : c (A) = 9.186599 9.192641 Cell angle : alpha (o) = 94.758818 94.764195 Cell angle : beta (o) = 94.736097 94.767115 Cell angle : gamma (o) = 94.692999 94.728723 Cell volume : (A**3) = 765.462825 767.265420 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350337 1.355626 Potential energy (eV) = -1541.523079 -1541.048511 Total energy (eV) = -1540.172742 -1539.692885 Temperature (K) = 298.476054 299.645090 Pressure (GPa) = 0.668876 -0.311778 Cell parameter : a (A) = 9.182304 9.189289 Cell parameter : b (A) = 9.174477 9.183071 Cell parameter : c (A) = 9.187464 9.192589 Cell angle : alpha (o) = 94.761855 94.764172 Cell angle : beta (o) = 94.740391 94.766848 Cell angle : gamma (o) = 94.690690 94.728342 Cell volume : (A**3) = 765.600724 767.248773 ** Time : 0.50500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.331241 1.355384 Potential energy (eV) = -1541.168790 -1541.049702 Total energy (eV) = -1539.837550 -1539.694317 Temperature (K) = 294.255070 299.591723 Pressure (GPa) = 0.465196 -0.304044 Cell parameter : a (A) = 9.182823 9.189225 Cell parameter : b (A) = 9.174761 9.182989 Cell parameter : c (A) = 9.187971 9.192543 Cell angle : alpha (o) = 94.763068 94.764161 Cell angle : beta (o) = 94.743555 94.766617 Cell angle : gamma (o) = 94.691771 94.727980 Cell volume : (A**3) = 765.703250 767.233471 ** Time : 0.51000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353226 1.355363 Potential energy (eV) = -1540.824815 -1541.047497 Total energy (eV) = -1539.471589 -1539.692134 Temperature (K) = 299.114616 299.587046 Pressure (GPa) = 0.141241 -0.299655 Cell parameter : a (A) = 9.183196 9.189166 Cell parameter : b (A) = 9.174963 9.182910 Cell parameter : c (A) = 9.188185 9.192500 Cell angle : alpha (o) = 94.762461 94.764144 Cell angle : beta (o) = 94.745521 94.766410 Cell angle : gamma (o) = 94.695564 94.727662 Cell volume : (A**3) = 765.762807 767.219053 ** Time : 0.51500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.375249 1.355556 Potential energy (eV) = -1541.067460 -1541.047691 Total energy (eV) = -1539.692212 -1539.692135 Temperature (K) = 303.982473 299.629720 Pressure (GPa) = -0.340452 -0.300056 Cell parameter : a (A) = 9.183274 9.189109 Cell parameter : b (A) = 9.174859 9.182832 Cell parameter : c (A) = 9.188126 9.192458 Cell angle : alpha (o) = 94.761302 94.764116 Cell angle : beta (o) = 94.746823 94.766220 Cell angle : gamma (o) = 94.700195 94.727396 Cell volume : (A**3) = 765.750016 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) = 765.657072 767.189908 ** Time : 0.52500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350090 1.355531 Potential energy (eV) = -1541.215992 -1541.051741 Total energy (eV) = -1539.865902 -1539.696210 Temperature (K) = 298.421468 299.624108 Pressure (GPa) = -0.892623 -0.309711 Cell parameter : a (A) = 9.182591 9.188989 Cell parameter : b (A) = 9.173518 9.182662 Cell parameter : c (A) = 9.187463 9.192366 Cell angle : alpha (o) = 94.762747 94.764076 Cell angle : beta (o) = 94.750128 94.765895 Cell angle : gamma (o) = 94.704509 94.726951 Cell volume : (A**3) = 765.514833 767.173955 ** Time : 0.53000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359821 1.355571 Potential energy (eV) = -1541.193475 -1541.053078 Total energy (eV) = -1539.833654 -1539.697507 Temperature (K) = 300.572420 299.633054 Pressure (GPa) = -1.000300 -0.316293 Cell parameter : a (A) = 9.181922 9.188922 Cell parameter : b (A) = 9.172727 9.182569 Cell parameter : c (A) = 9.186984 9.192316 Cell angle : alpha (o) = 94.765446 94.764089 Cell angle : beta (o) = 94.752397 94.765768 Cell angle : gamma (o) = 94.703875 94.726733 Cell volume : (A**3) = 765.347849 767.156728 ** 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) = 299.748765 299.634135 Pressure (GPa) = -1.018730 -0.322932 Cell parameter : a (A) = 9.181068 9.188849 Cell parameter : b (A) = 9.172116 9.182471 Cell parameter : c (A) = 9.186345 9.192260 Cell angle : alpha (o) = 94.768005 94.764125 Cell angle : beta (o) = 94.754158 94.765660 Cell angle : gamma (o) = 94.703635 94.726517 Cell volume : (A**3) = 765.167430 767.138136 ** Time : 0.54000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350136 1.355526 Potential energy (eV) = -1541.169797 -1541.056032 Total energy (eV) = -1539.819661 -1539.700506 Temperature (K) = 298.431756 299.623002 Pressure (GPa) = -0.880061 -0.328162 Cell parameter : a (A) = 9.180218 9.188769 Cell parameter : b (A) = 9.171711 9.182371 Cell parameter : c (A) = 9.185579 9.192198 Cell angle : alpha (o) = 94.768987 94.764170 Cell angle : beta (o) = 94.754221 94.765554 Cell angle : gamma (o) = 94.704633 94.726314 Cell volume : (A**3) = 764.996568 767.118307 ** Time : 0.54500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.355290 1.355524 Potential energy (eV) = -1541.096921 -1541.056407 Total energy (eV) = -1539.741631 -1539.700883 Temperature (K) = 299.570890 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) = 764.856601 767.097557 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348616 1.355461 Potential energy (eV) = -1541.038707 -1541.056246 Total energy (eV) = -1539.690091 -1539.700785 Temperature (K) = 298.095719 299.608644 Pressure (GPa) = -0.520485 -0.333306 Cell parameter : a (A) = 9.179273 9.188599 Cell parameter : b (A) = 9.170989 9.182168 Cell parameter : c (A) = 9.184146 9.192058 Cell angle : alpha (o) = 94.764476 94.764205 Cell angle : beta (o) = 94.748832 94.765280 Cell angle : gamma (o) = 94.706605 94.725950 Cell volume : (A**3) = 764.748062 767.076198 ** Time : 0.55500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.341872 1.355338 Potential energy (eV) = -1540.783643 -1541.053790 Total energy (eV) = -1539.441771 -1539.698452 Temperature (K) = 296.604986 299.581584 Pressure (GPa) = -0.295526 -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) = 764.673006 767.054548 ** Time : 0.56000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358636 1.355368 Potential energy (eV) = -1540.652742 -1541.050209 Total energy (eV) = -1539.294105 -1539.694842 Temperature (K) = 300.310574 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) = 764.640633 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) = 300.820154 299.598996 Pressure (GPa) = 0.091906 -0.326817 Cell parameter : a (A) = 9.179662 9.188356 Cell parameter : b (A) = 9.170388 9.181856 Cell parameter : c (A) = 9.182940 9.191824 Cell angle : alpha (o) = 94.755099 94.764030 Cell angle : beta (o) = 94.743538 94.764729 Cell angle : gamma (o) = 94.710202 94.725489 Cell volume : (A**3) = 764.643416 767.011848 ** Time : 0.57000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353271 1.355398 Potential energy (eV) = -1540.772181 -1541.045342 Total energy (eV) = -1539.418910 -1539.689944 Temperature (K) = 299.124610 299.594835 Pressure (GPa) = 0.216540 -0.322039 Cell parameter : a (A) = 9.179749 9.188281 Cell parameter : b (A) = 9.170813 9.181759 Cell parameter : c (A) = 9.182736 9.191745 Cell angle : alpha (o) = 94.754336 94.763945 Cell angle : beta (o) = 94.743074 94.764539 Cell angle : gamma (o) = 94.711277 94.725364 Cell volume : (A**3) = 764.669348 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) = 300.779296 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) = 764.717383 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) = 301.504543 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) = 764.834817 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) = 299.982565 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) = 300.094159 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) = 300.458173 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 766.867029 ** 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) = 299.587772 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) = 298.003806 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) = 764.922275 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) = 300.698967 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) = 302.411434 299.657616 Pressure (GPa) = 0.323932 -0.276633 Cell parameter : a (A) = 9.180510 9.187556 Cell parameter : b (A) = 9.175400 9.181017 Cell parameter : c (A) = 9.182545 9.190969 Cell angle : alpha (o) = 94.772039 94.763901 Cell angle : beta (o) = 94.764374 94.763771 Cell angle : gamma (o) = 94.724783 94.724760 Cell volume : (A**3) = 765.035210 766.805952 ** Time : 0.63000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351979 1.355653 Potential energy (eV) = -1541.255787 -1541.045259 Total energy (eV) = -1539.903807 -1539.689606 Temperature (K) = 298.839035 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) = -1539.729500 -1539.689920 Temperature (K) = 298.042856 299.638456 Pressure (GPa) = 0.391507 -0.266620 Cell parameter : a (A) = 9.181119 9.187452 Cell parameter : b (A) = 9.176395 9.180940 Cell parameter : c (A) = 9.182292 9.190834 Cell angle : alpha (o) = 94.769488 94.764000 Cell angle : beta (o) = 94.758365 94.763717 Cell angle : gamma (o) = 94.729111 94.724800 Cell volume : (A**3) = 765.153078 766.779432 ** 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) = 300.587207 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) = 765.276491 766.755711 ** 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) = 0.199151 -0.254249 Cell parameter : a (A) = 9.181913 9.187320 Cell parameter : b (A) = 9.177785 9.180859 Cell parameter : c (A) = 9.182108 9.190633 Cell angle : alpha (o) = 94.770947 94.764138 Cell angle : beta (o) = 94.754226 94.763498 Cell angle : gamma (o) = 94.736622 94.725053 Cell volume : (A**3) = 765.313977 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) = 0.206854 -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) = 765.350294 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) = 0.142707 -0.247726 Cell parameter : a (A) = 9.181990 9.187239 Cell parameter : b (A) = 9.178569 9.180821 Cell parameter : c (A) = 9.181974 9.190502 Cell angle : alpha (o) = 94.769426 94.764230 Cell angle : beta (o) = 94.751394 94.763336 Cell angle : gamma (o) = 94.734378 94.725201 Cell volume : (A**3) = 765.382700 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) = 301.392580 299.661776 Pressure (GPa) = 0.098419 -0.245117 Cell parameter : a (A) = 9.181959 9.187200 Cell parameter : b (A) = 9.178960 9.180807 Cell parameter : c (A) = 9.181730 9.190436 Cell angle : alpha (o) = 94.766332 94.764246 Cell angle : beta (o) = 94.745773 94.763204 Cell angle : gamma (o) = 94.734386 94.725270 Cell volume : (A**3) = 765.402986 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) = 300.009210 299.664369 Pressure (GPa) = 0.155103 -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) = 765.423796 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) = 300.378914 299.669662 Pressure (GPa) = 0.228019 -0.238631 Cell parameter : a (A) = 9.182382 9.187126 Cell parameter : b (A) = 9.179335 9.180784 Cell parameter : c (A) = 9.181323 9.190302 Cell angle : alpha (o) = 94.757261 94.764178 Cell angle : beta (o) = 94.734114 94.762811 Cell angle : gamma (o) = 94.737068 94.725433 Cell volume : (A**3) = 765.457535 766.694948 ** Time : 0.68000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.357738 1.355752 Potential energy (eV) = -1541.314649 -1541.053026 Total energy (eV) = -1539.956912 -1539.697275 Temperature (K) = 300.111894 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) = 765.501097 766.686170 ** 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) = 299.650920 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) = 765.551493 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) = 298.431173 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) = 765.612349 766.670166 ** Time : 0.69500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348734 1.355660 Potential energy (eV) = -1541.096440 -1541.056728 Total energy (eV) = -1539.747705 -1539.701068 Temperature (K) = 298.121863 299.652663 Pressure (GPa) = 0.392651 -0.221979 Cell parameter : a (A) = 9.182951 9.187005 Cell parameter : b (A) = 9.179801 9.180744 Cell parameter : c (A) = 9.182864 9.190068 Cell angle : alpha (o) = 94.754985 94.763865 Cell angle : beta (o) = 94.732369 94.761936 Cell angle : gamma (o) = 94.733431 94.725712 Cell volume : (A**3) = 765.681693 766.663055 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.361623 1.355703 Potential energy (eV) = -1541.067979 -1541.056808 Total energy (eV) = -1539.706356 -1539.701106 Temperature (K) = 300.970663 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) = 765.745371 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) = -1539.870379 -1539.702306 Temperature (K) = 301.305087 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 94.725825 Cell volume : (A**3) = 765.786381 766.650329 ** Time : 0.71000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348751 1.355706 Potential energy (eV) = -1541.226076 -1541.059245 Total energy (eV) = -1539.877325 -1539.703539 Temperature (K) = 298.125601 299.662828 Pressure (GPa) = 0.025268 -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) = 765.802460 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) = -1539.657745 -1539.703218 Temperature (K) = 297.197303 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) = 765.796545 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) = 298.747928 299.639353 Pressure (GPa) = -0.347237 -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) = 765.758461 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) = 298.477210 299.631338 Pressure (GPa) = -0.602816 -0.216895 Cell parameter : a (A) = 9.182768 9.186839 Cell parameter : b (A) = 9.179618 9.180731 Cell parameter : c (A) = 9.182863 9.189773 Cell angle : alpha (o) = 94.749656 94.763376 Cell angle : beta (o) = 94.724963 94.760361 Cell angle : gamma (o) = 94.725396 94.725905 Cell volume : (A**3) = 765.676400 766.625726 ** Time : 0.73000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347752 1.355510 Potential energy (eV) = -1540.595363 -1541.052102 Total energy (eV) = -1539.247611 -1539.696592 Temperature (K) = 297.904698 299.619511 Pressure (GPa) = -0.827953 -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) = 765.551395 766.618367 ** Time : 0.73500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360412 1.355543 Potential energy (eV) = -1540.536296 -1541.048593 Total energy (eV) = -1539.175883 -1539.693050 Temperature (K) = 300.703129 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) = 765.388907 766.610004 ** 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) = 302.178330 299.644123 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) = 765.199150 766.600471 ** 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) = 765.008886 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) = 300.536796 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) = 764.844898 766.578156 ** Time : 0.75500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362836 1.355712 Potential energy (eV) = -1541.010397 -1541.043887 Total energy (eV) = -1539.647561 -1539.688175 Temperature (K) = 301.238857 299.664188 Pressure (GPa) = -0.699967 -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) = 764.709840 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) = -1539.720416 -1539.688387 Temperature (K) = 299.740451 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) = 764.593376 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) = 299.595022 299.664235 Pressure (GPa) = -0.569663 -0.249565 Cell parameter : a (A) = 9.177403 9.186446 Cell parameter : b (A) = 9.174966 9.180550 Cell parameter : c (A) = 9.178654 9.189276 Cell angle : alpha (o) = 94.754291 94.762967 Cell angle : beta (o) = 94.720860 94.758333 Cell angle : gamma (o) = 94.725807 94.725889 Cell volume : (A**3) = 764.489491 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) = 299.266178 299.661650 Pressure (GPa) = -0.592438 -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) = 764.387757 766.525350 ** Time : 0.77500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345941 1.355638 Potential energy (eV) = -1540.905097 -1541.043198 Total energy (eV) = -1539.559156 -1539.687561 Temperature (K) = 297.504496 299.647733 Pressure (GPa) = -0.566082 -0.253886 Cell parameter : a (A) = 9.176796 9.186324 Cell parameter : b (A) = 9.173588 9.180465 Cell parameter : c (A) = 