Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Si diamond EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 [5.43049778044] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29149334 0. 0. ] [ 0. 16.29149334 0. ] [ 0. 0. 16.29149334]] Unrelaxed Cell Vector: [16.29149334132, 0.0, 16.29149334132, 0.0, 0.0, 16.29149334132] Unrelaxed Cell Energy: -1004.39002436 Energy of Unrelaxed Cell With Vacancy: -1004.39002436 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:58 -996.275400 0.5699 FIRE: 1 22:04:58 -996.295670 0.5476 FIRE: 2 22:04:58 -996.329000 0.5037 FIRE: 3 22:04:58 -996.366255 0.4398 FIRE: 4 22:04:58 -996.401956 0.3592 FIRE: 5 22:04:58 -996.434417 0.2675 FIRE: 6 22:04:58 -996.461698 0.1716 FIRE: 7 22:04:58 -996.480864 0.1026 FIRE: 8 22:04:58 -996.492093 0.1354 FIRE: 9 22:04:58 -996.495712 0.1099 FIRE: 10 22:04:58 -996.496708 0.1040 FIRE: 11 22:04:58 -996.498515 0.0927 FIRE: 12 22:04:58 -996.500816 0.0779 FIRE: 13 22:04:58 -996.503251 0.0687 FIRE: 14 22:04:58 -996.505514 0.0574 FIRE: 15 22:04:58 -996.507427 0.0444 FIRE: 16 22:04:58 -996.508944 0.0445 FIRE: 17 22:04:58 -996.510187 0.0385 FIRE: 18 22:04:58 -996.511030 0.0250 FIRE: 19 22:04:58 -996.511262 0.0222 FIRE: 20 22:04:58 -996.511290 0.0220 FIRE: 21 22:04:58 -996.511343 0.0215 FIRE: 22 22:04:58 -996.511418 0.0208 FIRE: 23 22:04:58 -996.511509 0.0199 FIRE: 24 22:04:58 -996.511610 0.0188 FIRE: 25 22:04:58 -996.511715 0.0175 FIRE: 26 22:04:58 -996.511818 0.0160 FIRE: 27 22:04:59 -996.511924 0.0142 FIRE: 28 22:04:59 -996.512025 0.0120 FIRE: 29 22:04:59 -996.512117 0.0094 FIRE: 30 22:04:59 -996.512193 0.0080 FIRE: 31 22:04:59 -996.512252 0.0062 FIRE: 32 22:04:59 -996.512289 0.0070 FIRE: 33 22:04:59 -996.512306 0.0078 FIRE: 34 22:04:59 -996.512308 0.0077 FIRE: 35 22:04:59 -996.512313 0.0075 FIRE: 36 22:04:59 -996.512321 0.0071 FIRE: 37 22:04:59 -996.512330 0.0067 FIRE: 38 22:04:59 -996.512340 0.0062 FIRE: 39 22:04:59 -996.512352 0.0056 FIRE: 40 22:04:59 -996.512363 0.0050 FIRE: 41 22:04:59 -996.512375 0.0042 FIRE: 42 22:04:59 -996.512388 0.0034 FIRE: 43 22:04:59 -996.512399 0.0027 FIRE: 44 22:04:59 -996.512409 0.0025 FIRE: 45 22:04:59 -996.512415 0.0031 FIRE: 46 22:04:59 -996.512419 0.0037 FIRE: 47 22:04:59 -996.512421 0.0040 FIRE: 48 22:04:59 -996.512421 0.0040 FIRE: 49 22:04:59 -996.512422 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.222362 Iterations: 420 Function evaluations: 744 Current VFE: 3.22236166928 Energy of Supercell: -1004.39002436 Unrelaxed Cell Volume: 4323.97013551 Current Relaxed Cell Volume: 4332.5552419 Current Relaxation Volume: -8.5851063857 Current Cell: [[1.63022680e+01 0.00000000e+00 0.00000000e+00] [4.87938479e-05 1.63022685e+01 0.00000000e+00] [5.50615814e-05 3.65069204e-05 1.63022684e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:07 -996.517709 0.0157 FIRE: 1 22:05:07 -996.517720 0.0150 FIRE: 2 22:05:07 -996.517740 0.0135 FIRE: 3 22:05:07 -996.517764 0.0115 FIRE: 4 22:05:07 -996.517790 0.0092 FIRE: 5 22:05:07 -996.517814 0.0066 FIRE: 6 22:05:07 -996.517834 0.0042 