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: W bcc MEAM_LAMMPS_HiremathMelinBitzek_2022_W__MO_943864507178_001 [3.164720326662064] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82360163 0. 0. ] [ 0. 15.82360163 0. ] [ 0. 0. 15.82360163]] Unrelaxed Cell Vector: [15.82360163331032, 0.0, 15.82360163331032, 0.0, 0.0, 15.82360163331032] Unrelaxed Cell Energy: -2164.875541520102 Energy of Unrelaxed Cell With Vacancy: -2164.875541520102 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:29 -2151.711604* 0.8130 FIRE: 1 18:33:29 -2151.797272* 0.6728 FIRE: 2 18:33:29 -2151.922268* 0.4848 FIRE: 3 18:33:29 -2152.022018* 0.2424 FIRE: 4 18:33:29 -2152.054467* 0.2170 FIRE: 5 18:33:29 -2152.056272* 0.2042 FIRE: 6 18:33:29 -2152.059496* 0.1795 FIRE: 7 18:33:30 -2152.063463* 0.1443 FIRE: 8 18:33:30 -2152.067371* 0.1012 FIRE: 9 18:33:30 -2152.070494* 0.0530 FIRE: 10 18:33:30 -2152.072389* 0.0271 FIRE: 11 18:33:30 -2152.073079* 0.0397 FIRE: 12 18:33:30 -2152.073003* 0.0755 FIRE: 13 18:33:30 -2152.073083* 0.0741 FIRE: 14 18:33:30 -2152.073238* 0.0713 FIRE: 15 18:33:30 -2152.073455* 0.0671 FIRE: 16 18:33:30 -2152.073720* 0.0617 FIRE: 17 18:33:30 -2152.074014* 0.0551 FIRE: 18 18:33:30 -2152.074317* 0.0475 FIRE: 19 18:33:30 -2152.074607* 0.0390 FIRE: 20 18:33:30 -2152.074891* 0.0289 FIRE: 21 18:33:30 -2152.075138* 0.0170 FIRE: 22 18:33:30 -2152.075309* 0.0119 FIRE: 23 18:33:30 -2152.075380* 0.0137 FIRE: 24 18:33:30 -2152.075364* 0.0219 FIRE: 25 18:33:30 -2152.075370* 0.0216 FIRE: 26 18:33:30 -2152.075381* 0.0211 FIRE: 27 18:33:30 -2152.075397* 0.0203 FIRE: 28 18:33:30 -2152.075418* 0.0192 FIRE: 29 18:33:30 -2152.075442* 0.0179 FIRE: 30 18:33:30 -2152.075468* 0.0164 FIRE: 31 18:33:30 -2152.075496* 0.0147 FIRE: 32 18:33:30 -2152.075526* 0.0127 FIRE: 33 18:33:30 -2152.075558* 0.0102 FIRE: 34 18:33:30 -2152.075589* 0.0073 FIRE: 35 18:33:30 -2152.075617* 0.0051 FIRE: 36 18:33:30 -2152.075637* 0.0043 FIRE: 37 18:33:30 -2152.075650* 0.0045 FIRE: 38 18:33:30 -2152.075656* 0.0061 FIRE: 39 18:33:30 -2152.075660* 0.0084 FIRE: 40 18:33:30 -2152.075661* 0.0082 FIRE: 41 18:33:30 -2152.075663* 0.0080 FIRE: 42 18:33:30 -2152.075666* 0.0076 FIRE: 43 18:33:30 -2152.075670* 0.0071 FIRE: 44 18:33:30 -2152.075675* 0.0065 FIRE: 45 18:33:30 -2152.075679* 0.0058 FIRE: 46 18:33:30 -2152.075684* 0.0050 FIRE: 47 18:33:30 -2152.075689* 0.0040 FIRE: 48 18:33:30 -2152.075694* 0.0029 FIRE: 49 18:33:30 -2152.075698* 0.0017 FIRE: 50 18:33:30 -2152.075701* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.133874 Iterations: 613 Function evaluations: 1037 Current VFE: 4.133873650225723 Energy of Supercell: -2164.875541520102 Unrelaxed Cell Volume: 3962.0141519240456 Current Relaxed Cell Volume: 3956.808105635456 Current Relaxation Volume: 5.206046288589732 Current Cell: [[ 1.58166678e+01 0.00000000e+00 0.00000000e+00] [-1.70473747e-07 1.58166680e+01 0.00000000e+00] [-2.75171591e-07 1.31823432e-08 1.58166679e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:59 -2152.082166* 0.0079 