9.178281 9.189135 Cell angle : alpha (o) = 94.759593 94.762905 Cell angle : beta (o) = 94.728075 94.757917 Cell angle : gamma (o) = 94.721179 94.725850 Cell volume : (A**3) = 764.283476 766.510886 ** Time : 0.78000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.349432 1.355598 Potential energy (eV) = -1540.704354 -1541.041026 Total energy (eV) = -1539.354922 -1539.685429 Temperature (K) = 298.275992 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) = 764.195577 766.496045 ** 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) = 301.505391 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) = 764.143535 766.481061 ** 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) = 301.286720 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 766.466146 ** Time : 0.79500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.356649 1.355705 Potential energy (eV) = -1540.957244 -1541.037653 Total energy (eV) = -1539.600594 -1539.681948 Temperature (K) = 299.871287 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 766.451492 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.364528 1.355760 Potential energy (eV) = -1541.031725 -1541.037616 Total energy (eV) = -1539.667197 -1539.681856 Temperature (K) = 301.612863 299.674693 Pressure (GPa) = 0.397189 -0.246086 Cell parameter : a (A) = 9.176670 9.186010 Cell parameter : b (A) = 9.172150 9.180212 Cell parameter : c (A) = 9.178824 9.188803 Cell angle : alpha (o) = 94.762412 94.762855 Cell angle : beta (o) = 94.734491 94.757138 Cell angle : gamma (o) = 94.722034 94.725605 Cell volume : (A**3) = 764.186232 766.437334 ** 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) = 94.724832 94.725600 Cell volume : (A**3) = 764.264944 766.423841 ** Time : 0.81000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363909 1.355892 Potential energy (eV) = -1541.480632 -1541.041760 Total energy (eV) = -1540.116724 -1539.685867 Temperature (K) = 301.475922 299.704000 Pressure (GPa) = 0.432027 -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) = 764.345846 766.411014 ** 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) = 299.956607 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 766.398795 ** 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) = 764.491197 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) = -1540.156994 -1539.694851 Temperature (K) = 299.648842 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) = 299.303065 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) = 764.588981 766.365289 ** Time : 0.83500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.350864 1.355850 Potential energy (eV) = -1541.407756 -1541.055481 Total energy (eV) = -1540.056892 -1539.699631 Temperature (K) = 298.592538 299.694594 Pressure (GPa) = -0.046625 -0.223446 Cell parameter : a (A) = 9.179165 9.185688 Cell parameter : b (A) = 9.173996 9.179918 Cell parameter : c (A) = 9.179806 9.188428 Cell angle : alpha (o) = 94.768531 94.763159 Cell angle : beta (o) = 94.740070 94.756515 Cell angle : gamma (o) = 94.741045 94.725947 Cell volume : (A**3) = 764.592200 766.354672 ** Time : 0.84000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.347678 1.355801 Potential energy (eV) = -1541.258459 -1541.056689 Total energy (eV) = -1539.910781 -1539.700888 Temperature (K) = 297.888382 299.683843 Pressure (GPa) = -0.101097 -0.222722 Cell parameter : a (A) = 9.179310 9.185650 Cell parameter : b (A) = 9.173845 9.179882 Cell parameter : c (A) = 9.179617 9.188376 Cell angle : alpha (o) = 94.766996 94.763182 Cell angle : beta (o) = 94.739024 94.756411 Cell angle : gamma (o) = 94.740935 94.726037 Cell volume : (A**3) = 764.579213 766.344104 ** 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) = 299.135815 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 766.333524 ** 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) = 299.791133 299.681250 Pressure (GPa) = -0.260630 -0.222702 Cell parameter : a (A) = 9.179118 9.185575 Cell parameter : b (A) = 9.173518 9.179808 Cell parameter : c (A) = 9.179482 9.188272 Cell angle : alpha (o) = 94.769646 94.763244 Cell angle : beta (o) = 94.740589 94.756220 Cell angle : gamma (o) = 94.742971 94.726224 Cell volume : (A**3) = 764.517027 766.322838 ** Time : 0.85500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348900 1.355749 Potential energy (eV) = -1541.042764 -1541.057390 Total energy (eV) = -1539.693864 -1539.701641 Temperature (K) = 298.158341 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) = 1.354754 1.355743 Potential energy (eV) = -1540.925165 -1541.056621 Total energy (eV) = -1539.570410 -1539.700878 Temperature (K) = 299.452515 299.671066 Pressure (GPa) = -0.090114 -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) = 302.328329 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 766.290363 ** Time : 0.87000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362656 1.355852 Potential energy (eV) = -1541.259670 -1541.057714 Total energy (eV) = -1539.897013 -1539.701862 Temperature (K) = 301.199105 299.695120 Pressure (GPa) = -0.079028 -0.220176 Cell parameter : a (A) = 9.178727 9.185416 Cell parameter : b (A) = 9.175072 9.179684 Cell parameter : c (A) = 9.177385 9.188043 Cell angle : alpha (o) = 94.775024 94.763505 Cell angle : beta (o) = 94.730135 94.755726 Cell angle : gamma (o) = 94.764107 94.726925 Cell volume : (A**3) = 764.419782 766.279612 ** Time : 0.87500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348525 1.355810 Potential energy (eV) = -1541.227357 -1541.058684 Total energy (eV) = -1539.878832 -1539.702873 Temperature (K) = 298.075530 299.685865 Pressure (GPa) = 0.018313 -0.218816 Cell parameter : a (A) = 9.178830 9.185379 Cell parameter : b (A) = 9.175234 9.179659 Cell parameter : c (A) = 9.177007 9.187980 Cell angle : alpha (o) = 94.773751 94.763563 Cell angle : beta (o) = 94.729208 94.755575 Cell angle : gamma (o) = 94.765189 94.727143 Cell volume : (A**3) = 764.411628 766.268938 ** Time : 0.88000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353446 1.355797 Potential energy (eV) = -1541.085210 -1541.058834 Total energy (eV) = -1539.731764 -1539.703037 Temperature (K) = 299.163319 299.682896 Pressure (GPa) = 0.187809 -0.216501 Cell parameter : a (A) = 9.178854 9.185341 Cell parameter : b (A) = 9.175371 9.179634 Cell parameter : c (A) = 9.177032 9.187917 Cell angle : alpha (o) = 94.772838 94.763616 Cell angle : beta (o) = 94.729809 94.755429 Cell angle : gamma (o) = 94.764533 94.727356 Cell volume : (A**3) = 764.428341 766.258480 ** Time : 0.88500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360562 1.355824 Potential energy (eV) = -1541.130033 -1541.059237 Total energy (eV) = -1539.769470 -1539.703413 Temperature (K) = 300.736252 299.688847 Pressure (GPa) = 0.310168 -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 766.248388 ** 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) = 0.387438 -0.210120 Cell parameter : a (A) = 9.178703 9.185267 Cell parameter : b (A) = 9.176043 9.179592 Cell parameter : c (A) = 9.177809 9.187802 Cell angle : alpha (o) = 94.776166 94.763742 Cell angle : beta (o) = 94.732009 94.755160 Cell angle : gamma (o) = 94.761556 94.727748 Cell volume : (A**3) = 764.533452 766.238753 ** Time : 0.89500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351917 1.355788 Potential energy (eV) = -1541.058240 -1541.059725 Total energy (eV) = -1539.706322 -1539.703937 Temperature (K) = 298.825415 299.680935 Pressure (GPa) = 0.397872 -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) = 764.604205 766.229622 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.351727 1.355765 Potential energy (eV) = -1540.978436 -1541.059273 Total energy (eV) = -1539.626708 -1539.703508 Temperature (K) = 298.783430 299.675949 Pressure (GPa) = 0.291307 -0.203920 Cell parameter : a (A) = 9.178883 9.185196 Cell parameter : b (A) = 9.177330 9.179563 Cell parameter : c (A) = 9.178007 9.187693 Cell angle : alpha (o) = 94.782668 94.763937 Cell angle : beta (o) = 94.730520 94.754894 Cell angle : gamma (o) = 94.760395 94.728113 Cell volume : (A**3) = 764.667393 766.220943 ** Time : 0.90500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.348535 1.355725 Potential energy (eV) = -1540.850105 -1541.058118 Total energy (eV) = -1539.501570 -1539.702392 Temperature (K) = 298.077682 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) = 764.707165 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) = 298.601192 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) = 764.725499 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) = 299.807342 299.662060 Pressure (GPa) = -0.049941 -0.199716 Cell parameter : a (A) = 9.178887 9.185093 Cell parameter : b (A) = 9.178209 9.179538 Cell parameter : c (A) = 9.177625 9.187529 Cell angle : alpha (o) = 94.775802 94.764186 Cell angle : beta (o) = 94.726770 94.754448 Cell angle : gamma (o) = 94.755810 94.728598 Cell volume : (A**3) = 764.727640 766.196339 ** 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) = 299.987178 299.663827 Pressure (GPa) = -0.216592 -0.199813 Cell parameter : a (A) = 9.178668 9.185058 Cell parameter : b (A) = 9.178164 9.179530 Cell parameter : c (A) = 9.177569 9.187475 Cell angle : alpha (o) = 94.774424 94.764241 Cell angle : beta (o) = 94.726225 94.754294 Cell angle : gamma (o) = 94.753462 94.728733 Cell volume : (A**3) = 764.706279 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) = 299.358777 299.662178 Pressure (GPa) = -0.386738 -0.200837 Cell parameter : a (A) = 9.178425 9.185023 Cell parameter : b (A) = 9.177992 9.179522 Cell parameter : c (A) = 9.177357 9.187420 Cell angle : alpha (o) = 94.776271 94.764306 Cell angle : beta (o) = 94.725931 94.754141 Cell angle : gamma (o) = 94.751823 94.728858 Cell volume : (A**3) = 764.654025 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) = 299.342575 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) = 764.575249 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) = 298.402756 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) = 298.780191 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) = 764.378478 766.152782 ** 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) = 302.930573 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) = 303.625562 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) = 300.919823 299.693740 Pressure (GPa) = -0.179502 -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) = 299.571524 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) = 764.163200 766.112427 ** 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) = 300.315652 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) = 764.177838 766.102403 ** Time : 0.97000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.360054 1.355879 Potential energy (eV) = -1541.207455 -1541.040409 Total energy (eV) = -1539.847401 -1539.684530 Temperature (K) = 300.623893 299.701111 Pressure (GPa) = 0.370446 -0.201840 Cell parameter : a (A) = 9.176283 9.184642 Cell parameter : b (A) = 9.176424 9.179394 Cell parameter : c (A) = 9.176140 9.186895 Cell angle : alpha (o) = 94.788218 94.765342 Cell angle : beta (o) = 94.742008 94.753247 Cell angle : gamma (o) = 94.737521 94.729503 Cell volume : (A**3) = 764.226960 766.092736 ** Time : 0.97500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358927 1.355895 Potential energy (eV) = -1541.267799 -1541.041575 Total energy (eV) = -1539.908873 -1539.685680 Temperature (K) = 300.374693 299.704565 Pressure (GPa) = 0.505049 -0.198195 Cell parameter : a (A) = 9.176514 9.184600 Cell parameter : b (A) = 9.176781 9.179381 Cell parameter : c (A) = 9.176414 9.186841 Cell angle : alpha (o) = 94.785306 94.765444 Cell angle : beta (o) = 94.743683 94.753198 Cell angle : gamma (o) = 94.735068 94.729531 Cell volume : (A**3) = 764.303231 766.083559 ** 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) = 0.630820 -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) = 764.402404 766.074982 ** 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) = 300.228779 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) = 764.521191 766.067094 ** Time : 0.99000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.362769 1.355951 Potential energy (eV) = -1541.420870 -1541.046314 Total energy (eV) = -1540.058101 -1539.690363 Temperature (K) = 301.224020 299.717001 Pressure (GPa) = 0.672779 -0.184942 Cell parameter : a (A) = 9.177533 9.184487 Cell parameter : b (A) = 9.178608 9.179360 Cell parameter : c (A) = 9.177510 9.186694 Cell angle : alpha (o) = 94.778276 94.765662 Cell angle : beta (o) = 94.745941 94.753084 Cell angle : gamma (o) = 94.728895 94.729548 Cell volume : (A**3) = 764.645003 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) = 299.945229 299.718148 Pressure (GPa) = 0.588565 -0.181028 Cell parameter : a (A) = 9.178066 9.184454 Cell parameter : b (A) = 9.178973 9.179358 Cell parameter : c (A) = 9.177917 9.186650 Cell angle : alpha (o) = 94.777969 94.765724 Cell angle : beta (o) = 94.745978 94.753048 Cell angle : gamma (o) = 94.726666 94.729533 Cell volume : (A**3) = 764.756730 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) = 298.156422 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) = 764.856973 766.047381 Average number of iterations to optimise shell positions : 8.22 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) = 283.956960 283.956960 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) = 310.150089 297.053525 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) = 766.282509 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) = 310.598482 301.568510 Pressure (GPa) = -0.140037 0.154321 Cell parameter : a (A) = 9.190198 9.184972 Cell parameter : b (A) = 9.187124 9.183295 Cell parameter : c (A) = 9.191221 9.185598 Cell angle : alpha (o) = 94.734862 94.757183 Cell angle : beta (o) = 94.722127 94.737153 Cell angle : gamma (o) = 94.720951 94.718875 Cell volume : (A**3) = 767.647451 766.379393 ** 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) = 273.566385 294.567979 Pressure (GPa) = -0.386892 0.018848 Cell parameter : a (A) = 9.195815 9.187682 Cell parameter : b (A) = 9.192067 9.185488 Cell parameter : c (A) = 9.193451 9.187561 Cell angle : alpha (o) = 94.700839 94.743097 Cell angle : beta (o) = 94.678740 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 -1541.281329 Total energy (eV) = -1539.860108 -1539.952281 Temperature (K) = 290.579171 293.770217 Pressure (GPa) = -0.555841 -0.096099 Cell parameter : a (A) = 9.201105 9.190367 Cell parameter : b (A) = 9.196050 9.187600 Cell parameter : c (A) = 9.189096 9.187868 Cell angle : alpha (o) = 94.669035 94.728284 Cell angle : beta (o) = 94.616556 94.701351 Cell angle : gamma (o) = 94.811551 94.743693 Cell volume : (A**3) = 769.223353 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) = 337.272927 301.020669 Pressure (GPa) = -0.581860 -0.177113 Cell parameter : a (A) = 9.205134 9.192828 Cell parameter : b (A) = 9.196458 9.189077 Cell parameter : c (A) = 9.178385 9.186288 Cell angle : alpha (o) = 94.643598 94.714170 Cell angle : beta (o) = 94.549381 94.676023 Cell angle : gamma (o) = 94.897123 94.769264 Cell volume : (A**3) = 768.701031 767.639519 ** 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) = 323.405937 304.218565 Pressure (GPa) = -0.414946 -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) = 94.621982 94.701000 Cell angle : beta (o) = 94.492043 94.649740 Cell angle : gamma (o) = 94.983998 94.799941 Cell volume : (A**3) = 767.172632 767.572820 ** Time : 0.04000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.311313 1.368191 Potential energy (eV) = -1541.160139 -1541.253676 Total energy (eV) = -1539.848826 -1539.885484 Temperature (K) = 289.850269 302.422528 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 94.688584 Cell angle : beta (o) = 94.448512 94.624586 Cell angle : gamma (o) = 95.051942 94.831441 Cell volume : (A**3) = 764.926134 767.241985 ** Time : 0.04500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.263193 1.356525 Potential energy (eV) = -1541.170465 -1541.244430 Total energy (eV) = -1539.907273 -1539.887905 Temperature (K) = 279.213864 299.843787 Pressure (GPa) = 0.050535 -0.177012 Cell parameter : a (A) = 9.197160 9.195970 Cell parameter : b (A) = 9.159661 9.184692 Cell