FIRE: 7 22:05:07 -996.517850 0.0022 FIRE: 8 22:05:07 -996.517862 0.0020 FIRE: 9 22:05:07 -996.517869 0.0017 FIRE: 10 22:05:07 -996.517868 0.0029 FIRE: 11 22:05:07 -996.517869 0.0029 FIRE: 12 22:05:07 -996.517869 0.0028 FIRE: 13 22:05:07 -996.517870 0.0027 FIRE: 14 22:05:07 -996.517871 0.0025 FIRE: 15 22:05:07 -996.517872 0.0023 FIRE: 16 22:05:07 -996.517873 0.0020 FIRE: 17 22:05:07 -996.517873 0.0017 FIRE: 18 22:05:07 -996.517874 0.0013 FIRE: 19 22:05:07 -996.517874 0.0008 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.222193 Iterations: 249 Function evaluations: 485 Current VFE: 3.22219304387 Energy of Supercell: -1004.39002436 Unrelaxed Cell Volume: 4323.97013551 Current Relaxed Cell Volume: 4332.76349146 Current Relaxation Volume: -8.79335594992 Current Cell: [[1.63025298e+01 0.00000000e+00 0.00000000e+00] [3.49078210e-05 1.63025294e+01 0.00000000e+00] [2.88696620e-05 4.83180022e-05 1.63025292e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:12 -996.517877 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.222193 Iterations: 235 Function evaluations: 466 Step Time Energy fmax FIRE: 0 22:05:17 -996.517878 0.0005 FIRE: 1 22:05:17 -996.517878 0.0005 FIRE: 2 22:05:17 -996.517878 0.0004 FIRE: 3 22:05:17 -996.517878 0.0004 FIRE: 4 22:05:17 -996.517878 0.0003 FIRE: 5 22:05:17 -996.517878 0.0003 FIRE: 6 22:05:18 -996.517878 0.0002 FIRE: 7 22:05:18 -996.517878 0.0002 FIRE: 8 22:05:18 -996.517878 0.0001 FIRE: 9 22:05:18 -996.517878 0.0001 FIRE: 10 22:05:18 -996.517878 0.0001 FIRE: 11 22:05:18 -996.517878 0.0001 FIRE: 12 22:05:18 -996.517878 0.0001 FIRE: 13 22:05:18 -996.517878 0.0001 FIRE: 14 22:05:18 -996.517878 0.0001 FIRE: 15 22:05:18 -996.517878 0.0001 FIRE: 16 22:05:18 -996.517878 0.0000 FIRE: 17 22:05:18 -996.517878 0.0000 FIRE: 18 22:05:18 -996.517878 0.0000 FIRE: 19 22:05:18 -996.517878 0.0000 Optimization terminated successfully. Current function value: 3.222193 Iterations: 402 Function evaluations: 761 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.22219257195 Vacancy Formation Energy (unrelaxed): 3.46467077748 Unrelaxed Cell Volume: 4323.97013551 Relaxed Cell Volume: 4332.76349146 Relaxation Volume: -8.79335594992 Relaxed Cell Vector: [16.302519739532038, 7.201465833754064e-06, 16.30252009849073, 8.020521127578478e-06, 5.448678574797872e-06, 16.302520054812234] Unrelaxed Cell Vector: [16.29149334132, 0.0, 16.29149334132, 0.0, 0.0, 16.29149334132] Relaxed Cell: [[1.63025197e+01 0.00000000e+00 0.00000000e+00] [7.20146583e-06 1.63025201e+01 0.00000000e+00] [8.02052113e-06 5.44867857e-06 1.63025201e+01]] Unrelaxed Cell: [[16.29149334 0. 0. ] [ 0. 16.29149334 0. ] [ 0. 0. 16.29149334]] Supercell Size: 4 Unrelaxed Cell: [[21.72199112 0. 0. ] [ 0. 21.72199112 0. ] [ 0. 0. 