FIRE: 1 18:33:59 -2152.082172* 0.0067 FIRE: 2 18:33:59 -2152.082181* 0.0047 FIRE: 3 18:33:59 -2152.082189* 0.0021 FIRE: 4 18:33:59 -2152.082194* 0.0014 FIRE: 5 18:33:59 -2152.082195* 0.0025 FIRE: 6 18:33:59 -2152.082195* 0.0024 FIRE: 7 18:33:59 -2152.082195* 0.0022 FIRE: 8 18:33:59 -2152.082196* 0.0018 FIRE: 9 18:33:59 -2152.082197* 0.0014 FIRE: 10 18:33:59 -2152.082197* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.133842 Iterations: 136 Function evaluations: 312 Current VFE: 4.133842292110785 Energy of Supercell: -2164.875541520102 Unrelaxed Cell Volume: 3962.0141519240456 Current Relaxed Cell Volume: 3956.7908989616303 Current Relaxation Volume: 5.223252962415245 Current Cell: [[ 1.58166450e+01 0.00000000e+00 0.00000000e+00] [-1.74046514e-07 1.58166452e+01 0.00000000e+00] [-2.83352079e-07 1.30403114e-08 1.58166448e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:10 -2152.082197* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.133842 Iterations: 116 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:19 -2152.082197* 0.0009 FIRE: 1 18:34:19 -2152.082197* 0.0008 FIRE: 2 18:34:19 -2152.082197* 0.0005 FIRE: 3 18:34:19 -2152.082198* 0.0001 FIRE: 4 18:34:19 -2152.082198* 0.0003 FIRE: 5 18:34:19 -2152.082198* 0.0003 FIRE: 6 18:34:19 -2152.082198* 0.0002 FIRE: 7 18:34:19 -2152.082198* 0.0002 FIRE: 8 18:34:19 -2152.082198* 0.0002 FIRE: 9 18:34:19 -2152.082198* 0.0001 FIRE: 10 18:34:19 -2152.082198* 0.0001 FIRE: 11 18:34:19 -2152.082198* 0.0000 FIRE: 12 18:34:19 -2152.082198* 0.0001 FIRE: 13 18:34:19 -2152.082198* 0.0001 FIRE: 14 18:34:19 -2152.082198* 0.0001 FIRE: 15 18:34:19 -2152.082198* 0.0001 FIRE: 16 18:34:19 -2152.082198* 0.0000 FIRE: 17 18:34:19 -2152.082198* 0.0000 FIRE: 18 18:34:20 -2152.082198* 0.0000 FIRE: 19 18:34:20 -2152.082198* 0.0000 FIRE: 20 18:34:20 -2152.082198* 0.0000 Optimization terminated successfully. Current function value: 4.133842 Iterations: 166 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.133841763988585 Vacancy Formation Energy (unrelaxed): 4.504435596898475 Unrelaxed Cell Volume: 3962.0141519240456 Relaxed Cell Volume: 3956.7908989616303 Relaxation Volume: 5.223252962415245 Relaxed Cell Vector: [15.816646652742527, -1.745825721642415e-07, 15.816646808332852, -2.909495937477431e-07, 1.3364003561050159e-08, 15.816646841990554] Unrelaxed Cell Vector: [15.82360163331032, 0.0, 15.82360163331032, 0.0, 0.0, 15.82360163331032] Relaxed Cell: [[ 1.58166467e+01 0.00000000e+00 0.00000000e+00] [-1.74582572e-07 1.58166468e+01 0.00000000e+00] [-2.90949594e-07 1.33640036e-08 1.58166468e+01]] Unrelaxed Cell: [[15.82360163 0. 0. ] [ 0. 15.82360163 0. ] [ 0. 0. 15.82360163]] Supercell Size: 6 Unrelaxed Cell: [[18.98832196 0. 0. ] [ 0. 18.98832196 0. ] [ 0. 0. 