parameter : c (A) = 9.147993 9.176119 Cell angle : alpha (o) = 94.586165 94.677205 Cell angle : beta (o) = 94.408228 94.600546 Cell angle : gamma (o) = 95.098260 94.861087 Cell volume : (A**3) = 762.405272 766.704572 ** 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) = 276.867782 297.546187 Pressure (GPa) = 0.176847 -0.142137 Cell parameter : a (A) = 9.189023 9.195275 Cell parameter : b (A) = 9.140160 9.180239 Cell parameter : c (A) = 9.146094 9.173116 Cell angle : alpha (o) = 94.582057 94.667690 Cell angle : beta (o) = 94.356412 94.576133 Cell angle : gamma (o) = 95.133881 94.888367 Cell volume : (A**3) = 759.968823 766.030997 ** Time : 0.05500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.247415 1.337156 Potential energy (eV) = -1540.990979 -1541.210708 Total energy (eV) = -1539.743564 -1539.873552 Temperature (K) = 275.726311 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) = 95.168776 94.913859 Cell volume : (A**3) = 757.846243 765.286929 ** Time : 0.06000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358129 1.338904 Potential energy (eV) = -1540.876910 -1541.182892 Total energy (eV) = -1539.518782 -1539.843988 Temperature (K) = 300.198385 295.948880 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) = 95.205363 94.938151 Cell volume : (A**3) = 756.229437 764.532138 ** Time : 0.06500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.598982 1.358910 Potential energy (eV) = -1540.889270 -1541.160305 Total energy (eV) = -1539.290288 -1539.801396 Temperature (K) = 353.436039 300.370969 Pressure (GPa) = 0.333483 -0.032526 Cell parameter : a (A) = 9.170792 9.190660 Cell parameter : b (A) = 9.100382 9.164131 Cell parameter : c (A) = 9.146353 9.166966 Cell angle : alpha (o) = 94.611735 94.652425 Cell angle : beta (o) = 94.126405 94.490818 Cell angle : gamma (o) = 95.245023 94.961756 Cell volume : (A**3) = 755.254137 763.818445 ** 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) = 354.204712 304.216237 Pressure (GPa) = 0.098191 -0.023206 Cell parameter : a (A) = 9.169810 9.189170 Cell parameter : b (A) = 9.096710 9.159315 Cell parameter : c (A) = 9.145904 9.165461 Cell angle : alpha (o) = 94.622945 94.650319 Cell angle : beta (o) = 94.059332 94.459998 Cell angle : gamma (o) = 95.294116 94.985496 Cell volume : (A**3) = 754.825176 763.176069 ** Time : 0.07500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.268895 1.369145 Potential energy (eV) = -1540.823702 -1541.121267 Total energy (eV) = -1539.554807 -1539.752121 Temperature (K) = 280.474258 302.633438 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) = 94.657394 94.650791 Cell angle : beta (o) = 94.006303 94.429751 Cell angle : gamma (o) = 95.361660 95.010574 Cell volume : (A**3) = 754.563589 762.601904 ** Time : 0.08000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.042401 1.348724 Potential energy (eV) = -1540.733728 -1541.097046 Total energy (eV) = -1539.691327 -1539.748322 Temperature (K) = 230.410495 298.119504 Pressure (GPa) = -0.218184 -0.043247 Cell parameter : a (A) = 9.166378 9.186488 Cell parameter : b (A) = 9.095380 9.151334 Cell parameter : c (A) = 9.144497 9.162908 Cell angle : alpha (o) = 94.737072 94.656184 Cell angle : beta (o) = 93.958085 94.400272 Cell angle : gamma (o) = 95.454191 95.038300 Cell volume : (A**3) = 754.073766 762.068895 ** Time : 0.08500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.205361 1.340291 Potential energy (eV) = -1540.799085 -1541.079518 Total energy (eV) = -1539.593725 -1539.739228 Temperature (K) = 266.430766 296.255461 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) = 93.899764 94.370831 Cell angle : gamma (o) = 95.573284 95.069769 Cell volume : (A**3) = 753.238249 761.549445 ** Time : 0.09000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.560570 1.352528 Potential energy (eV) = -1540.885147 -1541.068720 Total energy (eV) = -1539.324577 -1539.716192 Temperature (K) = 344.945516 298.960464 Pressure (GPa) = 0.145103 -0.035583 Cell parameter : a (A) = 9.154553 9.183315 Cell parameter : b (A) = 9.099555 9.145396 Cell parameter : c (A) = 9.136991 9.160289 Cell angle : alpha (o) = 95.022987 94.688187 Cell angle : beta (o) = 93.818614 94.340152 Cell angle : gamma (o) = 95.712920 95.105500 Cell volume : (A**3) = 752.263149 761.033540 ** Time : 0.09500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.628676 1.367063 Potential energy (eV) = -1540.830867 -1541.056201 Total energy (eV) = -1539.202190 -1539.689139 Temperature (K) = 359.999695 302.173055 Pressure (GPa) = 0.285939 -0.018694 Cell parameter : a (A) = 9.147118 9.181409 Cell parameter : b (A) = 9.107341 9.143393 Cell parameter : c (A) = 9.131346 9.158766 Cell angle : alpha (o) = 95.184971 94.714333 Cell angle : beta (o) = 93.712045 94.307094 Cell angle : gamma (o) = 95.858075 95.145109 Cell volume : (A**3) = 751.522889 760.532979 ** Time : 0.10000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.437652 1.370592 Potential energy (eV) = -1540.780112 -1541.042397 Total energy (eV) = -1539.342460 -1539.671805 Temperature (K) = 317.776080 302.953206 Pressure (GPa) = 0.192407 -0.008146 Cell parameter : a (A) = 9.139234 9.179301 Cell parameter : b (A) = 9.120067 9.142227 Cell parameter : c (A) = 9.126353 9.157145 Cell angle : alpha (o) = 95.346619 94.745948 Cell angle : beta (o) = 93.590100 94.271244 Cell angle : gamma (o) = 95.985590 95.187133 Cell volume : (A**3) = 751.234409 760.068051 ** 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 -1539.664514 Temperature (K) = 279.210717 301.822611 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 94.782844 Cell angle : beta (o) = 93.466859 94.232940 Cell angle : gamma (o) = 96.069465 95.229149 Cell volume : (A**3) = 751.266685 759.648938 ** Time : 0.11000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.168589 1.356528 Potential energy (eV) = -1540.746979 -1541.017127 Total energy (eV) = -1539.578390 -1539.660599 Temperature (K) = 258.302876 299.844442 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 94.825135 Cell angle : beta (o) = 93.351440 94.192872 Cell angle : gamma (o) = 96.094254 95.268472 Cell volume : (A**3) = 751.414375 759.274640 ** 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) = 275.302881 298.777417 Pressure (GPa) = 0.259082 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 94.872352 Cell angle : beta (o) = 93.245517 94.151682 Cell angle : gamma (o) = 96.065934 95.303144 Cell volume : (A**3) = 751.736995 758.946916 ** Time : 0.12000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.486414 1.357313 Potential energy (eV) = -1540.822788 -1540.997330 Total energy (eV) = -1539.336374 -1539.640016 Temperature (K) = 328.554387 300.018124 Pressure (GPa) = 0.372719 0.025479 Cell parameter : a (A) = 9.101139 9.168565 Cell parameter : b (A) = 9.186651 9.145349 Cell parameter : c (A) = 9.121448 9.151246 Cell angle : alpha (o) = 96.089591 94.923071 Cell angle : beta (o) = 93.145179 94.109745 Cell angle : gamma (o) = 96.003294 95.332317 Cell volume : (A**3) = 752.493421 758.678021 ** Time : 0.12500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.500427 1.363038 Potential energy (eV) = -1540.820927 -1540.990273 Total energy (eV) = -1539.320499 -1539.627236 Temperature (K) = 331.651790 301.283471 Pressure (GPa) = 0.348579 0.038358 Cell parameter : a (A) = 9.097456 9.165721 Cell parameter : b (A) = 9.203554 9.147677 Cell parameter : c (A) = 9.125063 9.150199 Cell angle : alpha (o) = 96.229277 94.975319 Cell angle : beta (o) = 93.050795 94.067387 Cell angle : gamma (o) = 95.917823 95.355737 Cell volume : (A**3) = 753.868511 758.485640 ** Time : 0.13000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.369793 1.363298 Potential energy (eV) = -1540.829232 -1540.984080 Total energy (eV) = -1539.459439 -1539.620782 Temperature (K) = 302.776607 301.340899 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) = 92.976133 94.025415 Cell angle : gamma (o) = 95.806035 95.373057 Cell volume : (A**3) = 755.824668 758.383295 ** Time : 0.13500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.363010 1.363287 Potential energy (eV) = -1540.986447 -1540.984167 Total energy (eV) = -1539.623437 -1539.620880 Temperature (K) = 301.277405 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 95.079343 Cell angle : beta (o) = 92.937568 93.985125 Cell angle : gamma (o) = 95.660493 95.383702 Cell volume : (A**3) = 758.071238 758.371737 ** 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) = 283.771753 300.711162 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) = 96.521628 95.130854 Cell angle : beta (o) = 92.938299 93.947738 Cell angle : gamma (o) = 95.481968 95.387212 Cell volume : (A**3) = 760.089501 758.433086 ** Time : 0.14500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.158689 1.353492 Potential energy (eV) = -1540.998723 -1540.987311 Total energy (eV) = -1539.840034 -1539.633820 Temperature (K) = 256.114572 299.173349 Pressure (GPa) = -0.556837 -0.000509 Cell parameter : a (A) = 9.096489 9.156265 Cell parameter : b (A) = 9.240767 9.159271 Cell parameter : c (A) = 9.175455 9.150852 Cell angle : alpha (o) = 96.619379 95.182182 Cell angle : beta (o) = 92.972915 93.914124 Cell angle : gamma (o) = 95.282355 95.383596 Cell volume : (A**3) = 761.356806 758.533904 ** Time : 0.15000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.282174 1.351114 Potential energy (eV) = -1541.023784 -1540.988527 Total energy (eV) = -1539.741611 -1539.637413 Temperature (K) = 283.409369 298.647883 Pressure (GPa) = -0.365677 -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) = 96.702459 95.232858 Cell angle : beta (o) = 93.039574 93.884972 Cell angle : gamma (o) = 95.083458 95.373592 Cell volume : (A**3) = 761.695583 758.639293 ** Time : 0.15500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.597389 1.359059 Potential energy (eV) = -1541.159287 -1540.994035 Total energy (eV) = -1539.561898 -1539.634977 Temperature (K) = 353.084079 300.403889 Pressure (GPa) = 0.019584 -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) = 93.140920 93.860970 Cell angle : gamma (o) = 94.910778 95.358662 Cell volume : (A**3) = 761.423508 758.729107 ** Time : 0.16000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.641188 1.367875 Potential energy (eV) = -1541.244516 -1541.001863 Total energy (eV) = -1539.603328 -1539.633988 Temperature (K) = 362.765354 302.352685 Pressure (GPa) = 0.359800 -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) = 96.753660 95.327847 Cell angle : beta (o) = 93.279333 93.842794 Cell angle : gamma (o) = 94.781751 95.340634 Cell volume : (A**3) = 761.178850 758.805661 ** Time : 0.16500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.406974 1.369060 Potential energy (eV) = -1541.316703 -1541.011403 Total energy (eV) = -1539.909728 -1539.642343 Temperature (K) = 310.995101 302.614576 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) = 96.706983 95.369639 Cell angle : beta (o) = 93.453480 93.830997 Cell angle : gamma (o) = 94.699037 95.321191 Cell volume : (A**3) = 761.527907 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) = 264.931709 301.506257 Pressure (GPa) = 0.334462 0.023471 Cell parameter : a (A) = 9.134971 9.149175 Cell parameter : b (A) = 9.202301 9.168611 Cell parameter : c (A) = 9.188671 9.155755 Cell angle : alpha (o) = 96.618980 95.406384 Cell angle : beta (o) = 93.653545 93.825777 Cell angle : gamma (o) = 94.656700 95.301647 Cell volume : (A**3) = 762.657507 758.999017 ** Time : 0.17500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.112281 1.356853 Potential energy (eV) = -1541.412119 -1541.033797 Total energy (eV) = -1540.299838 -1539.676944 Temperature (K) = 245.856645 299.916268 Pressure (GPa) = 0.083964 0.025148 Cell parameter : a (A) = 9.161994 9.149541 Cell parameter : b (A) = 9.191374 9.169261 Cell parameter : c (A) = 9.192958 9.156818 Cell angle : alpha (o) = 96.493839 95.437454 Cell angle : beta (o) = 93.863170 93.826846 Cell angle : gamma (o) = 94.649854 95.283025 Cell volume : (A**3) = 764.359136 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) = 259.386151 298.790431 Pressure (GPa) = -0.136483 0.020599 Cell parameter : a (A) = 9.192696 9.150740 Cell parameter : b (A) = 9.182465 9.169628 Cell parameter : c (A) = 9.193331 9.157832 Cell angle : alpha (o) = 96.327917 95.462190 Cell angle : beta (o) = 94.072197 93.833661 Cell angle : gamma (o) = 94.676262 95.266170 Cell volume : (A**3) = 766.217475 759.348422 ** Time : 0.18500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.358798 1.351949 Potential energy (eV) = -1541.287753 -1541.049738 Total energy (eV) = -1539.928955 -1539.697789 Temperature (K) = 300.346178 298.832478 Pressure (GPa) = -0.237477 0.013582 Cell parameter : a (A) = 9.224370 9.152730 Cell parameter : b (A) = 9.175551 9.169788 Cell parameter : c (A) = 9.187986 9.158647 Cell angle : alpha (o) = 96.115323 95.479842 Cell angle : beta (o) = 94.283435 93.845817 Cell angle : gamma (o) = 94.733996 95.251787 Cell volume : (A**3) = 767.856318 759.578365 ** Time : 0.19000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.627923 1.359212 Potential energy (eV) = -1541.280362 -1541.055807 Total energy (eV) = -1539.652440 -1539.696596 Temperature (K) = 359.833091 300.437758 Pressure (GPa) = -0.254632 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) = 94.504966 93.863163 Cell angle : gamma (o) = 94.818563 95.240387 Cell volume : (A**3) = 769.087977 759.828618 ** 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) = 369.794725 302.216141 Pressure (GPa) = -0.272363 -0.000655 Cell parameter : a (A) = 9.282715 9.158683 Cell parameter : b (A) = 9.162417 9.169591 Cell parameter : c (A) = 9.166659 9.159351 Cell angle : alpha (o) = 95.556018 95.491414 Cell angle : beta (o) = 94.742166 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) = -1541.338162 -1541.070261 Total energy (eV) = -1540.014630 -1539.704097 Temperature (K) = 292.551176 301.974517 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) = 94.999994 93.913559 Cell angle : gamma (o) = 95.003693 95.226383 Cell volume : (A**3) = 770.158225 760.337774 ** 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) = 232.884053 300.289384 Pressure (GPa) = -0.192876 -0.011942 Cell parameter : a (A) = 9.324009 9.166312 Cell parameter : b (A) = 9.139948 9.168456 Cell parameter : c (A) = 9.150264 9.159067 Cell angle : alpha (o) = 94.933515 95.471680 Cell angle : beta (o) = 95.281545 93.946925 Cell angle : gamma (o) = 95.051743 95.222123 Cell volume : (A**3) = 769.978366 760.572910 ** Time : 0.21000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.110720 1.352640 Potential energy (eV) = -1541.358538 -1541.082684 Total energy (eV) = -1540.247817 -1539.730044 Temperature (K) = 245.511675 298.985153 Pressure (GPa) = -0.066335 -0.013245 Cell parameter : a (A) = 9.336129 9.170356 Cell parameter : b (A) = 9.125687 9.167438 Cell parameter : c (A) = 9.147168 9.158784 Cell angle : alpha (o) = 94.649473 95.452104 Cell angle : beta (o) = 95.578397 93.985769 Cell angle : gamma (o) = 95.050277 95.218032 Cell volume : (A**3) = 769.460816 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) = 295.386976 298.901474 Pressure (GPa) = 0.059120 -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) = 94.382481 95.427229 Cell angle : beta (o) = 95.869479 94.029576 Cell angle : gamma (o) = 95.009015 95.213171 Cell volume : (A**3) = 768.825182 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) = 312.557538 299.211839 Pressure (GPa) = 0.120800 -0.008572 Cell parameter : a (A) = 9.346414 9.178289 Cell parameter : b (A) = 9.103559 9.164741 Cell parameter : c (A) = 9.146138 9.158210 Cell angle : alpha (o) = 94.117742 95.397468 Cell angle : beta (o) = 96.132268 94.077365 Cell angle : gamma (o) = 94.947410 95.207131 Cell volume : (A**3) = 768.286468 761.137768 ** Time : 0.22500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.353357 1.353659 Potential energy (eV) = -1541.015397 -1541.091558 Total energy (eV) = -1539.662039 -1539.737899 Temperature (K) = 299.143713 299.210325 Pressure (GPa) = 0.033018 -0.007652 Cell parameter : a (A) = 9.345369 9.182001 Cell parameter : b (A) = 9.099789 9.163298 Cell parameter : c (A) = 9.146533 9.157951 Cell angle : alpha (o) = 93.847208 95.363018 Cell angle : beta (o) = 96.356979 94.128023 