21.72199112]] Unrelaxed Cell Vector: [21.72199112176, 0.0, 21.72199112176, 0.0, 0.0, 21.72199112176] Unrelaxed Cell Energy: -2380.77635403 Energy of Unrelaxed Cell With Vacancy: -2380.77635403 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:26 -2372.661729 0.5699 FIRE: 1 22:05:26 -2372.682000 0.5476 FIRE: 2 22:05:26 -2372.715330 0.5037 FIRE: 3 22:05:26 -2372.752585 0.4398 FIRE: 4 22:05:26 -2372.788286 0.3592 FIRE: 5 22:05:26 -2372.820746 0.2675 FIRE: 6 22:05:26 -2372.848028 0.1716 FIRE: 7 22:05:26 -2372.867194 0.1026 FIRE: 8 22:05:26 -2372.878419 0.1354 FIRE: 9 22:05:27 -2372.882007 0.1098 FIRE: 10 22:05:27 -2372.882998 0.1039 FIRE: 11 22:05:27 -2372.884796 0.0927 FIRE: 12 22:05:27 -2372.887087 0.0779 FIRE: 13 22:05:27 -2372.889517 0.0687 FIRE: 14 22:05:27 -2372.891788 0.0574 FIRE: 15 22:05:27 -2372.893734 0.0445 FIRE: 16 22:05:27 -2372.895323 0.0446 FIRE: 17 22:05:27 -2372.896706 0.0388 FIRE: 18 22:05:27 -2372.897782 0.0256 FIRE: 19 22:05:27 -2372.898356 0.0217 FIRE: 20 22:05:27 -2372.898292 0.0369 FIRE: 21 22:05:27 -2372.898344 0.0364 FIRE: 22 22:05:27 -2372.898444 0.0354 FIRE: 23 22:05:27 -2372.898584 0.0339 FIRE: 24 22:05:27 -2372.898752 0.0319 FIRE: 25 22:05:27 -2372.898936 0.0295 FIRE: 26 22:05:27 -2372.899123 0.0268 FIRE: 27 22:05:27 -2372.899304 0.0238 FIRE: 28 22:05:27 -2372.899488 0.0201 FIRE: 29 22:05:27 -2372.899662 0.0159 FIRE: 30 22:05:27 -2372.899813 0.0113 FIRE: 31 22:05:27 -2372.899926 0.0063 FIRE: 32 22:05:27 -2372.899990 0.0065 FIRE: 33 22:05:27 -2372.900015 0.0116 FIRE: 34 22:05:27 -2372.900020 0.0114 FIRE: 35 22:05:27 -2372.900031 0.0110 FIRE: 36 22:05:27 -2372.900047 0.0104 FIRE: 37 22:05:27 -2372.900066 0.0096 FIRE: 38 22:05:27 -2372.900089 0.0087 FIRE: 39 22:05:27 -2372.900114 0.0076 FIRE: 40 22:05:27 -2372.900139 0.0066 FIRE: 41 22:05:27 -2372.900168 0.0054 FIRE: 42 22:05:27 -2372.900198 0.0047 FIRE: 43 22:05:27 -2372.900229 0.0039 FIRE: 44 22:05:27 -2372.900259 0.0032 FIRE: 45 22:05:27 -2372.900286 0.0042 FIRE: 46 22:05:27 -2372.900310 0.0051 FIRE: 47 22:05:27 -2372.900332 0.0057 FIRE: 48 22:05:27 -2372.900355 0.0059 FIRE: 49 22:05:27 -2372.900381 0.0055 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.223737 Iterations: 462 Function evaluations: 800 Current VFE: 3.22373736968 Energy of Supercell: -2380.77635403 Unrelaxed Cell Volume: 10249.4106916 Current Relaxed Cell Volume: 10258.0118854 Current Relaxation Volume: -8.60119382526 Current Cell: [[2.17280661e+01 0.00000000e+00 0.00000000e+00] [5.66772745e-07 2.17280655e+01 0.00000000e+00] [2.06147362e-07 3.76124826e-07 2.17280655e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:47 -2372.902663 0.0095 FIRE: 1 22:05:47 -2372.902670 0.0090 FIRE: 2 22:05:47 -2372.902681 0.0079 FIRE: 3 22:05:47 -2372.902695 0.0065 FIRE: 4 22:05:47 -2372.902707 0.0048 FIRE: 5 22:05:47 -2372.902717 0.0031 FIRE: 6 22:05:47 -2372.902722 0.0017 FIRE: 7 22:05:47 -2372.902726 0.0021 FIRE: 8 22:05:47 -2372.902729 0.0023 FIRE: 9 22:05:47 -2372.902734 0.0020 FIRE: 10 22:05:47 -2372.902739 0.0022 FIRE: 11 22:05:47 -2372.902742 0.0020 FIRE: 12 22:05:47 -2372.902742 0.0019 FIRE: 13 22:05:47 -2372.902742 0.0019 FIRE: 14 22:05:47 -2372.902743 0.0017 FIRE: 15 22:05:47 -2372.902743 0.0016 FIRE: 16 22:05:47 -2372.902744 0.0014 FIRE: 17 22:05:47 -2372.902744 0.0012 FIRE: 18 22:05:47 -2372.902744 0.0009 