18.98832196]] Unrelaxed Cell Vector: [18.988321959972385, 0.0, 18.988321959972385, 0.0, 0.0, 18.988321959972385] Unrelaxed Cell Energy: -3740.9049357466997 Energy of Unrelaxed Cell With Vacancy: -3740.9049357466997 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:34 -3727.740998* 0.8130 FIRE: 1 18:34:34 -3727.826665* 0.6727 FIRE: 2 18:34:34 -3727.951654* 0.4848 FIRE: 3 18:34:34 -3728.051408* 0.2424 FIRE: 4 18:34:34 -3728.083935* 0.2174 FIRE: 5 18:34:34 -3728.085752* 0.2046 FIRE: 6 18:34:34 -3728.089002* 0.1797 FIRE: 7 18:34:34 -3728.093007* 0.1446 FIRE: 8 18:34:34 -3728.096968* 0.1013 FIRE: 9 18:34:34 -3728.100163* 0.0532 FIRE: 10 18:34:34 -3728.102156* 0.0281 FIRE: 11 18:34:35 -3728.102976* 0.0394 FIRE: 12 18:34:35 -3728.103077* 0.0753 FIRE: 13 18:34:35 -3728.103163* 0.0738 FIRE: 14 18:34:35 -3728.103328* 0.0710 FIRE: 15 18:34:35 -3728.103562* 0.0668 FIRE: 16 18:34:35 -3728.103849* 0.0614 FIRE: 17 18:34:35 -3728.104169* 0.0548 FIRE: 18 18:34:35 -3728.104504* 0.0472 FIRE: 19 18:34:35 -3728.104831* 0.0387 FIRE: 20 18:34:35 -3728.105162* 0.0286 FIRE: 21 18:34:35 -3728.105467* 0.0169 FIRE: 22 18:34:35 -3728.105712* 0.0130 FIRE: 23 18:34:35 -3728.105875* 0.0150 FIRE: 24 18:34:35 -3728.105961* 0.0216 FIRE: 25 18:34:35 -3728.106011* 0.0310 FIRE: 26 18:34:35 -3728.106078* 0.0364 FIRE: 27 18:34:35 -3728.106199* 0.0367 FIRE: 28 18:34:35 -3728.106362* 0.0312 FIRE: 29 18:34:35 -3728.106496* 0.0196 FIRE: 30 18:34:35 -3728.106491* 0.0090 FIRE: 31 18:34:35 -3728.106497* 0.0087 FIRE: 32 18:34:35 -3728.106508* 0.0083 FIRE: 33 18:34:35 -3728.106523* 0.0077 FIRE: 34 18:34:35 -3728.106541* 0.0069 FIRE: 35 18:34:35 -3728.106560* 0.0059 FIRE: 36 18:34:36 -3728.106578* 0.0051 FIRE: 37 18:34:36 -3728.106594* 0.0047 FIRE: 38 18:34:36 -3728.106610* 0.0041 FIRE: 39 18:34:36 -3728.106623* 0.0033 FIRE: 40 18:34:36 -3728.106634* 0.0029 FIRE: 41 18:34:36 -3728.106642* 0.0025 FIRE: 42 18:34:36 -3728.106648* 0.0018 FIRE: 43 18:34:36 -3728.106650* 0.0025 FIRE: 44 18:34:36 -3728.106650* 0.0024 FIRE: 45 18:34:36 -3728.106651* 0.0023 FIRE: 46 18:34:36 -3728.106651* 0.0022 FIRE: 47 18:34:36 -3728.106652* 0.0020 FIRE: 48 18:34:36 -3728.106653* 0.0018 FIRE: 49 18:34:36 -3728.106655* 0.0015 FIRE: 50 18:34:36 -3728.106656* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.135031 Iterations: 378 Function evaluations: 690 Current VFE: 4.135030884511252 Energy of Supercell: -3740.9049357466997 Unrelaxed Cell Volume: 6846.360454524756 Current Relaxed Cell Volume: 6841.156772952949 Current Relaxation Volume: 5.203681571807465 Current Cell: [[1.89835094e+01 0.00000000e+00 0.00000000e+00] [2.24510991e-05 1.89835105e+01 0.00000000e+00] [4.49971184e-05 6.84923335e-05 1.89835099e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:06 -3728.110403* 0.0050 FIRE: 1 18:35:06 -3728.110405* 0.0043 FIRE: 2 18:35:06 -3728.110408* 0.0029 FIRE: 3 18:35:06 -3728.110411* 0.0012 FIRE: 4 18:35:06 -3728.110412* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.135022 Iterations: 384 Function evaluations: 688 Current VFE: 4.135021645778124 Energy of Supercell: -3740.9049357466997 Unrelaxed Cell Volume: 6846.360454524756 Current Relaxed Cell Volume: 6841.147957112349 Current Relaxation Volume: 5.212497412407174 Current Cell: [[1.89835018e+01 0.00000000e+00 