Cell angle : gamma (o) = 94.880564 95.199874 Cell volume : (A**3) = 767.940844 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) = 305.469088 299.346386 Pressure (GPa) = -0.213664 -0.012133 Cell parameter : a (A) = 9.339608 9.185428 Cell parameter : b (A) = 9.100529 9.161933 Cell parameter : c (A) = 9.147139 9.157716 Cell angle : alpha (o) = 93.576428 95.324179 Cell angle : beta (o) = 96.551837 94.180715 Cell angle : gamma (o) = 94.811824 95.191438 Cell volume : (A**3) = 767.629122 761.426777 ** Time : 0.23500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.418942 1.355650 Potential energy (eV) = -1540.786953 -1541.080824 Total energy (eV) = -1539.368011 -1539.725174 Temperature (K) = 313.640350 299.650512 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) = 93.320480 95.281547 Cell angle : beta (o) = 96.735762 94.235077 Cell angle : gamma (o) = 94.736054 95.181749 Cell volume : (A**3) = 766.940580 761.544092 ** Time : 0.24000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.296956 1.354427 Potential energy (eV) = -1540.567637 -1541.070133 Total energy (eV) = -1539.270681 -1539.715705 Temperature (K) = 286.676824 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) = 93.094562 95.235985 Cell angle : beta (o) = 96.925417 94.291126 Cell angle : gamma (o) = 94.651762 95.170708 Cell volume : (A**3) = 765.514877 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) = -1539.132592 -1539.703805 Temperature (K) = 287.501524 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) = 92.905325 95.188420 Cell angle : beta (o) = 97.126071 94.348982 Cell angle : gamma (o) = 94.570935 95.158467 Cell volume : (A**3) = 763.403300 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) = -1538.950483 -1539.688739 Temperature (K) = 366.134168 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) = 92.751505 95.139682 Cell angle : beta (o) = 97.331379 94.408630 Cell angle : gamma (o) = 94.512533 95.145549 Cell volume : (A**3) = 761.089701 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) = 381.490219 302.066212 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) = 92.632037 95.090512 Cell angle : beta (o) = 97.525497 94.469745 Cell angle : gamma (o) = 94.483697 95.132571 Cell volume : (A**3) = 759.262939 761.604768 ** 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) = 295.879402 301.947235 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) = 92.546325 95.041586 Cell angle : beta (o) = 97.683349 94.531545 Cell angle : gamma (o) = 94.471114 95.119851 Cell volume : (A**3) = 758.597151 761.546929 ** Time : 0.26500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.124898 1.361491 Potential energy (eV) = -1540.928704 -1541.037384 Total energy (eV) = -1539.803806 -1539.675893 Temperature (K) = 248.645448 300.941541 Pressure (GPa) = 0.829530 0.021829 Cell parameter : a (A) = 9.208746 9.196446 Cell parameter : b (A) = 9.131462 9.154794 Cell parameter : c (A) = 9.157098 9.156199 Cell angle : alpha (o) = 92.487630 94.993398 Cell angle : beta (o) = 97.779341 94.592824 Cell angle : gamma (o) = 94.455322 95.107313 Cell volume : (A**3) = 759.487991 761.508081 ** Time : 0.27000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.192378 1.358359 Potential energy (eV) = -1541.072264 -1541.038030 Total energy (eV) = -1539.879887 -1539.679670 Temperature (K) = 263.561004 300.249309 Pressure (GPa) = 0.420639 0.029150 Cell parameter : a (A) = 9.194560 9.196411 Cell parameter : b (A) = 9.160723 9.154904 Cell parameter : c (A) = 9.169304 9.156441 Cell angle : alpha (o) = 92.446603 94.946235 Cell angle : beta (o) = 97.800849 94.652232 Cell angle : gamma (o) = 94.430480 95.094779 Cell volume : (A**3) = 761.779886 761.513114 ** Time : 0.27500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.336554 1.357963 Potential energy (eV) = -1541.186081 -1541.040721 Total energy (eV) = -1539.849527 -1539.682759 Temperature (K) = 295.429571 300.161677 Pressure (GPa) = -0.059013 0.027433 Cell parameter : a (A) = 9.182620 9.196160 Cell parameter : b (A) = 9.196473 9.155660 Cell parameter : c (A) = 9.180281 9.156875 Cell angle : alpha (o) = 92.419371 94.900292 Cell angle : beta (o) = 97.752197 94.708595 Cell angle : gamma (o) = 94.410663 95.082340 Cell volume : (A**3) = 764.807715 761.573016 ** 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) = 310.747450 300.350709 Pressure (GPa) = -0.419125 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) = 92.408736 94.855800 Cell angle : beta (o) = 97.647599 94.761077 Cell angle : gamma (o) = 94.418605 95.070488 Cell volume : (A**3) = 767.761274 761.683521 ** 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) = 313.545819 300.582202 Pressure (GPa) = -0.616451 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) = 92.421522 94.813093 Cell angle : beta (o) = 97.498838 94.809108 Cell angle : gamma (o) = 94.462816 95.059827 Cell volume : (A**3) = 770.002067 761.829460 ** Time : 0.29000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365581 1.359964 Potential energy (eV) = -1541.460317 -1541.057079 Total energy (eV) = -1540.094736 -1539.697115 Temperature (K) = 301.845584 300.603984 Pressure (GPa) = -0.637572 -0.002999 Cell parameter : a (A) = 9.147325 9.194275 Cell parameter : b (A) = 9.293471 9.161298 Cell parameter : c (A) = 9.187559 9.158498 Cell angle : alpha (o) = 92.467526 94.772652 Cell angle : beta (o) = 97.304385 94.852130 Cell angle : gamma (o) = 94.526210 95.050627 Cell volume : (A**3) = 771.169817 761.990501 ** 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) = 277.151970 300.206493 Pressure (GPa) = -0.458574 -0.010721 Cell parameter : a (A) = 9.132308 9.193225 Cell parameter : b (A) = 9.311937 9.163852 Cell parameter : c (A) = 9.181301 9.158885 Cell angle : alpha (o) = 92.557397 94.735106 Cell angle : beta (o) = 97.049182 94.889368 Cell angle : gamma (o) = 94.582214 95.042687 Cell volume : (A**3) = 771.224838 762.147015 ** Time : 0.30000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167873 1.354994 Potential energy (eV) = -1541.392775 -1541.069744 Total energy (eV) = -1540.224902 -1539.714750 Temperature (K) = 258.144500 299.505459 Pressure (GPa) = -0.151805 -0.013083 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) = 92.697970 94.701153 Cell angle : beta (o) = 96.717394 94.919836 Cell angle : gamma (o) = 94.618984 95.035626 Cell volume : (A**3) = 770.476464 762.285839 ** 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) = 277.061221 299.137521 Pressure (GPa) = 0.139548 -0.010597 Cell parameter : a (A) = 9.099571 9.190420 Cell parameter : b (A) = 9.334747 9.169287 Cell parameter : c (A) = 9.160148 9.159117 Cell angle : alpha (o) = 92.889105 94.671448 Cell angle : beta (o) = 96.305622 94.942553 Cell angle : gamma (o) = 94.644985 95.029222 Cell volume : (A**3) = 769.453714 762.403345 ** 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) = 323.564335 299.531502 Pressure (GPa) = 0.334189 -0.005047 Cell parameter : a (A) = 9.086026 9.188736 Cell parameter : b (A) = 9.345213 9.172124 Cell parameter : c (A) = 9.148375 9.158944 Cell angle : alpha (o) = 93.124365 94.646495 Cell angle : beta (o) = 95.826396 94.956809 Cell angle : gamma (o) = 94.675758 95.023521 Cell volume : (A**3) = 768.666205 762.504359 ** Time : 0.31500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.541987 1.358078 Potential energy (eV) = -1540.923507 -1541.071883 Total energy (eV) = -1539.381519 -1539.713805 Temperature (K) = 340.838162 300.187163 Pressure (GPa) = 0.400144 0.001383 Cell parameter : a (A) = 9.077249 9.186966 Cell parameter : b (A) = 9.355794 9.175039 Cell parameter : c (A) = 9.139244 9.158631 Cell angle : alpha (o) = 93.396095 94.626647 Cell angle : beta (o) = 95.304391 94.962326 Cell angle : gamma (o) = 94.719152 95.018690 Cell volume : (A**3) = 768.456169 762.598832 ** 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) = 343.783735 300.868360 Pressure (GPa) = 0.281969 0.005766 Cell parameter : a (A) = 9.074539 9.185210 Cell parameter : b (A) = 9.364397 9.177998 Cell parameter : c (A) = 9.135340 9.158267 Cell angle : alpha (o) = 93.704431 94.612238 Cell angle : beta (o) = 94.767832 94.959287 Cell angle : gamma (o) = 94.769719 95.014799 Cell volume : (A**3) = 768.931982 762.697788 ** Time : 0.32500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.500535 1.363304 Potential energy (eV) = -1540.848548 -1541.064595 Total energy (eV) = -1539.348013 -1539.701291 Temperature (K) = 331.675592 301.342317 Pressure (GPa) = -0.025175 0.005283 Cell parameter : a (A) = 9.077694 9.183556 Cell parameter : b (A) = 9.368388 9.180927 Cell parameter : c (A) = 9.137248 9.157944 Cell angle : alpha (o) = 94.061661 94.603767 Cell angle : beta (o) = 94.235780 94.948156 Cell angle : gamma (o) = 94.814558 95.011719 Cell volume : (A**3) = 769.882075 762.808315 ** Time : 0.33000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.320528 1.362656 Potential energy (eV) = -1540.832880 -1541.061084 Total energy (eV) = -1539.512352 -1539.698428 Temperature (K) = 291.887053 301.199056 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) = 94.481602 94.601916 Cell angle : beta (o) = 93.711872 94.929425 Cell angle : gamma (o) = 94.847787 95.009235 Cell volume : (A**3) = 770.782872 762.929142 ** Time : 0.33500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237877 1.360794 Potential energy (eV) = -1540.799342 -1541.057178 Total energy (eV) = -1539.561465 -1539.696384 Temperature (K) = 273.618175 300.787401 Pressure (GPa) = -0.562823 -0.008733 Cell parameter : a (A) = 9.092955 9.180729 Cell parameter : b (A) = 9.356631 9.186310 Cell parameter : c (A) = 9.148412 9.157575 Cell angle : alpha (o) = 94.964383 94.607326 Cell angle : beta (o) = 93.192323 94.903498 Cell angle : gamma (o) = 94.879721 95.007302 Cell volume : (A**3) = 771.051183 763.050366 ** Time : 0.34000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.365822 1.360868 Potential energy (eV) = -1540.832016 -1541.053866 Total energy (eV) = -1539.466195 -1539.692999 Temperature (K) = 301.898807 300.803745 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) = 95.494166 94.620368 Cell angle : beta (o) = 92.678268 94.870774 Cell angle : gamma (o) = 94.928578 95.006144 Cell volume : (A**3) = 770.338233 763.157541 ** Time : 0.34500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.526714 1.363271 Potential energy (eV) = -1540.911861 -1541.051808 Total energy (eV) = -1539.385147 -1539.688537 Temperature (K) = 337.462109 301.335025 Pressure (GPa) = -0.436007 -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) = 96.048732 94.641069 Cell angle : beta (o) = 92.181666 94.831801 Cell angle : gamma (o) = 95.002764 95.006095 Cell volume : (A**3) = 768.623528 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) = -1539.490982 -1539.685715 Temperature (K) = 325.826053 301.684897 Pressure (GPa) = -0.216109 -0.025976 Cell parameter : a (A) = 9.107495 9.177449 Cell parameter : b (A) = 9.299936 9.192101 Cell parameter : c (A) = 9.149749 9.157282 Cell angle : alpha (o) = 96.611093 94.669212 Cell angle : beta (o) = 91.722701 94.787385 Cell angle : gamma (o) = 95.091343 95.007313 Cell volume : (A**3) = 766.149503 763.278369 ** Time : 0.35500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.302482 1.363976 Potential energy (eV) = -1541.005177 -1541.049930 Total energy (eV) = -1539.702695 -1539.685954 Temperature (K) = 287.898272 301.490719 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) = 97.173029 94.704477 Cell angle : beta (o) = 91.319200 94.738538 Cell angle : gamma (o) = 95.170949 95.009618 Cell volume : (A**3) = 763.304828 763.278742 ** Time : 0.36000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.186898 1.361516 Potential energy (eV) = -1541.036319 -1541.049741 Total energy (eV) = -1539.849420 -1539.688224 Temperature (K) = 262.349878 300.947097 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) = 90.974510 94.686260 Cell angle : gamma (o) = 95.222704 95.012577 Cell volume : (A**3) = 760.506555 763.240239 ** Time : 0.36500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.167256 1.358855 Potential energy (eV) = -1541.025898 -1541.049414 Total energy (eV) = -1539.858642 -1539.690559 Temperature (K) = 258.008251 300.358893 Pressure (GPa) = 0.350079 -0.016963 Cell parameter : a (A) = 9.110245 9.174635 Cell parameter : b (A) = 9.219354 9.194350 Cell parameter : c (A) = 9.161800 9.157205 Cell angle : alpha (o) = 98.256199 94.794531 Cell angle : beta (o) = 90.675627 94.631319 Cell angle : gamma (o) = 95.245150 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) = -1540.986687 -1541.048566 Total energy (eV) = -1539.742543 -1539.691261 Temperature (K) = 275.003410 300.016252 Pressure (GPa) = 0.381044 -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) = 98.739233 94.847838 Cell angle : beta (o) = 90.403294 94.574184 Cell angle : gamma (o) = 95.253921 95.018982 Cell volume : (A**3) = 756.290255 763.076836 ** Time : 0.37500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.373557 1.357522 Potential energy (eV) = -1540.954097 -1541.047307 Total energy (eV) = -1539.580540 -1539.689785 Temperature (K) = 303.608496 300.064148 Pressure (GPa) = 0.297610 -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) = 99.155948 94.905280 Cell angle : beta (o) = 90.144676 94.515124 Cell angle : gamma (o) = 95.269196 95.022318 Cell volume : (A**3) = 755.127004 762.970838 ** Time : 0.38000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.433743 1.358525 Potential energy (eV) = -1540.927528 -1541.045731 Total energy (eV) = -1539.493785 -1539.687206 Temperature (K) = 316.911994 300.285830 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) = 99.496057 94.965685 Cell angle : beta (o) = 89.901131 94.454413 Cell angle : gamma (o) = 95.299664 95.025967 Cell volume : (A**3) = 754.461608 762.858874 ** Time : 0.38500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.333779 1.358203 Potential energy (eV) = -1540.862776 -1541.043355 Total energy (eV) = -1539.528997 -1539.685152 Temperature (K) = 294.816231 300.214797 Pressure (GPa) = -0.114949 -0.007454 Cell parameter : a (A) = 9.147799 9.172348 Cell parameter : b (A) = 9.144804 9.192953 Cell parameter : c (A) = 9.185593 9.158376 Cell angle : alpha (o) = 99.760238 95.027951 Cell angle : beta (o) = 89.687851 94.392510 Cell angle : gamma (o) = 95.335513 95.029987 Cell volume : (A**3) = 753.974130 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) = 261.370378 299.716791 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) = 99.954597 95.091114 Cell angle : beta (o) = 89.524162 94.330095 Cell angle : gamma (o) = 95.356993 95.034179 Cell volume : (A**3) = 753.304904 762.622481 ** Time : 0.39500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.163618 1.353516 Potential energy (eV) = -1540.666984 -1541.034976 Total energy (eV) = -1539.503366 -1539.681461 Temperature (K) = 257.203942 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) = 100.081928 95.154288 Cell angle : beta (o) = 89.421419 94.267960 Cell angle : gamma (o) = 95.349492 95.038171 Cell volume : (A**3) = 752.259690 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) = 302.682152 299.222448 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) = 100.137172 95.216574 Cell angle : beta (o) = 89.380068 94.206861 Cell angle : gamma (o) = 95.310753 95.041578 Cell volume : (A**3) = 750.941121 762.346929 ** Time : 0.40500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.646435 1.357327 Potential energy (eV) = -1540.622138 -1541.024924 Total energy (eV) = -1538.975703 -1539.667596 Temperature (K) = 363.925015 300.021245 Pressure (GPa) = 0.429773 -0.006125 Cell parameter : a (A) = 9.164869 9.171867 Cell parameter : b (A) = 9.107457 9.189354 Cell parameter : c (A) = 9.162667 9.159163 Cell angle : alpha (o) = 100.109921 95.276986 Cell angle : beta (o) = 89.397222 94.147483 Cell angle : gamma (o) = 95.247353 95.044118 Cell volume : (A**3) = 749.752924 762.191447 ** Time : 0.41000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.656927 1.360981 Potential energy (eV) = -1540.610557 -1541.019871 Total energy (eV) = -1538.953630 -1539.658890 Temperature (K) = 366.244139 300.828841 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) = 99.990449 95.334467 Cell angle : beta (o) = 89.475932 94.090513 Cell