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.223655 Iterations: 147 Function evaluations: 339 Current VFE: 3.22365533257 Energy of Supercell: -2380.77635403 Unrelaxed Cell Volume: 10249.4106916 Current Relaxed Cell Volume: 10258.1331486 Current Relaxation Volume: -8.7224569654 Current Cell: [[2.17281511e+01 0.00000000e+00 0.00000000e+00] [5.60029373e-07 2.17281514e+01 0.00000000e+00] [2.11133240e-07 3.79957231e-07 2.17281515e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:55 -2372.902745 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.223655 Iterations: 112 Function evaluations: 273 Step Time Energy fmax FIRE: 0 22:06:01 -2372.902745 0.0008 FIRE: 1 22:06:01 -2372.902745 0.0008 FIRE: 2 22:06:01 -2372.902745 0.0008 FIRE: 3 22:06:01 -2372.902745 0.0007 FIRE: 4 22:06:01 -2372.902745 0.0006 FIRE: 5 22:06:01 -2372.902745 0.0004 FIRE: 6 22:06:01 -2372.902745 0.0003 FIRE: 7 22:06:01 -2372.902745 0.0001 FIRE: 8 22:06:01 -2372.902745 0.0001 FIRE: 9 22:06:01 -2372.902745 0.0001 FIRE: 10 22:06:01 -2372.902745 0.0001 FIRE: 11 22:06:02 -2372.902745 0.0001 FIRE: 12 22:06:02 -2372.902745 0.0001 FIRE: 13 22:06:02 -2372.902745 0.0001 FIRE: 14 22:06:02 -2372.902745 0.0001 FIRE: 15 22:06:02 -2372.902745 0.0001 FIRE: 16 22:06:02 -2372.902745 0.0001 FIRE: 17 22:06:02 -2372.902745 0.0000 FIRE: 18 22:06:02 -2372.902745 0.0000 FIRE: 19 22:06:02 -2372.902745 0.0000 Optimization terminated successfully. Current function value: 3.223655 Iterations: 163 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.22365476009 Vacancy Formation Energy (unrelaxed): 3.46467077748 Unrelaxed Cell Volume: 10249.4106916 Relaxed Cell Volume: 10258.1331486 Relaxation Volume: -8.7224569654 Relaxed Cell Vector: [21.728143794533207, 5.694298820770863e-07, 21.728143538895228, 2.1022912025036534e-07, 3.886941896130945e-07, 21.728143444673588] Unrelaxed Cell Vector: [21.72199112176, 0.0, 21.72199112176, 0.0, 0.0, 21.72199112176] Relaxed Cell: [[2.17281438e+01 0.00000000e+00 0.00000000e+00] [5.69429882e-07 2.17281435e+01 0.00000000e+00] [2.10229120e-07 3.88694190e-07 2.17281434e+01]] Unrelaxed Cell: [[21.72199112 0. 0. ] [ 0. 21.72199112 0. ] [ 0. 0. 21.72199112]] Supercell Size: 5 Unrelaxed Cell: [[27.1524889 0. 0. ] [ 0. 27.1524889 0. ] [ 0. 0. 27.1524889]] Unrelaxed Cell Vector: [27.152488902199998, 0.0, 27.152488902199998, 0.0, 0.0, 27.152488902199998] Unrelaxed Cell Energy: -4649.95381646 Energy of Unrelaxed Cell With Vacancy: -4649.95381646 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:12 -4641.839192 0.5699 FIRE: 1 22:06:12 -4641.859462 0.5476 FIRE: 2 22:06:12 -4641.892792 0.5037 FIRE: 3 22:06:12 -4641.930047 0.4398 FIRE: 4 22:06:12 -4641.965748 0.3592 FIRE: 5 22:06:12 -4641.998209 0.2675 FIRE: 6 22:06:12 -4642.025491 0.1716 FIRE: 7 22:06:12 -4642.044656 0.1026 FIRE: 8 22:06:12 -4642.055882 0.1354 FIRE: 9 22:06:12 -4642.059469 0.1098 FIRE: 10 22:06:12 -4642.060460 0.1039 FIRE: 11 22:06:12 -4642.062258 0.0927 FIRE: 12 22:06:12 -4642.064550 0.0779 FIRE: 13 22:06:12 -4642.066980 0.0687 FIRE: 