0.00000000e+00] [9.54867967e-08 1.89835017e+01 0.00000000e+00] [1.28613499e-07 5.34615462e-07 1.89835019e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:27 -3728.110412* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.135022 Iterations: 103 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:34 -3728.110412* 0.0008 FIRE: 1 18:35:34 -3728.110412* 0.0006 FIRE: 2 18:35:34 -3728.110412* 0.0004 FIRE: 3 18:35:34 -3728.110413* 0.0001 FIRE: 4 18:35:34 -3728.110413* 0.0004 FIRE: 5 18:35:34 -3728.110413* 0.0004 FIRE: 6 18:35:34 -3728.110413* 0.0003 FIRE: 7 18:35:34 -3728.110413* 0.0003 FIRE: 8 18:35:34 -3728.110413* 0.0002 FIRE: 9 18:35:34 -3728.110413* 0.0001 FIRE: 10 18:35:34 -3728.110413* 0.0001 FIRE: 11 18:35:34 -3728.110413* 0.0001 FIRE: 12 18:35:34 -3728.110413* 0.0001 FIRE: 13 18:35:34 -3728.110413* 0.0001 FIRE: 14 18:35:34 -3728.110413* 0.0001 FIRE: 15 18:35:34 -3728.110413* 0.0001 FIRE: 16 18:35:34 -3728.110413* 0.0001 FIRE: 17 18:35:34 -3728.110413* 0.0000 FIRE: 18 18:35:34 -3728.110413* 0.0000 FIRE: 19 18:35:34 -3728.110413* 0.0000 FIRE: 20 18:35:34 -3728.110413* 0.0000 Optimization terminated successfully. Current function value: 4.135021 Iterations: 171 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.135020969240941 Vacancy Formation Energy (unrelaxed): 4.504435596900748 Unrelaxed Cell Volume: 6846.360454524756 Relaxed Cell Volume: 6841.147957112349 Relaxation Volume: 5.212497412407174 Relaxed Cell Vector: [18.983502102609595, 9.627884058232315e-08, 18.98350220807603, 1.2840509539966868e-07, 5.447599383905298e-07, 18.983502048051918] Unrelaxed Cell Vector: [18.988321959972385, 0.0, 18.988321959972385, 0.0, 0.0, 18.988321959972385] Relaxed Cell: [[1.89835021e+01 0.00000000e+00 0.00000000e+00] [9.62788406e-08 1.89835022e+01 0.00000000e+00] [1.28405095e-07 5.44759938e-07 1.89835020e+01]] Unrelaxed Cell: [[18.98832196 0. 0. ] [ 0. 18.98832196 0. ] [ 0. 0. 18.98832196]] Supercell Size: 7 Unrelaxed Cell: [[22.15304229 0. 0. ] [ 0. 22.15304229 0. ] [ 0. 0. 22.15304229]] Unrelaxed Cell Vector: [22.15304228663445, 0.0, 22.15304228663445, 0.0, 0.0, 22.15304228663445] Unrelaxed Cell Energy: -5940.418485931242 Energy of Unrelaxed Cell With Vacancy: -5940.418485931242 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:44 -5927.254548* 0.8130 FIRE: 1 18:35:44 -5927.340216* 0.6727 FIRE: 2 18:35:44 -5927.465206* 0.4848 FIRE: 3 18:35:44 -5927.564964* 0.2424 FIRE: 4 18:35:44 -5927.597496* 0.2174 FIRE: 5 18:35:44 -5927.599315* 0.2046 FIRE: 6 18:35:44 -5927.602568* 0.1798 FIRE: 7 18:35:44 -5927.606580* 0.1446 FIRE: 8 18:35:44 -5927.610552* 0.1014 FIRE: 9 18:35:44 -5927.613762* 0.0532 FIRE: 10 18:35:44 -5927.615778* 0.0283 FIRE: 11 18:35:44 -5927.616632* 0.0393 FIRE: 12 18:35:44 -5927.616783* 0.0751 FIRE: 13 18:35:44 -5927.616871* 0.0737 FIRE: 14 18:35:44 -5927.617039* 0.0709 FIRE: 15 18:35:44 -5927.617279* 0.0667 FIRE: 16 18:35:44 -5927.617573* 0.0613 FIRE: 17 18:35:44 -5927.617903* 0.0547 FIRE: 18 18:35:44 -5927.618248* 0.0471 FIRE: 19 18:35:44 -5927.618588* 0.0386 FIRE: 20 18:35:44 -5927.618935* 0.0285 FIRE: 21 18:35:44 -5927.619262* 0.0170 FIRE: 22 18:35:44 -5927.619536* 0.0133 FIRE: 23 18:35:44 -5927.619736* 0.0154 FIRE: 24 18:35:44 -5927.619869* 0.0216 FIRE: 25 18:35:44 -5927.619976* 0.0311 FIRE: 26 18:35:44 -5927.620110* 0.0365 FIRE: 27 18:35:44 -5927.620307* 0.0369 FIRE: 28 18:35:44 -5927.620552* 0.0312 FIRE: 29 18:35:44 -5927.620762* 0.0193 FIRE: 30 18:35:44 -5927.620810* 0.0083 FIRE: 31 18:35:44 -5927.620815* 0.0081 FIRE: 32 18:35:44 -5927.620824* 0.0076 FIRE: 33 18:35:44 -5927.620837* 0.0070 FIRE: 34 18:35:44 -5927.620852* 0.0062 FIRE: 35 18:35:44 -5927.620868* 0.0052 FIRE: 36 18:35:44 -5927.620882* 0.0044 FIRE: 37 18:35:44 -5927.620895* 0.0041 FIRE: 38 18:35:44 -5927.620907* 0.0035 FIRE: 39 18:35:44 -5927.620917* 0.0028 FIRE: 40 18:35:44 -5927.620925* 0.0022 FIRE: 41 18:35:44 -5927.620931* 0.0022 FIRE: 42 18:35:44 -5927.620935* 0.0018 FIRE: 43 18:35:44 -5927.620936* 0.0021 FIRE: 44 18:35:44 -5927.620937* 0.0020 FIRE: 45 18:35:44 -5927.620937* 0.0020 FIRE: 46 18:35:44 -5927.620938* 0.0019 FIRE: 47 18:35:44 -5927.620939* 0.0017 FIRE: 48 18:35:44 -5927.620940* 0.0016 FIRE: 49 18:35:44 -5927.620940* 0.0014 FIRE: 50 18:35:44 -5927.620941* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.135682 Iterations: 633 Function evaluations: 1051 Current VFE: 4.135682399069083 Energy of Supercell: -5940.418485931242 Unrelaxed Cell Volume: 10871.766832879592 Current Relaxed Cell Volume: 10866.566404980513 Current Relaxation Volume: 5.200427899078932 Current Cell: [[ 2.21495097e+01 0.00000000e+00 0.00000000e+00] [ 6.08439062e-07 2.21495096e+01 0.00000000e+00] [-3.39038612e-07 1.23780007e-07 2.21495091e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:04 -5927.623301* 0.0036 FIRE: 1 18:36:04 -5927.623303* 0.0031 FIRE: 2 18:36:04 -5927.623304* 0.0022 FIRE: 3 18:36:04 -5927.623306* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.135678 Iterations: 133 Function evaluations: 313 Current VFE: 4.135677780635888 Energy of Supercell: -5940.418485931242 Unrelaxed Cell Volume: 10871.766832879592 Current Relaxed Cell Volume: 10866.561751265357 Current Relaxation Volume: 5.205081614234587 Current Cell: [[ 2.21495064e+01 0.00000000e+00 0.00000000e+00] [ 6.26338995e-07 2.21495063e+01 0.00000000e+00] [-3.30980067e-07 1.26838550e-07 2.21495062e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:13 -5927.623306* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.135678 Iterations: 120 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:24 -5927.623306* 0.0010 FIRE: 1 18:36:24 -5927.623306* 0.0009 FIRE: 2 18:36:24 -5927.623306* 0.0007 FIRE: 3 18:36:24 -5927.623307* 0.0004 FIRE: 4 18:36:24 -5927.623307* 0.0001 FIRE: 5 18:36:24 -5927.623307* 0.0001 FIRE: 6 18:36:24 -5927.623307* 0.0001 FIRE: 7 18:36:24 -5927.623307* 0.0001 FIRE: 8 18:36:24 -5927.623307* 0.0001 FIRE: 9 18:36:24 -5927.623307* 0.0001 FIRE: 10 18:36:24 -5927.623307* 0.0001 FIRE: 11 18:36:24 -5927.623307* 0.0000 FIRE: 12 18:36:24 -5927.623307* 