angle : gamma (o) = 95.166754 95.045614 Cell volume : (A**3) = 749.290606 762.034120 ** Time : 0.41500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.460124 1.362176 Potential energy (eV) = -1540.696556 -1541.015975 Total energy (eV) = -1539.236432 -1539.653800 Temperature (K) = 322.743258 301.092870 Pressure (GPa) = 0.870584 0.013689 Cell parameter : a (A) = 9.173616 9.171828 Cell parameter : b (A) = 9.104973 9.187307 Cell parameter : c (A) = 9.148760 9.158978 Cell angle : alpha (o) = 99.774063 95.387957 Cell angle : beta (o) = 89.627609 94.036743 Cell angle : gamma (o) = 95.070535 95.045914 Cell volume : (A**3) = 750.087997 761.890191 ** Time : 0.42000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.269554 1.361073 Potential energy (eV) = -1540.839795 -1541.013878 Total energy (eV) = -1539.570241 -1539.652805 Temperature (K) = 280.619900 300.849144 Pressure (GPa) = 0.693929 0.021747 Cell parameter : a (A) = 9.185915 9.171996 Cell parameter : b (A) = 9.110734 9.186395 Cell parameter : c (A) = 9.148140 9.158849 Cell angle : alpha (o) = 99.460262 95.436436 Cell angle : beta (o) = 89.866724 93.987100 Cell angle : gamma (o) = 94.951867 95.044795 Cell volume : (A**3) = 752.325787 761.776329 ** Time : 0.42500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.153308 1.358629 Potential energy (eV) = -1540.904137 -1541.012587 Total energy (eV) = -1539.750829 -1539.653958 Temperature (K) = 254.925215 300.308863 Pressure (GPa) = 0.331925 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) = 99.049208 95.478940 Cell angle : beta (o) = 90.204849 93.942603 Cell angle : gamma (o) = 94.801041 95.041927 Cell volume : (A**3) = 755.732539 761.705225 ** 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) = 271.015247 299.968239 Pressure (GPa) = -0.071660 0.024041 Cell parameter : a (A) = 9.220058 9.172906 Cell parameter : b (A) = 9.128268 9.184940 Cell parameter : c (A) = 9.160237 9.158791 Cell angle : alpha (o) = 98.540188 95.514535 Cell angle : beta (o) = 90.648811 93.904303 Cell angle : gamma (o) = 94.615012 95.036963 Cell volume : (A**3) = 759.722446 761.682170 ** Time : 0.43500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.511729 1.358865 Potential energy (eV) = -1540.965961 -1541.010960 Total energy (eV) = -1539.454231 -1539.652095 Temperature (K) = 334.149986 300.361133 Pressure (GPa) = -0.413404 0.018891 Cell parameter : a (A) = 9.237112 9.173644 Cell parameter : b (A) = 9.134603 9.184361 Cell parameter : c (A) = 9.169148 9.158910 Cell angle : alpha (o) = 97.932820 95.542332 Cell angle : beta (o) = 91.202338 93.873246 Cell angle : gamma (o) = 94.400336 95.029645 Cell volume : (A**3) = 763.615633 761.704393 ** Time : 0.44000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.676886 1.362479 Potential energy (eV) = -1540.989091 -1541.010711 Total energy (eV) = -1539.312205 -1539.648232 Temperature (K) = 370.655907 301.159937 Pressure (GPa) = -0.659303 0.011107 Cell parameter : a (A) = 9.252141 9.174536 Cell parameter : b (A) = 9.135656 9.183808 Cell parameter : c (A) = 9.177230 9.159118 Cell angle : alpha (o) = 97.230685 95.561518 Cell angle : beta (o) = 91.868105 93.850460 Cell angle : gamma (o) = 94.169530 95.019871 Cell volume : (A**3) = 766.810526 761.762418 ** Time : 0.44500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.499261 1.364016 Potential energy (eV) = -1540.899607 -1541.009463 Total energy (eV) = -1539.400347 -1539.645447 Temperature (K) = 331.393906 301.499645 Pressure (GPa) = -0.806790 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) = 96.446212 95.571458 Cell angle : beta (o) = 92.647564 93.836945 Cell angle : gamma (o) = 93.938583 95.007722 Cell volume : (A**3) = 768.857221 761.842135 ** Time : 0.45000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.325981 1.363593 Potential energy (eV) = -1540.721841 -1541.006267 Total energy (eV) = -1539.395860 -1539.642674 Temperature (K) = 293.092473 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 9.159701 Cell angle : alpha (o) = 95.601088 95.571787 Cell angle : beta (o) = 93.538539 93.833629 Cell angle : gamma (o) = 93.726081 94.993482 Cell volume : (A**3) = 769.486898 761.927076 ** Time : 0.45500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.368786 1.363650 Potential energy (eV) = -1540.456258 -1541.000223 Total energy (eV) = -1539.087472 -1539.636573 Temperature (K) = 302.553967 301.418844 Pressure (GPa) = -0.671293 -0.014504 Cell parameter : a (A) = 9.282814 9.177818 Cell parameter : b (A) = 9.091540 9.181431 Cell parameter : c (A) = 9.189624 9.160030 Cell angle : alpha (o) = 94.719884 95.562426 Cell angle : beta (o) = 94.533317 93.841318 Cell angle : gamma (o) = 93.549810 94.977617 Cell volume : (A**3) = 768.681595 762.001302 ** Time : 0.46000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.542213 1.365591 Potential energy (eV) = -1540.090906 -1540.990339 Total energy (eV) = -1538.548693 -1539.624748 Temperature (K) = 340.887917 301.847856 Pressure (GPa) = -0.437600 -0.019140 Cell parameter : a (A) = 9.289960 9.179037 Cell parameter : b (A) = 9.062828 9.180142 Cell parameter : c (A) = 9.191196 9.160369 Cell angle : alpha (o) = 93.822986 95.543519 Cell angle : beta (o) = 95.618776 93.860638 Cell angle : gamma (o) = 93.422518 94.960714 Cell volume : (A**3) = 766.694596 762.052316 ** Time : 0.46500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.640989 1.368553 Potential energy (eV) = -1539.626479 -1540.975674 Total energy (eV) = -1537.985491 -1539.607122 Temperature (K) = 362.721202 302.502408 Pressure (GPa) = -0.231054 -0.021487 Cell parameter : a (A) = 9.297643 9.180312 Cell parameter : b (A) = 9.031090 9.178539 Cell parameter : c (A) = 9.193307 9.160723 Cell angle : alpha (o) = 92.923020 95.515341 Cell angle : beta (o) = 96.776779 93.891994 Cell angle : gamma (o) = 93.349904 94.943393 Cell volume : (A**3) = 763.933304 762.072542 ** Time : 0.47000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.572769 1.370725 Potential energy (eV) = -1539.018816 -1540.954857 Total energy (eV) = -1537.446047 -1539.584132 Temperature (K) = 347.642087 302.982617 Pressure (GPa) = -0.125600 -0.022683 Cell parameter : a (A) = 9.306984 9.181660 Cell parameter : b (A) = 8.999006 9.176629 Cell parameter : c (A) = 9.196647 9.161105 Cell angle : alpha (o) = 92.026518 95.478226 Cell angle : beta (o) = 97.984878 93.935536 Cell angle : gamma (o) = 93.331149 94.926242 Cell volume : (A**3) = 760.760406 762.058583 ** Time : 0.47500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.476016 1.371833 Potential energy (eV) = -1538.226000 -1540.926132 Total energy (eV) = -1536.749984 -1539.554298 Temperature (K) = 326.255875 303.227599 Pressure (GPa) = -0.118858 -0.023796 Cell parameter : a (A) = 9.318347 9.183099 Cell parameter : b (A) = 8.968433 9.174438 Cell parameter : c (A) = 9.201026 9.161526 Cell angle : alpha (o) = 91.139678 95.432557 Cell angle : beta (o) = 99.218314 93.991144 Cell angle : gamma (o) = 93.361041 94.909766 Cell volume : (A**3) = 757.367675 762.009205 ** Time : 0.48000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.461091 1.372763 Potential energy (eV) = -1537.276168 -1540.888111 Total energy (eV) = -1535.815078 -1539.515348 Temperature (K) = 322.956911 303.433113 Pressure (GPa) = -0.190373 -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) = 90.272406 95.378806 Cell angle : beta (o) = 100.451929 94.058444 Cell angle : gamma (o) = 93.431812 94.894371 Cell volume : (A**3) = 753.774333 761.923425 ** Time : 0.48500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.496178 1.374035 Potential energy (eV) = -1536.251667 -1540.840313 Total energy (eV) = -1534.755488 -1539.466277 Temperature (K) = 330.712598 303.714344 Pressure (GPa) = -0.317043 -0.028780 Cell parameter : a (A) = 9.344950 9.186296 Cell parameter : b (A) = 8.914685 9.169346 Cell parameter : c (A) = 9.208417 9.162462 Cell angle : alpha (o) = 89.437501 95.317555 Cell angle : beta (o) = 101.660448 94.136815 Cell angle : gamma (o) = 93.533097 94.880337 Cell volume : (A**3) = 749.865971 761.799121 ** Time : 0.49000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.506413 1.375386 Potential energy (eV) = -1535.238812 -1540.783155 Total energy (eV) = -1533.732399 -1539.407768 Temperature (K) = 332.974936 304.012922 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) = 88.648088 95.249499 Cell angle : beta (o) = 102.818143 94.225400 Cell angle : gamma (o) = 93.650763 94.867790 Cell volume : (A**3) = 745.442792 761.632220 ** Time : 0.49500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.468886 1.376331 Potential energy (eV) = -1534.309493 -1540.717764 Total energy (eV) = -1532.840607 -1539.341434 Temperature (K) = 324.679881 304.221679 Pressure (GPa) = -0.519882 -0.038401 Cell parameter : a (A) = 9.367492 9.189856 Cell parameter : b (A) = 8.868937 9.163501 Cell parameter : c (A) = 9.201517 9.163315 Cell angle : alpha (o) = 87.916492 95.175429 Cell angle : beta (o) = 103.899492 94.323118 Cell angle : gamma (o) = 93.766632 94.856667 Cell volume : (A**3) = 740.304719 761.416791 ** Time : 0.50000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.411525 1.376683 Potential energy (eV) = -1533.537991 -1540.645966 Total energy (eV) = -1532.126466 -1539.269284 Temperature (K) = 312.001010 304.299472 Pressure (GPa) = -0.461324 -0.042937 Cell parameter : a (A) = 9.372971 9.191688 Cell parameter : b (A) = 8.847772 9.160344 Cell parameter : c (A) = 9.188050 9.163562 Cell angle : alpha (o) = 87.254643 95.096221 Cell angle : beta (o) = 104.881037 94.428697 Cell angle : gamma (o) = 93.860439 94.846705 Cell volume : (A**3) = 734.367675 761.146299 ** Time : 0.50500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.359036 1.376508 Potential energy (eV) = -1533.006660 -1540.570330 Total energy (eV) = -1531.647624 -1539.193822 Temperature (K) = 300.398857 304.260852 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) = 86.674326 95.012836 Cell angle : beta (o) = 105.743304 94.540723 Cell angle : gamma (o) = 93.913592 94.837466 Cell volume : (A**3) = 727.754560 760.815688 ** Time : 0.51000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.311454 1.375870 Potential energy (eV) = -1532.779844 -1540.493952 Total energy (eV) = -1531.468390 -1539.118082 Temperature (K) = 289.881523 304.119879 Pressure (GPa) = 0.053861 -0.044919 Cell parameter : a (A) = 9.368026 9.195195 Cell parameter : b (A) = 8.810816 9.153659 Cell parameter : c (A) = 9.138954 9.163354 Cell angle : alpha (o) = 86.186343 94.926301 Cell angle : beta (o) = 106.471847 94.657695 Cell angle : gamma (o) = 93.912905 94.828402 Cell volume : (A**3) = 720.806905 760.423445 ** Time : 0.51500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.259759 1.374743 Potential energy (eV) = -1532.876783 -1540.419999 Total energy (eV) = -1531.617023 -1539.045257 Temperature (K) = 278.454969 303.870705 Pressure (GPa) = 0.408433 -0.040940 Cell parameter : a (A) = 9.358502 9.196781 Cell parameter : b (A) = 8.798079 9.150207 Cell parameter : c (A) = 9.105802 9.162795 Cell angle : alpha (o) = 85.799082 94.837688 Cell angle : beta (o) = 107.057443 94.778081 Cell angle : gamma (o) = 93.852666 94.818929 Cell volume : (A**3) = 714.015209 759.972880 ** Time : 0.52000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.202095 1.373083 Potential energy (eV) = -1533.266767 -1540.351218 Total energy (eV) = -1532.064672 -1538.978136 Temperature (K) = 265.708973 303.503765 Pressure (GPa) = 0.727252 -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) = 85.517534 94.748071 Cell angle : beta (o) = 107.495892 94.900367 Cell angle : gamma (o) = 93.734635 94.808503 Cell volume : (A**3) = 707.906188 759.472238 ** Time : 0.52500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.145527 1.370916 Potential energy (eV) = -1533.880264 -1540.289590 Total energy (eV) = -1532.734737 -1538.918675 Temperature (K) = 253.205178 303.024731 Pressure (GPa) = 0.940346 -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) = 85.343419 94.658503 Cell angle : beta (o) = 107.787672 95.023104 Cell angle : gamma (o) = 93.566584 94.796675 Cell volume : (A**3) = 702.928074 758.933723 ** Time : 0.53000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.100553 1.368365 Potential energy (eV) = -1534.623685 -1540.236138 Total energy (eV) = -1533.523132 -1538.867773 Temperature (K) = 243.264333 302.460954 Pressure (GPa) = 1.001602 -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) = 85.276344 94.569992 Cell angle : beta (o) = 107.937554 95.144938 Cell angle : gamma (o) = 93.360280 94.783124 Cell volume : (A**3) = 699.360547 758.371712 ** Time : 0.53500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.077060 1.365643 Potential energy (eV) = -1535.393539 -1540.190880 Total energy (eV) = -1534.316479 -1538.825238 Temperature (K) = 238.071371 301.859182 Pressure (GPa) = 0.902041 -0.006777 Cell parameter : a (A) = 9.299836 9.201509 Cell parameter : b (A) = 8.825974 9.137275 Cell parameter : c (A) = 8.964021 9.157307 Cell angle : alpha (o) = 85.315414 94.483500 Cell angle : beta (o) = 107.954154 95.264650 Cell angle : gamma (o) = 93.129618 94.767671 Cell volume : (A**3) = 697.264344 757.800615 ** Time : 0.54000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.083603 1.363031 Potential energy (eV) = -1536.091430 -1540.152922 Total energy (eV) = -1535.007827 -1538.789891 Temperature (K) = 239.517590 301.281945 Pressure (GPa) = 0.675733 -0.000465 Cell parameter : a (A) = 9.282733 9.202261 Cell parameter : b (A) = 8.854585 9.134657 Cell parameter : c (A) = 8.933427 9.155234 Cell angle : alpha (o) = 85.460394 94.399953 Cell angle : beta (o) = 107.849267 95.381175 Cell angle : gamma (o) = 92.889157 94.750277 Cell volume : (A**3) = 696.479838 757.232830 ** Time : 0.54500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.128535 1.360880 Potential energy (eV) = -1536.641984 -1540.120712 Total energy (eV) = -1535.513449 -1538.759832 Temperature (K) = 249.449467 300.806417 Pressure (GPa) = 0.394506 0.003158 Cell parameter : a (A) = 9.264026 9.202828 Cell parameter : b (A) = 8.888862 9.132402 Cell parameter : c (A) = 8.905260 9.152941 Cell angle : alpha (o) = 85.711612 94.320243 Cell angle : beta (o) = 107.636689 95.493611 Cell angle : gamma (o) = 92.652979 94.731036 Cell volume : (A**3) = 696.678021 756.677281 ** Time : 0.55000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.219524 1.359595 Potential energy (eV) = -1537.012283 -1540.092454 Total energy (eV) = -1535.792760 -1538.732859 Temperature (K) = 269.561364 300.522371 Pressure (GPa) = 0.152195 0.004510 Cell parameter : a (A) = 9.243164 9.203194 Cell parameter : b (A) = 8.925911 9.130525 Cell parameter : c (A) = 8.878957 9.150450 Cell angle : alpha (o) = 86.068347 94.245226 Cell angle : beta (o) = 107.330323 95.601217 Cell angle : gamma (o) = 92.433608 94.710150 Cell volume : (A**3) = 697.458663 756.138930 ** Time : 0.55500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354182 1.359546 Potential energy (eV) = -1537.225365 -1540.066624 Total energy (eV) = -1535.871183 -1538.707078 Temperature (K) = 299.326074 300.511594 Pressure (GPa) = 0.042666 0.004847 Cell parameter : a (A) = 9.220069 9.203346 Cell parameter : b (A) = 8.962860 9.129015 Cell parameter : c (A) = 8.854217 9.147781 Cell angle : alpha (o) = 86.526531 94.175688 Cell angle : beta (o) = 106.941867 95.703385 Cell angle : gamma (o) = 92.240756 94.687903 Cell volume : (A**3) = 698.479450 755.619475 ** Time : 0.56000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.497948 1.360782 Potential energy (eV) = -1537.355005 -1540.042413 Total energy (eV) = -1535.857057 -1538.681631 Temperature (K) = 331.103648 300.784737 Pressure (GPa) = 0.132393 0.005978 Cell parameter : a (A) = 9.195444 9.203276 Cell parameter : b (A) = 8.997500 9.127840 Cell parameter : c (A) = 8.831658 9.144959 Cell angle : alpha (o) = 87.077351 94.112310 Cell angle : beta (o) = 106.479041 95.799596 Cell angle : gamma (o) = 92.079767 94.664617 Cell volume : (A**3) = 699.588553 755.119199 ** Time : 0.56500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.579570 1.362718 Potential energy (eV) = -1537.489062 -1540.019817 Total energy (eV) = -1535.909493 -1538.657099 Temperature (K) = 349.145226 301.212706 Pressure (GPa) = 0.425571 0.009680 Cell parameter : a (A) = 9.170848 9.202989 Cell parameter : b (A) = 9.028800 9.126964 Cell parameter : c (A) = 8.813355 9.142024 Cell angle : alpha (o) = 87.707950 94.055635 Cell angle : beta (o) = 105.945347 95.889382 Cell angle : gamma (o) = 91.950052 94.640594 Cell volume : (A**3) = 700.920080 754.639561 ** Time : 0.57000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.557455 1.364426 Potential energy (eV) = -1537.675899 -1539.999256 Total energy (eV) = -1536.118444 -1538.634830 Temperature (K) = 344.257103 301.590289 Pressure (GPa) = 0.835137 0.016894 Cell parameter : a (A) = 9.148510 9.202511 Cell parameter : b (A) = 9.057132 9.126351 Cell parameter : c (A) = 8.802851 9.139049 Cell angle : alpha (o) = 88.403540 94.006055 Cell angle : beta (o) = 105.341335 95.972294 Cell angle : gamma (o) = 91.844600 94.616068 Cell volume : (A**3) = 702.900889 754.185713 ** Time : 0.57500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.481643 1.365445 Potential energy (eV) = -1537.911721 -1539.981104 Total energy (eV) = -1536.430078 -1538.615659 Temperature (K) = 327.499678 301.815588 Pressure (GPa) = 1.193166 0.027046 Cell parameter : a (A) = 9.130851 9.201888 Cell parameter : b (A) = 9.084013 9.125983 Cell parameter : c (A) = 8.804344 9.136139 Cell angle : alpha (o) = 89.149213 93.963821 Cell angle : beta (o) = 104.666220 96.047893 Cell angle : gamma (o) = 91.752154 94.591164 Cell volume : (A**3) = 706.130509 753.767841 ** Time : 0.58000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.429873 1.366001 Potential energy (eV) = -1538.176351 -1539.965546 Total energy (eV) = -1536.746478 -1538.599545 Temperature (K) = 316.056501 301.938354 Pressure (GPa) = 1.317299 0.037979 Cell parameter : a (A) = 9.119754 9.201180 Cell parameter : b (A) = 9.111259 9.125856 Cell parameter : c (A) = 8.821315 9.133425 Cell angle : alpha (o) = 89.930849 93.929054 Cell angle : beta (o) = 103.918743 96.115745 Cell angle : gamma (o) = 91.661902 94.565912 Cell volume : (A**3) = 711.150765 753.400453 ** Time : 0.58500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.427035 1.366522 Potential energy (eV) = -1538.449467 -1539.952588 Total energy (eV) = -1537.022433 -1538.586065 Temperature (K) = 315.429234 302.053661 Pressure (GPa) = 1.100322 0.046690 Cell parameter : a (A) = 9.115767 9.200450 Cell parameter : b (A) = 9.139789 9.125975 Cell parameter : c (A) = 8.855267 9.131047 Cell angle : alpha (o) = 90.735529 93.901759 Cell angle : beta (o) = 103.097050 96.175414 Cell angle : gamma (o) = 91.568088 94.540289 Cell volume : (A**3) = 718.189031 753.099501 ** Time : 0.59000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.449944 1.367229 Potential energy (eV) = -1538.696878 -1539.941946 Total energy (eV) = -1537.246934 -1538.574717 Temperature (K) = 320.493037 302.209927 Pressure (GPa) = 0.560858 0.050488 Cell parameter : a (A) = 9.117617 9.199748 Cell parameter : b (A) = 9.168720 9.126338 Cell parameter : c (A) = 8.905047 9.129132 Cell angle : alpha (o) = 91.551792 93.881844 Cell angle : beta (o) = 102.198208 96.226455 Cell angle : gamma (o) = 91.472666 94.514292 Cell volume : (A**3) = 726.983600 752.878179 ** Time : 0.59500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.470328 1.368096 Potential energy (eV) = -1538.867060 -1539.932913 Total energy (eV) = -1537.396733 -1538.564818 Temperature (K) = 324.998576 302.401428 Pressure (GPa) = -0.170523 0.047966 Cell parameter : a (A) = 9.122334 9.199097 Cell parameter : b (A) = 9.195248 9.126917 Cell parameter : c (A) = 8.966916 9.127769 Cell angle : alpha (o) = 92.370059 93.869140 Cell angle : beta (o) = 101.218419 96.268404 Cell angle : gamma (o) = 91.385905 94.488004 Cell volume : (A**3) = 736.762262 752.742751 ** Time : 0.60000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.480791 1.369035 Potential energy (eV) = -1538.905994 -1539.924356 Total energy (eV) = -1537.425203 -1538.555321 Temperature (K) = 327.311466 302.609012 Pressure (GPa) = -0.907363 0.039392 Cell parameter : a (A) = 9.125962 9.198488 Cell parameter : b (A) = 9.215392 9.127654 Cell parameter : c (A) = 9.035281 9.126998 Cell angle : alpha (o) = 93.183395 93.863426 Cell angle : beta (o) = 100.154661 96.300790 Cell angle : gamma (o) = 91.325175 94.461647 Cell volume : (A**3) = 746.384870 752.689769 ** Time : 0.60500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.488975 1.370026 Potential energy (eV) = -1538.771848 -1539.914831 Total energy (eV) = -1537.282873 -1538.544805 Temperature (K) = 329.120378 302.828114 Pressure (GPa) = -1.472233 0.026473 Cell parameter : a (A) = 9.124605 9.197877 Cell parameter : b (A) = 9.225302 9.128461 Cell parameter : c (A) = 9.103865 9.126807 Cell angle : alpha (o) = 93.988227 93.864457 Cell angle : beta (o) = 99.007271 96.323157 Cell angle : gamma (o) = 91.311962 94.435616 Cell volume : (A**3) = 754.611205 752.705649 ** Time : 0.61000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.500520 1.371096 Potential energy (eV) = -1538.436543 -1539.902714 Total energy (eV) = -1536.936023 -1538.531618 Temperature (K) = 331.672323 303.064542 Pressure (GPa) = -1.747372 0.011733 Cell parameter : a (A) = 9.115466 9.197202 Cell parameter : b (A) = 9.222621 9.129233 Cell parameter : c (A) = 9.167012 9.127136 Cell angle : alpha (o) = 94.784387 93.871998 Cell angle : beta (o) = 97.782249 96.335117 Cell angle : gamma (o) = 91.367717 94.410469 Cell volume : (A**3) = 760.415750 752.768846 ** Time : 0.61500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.513206 1.372251 Potential energy (eV) = -1537.877946 -1539.886252 Total energy (eV) = -1536.364741 -1538.514001 Temperature (K) = 334.476252 303.319922 Pressure (GPa) = -1.699291 -0.002221 Cell parameter : a (A) = 9.097575 9.196392 Cell parameter : b (A) = 9.207389 9.129868 Cell parameter : c (A) = 9.220722 9.127897 Cell angle : alpha (o) = 95.574372 93.885838 Cell angle : beta (o) = 96.492394 96.336396 Cell angle : gamma (o) = 91.509585 94.386885 Cell volume : (A**3) = 763.246197 752.854028 ** Time : 0.62000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.522331 1.373461 Potential energy (eV) = -1537.078295 -1539.863607 Total energy (eV) = -1535.555964 -1538.490146 Temperature (K) = 336.493229 303.587448 Pressure (GPa) = -1.376970 -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) = 96.362096 93.905808 Cell angle : beta (o) = 95.157228 96.326886 Cell angle : gamma (o) = 91.746973 94.365595 Cell volume : (A**3) = 763.135386 752.936942 ** Time : 0.62500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.525645 1.374679 Potential energy (eV) = -1536.037473 -1539.832998 Total energy (eV) = -1534.511828 -1538.458320 Temperature (K) = 337.225773 303.856555 Pressure (GPa) = -0.890610 -0.020370 Cell parameter : a (A) = 9.041317 9.194156 Cell parameter : b (A) = 9.151735 9.130462 Cell parameter : c (A) = 9.294557 9.130313 Cell angle : alpha (o) = 97.151543 93.931774 Cell angle : beta (o) = 93.802091 96.306688 Cell angle : gamma (o) = 92.079501 94.347307 Cell volume : (A**3) = 760.632790 752.998509 ** Time : 0.63000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.522550 1.375852 Potential energy (eV) = -1534.791690 -1539.792988 Total energy (eV) = -1533.269141 -1538.417136 Temperature (K) = 336.541628 304.115960 Pressure (GPa) = -0.377934 -0.023316 Cell parameter : a (A) = 9.008978 9.192686 Cell parameter : b (A) = 9.121521 9.130391 Cell parameter : c (A) = 9.316490 9.131790 Cell angle : alpha (o) = 97.945530 93.963629 Cell angle : beta (o) = 92.456694 96.276132 Cell angle : gamma (o) = 92.496480 94.332618 Cell volume : (A**3) = 756.593528 753.027041 ** Time : 0.63500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.512032 1.376925 Potential energy (eV) = -1533.421690 -1539.742820 Total energy (eV) = -1531.909659 -1538.365896 Temperature (K) = 334.216761 304.352974 Pressure (GPa) = 0.035511 -0.022997 Cell parameter : a (A) = 8.978060 9.190996 Cell parameter : b (A) = 9.096936 9.130127 Cell parameter : c (A) = 9.331026 9.133359 Cell angle : alpha (o) = 98.744663 94.001275 Cell angle : beta (o) = 91.153336 96.235795 Cell angle : gamma (o) = 92.977811 94.321950 Cell volume : (A**3) = 751.912182 753.018262 ** Time : 0.64000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.493147 1.377833 Potential energy (eV) = -1532.044573 -1539.682678 Total energy (eV) = -1530.551426 -1538.304845 Temperature (K) = 330.042504 304.553674 Pressure (GPa) = 0.272135 -0.020832 Cell parameter : a (A) = 8.950532 9.189118 Cell parameter : b (A) = 9.082124 9.129752 Cell parameter : c (A) = 9.339830 9.134972 Cell angle : alpha (o) = 99.546589 94.044598 Cell angle : beta (o) = 89.924938 96.186492 Cell angle : gamma (o) = 93.496031 94.315497 Cell volume : (A**3) = 747.295531 752.973554 ** Time : 0.64500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466343 1.378519 Potential energy (eV) = -1530.795017 -1539.613781 Total energy (eV) = -1529.328674 -1538.235262 Temperature (K) = 324.117898 304.705335 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) = 100.345647 94.093443 Cell angle : beta (o) = 88.802994 96.129255 Cell angle : gamma (o) = 94.019144 94.313200 Cell volume : (A**3) = 743.138241 752.897311 ** Time : 0.65000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.433269 1.378940 Potential energy (eV) = -1529.803545 -1539.538318 Total energy (eV) = -1528.370276 -1538.159378 Temperature (K) = 316.807139 304.798425 Pressure (GPa) = 0.231218 -0.016469 Cell parameter : a (A) = 8.906048 9.184923 Cell parameter : b (A) = 9.089336 9.129054 Cell parameter : c (A) = 9.342239 9.138172 Cell angle : alpha (o) = 101.132957 94.147593 Cell angle : beta (o) = 87.815422 96.065303 Cell angle : gamma (o) = 94.513927 94.314744 Cell volume : (A**3) = 739.518693 752.794398 ** Time : 0.65500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.395578 1.379067 Potential energy (eV) = -1529.174980 -1539.459208 Total energy (eV) = -1527.779402 -1538.080141 Temperature (K) = 308.476119 304.826499 Pressure (GPa) = 0.088210 -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) = 101.896859 94.206748 Cell angle : beta (o) = 86.984277 95.995982 Cell angle : gamma (o) = 94.949429 94.319589 Cell volume : (A**3) = 736.291303 752.668421 ** Time : 0.66000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.354221 1.378879 Potential energy (eV) = -1528.968749 -1539.379735 Total energy (eV) = -1527.614528 -1538.000856 Temperature (K) = 299.334566 304.784894 Pressure (GPa) = -0.021429 -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) = 102.623505 94.270511 Cell angle : beta (o) = 86.323447 95.922705 Cell angle : gamma (o) = 95.300208 94.327018 Cell volume : (A**3) = 733.228034 752.521145 ** Time : 0.66500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.309459 1.378357 Potential energy (eV) = -1529.185677 -1539.303088 Total energy (eV) = -1527.876217 -1537.924731 Temperature (K) = 289.440541 304.669523 Pressure (GPa) = -0.036404 -0.016070 Cell parameter : a (A) = 8.844492 9.177722 Cell parameter : b (A) = 9.179034 9.129386 Cell parameter : c (A) = 9.297718 9.142216 Cell angle : alpha (o) = 103.297310 94.338382 Cell angle : beta (o) = 85.836670 95.846870 Cell angle : gamma (o) = 95.548701 94.336203 Cell volume : (A**3) = 730.157040 752.352994 ** Time : 0.67000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.261303 1.377483 Potential energy (eV) = -1529.768098 -1539.231931 Total energy (eV) = -1528.506795 -1537.854448 Temperature (K) = 278.796255 304.476439 Pressure (GPa) = 0.063213 -0.015547 Cell parameter : a (A) = 8.821692 9.175065 Cell parameter : b (A) = 9.220830 9.130068 Cell parameter : c (A) = 9.268031 9.143155 Cell angle : alpha (o) = 103.901128 94.409746 Cell angle : beta (o) = 85.516378 95.769777 Cell angle : gamma (o) = 95.686171 94.346278 Cell volume : (A**3) = 727.056852 752.164217 ** Time : 0.67500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.210628 1.376247 Potential energy (eV) = -1530.618264 -1539.168127 Total energy (eV) = -1529.407636 -1537.791879 Temperature (K) = 267.594974 304.203243 Pressure (GPa) = 0.251108 -0.013635 Cell parameter : a (A) = 8.799610 9.172284 Cell parameter : b (A) = 9.264495 9.131064 Cell parameter : c (A) = 9.232186 9.143815 Cell angle : alpha (o) = 104.416344 94.483869 Cell angle : beta (o) = 85.343971 95.692549 Cell angle : gamma (o) = 95.712121 94.356395 Cell volume : (A**3) = 724.082576 751.956204 ** Time : 0.68000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.160757 1.374663 Potential energy (eV) = -1531.632811 -1539.112720 Total energy (eV) = -1530.472055 -1537.738057 Temperature (K) = 256.571597 303.853010 Pressure (GPa) = 0.460192 -0.010199 Cell parameter : a (A) = 8.781135 9.169408 Cell parameter : b (A) = 9.307839 9.132364 Cell parameter : c (A) = 9.192066 9.144170 Cell angle : alpha (o) = 104.823493 94.559895 Cell angle : beta (o) = 85.292172 95.616076 Cell angle : gamma (o) = 95.632640 94.365779 Cell volume : (A**3) = 721.519526 751.732405 ** Time : 0.68500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.116937 1.372782 Potential energy (eV) = -1532.736265 -1539.066176 Total energy (eV) = -1531.619328 -1537.693395 Temperature (K) = 246.885851 303.437191 Pressure (GPa) = 0.602238 -0.005754 Cell parameter : a (A) = 8.769524 9.166489 Cell parameter : b (A) = 9.348703 9.133943 Cell parameter : c (A) = 9.149736 9.144210 Cell angle : alpha (o) = 105.104117 94.636860 Cell angle : beta (o) = 85.329766 95.540993 Cell angle : gamma (o) = 95.458642 94.373756 Cell volume : (A**3) = 719.677986 751.498432 ** Time : 0.69000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.081969 1.370674 Potential energy (eV) = -1533.885951 -1539.028638 Total energy (eV) = -1532.803982 -1537.657964 Temperature (K) = 239.156497 302.971389 Pressure (GPa) = 0.602801 -0.001352 Cell parameter : a (A) = 8.767514 9.163598 Cell parameter : b (A) = 9.384817 9.135761 Cell parameter : c (A) = 9.106863 9.143940 Cell angle : alpha (o) = 105.244053 94.713724 Cell angle : beta (o) = 85.428111 95.467711 Cell angle : gamma (o) = 95.204753 94.379778 Cell volume : (A**3) = 718.762545 751.261215 ** Time : 0.69500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.053628 1.368393 Potential energy (eV) = -1535.042612 -1538.999962 Total energy (eV) = -1533.988984 -1537.631569 Temperature (K) = 232.892135 302.467222 Pressure (GPa) = 0.438178 0.001810 Cell parameter : a (A) = 8.776541 9.160813 Cell parameter : b (A) = 9.413785 9.137761 Cell parameter : c (A) = 9.064296 9.143367 Cell angle : alpha (o) = 105.237359 94.789434 Cell angle : beta (o) = 85.567535 95.396487 Cell angle : gamma (o) = 94.888956 94.383441 Cell volume : (A**3) = 718.766030 751.027437 ** Time : 0.70000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.030512 1.365980 Potential energy (eV) = -1536.141262 -1538.979543 Total energy (eV) = -1535.110750 -1537.613563 Temperature (K) = 227.782557 301.933760 Pressure (GPa) = 0.152532 0.002885 Cell parameter : a (A) = 8.796327 9.158210 Cell parameter : b (A) = 9.433291 9.139872 Cell parameter : c (A) = 9.022009 9.142500 Cell angle : alpha (o) = 105.089348 94.863004 Cell angle : beta (o) = 85.741225 95.327521 Cell angle : gamma (o) = 94.532224 94.384504 Cell volume : (A**3) = 719.436927 750.801790 ** Time : 0.70500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.020937 1.363533 Potential energy (eV) = -1537.095566 -1538.966181 Total energy (eV) = -1536.074629 -1537.602648 Temperature (K) = 225.666013 301.392854 Pressure (GPa) = -0.155858 0.001756 Cell parameter : a (A) = 8.824975 9.155847 Cell parameter : b (A) = 9.441477 9.142011 Cell parameter : c (A) = 8.979457 9.141343 Cell angle : alpha (o) = 104.817188 94.933601 Cell angle : beta (o) = 85.955169 95.261050 Cell angle : gamma (o) = 94.157104 94.382891 Cell volume : (A**3) = 720.343472 750.585774 ** Time : 0.71000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.046383 1.361299 Potential energy (eV) = -1537.831512 -1538.958191 Total energy (eV) = -1536.785130 -1537.596891 Temperature (K) = 231.290520 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) = 8.936233 9.139899 Cell angle : alpha (o) = 104.447234 95.000599 Cell angle : beta (o) = 86.224427 95.197412 Cell angle : gamma (o) = 93.784619 94.378678 Cell volume : (A**3) = 721.018455 750.377553 ** Time : 0.71500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.135087 1.359717 Potential energy (eV) = -1538.322149 -1538.953743 Total energy (eV) = -1537.187062 -1537.594025 Temperature (K) = 250.897622 300.549514 Pressure (GPa) = -0.403207 -0.003688 Cell parameter : a (A) = 8.896868 9.151963 Cell parameter : b (A) = 9.421310 9.146030 Cell parameter : c (A) = 8.892784 9.138171 Cell angle : alpha (o) = 104.009382 95.063597 Cell angle : beta (o) = 86.567294 95.137062 Cell angle : gamma (o) = 93.429866 94.372043 Cell volume : (A**3) = 721.134688 750.173058 ** Time : 0.72000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.289928 1.359233 Potential energy (eV) = -1538.589309 -1538.951212 Total energy (eV) = -1537.299381 -1537.591979 Temperature (K) = 285.123382 300.442388 Pressure (GPa) = -0.218465 -0.005182 Cell parameter : a (A) = 8.934415 9.150453 Cell parameter : b (A) = 9.394763 9.147757 Cell parameter : c (A) = 8.851004 9.136177 Cell angle : alpha (o) = 103.530286 95.122394 Cell angle : beta (o) = 86.999460 95.080551 Cell angle : gamma (o) = 93.097816 94.363194 Cell volume : (A**3) = 720.646451 749.968012 ** Time : 0.72500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.444992 1.359824 Potential energy (eV) = -1538.678893 -1538.949334 Total energy (eV) = -1537.233901 -1537.589510 Temperature (K) = 319.398363 300.573119 Pressure (GPa) = 0.133325 -0.004232 Cell parameter : a (A) = 8.970718 9.149213 Cell parameter : b (A) = 9.360234 9.149222 Cell parameter : c (A) = 8.814469 9.133958 Cell angle : alpha (o) = 103.028531 95.176919 Cell angle : beta (o) = 87.530265 95.028480 Cell angle : gamma (o) = 92.781893 94.352289 Cell volume : (A**3) = 719.838010 749.760219 ** Time : 0.73000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.515363 1.360890 Potential energy (eV) = -1538.663259 -1538.947374 Total energy (eV) = -1537.147896 -1537.586485 Temperature (K) = 334.953084 300.808598 Pressure (GPa) = 0.534021 -0.000549 Cell parameter : a (A) = 9.005397 9.148228 Cell parameter : b (A) = 9.320633 9.150396 Cell parameter : c (A) = 8.788035 9.131589 Cell angle : alpha (o) = 102.514275 95.227175 Cell angle : beta (o) = 88.162125 94.981450 Cell angle : gamma (o) = 92.467915 94.339382 Cell volume : (A**3) = 719.244409 749.551206 ** Time : 0.73500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.504627 1.361867 Potential energy (eV) = -1538.628958 -1538.945208 Total energy (eV) = -1537.124331 -1537.583341 Temperature (K) = 332.580102 301.024731 Pressure (GPa) = 0.865562 0.005343 Cell parameter : a (A) = 9.038808 9.147484 Cell parameter : b (A) = 9.278829 9.151270 Cell parameter : c (A) = 8.776662 9.129174 Cell angle : alpha (o) = 101.992700 95.273199 Cell angle : beta (o) = 88.892061 94.940025 Cell angle : gamma (o) = 92.142737 94.324439 Cell volume : (A**3) = 719.474908 749.346606 ** Time : 0.74000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.477962 1.362652 Potential energy (eV) = -1538.629031 -1538.943072 Total energy (eV) = -1537.151069 -1537.580420 Temperature (K) = 326.686135 301.198119 Pressure (GPa) = 1.054526 0.012421 Cell parameter : a (A) = 9.071675 9.146971 Cell parameter : b (A) = 9.237359 9.151852 Cell parameter : c (A) = 8.784082 9.126843 Cell angle : alpha (o) = 101.467381 95.315051 Cell angle : beta (o) = 89.712678 94.904705 Cell angle : gamma (o) = 91.801904 94.307395 Cell volume : (A**3) = 721.040184 749.155346 ** Time : 0.74500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.479538 1.363436 Potential energy (eV) = -1538.688871 -1538.941366 Total energy (eV) = -1537.209333 -1537.577930 Temperature (K) = 327.034338 301.371516 Pressure (GPa) = 1.052155 0.019344 Cell parameter : a (A) = 9.104762 9.146688 Cell parameter : b (A) = 9.198117 9.152162 Cell parameter : c (A) = 8.812018 9.124730 Cell angle : alpha (o) = 100.939875 95.352802 Cell angle : beta (o) = 90.610837 94.875888 Cell angle : gamma (o) = 91.451810 94.288230 Cell volume : (A**3) = 724.243176 748.988150 ** Time : 0.75000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.495189 1.364315 Potential energy (eV) = -1538.806361 -1538.940466 Total energy (eV) = -1537.311172 -1537.576151 Temperature (K) = 330.493900 301.565666 Pressure (GPa) = 0.826327 0.024596 Cell parameter : a (A) = 9.138391 9.146633 Cell parameter : b (A) = 9.161939 9.152228 Cell parameter : c (A) = 8.859902 9.122964 Cell angle : alpha (o) = 100.405672 95.386488 Cell angle : beta (o) = 91.565210 94.853816 Cell angle : gamma (o) = 91.107726 94.267026 Cell volume : (A**3) = 729.104361 748.855592 ** Time : 0.75500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.484458 1.365110 Potential energy (eV) = -1538.929620 -1538.940394 Total energy (eV) = -1537.445162 -1537.575284 Temperature (K) = 328.121886 301.741535 Pressure (GPa) = 0.391869 0.026822 Cell parameter : a (A) = 9.171880 9.146800 Cell parameter : b (A) = 9.128385 9.152070 Cell parameter : c (A) = 8.924753 9.121651 Cell angle : alpha (o) = 99.850343 95.416050 Cell angle : beta (o) = 92.545916 94.838532 Cell angle : gamma (o) = 90.790927 94.244006 Cell volume : (A**3) = 735.303910 748.765845 ** Time : 0.76000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.448638 1.365660 Potential energy (eV) = -1538.984110 -1538.940682 Total energy (eV) = -1537.535471 -1537.575022 Temperature (K) = 320.204458 301.863001 Pressure (GPa) = -0.167460 0.025297 Cell parameter : a (A) = 9.203251 9.147171 Cell parameter : b (A) = 9.095972 9.151701 Cell parameter : c (A) = 9.001294 9.120860 Cell angle : alpha (o) = 99.249995 95.441273 Cell angle : beta (o) = 93.518287 94.829846 Cell angle : gamma (o) = 90.526114 94.219546 Cell volume : (A**3) = 742.181999 748.722531 ** Time : 0.76500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.425525 1.366051 Potential energy (eV) = -1538.924820 -1538.940578 Total energy (eV) = -1537.499295 -1537.574527 Temperature (K) = 315.095405 301.949488 Pressure (GPa) = -0.718520 0.020212 Cell parameter : a (A) = 9.229549 9.147710 Cell parameter : b (A) = 9.062782 9.151119 Cell parameter : c (A) = 9.082642 9.120610 Cell angle : alpha (o) = 98.576929 95.461767 Cell angle : beta (o) = 94.449395 94.827360 Cell angle : gamma (o) = 90.338985 94.194183 Cell volume : (A**3) = 748.843002 748.723318 ** Time : 0.77000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.434752 1.366497 Potential energy (eV) = -1538.752974 -1538.939360 Total energy (eV) = -1537.318222 -1537.572863 Temperature (K) = 317.134950 302.048094 Pressure (GPa) = -1.128174 0.012608 Cell parameter : a (A) = 9.247730 9.148359 Cell parameter : b (A) = 9.027176 9.150315 Cell parameter : c (A) = 9.161568 9.120876 Cell angle : alpha (o) = 97.807505 95.476999 Cell angle : beta (o) = 95.313854 94.830519 Cell angle : gamma (o) = 90.253650 94.168595 Cell volume : (A**3) = 754.357402 748.759903 ** Time : 0.77500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.459366 1.367096 Potential energy (eV) = -1538.488431 -1538.936451 Total energy (eV) = -1537.029065 -1537.569354 Temperature (K) = 322.575625 302.180530 Pressure (GPa) = -1.309364 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) = 96.928390 95.486363 Cell angle : beta (o) = 96.096641 94.838687 Cell angle : gamma (o) = 90.289978 94.143572 Cell volume : (A**3) = 757.996427 748.819493 ** Time : 0.78000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.471808 1.367768 Potential energy (eV) = -1538.135762 -1538.931318 Total energy (eV) = -1536.663953 -1537.563550 Temperature (K) = 325.325893 302.328898 Pressure (GPa) = -1.241174 -0.003970 Cell parameter : a (A) = 9.253288 9.149720 Cell parameter : b (A) = 8.946995 9.147973 Cell parameter : c (A) = 9.289515 9.122669 Cell angle : alpha (o) = 95.939554 95.489268 Cell angle : beta (o) = 96.792997 94.851215 Cell angle : gamma (o) = 90.461050 94.119966 Cell volume : (A**3) = 759.411929 748.887394 ** Time : 0.78500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.466062 1.368394 Potential energy (eV) = -1537.683264 -1538.923369 Total energy (eV) = -1536.217202 -1537.554975 Temperature (K) = 324.055686 302.467285 Pressure (GPa) = -0.965118 -0.010096 Cell parameter : a (A) = 9.242054 9.150308 Cell parameter : b (A) = 8.904716 9.146424 Cell parameter : c (A) = 9.332819 9.124007 Cell angle : alpha (o) = 94.854437 95.485225 Cell angle : beta (o) = 97.406705 94.867492 Cell angle : gamma (o) = 90.771005 94.098635 Cell volume : (A**3) = 758.699467 748.949891 ** Time : 0.79000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.454951 1.368941 Potential energy (eV) = -1537.128167 -1538.912007 Total energy (eV) = -1535.673216 -1537.543065 Temperature (K) = 321.599762 302.588377 Pressure (GPa) = -0.570381 -0.013673 Cell parameter : a (A) = 9.225257 9.150783 Cell parameter : b (A) = 8.864275 9.144638 Cell parameter : c (A) = 9.362439 9.125516 Cell angle : alpha (o) = 93.698155 95.473914 Cell angle : beta (o) = 97.947758 94.886987 Cell angle : gamma (o) = 91.213750 94.080376 Cell volume : (A**3) = 756.331461 748.996610 ** 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) = 319.551180 302.695061 Pressure (GPa) = -0.170346 -0.014719 Cell parameter : a (A) = 9.206851 9.151135 Cell parameter : b (A) = 8.828621 9.142651 Cell parameter : c (A) = 9.380549 9.127120 Cell angle : alpha (o) = 92.504429 95.455238 Cell angle : beta (o) = 98.429818 94.909269 Cell angle : gamma (o) = 91.773171 94.065865 Cell volume : (A**3) = 752.990062 749.021726 ** Time : 0.80000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.433024 1.369822 Potential energy (eV) = -1535.833569 -1538.877659 Total energy (eV) = -1534.400545 -1537.507837 Temperature (K) = 316.753080 302.782924 Pressure (GPa) = 0.131220 -0.013878 Cell parameter : a (A) = 9.190594 9.151382 Cell parameter : b (A) = 8.800159 9.140510 Cell parameter : c (A) = 9.389881 9.128762 Cell angle : alpha (o) = 91.311890 95.429342 Cell angle : beta (o) = 98.867576 94.934009 Cell angle : gamma (o) = 92.424963 94.055610 Cell volume : (A**3) = 749.358862 749.023833 ** Time : 0.80500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.410480 1.370074 Potential energy (eV) = -1535.210748 -1538.854883 Total energy (eV) = -1533.800268 -1537.484809 Temperature (K) = 311.770076 302.838744 Pressure (GPa) = 0.273495 -0.012156 Cell parameter : a (A) = 9.179272 9.151555 Cell parameter : b (A) = 8.780093 9.138272 Cell parameter : c (A) = 9.392818 9.130402 Cell angle : alpha (o) = 90.160391 95.396616 Cell angle : beta (o) = 99.274273 94.960967 Cell angle : gamma (o) = 93.139415 94.049919 Cell volume : (A**3) = 745.944257 749.004705 ** Time : 0.81000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.377917 1.370123 Potential energy (eV) = -1534.699295 -1538.829231 Total energy (eV) = -1533.321378 -1537.459109 Temperature (K) = 304.572267 302.849445 Pressure (GPa) = 0.255293 -0.010553 Cell parameter : a (A) = 9.174257 9.151695 Cell parameter : b (A) = 8.768154 9.135987 Cell parameter : c (A) = 9.390822 9.132010 Cell angle : alpha (o) = 89.087701 95.357672 Cell angle : beta (o) = 99.659688 94.989971 Cell angle : gamma (o) = 93.884224 94.048896 Cell volume : (A**3) = 742.981013 748.967522 ** Time : 0.81500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.338865 1.369931 Potential energy (eV) = -1534.370648 -1538.801878 Total energy (eV) = -1533.031782 -1537.431947 Temperature (K) = 295.940355 302.807058 Pressure (GPa) = 0.128686 -0.009735 Cell parameter : a (A) = 9.175466 9.151841 Cell parameter : b (A) = 8.762774 9.133697 Cell parameter : c (A) = 9.384323 9.133558 Cell angle : alpha (o) = 88.126654 95.313310 Cell angle : beta (o) = 100.028782 95.020884 Cell angle : gamma (o) = 94.626879 94.052442 Cell volume : (A**3) = 740.439682 748.915204 ** Time : 0.82000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.295816 1.369479 Potential energy (eV) = -1534.283789 -1538.774329 Total energy (eV) = -1532.987973 -1537.404850 Temperature (K) = 286.424837 302.707166 Pressure (GPa) = -0.024969 -0.009858 Cell parameter : a (A) = 9.181683 9.152023 Cell parameter : b (A) = 8.761646 9.131429 Cell parameter : c (A) = 9.373023 9.135018 Cell angle : alpha (o) = 87.302820 95.264465 Cell angle : beta (o) = 100.381099 95.053569 Cell angle : gamma (o) = 95.336679 94.060273 Cell volume : (A**3) = 738.117237 748.849362 ** Time : 0.82500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.249429 1.368751 Potential energy (eV) = -1534.471600 -1538.748251 Total energy (eV) = -1533.222171 -1537.379500 Temperature (K) = 276.171545 302.546345 Pressure (GPa) = -0.124997 -0.010588 Cell parameter : a (A) = 9.191099 9.152260 Cell parameter : b (A) = 8.762460 9.129192 Cell parameter : c (A) = 9.356410 9.136360 Cell angle : alpha (o) = 86.632828 95.212153 Cell angle : beta (o) = 100.710959 95.087856 Cell angle : gamma (o) = 95.986510 94.071947 Cell volume : (A**3) = 735.770200 748.770095 ** Time : 0.83000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.200297 1.367737 Potential energy (eV) = -1534.928979 -1538.725244 Total energy (eV) = -1533.728682 -1537.357507 Temperature (K) = 265.311600 302.322039 Pressure (GPa) = -0.117362 -0.011267 Cell parameter : a (A) = 9.201888 9.152559 Cell parameter : b (A) = 8.763599 9.126990 Cell parameter : c (A) = 9.334302 9.137552 Cell angle : alpha (o) = 86.123584 95.157402 Cell angle : beta (o) = 101.008373 95.123522 Cell angle : gamma (o) = 96.554315 94.086901 Cell volume : (A**3) = 733.243231 748.676559 ** Time : 0.83500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.150609 1.366436 Potential energy (eV) = -1535.608658 -1538.706582 Total energy (eV) = -1534.458048 -1537.340145 Temperature (K) = 254.328656 302.034653 Pressure (GPa) = 0.009526 -0.011184 Cell parameter : a (A) = 9.212650 9.152919 Cell parameter : b (A) = 8.764581 9.124820 Cell parameter : c (A) = 9.307205 9.138568 Cell angle : alpha (o) = 85.772524 95.101205 Cell angle : beta (o) = 101.260517 95.160270 Cell angle : gamma (o) = 97.024057 94.104489 Cell volume : (A**3) = 730.552444 748.568032 ** Time : 0.84000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.105036 1.364880 Potential energy (eV) = -1536.428798 -1538.693023 Total energy (eV) = -1535.323763 -1537.328143 Temperature (K) = 244.255080 301.690727 Pressure (GPa) = 0.221234 -0.009841 Cell parameter : a (A) = 9.222631 9.153334 Cell parameter : b (A) = 8.766131 9.122685 Cell parameter : c (A) = 9.276387 9.139388 Cell angle : alpha (o) = 85.569024 95.044466 Cell angle : beta (o) = 101.453634 95.197731 Cell angle : gamma (o) = 97.386034 94.124022 Cell volume : (A**3) = 727.898951 748.445002 ** Time : 0.84500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.070821 1.363140 Potential energy (eV) = -1537.290707 -1538.684726 Total energy (eV) = -1536.219887 -1537.321585 Temperature (K) = 236.692258 301.306121 Pressure (GPa) = 0.446373 -0.007172 Cell parameter : a (A) = 9.231681 9.153797 Cell parameter : b (A) = 8.769857 9.120597 Cell parameter : c (A) = 9.243633 9.140005 Cell angle : alpha (o) = 85.496955 94.987972 Cell angle : beta (o) = 101.575262 95.235467 Cell angle : gamma (o) = 97.636655 94.144807 Cell volume : (A**3) = 725.609882 748.309883 ** Time : 0.85000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.056103 1.361334 Potential energy (eV) = -1538.097428 -1538.681271 Total energy (eV) = -1537.041325 -1537.319937 Temperature (K) = 233.439131 300.906903 Pressure (GPa) = 0.598171 -0.003627 Cell parameter : a (A) = 9.240028 9.154305 Cell parameter : b (A) = 8.777613 9.118580 Cell parameter : c (A) = 9.210775 9.140422 Cell angle : alpha (o) = 85.538111 94.932385 Cell angle : beta (o) = 101.616620 95.273004 Cell angle : gamma (o) = 97.777891 94.166178 Cell volume : (A**3) = 724.025896 748.167036 ** Time : 0.85500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.065848 1.359606 Potential energy (eV) = -1538.763127 -1538.681750 Total energy (eV) = -1537.697279 -1537.322143 Temperature (K) = 235.593234 300.524952 Pressure (GPa) = 0.605045 -0.000071 Cell parameter : a (A) = 9.247941 9.154852 Cell parameter : b (A) = 8.790742 9.116662 Cell parameter : c (A) = 9.179132 9.140648 Cell angle : alpha (o) = 85.675700 94.878252 Cell angle : beta (o) = 101.574588 95.309855 Cell angle : gamma (o) = 97.816525 94.187525 Cell volume : (A**3) = 723.371104 748.022030 ** Time : 0.86000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.098605 