14 22:06:12 -4642.069251 0.0574 FIRE: 15 22:06:12 -4642.071197 0.0445 FIRE: 16 22:06:12 -4642.072787 0.0446 FIRE: 17 22:06:12 -4642.074170 0.0388 FIRE: 18 22:06:12 -4642.075246 0.0256 FIRE: 19 22:06:13 -4642.075820 0.0217 FIRE: 20 22:06:13 -4642.075761 0.0369 FIRE: 21 22:06:13 -4642.075814 0.0364 FIRE: 22 22:06:13 -4642.075917 0.0354 FIRE: 23 22:06:13 -4642.076060 0.0339 FIRE: 24 22:06:13 -4642.076233 0.0319 FIRE: 25 22:06:13 -4642.076423 0.0296 FIRE: 26 22:06:13 -4642.076619 0.0268 FIRE: 27 22:06:13 -4642.076810 0.0238 FIRE: 28 22:06:13 -4642.077008 0.0202 FIRE: 29 22:06:13 -4642.077202 0.0160 FIRE: 30 22:06:13 -4642.077379 0.0114 FIRE: 31 22:06:13 -4642.077527 0.0064 FIRE: 32 22:06:13 -4642.077634 0.0066 FIRE: 33 22:06:13 -4642.077704 0.0113 FIRE: 34 22:06:13 -4642.077766 0.0147 FIRE: 35 22:06:13 -4642.077856 0.0150 FIRE: 36 22:06:13 -4642.077991 0.0119 FIRE: 37 22:06:13 -4642.078150 0.0079 FIRE: 38 22:06:13 -4642.078289 0.0057 FIRE: 39 22:06:13 -4642.078362 0.0036 FIRE: 40 22:06:13 -4642.078367 0.0033 FIRE: 41 22:06:13 -4642.078378 0.0028 FIRE: 42 22:06:13 -4642.078391 0.0020 FIRE: 43 22:06:13 -4642.078404 0.0016 FIRE: 44 22:06:13 -4642.078415 0.0015 FIRE: 45 22:06:14 -4642.078425 0.0015 FIRE: 46 22:06:14 -4642.078432 0.0015 FIRE: 47 22:06:14 -4642.078438 0.0015 FIRE: 48 22:06:14 -4642.078441 0.0013 FIRE: 49 22:06:14 -4642.078443 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.224249 Iterations: 263 Function evaluations: 523 Current VFE: 3.22424868517 Energy of Supercell: -4649.95381646 Unrelaxed Cell Volume: 20018.380257 Current Relaxed Cell Volume: 20027.0357357 Current Relaxation Volume: -8.6554787237 Current Cell: [[ 2.71564021e+01 0.00000000e+00 0.00000000e+00] [-5.00052845e-06 2.71564010e+01 0.00000000e+00] [ 9.84367627e-06 1.57670714e-05 2.71564020e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:36 -4642.079614 0.0017 FIRE: 1 22:06:36 -4642.079616 0.0016 FIRE: 2 22:06:36 -4642.079619 0.0016 FIRE: 3 22:06:36 -4642.079623 0.0015 FIRE: 4 22:06:36 -4642.079625 0.0014 FIRE: 5 22:06:36 -4642.079627 0.0012 FIRE: 6 22:06:36 -4642.079628 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.224235 Iterations: 210 Function evaluations: 431 Current VFE: 3.22423460945 Energy of Supercell: -4649.95381646 Unrelaxed Cell Volume: 20018.380257 Current Relaxed Cell Volume: 20027.0513095 Current Relaxation Volume: -8.6710525011 Current Cell: [[ 2.71564090e+01 0.00000000e+00 0.00000000e+00] [-6.75908695e-06 2.71564088e+01 0.00000000e+00] [ 1.01350956e-05 4.81674546e-06 2.71564084e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:53 -4642.079628 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.224235 Iterations: 170 Function evaluations: 354 Step Time Energy fmax FIRE: 0 22:07:08 -4642.079628 0.0009 FIRE: 1 22:07:08 -4642.079628 0.0009 FIRE: 2 22:07:08 -4642.079629 0.0008 FIRE: 3 22:07:08 -4642.079630 0.0006 FIRE: 4 22:07:08 -4642.079630 0.0005 FIRE: 5 22:07:08 -4642.079631 0.0003 FIRE: 6 22:07:08 -4642.079631 0.0004 FIRE: 7 22:07:08 -4642.079632 0.0003 FIRE: 8 