0.0000 FIRE: 13 18:36:24 -5927.623307* 0.0000 FIRE: 14 18:36:24 -5927.623307* 0.0000 FIRE: 15 18:36:24 -5927.623307* 0.0001 FIRE: 16 18:36:24 -5927.623307* 0.0001 FIRE: 17 18:36:24 -5927.623307* 0.0001 FIRE: 18 18:36:24 -5927.623307* 0.0001 FIRE: 19 18:36:24 -5927.623307* 0.0001 FIRE: 20 18:36:24 -5927.623307* 0.0001 Optimization terminated successfully. Current function value: 4.135677 Iterations: 169 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.135676736063942 Vacancy Formation Energy (unrelaxed): 4.504435596902113 Unrelaxed Cell Volume: 10871.766832879592 Relaxed Cell Volume: 10866.561751265357 Relaxation Volume: 5.205081614234587 Relaxed Cell Vector: [22.149504996013647, 6.16908013048486e-07, 22.14950506721506, -3.359510831639668e-07, 1.29432304700317e-07, 22.149505290032902] Unrelaxed Cell Vector: [22.15304228663445, 0.0, 22.15304228663445, 0.0, 0.0, 22.15304228663445] Relaxed Cell: [[ 2.21495050e+01 0.00000000e+00 0.00000000e+00] [ 6.16908013e-07 2.21495051e+01 0.00000000e+00] [-3.35951083e-07 1.29432305e-07 2.21495053e+01]] Unrelaxed Cell: [[22.15304229 0. 0. ] [ 0. 22.15304229 0. ] [ 0. 0. 22.15304229]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.504435596898475, 4.504435596900748, 4.504435596902113] Formation Energy By Size: [4.133841763988585, 4.135020969240941, 4.135676736063942] Relaxation Volume By Size: [5.223252962415245, 5.212497412407174, 5.205081614234587] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.5044356 4.5044356] Fitting Results: (array([ 4.5044356e+00, -6.7455313e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.13384176 4.13502097] Fitting Results: (array([ 4.13664076, -0.34987409]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.22325296 5.21249741] Fitting Results: (array([5.19772331, 3.19120715]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.5044356 4.5044356] Fitting Results: (array([ 4.50443560e+00, -7.95772976e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.13502097 4.13567674] Fitting Results: (array([ 4.13679206, -0.38255474]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [5.21249741 5.20508161] Fitting Results: (array([5.19246892, 4.32615476]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.5044356 4.5044356 4.5044356] Fitting Results: (array([ 4.50443560e+00, -7.10002045e-10]), array([1.2165327e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.13384176 4.13502097 4.13567674] Fitting Results: (array([ 4.13670858, -0.3593601 ]), array([8.87888249e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [5.22325296 5.21249741 5.20508161] Fitting Results: (array([5.19536778, 3.52064157]), array([1.07084935e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.5044356 4.5044356 4.5044356] Fitting Results: (array([ 4.50443560e+00, -1.44464736e-09, 3.13180310e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.13384176 4.13502097 4.13567674] Fitting Results: (array([ 4.13695068, -0.55783015, 0.84608055]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [5.22325296 