1.358089 Potential energy (eV) = -1539.215391 -1538.684852 Total energy (eV) = -1538.116786 -1537.326763 Temperature (K) = 242.833746 300.189538 Pressure (GPa) = 0.441438 0.002496 Cell parameter : a (A) = 9.255420 9.155437 Cell parameter : b (A) = 8.809435 9.114876 Cell parameter : c (A) = 9.149088 9.140697 Cell angle : alpha (o) = 85.896779 94.826034 Cell angle : beta (o) = 101.452390 95.345567 Cell angle : gamma (o) = 97.763007 94.208312 Cell volume : (A**3) = 723.649332 747.880328 ** Time : 0.86500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.151297 1.356894 Potential energy (eV) = -1539.405623 -1538.689018 Total energy (eV) = -1538.254326 -1537.332125 Temperature (K) = 254.480628 299.925325 Pressure (GPa) = 0.148440 0.003337 Cell parameter : a (A) = 9.261994 9.156053 Cell parameter : b (A) = 8.832446 9.113244 Cell parameter : c (A) = 9.120001 9.140577 Cell angle : alpha (o) = 86.192894 94.776131 Cell angle : beta (o) = 101.258186 95.379744 Cell angle : gamma (o) = 97.629604 94.228089 Cell volume : (A**3) = 724.608126 747.745807 ** Time : 0.87000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.237434 1.356207 Potential energy (eV) = -1539.338223 -1538.692750 Total energy (eV) = -1538.100789 -1537.336543 Temperature (K) = 273.520093 299.773571 Pressure (GPa) = -0.162907 0.002376 Cell parameter : a (A) = 9.266704 9.156689 Cell parameter : b (A) = 8.857316 9.111773 Cell parameter : c (A) = 9.090586 9.140290 Cell angle : alpha (o) = 86.559383 94.728909 Cell angle : beta (o) = 101.001730 95.412055 Cell angle : gamma (o) = 97.427728 94.246477 Cell volume : (A**3) = 725.800381 747.619684 ** Time : 0.87500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.404677 1.356484 Potential energy (eV) = -1539.108598 -1538.695126 Total energy (eV) = -1537.703921 -1537.338642 Temperature (K) = 310.487290 299.834792 Pressure (GPa) = -0.330645 0.000470 Cell parameter : a (A) = 9.268339 9.157327 Cell parameter : b (A) = 8.881144 9.110455 Cell parameter : c (A) = 9.059850 9.139830 Cell angle : alpha (o) = 86.994908 94.684714 Cell angle : beta (o) = 100.690628 95.442218 Cell angle : gamma (o) = 97.164852 94.263154 Cell volume : (A**3) = 726.753464 747.500448 ** Time : 0.88000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.670359 1.358267 Potential energy (eV) = -1538.902049 -1538.696302 Total energy (eV) = -1537.231690 -1537.338034 Temperature (K) = 369.213190 300.228987 Pressure (GPa) = -0.199814 -0.000669 Cell parameter : a (A) = 9.265950 9.157944 Cell parameter : b (A) = 8.901761 9.109269 Cell parameter : c (A) = 9.028403 9.139197 Cell angle : alpha (o) = 87.502169 94.643905 Cell angle : beta (o) = 100.328467 95.469981 Cell angle : gamma (o) = 96.841805 94.277805 Cell volume : (A**3) = 727.219872 747.385218 ** Time : 0.88500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.830138 1.360933 Potential energy (eV) = -1538.877526 -1538.697325 Total energy (eV) = -1537.047388 -1537.336392 Temperature (K) = 404.530445 300.818261 Pressure (GPa) = 0.254164 0.000771 Cell parameter : a (A) = 9.259487 9.158518 Cell parameter : b (A) = 8.918950 9.108194 Cell parameter : c (A) = 8.999547 9.138408 Cell angle : alpha (o) = 88.088104 94.606866 Cell angle : beta (o) = 99.916631 95.495103 Cell angle : gamma (o) = 96.451861 94.290088 Cell volume : (A**3) = 727.411164 747.272370 ** Time : 0.89000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.663849 1.362635 Potential energy (eV) = -1539.013876 -1538.699104 Total energy (eV) = -1537.350028 -1537.336469 Temperature (K) = 367.774183 301.194418 Pressure (GPa) = 0.841777 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) = 88.760347 94.574021 Cell angle : beta (o) = 99.458964 95.517372 Cell angle : gamma (o) = 95.984437 94.299607 Cell volume : (A**3) = 728.026025 747.164244 ** Time : 0.89500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407747 1.362887 Potential energy (eV) = -1539.193457 -1538.701866 Total energy (eV) = -1537.785710 -1537.338978 Temperature (K) = 311.165778 301.250124 Pressure (GPa) = 1.278064 0.012590 Cell parameter : a (A) = 9.240350 9.159487 Cell parameter : b (A) = 8.953637 9.106363 Cell parameter : c (A) = 8.972616 9.136591 Cell angle : alpha (o) = 89.521583 94.545795 Cell angle : beta (o) = 98.964079 95.536627 Cell angle : gamma (o) = 95.434250 94.305946 Cell volume : (A**3) = 729.969038 747.068182 ** Time : 0.90000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.318162 1.362639 Potential energy (eV) = -1539.376058 -1538.705611 Total energy (eV) = -1538.057895 -1537.342972 Temperature (K) = 291.364278 301.195202 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) = 90.366948 94.522579 Cell angle : beta (o) = 98.441711 95.552767 Cell angle : gamma (o) = 94.808391 94.308737 Cell volume : (A**3) = 733.928747 746.995185 ** Time : 0.90500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.376736 1.362716 Potential energy (eV) = -1539.561773 -1538.710341 Total energy (eV) = -1538.185037 -1537.347625 Temperature (K) = 304.311349 301.212419 Pressure (GPa) = 0.946834 0.024843 Cell parameter : a (A) = 9.226613 9.160260 Cell parameter : b (A) = 9.011095 9.105130 Cell parameter : c (A) = 9.014269 9.135074 Cell angle : alpha (o) = 91.284328 94.504688 Cell angle : beta (o) = 97.897303 95.565720 Cell angle : gamma (o) = 94.125541 94.307725 Cell volume : (A**3) = 740.036001 746.956736 ** Time : 0.91000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.448119 1.363186 Potential energy (eV) = -1539.708076 -1538.715823 Total energy (eV) = -1538.259957 -1537.352638 Temperature (K) = 320.089592 301.316139 Pressure (GPa) = 0.201839 0.025562 Cell parameter : a (A) = 9.222261 9.160600 Cell parameter : b (A) = 9.049707 9.104826 Cell parameter : c (A) = 9.059213 9.134657 Cell angle : alpha (o) = 92.255967 94.492332 Cell angle : beta (o) = 97.329318 95.575410 Cell angle : gamma (o) = 93.412461 94.302806 Cell volume : (A**3) = 747.721054 746.960936 ** Time : 0.91500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.453563 1.363680 Potential energy (eV) = -1539.753929 -1538.721496 Total energy (eV) = -1538.300366 -1537.357816 Temperature (K) = 321.292945 301.425302 Pressure (GPa) = -0.675485 0.021459 Cell parameter : a (A) = 9.215768 9.160902 Cell parameter : b (A) = 9.090253 9.104746 Cell parameter : c (A) = 9.112795 9.134538 Cell angle : alpha (o) = 93.261383 94.485606 Cell angle : beta (o) = 96.730226 95.581720 Cell angle : gamma (o) = 92.702685 94.294062 Cell volume : (A**3) = 755.807637 747.009279 ** Time : 0.92000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.423795 1.364006 Potential energy (eV) = -1539.674317 -1538.726674 Total energy (eV) = -1538.250522 -1537.362668 Temperature (K) = 314.713165 301.497519 Pressure (GPa) = -1.424540 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) = 94.281005 94.484494 Cell angle : beta (o) = 96.090353 95.584485 Cell angle : gamma (o) = 92.036224 94.281791 Cell volume : (A**3) = 762.821899 747.095217 ** Time : 0.92500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.407767 1.364243 Potential energy (eV) = -1539.486007 -1538.730779 Total energy (eV) = -1538.078240 -1537.366536 Temperature (K) = 311.170335 301.549804 Pressure (GPa) = -1.840430 0.003303 Cell parameter : a (A) = 9.179970 9.161232 Cell parameter : b (A) = 9.156976 9.105151 Cell parameter : c (A) = 9.215013 9.135149 Cell angle : alpha (o) = 95.298881 94.488896 Cell angle : beta (o) = 95.402363 95.583500 Cell angle : gamma (o) = 91.456647 94.266520 Cell volume : (A**3) = 767.429824 747.205134 ** Time : 0.93000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.412637 1.364503 Potential energy (eV) = -1539.220481 -1538.733412 Total energy (eV) = -1537.807843 -1537.368909 Temperature (K) = 312.246793 301.607315 Pressure (GPa) = -1.833912 -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) = 96.303308 94.498651 Cell angle : beta (o) = 94.663889 95.578556 Cell angle : gamma (o) = 91.004559 94.248983 Cell volume : (A**3) = 768.846216 747.321484 ** Time : 0.93500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.420274 1.364801 Potential energy (eV) = -1538.893187 -1538.734266 Total energy (eV) = -1537.472913 -1537.369465 Temperature (K) = 313.934890 301.673238 Pressure (GPa) = -1.440977 -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) = 97.285587 94.513554 Cell angle : beta (o) = 93.877631 95.569460 Cell angle : gamma (o) = 90.710064 94.230058 Cell volume : (A**3) = 767.053507 747.427002 ** Time : 0.94000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.418619 1.365088 Potential energy (eV) = -1538.497996 -1538.733009 Total energy (eV) = -1537.079377 -1537.367922 Temperature (K) = 313.569013 301.736513 Pressure (GPa) = -0.797164 -0.018510 Cell parameter : a (A) = 9.049414 9.160232 Cell parameter : b (A) = 9.189074 9.106407 Cell parameter : c (A) = 9.282892 9.137286 Cell angle : alpha (o) = 98.237959 94.533365 Cell angle : beta (o) = 93.049917 95.556058 Cell angle : gamma (o) = 90.587641 94.210683 Cell volume : (A**3) = 762.753654 747.508527 ** Time : 0.94500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.412360 1.365338 Potential energy (eV) = -1538.032048 -1538.729301 Total energy (eV) = -1536.619688 -1537.363963 Temperature (K) = 312.185497 301.791799 Pressure (GPa) = -0.094929 -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) = 99.152102 94.557803 Cell angle : beta (o) = 92.189266 95.538245 Cell angle : gamma (o) = 90.635139 94.191765 Cell volume : (A**3) = 757.094775 747.559248 ** Time : 0.95000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.409217 1.365569 Potential energy (eV) = -1537.517348 -1538.722922 Total energy (eV) = -1536.108131 -1537.357353 Temperature (K) = 311.490802 301.842846 Pressure (GPa) = 0.467826 -0.016636 Cell parameter : a (A) = 8.947930 9.158254 Cell parameter : b (A) = 9.192097 9.107296 Cell parameter : c (A) = 9.279758 9.138806 Cell angle : alpha (o) = 100.019074 94.586546 Cell angle : beta (o) = 91.305895 95.515969 Cell angle : gamma (o) = 90.836457 94.174106 Cell volume : (A**3) = 751.293642 747.578903 ** Time : 0.95500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.406702 1.365784 Potential energy (eV) = -1536.994334 -1538.713872 Total energy (eV) = -1535.587632 -1537.348088 Temperature (K) = 310.934887 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) = 100.830301 94.619236 Cell angle : beta (o) = 90.412185 95.489248 Cell angle : gamma (o) = 91.166143 94.158357 Cell volume : (A**3) = 746.287371 747.572141 ** Time : 0.96000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.396396 1.365943 Potential energy (eV) = -1536.501481 -1538.702349 Total energy (eV) = -1535.105085 -1537.336405 Temperature (K) = 308.656871 301.925691 Pressure (GPa) = 0.691206 -0.009156 Cell parameter : a (A) = 8.876427 9.155478 Cell parameter : b (A) = 9.213073 9.108327 Cell parameter : c (A) = 9.271725 9.140208 Cell angle : alpha (o) = 101.578522 94.655482 Cell angle : beta (o) = 89.523369 95.458175 Cell angle : gamma (o) = 91.593946 94.145001 Cell volume : (A**3) = 742.514076 747.545797 ** Time : 0.96500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.374887 1.365990 Potential energy (eV) = -1536.067783 -1538.688698 Total energy (eV) = -1534.692895 -1537.322708 Temperature (K) = 303.902650 301.935934 Pressure (GPa) = 0.370393 -0.007222 Cell parameter : a (A) = 8.854852 9.153921 Cell parameter : b (A) = 9.231573 9.108966 Cell parameter : c (A) = 9.269538 9.140878 Cell angle : alpha (o) = 102.257867 94.694873 Cell angle : beta (o) = 88.657682 95.422940 Cell angle : gamma (o) = 92.088084 94.134343 Cell volume : (A**3) = 739.869140 747.506021 ** Time : 0.97000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.345631 1.365885 Potential energy (eV) = -1535.722948 -1538.673411 Total energy (eV) = -1534.377317 -1537.307526 Temperature (K) = 297.435942 301.912738 Pressure (GPa) = -0.072554 -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) = 102.863046 94.736977 Cell angle : beta (o) = 87.835557 95.383830 Cell angle : gamma (o) = 92.617191 94.126523 Cell volume : (A**3) = 737.828146 747.456135 ** Time : 0.97500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.312594 1.365612 Potential energy (eV) = -1535.506889 -1538.657172 Total energy (eV) = -1534.194295 -1537.291561 Temperature (K) = 290.133526 301.852332 Pressure (GPa) = -0.470442 -0.009974 Cell parameter : a (A) = 8.828078 9.150639 Cell parameter : b (A) = 9.271085 9.110532 Cell parameter : c (A) = 9.260906 9.142139 Cell angle : alpha (o) = 103.388274 94.781342 Cell angle : beta (o) = 87.077925 95.341235 Cell angle : gamma (o) = 93.151613 94.121523 Cell volume : (A**3) = 735.681612 747.395753 ** Time : 0.98000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.276135 1.365155 Potential energy (eV) = -1535.462844 -1538.640875 Total energy (eV) = -1534.186709 -1537.275720 Temperature (K) = 282.074698 301.751425 Pressure (GPa) = -0.687375 -0.013469 Cell parameter : a (A) = 8.816102 9.148933 Cell parameter : b (A) = 9.284807 9.111421 Cell parameter : c (A) = 9.249484 9.142687 Cell angle : alpha (o) = 103.826635 94.827492 Cell angle : beta (o) = 86.404093 95.295638 Cell angle : gamma (o) = 93.664730 94.119193 Cell volume : (A**3) = 732.801740 747.321294 ** Time : 0.98500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.234838 1.364494 Potential energy (eV) = -1535.617661 -1538.625528 Total energy (eV) = -1534.382822 -1537.261035 Temperature (K) = 272.946447 301.605207 Pressure (GPa) = -0.653068 -0.016788 Cell parameter : a (A) = 8.802008 9.147172 Cell parameter : b (A) = 9.290929 9.112332 Cell parameter : c (A) = 9.231233 9.143137 Cell angle : alpha (o) = 104.170284 94.874917 Cell angle : beta (o) = 85.829766 95.247587 Cell angle : gamma (o) = 94.134477 94.119270 Cell volume : (A**3) = 728.859593 747.227580 ** Time : 0.99000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.189246 1.363608 Potential energy (eV) = -1535.964496 -1538.612089 Total energy (eV) = -1534.775250 -1537.248480 Temperature (K) = 262.868790 301.409569 Pressure (GPa) = -0.375193 -0.018712 Cell parameter : a (A) = 8.785641 9.145346 Cell parameter : b (A) = 9.288743 9.113223 Cell parameter : c (A) = 9.206417 9.143456 Cell angle : alpha (o) = 104.411446 94.923082 Cell angle : beta (o) = 85.365724 95.197679 Cell angle : gamma (o) = 94.544740 94.121419 Cell volume : (A**3) = 723.931231 747.109921 ** Time : 0.99500 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.143620 1.362503 Potential energy (eV) = -1536.459373 -1538.601271 Total energy (eV) = -1535.315753 -1537.238768 Temperature (K) = 252.783806 301.165218 Pressure (GPa) = 0.066812 -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) = 104.543910 94.971427 Cell angle : beta (o) = 85.017455 95.146522 Cell angle : gamma (o) = 94.886227 94.125263 Cell volume : (A**3) = 718.468682 746.965995 ** Time : 1.00000 ps : Properties: Instantaneous Averaged Kinetic energy (eV) = 1.105535 1.361218 Potential energy (eV) = -1537.031571 -1538.593423 Total energy (eV) = -1535.926037 -1537.232205 Temperature (K) = 244.365384 300.881219 Pressure (GPa) = 0.543629 -0.015750 Cell parameter : a (A) = 8.753753 9.141504 Cell parameter : b (A) = 9.264744 9.114811 Cell parameter : c (A) = 9.145234 9.143632 Cell angle : alpha (o) = 104.564613 95.019393 Cell angle : beta (o) = 84.785890 95.094719 Cell angle : gamma (o) = 95.156506 94.130419 Cell volume : (A**3) = 713.154857 746.796940 Average number of iterations to optimise shell positions : 7.84 Peak dynamic memory used = 2.02 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 11.8315 Calculation of real space energy and derivatives 304.1284 Calculation of three-body energy and derivatives 0.4100 Calculation of matrix inversion 0.0375 Symmetry generation of equivalent positions 0.0013 Molecular dynamics - update of geometry 0.2113 Molecular dynamics - predictor 0.0028 Molecular dynamics - corrector 0.0388 Molecular dynamics - velocity correction 0.0157 Global summation overhead 0.0358 -------------------------------------------------------------------------------- Total CPU time 317.1858 -------------------------------------------------------------------------------- Dump file written as example20.grs Job Finished at 15:38.34 28th July 2019