22:07:08 -4642.079632 0.0004 FIRE: 9 22:07:08 -4642.079633 0.0003 FIRE: 10 22:07:08 -4642.079634 0.0001 FIRE: 11 22:07:08 -4642.079634 0.0002 FIRE: 12 22:07:08 -4642.079634 0.0003 FIRE: 13 22:07:08 -4642.079634 0.0003 FIRE: 14 22:07:08 -4642.079634 0.0002 FIRE: 15 22:07:08 -4642.079634 0.0002 FIRE: 16 22:07:08 -4642.079634 0.0001 FIRE: 17 22:07:08 -4642.079634 0.0001 FIRE: 18 22:07:08 -4642.079634 0.0001 FIRE: 19 22:07:08 -4642.079634 0.0001 Optimization terminated successfully. Current function value: 3.224228 Iterations: 165 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.22422837402 Vacancy Formation Energy (unrelaxed): 3.46467077748 Unrelaxed Cell Volume: 20018.380257 Relaxed Cell Volume: 20027.0513095 Relaxation Volume: -8.6710525011 Relaxed Cell Vector: [27.156414792473754, -6.7995966656045284e-06, 27.156414497027054, 9.930750538579797e-06, 4.947195176395438e-06, 27.156414157378144] Unrelaxed Cell Vector: [27.152488902199998, 0.0, 27.152488902199998, 0.0, 0.0, 27.152488902199998] Relaxed Cell: [[ 2.71564148e+01 0.00000000e+00 0.00000000e+00] [-6.79959667e-06 2.71564145e+01 0.00000000e+00] [ 9.93075054e-06 4.94719518e-06 2.71564142e+01]] Unrelaxed Cell: [[27.1524889 0. 0. ] [ 0. 27.1524889 0. ] [ 0. 0. 27.1524889]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.464670777480137, 3.464670777478659, 3.4646707774763854] Formation Energy By Size: [3.222192571952064, 3.2236547600850827, 3.2242283740170024] Relaxation Volume By Size: [-8.793355949915167, -8.722456965397214, -8.671052501103986] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.46467078 3.46467078] Fitting Results: (array([3.46467078e+00, 6.90451710e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.22219257 3.22365476] Fitting Results: (array([ 3.22472176, -0.06828814]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-8.79335595 -8.72245697] Fitting Results: (array([-8.67071987, -3.3111742 ]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.46467078 3.46467078] Fitting Results: (array([3.46467078e+00, 2.98327846e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.22365476 3.22422837] Fitting Results: (array([ 3.2248302 , -0.07522806]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-8.72245697 -8.6710525 ] Fitting Results: (array([-8.61711995, -6.74156909]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.46467078 3.46467078 3.46467078] Fitting Results: (array([3.46467078e+00, 1.16125172e-10]), array([1.02970627e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.22219257 3.22365476 3.22422837] Fitting Results: (array([ 3.22476825, -0.06971488]), array([9.44148826e-10]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-8.79335595 -8.72245697 -8.6710525 ] Fitting Results: (array([-8.64774053, -4.01641356]), array([0.00023069]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.46467078 3.46467078 3.46467078] Fitting Results: (array([ 3.46467078e+00, 1.05425883e-09, -2.49972340e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.22219257 3.22365476 3.22422837] Fitting Results: (array([ 3.22489224, -0.09812208, 0.07569296]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-8.79335595 -8.72245697 -8.6710525 ] Fitting Results: (array([ -8.58645195, -18.05805945, 37.41495459]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.46467078 3.46467078 3.46467078] Fitting Results: (array([ 3.46467078e+00, 6.24506956e-10, -3.78963015e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.22219257 3.22365476 3.22422837] Fitting Results: (array([ 3.22487253, -0.08510896, 0.11475203]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-8.79335595 -8.72245697 -8.6710525 ] Fitting Results: (array([ -8.59619797, -11.62568904, 56.72181186]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.46467078 3.46467078 3.46467078] Fitting Results: (array([ 3.46467078e+00, 4.84665567e-10, -7.89293544e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.22219257 3.22365476 3.22422837] Fitting Results: (array([ 3.22486007, -0.08087449, 0.23900231]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-8.79335595 -8.72245697 -8.6710525 ] Fitting Results: (array([ -8.60235262, -9.5325935 , 118.13859959]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([3.4646707774775782, 3.464670777473997]) list([3.464670777476048]) list([3.464670777471951]) list([3.4646707774726013]) list([3.464670777473013])] Formation Energy Fits By Size: [list([3.2247217622362023, 3.2248301984701624]) list([3.224768250980859]) list([3.224892241882378]) list([3.224872525038693]) list([3.224860073759112])] Relaxation Volume Fits By Size: [list([-8.67071986858681, -8.617119948402891]) list([-8.647740529376739]) list([-8.586451952833746]) list([-8.596197968617636]) list([-8.602352623454266])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 3.464670777473997 "source-unit" "eV" "source-std-uncert-value" 6.235428372747602e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-b" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-c" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.6499538164609175 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.43049778044 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43049778044 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43049778044 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.2248301984701624 "source-unit" "eV" "source-std-uncert-value" 6.235595854747883e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-b" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-c" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.6499538164609175 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.43049778044 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43049778044 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43049778044 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -8.617119948402891 "source-unit" "angstrom^3" "source-std-uncert-value" 0.033191600404853555 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-b" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-c" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]