5.21249741 5.20508161] Fitting Results: (array([ 5.18696029, 10.41319275, -29.38304128]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.5044356 4.5044356 4.5044356] Fitting Results: (array([ 4.50443560e+00, -1.09181805e-09, 7.34174945e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.13384176 4.13502097 4.13567674] Fitting Results: (array([ 4.13690715, -0.46251061, 1.98342973]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [5.22325296 5.21249741 5.20508161] Fitting Results: (array([ 5.18847184, 7.1028959 , -68.88138234]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.5044356 4.5044356 4.5044356] Fitting Results: (array([ 4.50443560e+00, -9.75366513e-10, 2.37914638e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.13384176 4.13502097 4.13567674] Fitting Results: (array([ 4.13687881, -0.43105035, 6.42744579]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [5.22325296 5.21249741 5.20508161] Fitting Results: (array([ 5.18945608, 6.01033045, -223.21504196]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[4.504435596903872, 4.504435596904433], [4.504435596904125], [4.50443559690502], [4.504435596904858], [4.504435596904755]] Formation Energy Fits By Size: [[4.136640756675496, 4.136792056014873], [4.136708583801955], [4.136950676290025], [4.136907151389175], [4.136878810223233]] Relaxation Volume Fits By Size: [[5.1977233052532315, 5.192468918130029], [5.195367776264642], [5.186960286468606], [5.188471837540269], [5.189456081476817]] [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" 4.504435596904433 "source-unit" "eV" "source-std-uncert-value" 1.0445719453857063e-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" [ "bcc" ] } "host-a" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "host-b" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "host-c" { "source-value" 3.164720326662064 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.65950216608053 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.164720326662064 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "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" 4.136792056014873 "source-unit" "eV" "source-std-uncert-value" 0.00015862371455696215 } "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" [ "bcc" ] } "host-a" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "host-b" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "host-c" { "source-value" 3.164720326662064 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.65950216608053 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.164720326662064 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.192468918130029 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0057832902106238855 } "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" [ "bcc" ] } "host-a" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "host-b" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "host-c" { "source-value" 3.164720326662064 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } ]