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: Cr bcc Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_004 [2.8755435347557072] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.37771767 0. 0. ] [ 0. 14.37771767 0. ] [ 0. 0. 14.37771767]] Unrelaxed Cell Vector: [14.377717673778536, 0.0, 14.377717673778536, 0.0, 0.0, 14.377717673778536] Unrelaxed Cell Energy: -968.6084835935161 Energy of Unrelaxed Cell With Vacancy: -968.6084835935161 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:09 -960.859616* 1.0792 FIRE: 1 16:55:09 -960.953371* 0.9624 FIRE: 2 16:55:09 -961.103577* 0.7577 FIRE: 3 16:55:09 -961.265573* 0.5133 FIRE: 4 16:55:09 -961.415854* 0.3964 FIRE: 5 16:55:09 -961.550222* 0.3549 FIRE: 6 16:55:09 -961.663775* 0.2849 FIRE: 7 16:55:09 -961.747094* 0.1848 FIRE: 8 16:55:10 -961.802698* 0.1873 FIRE: 9 16:55:10 -961.831537* 0.2664 FIRE: 10 16:55:10 -961.838448* 0.2506 FIRE: 11 16:55:10 -961.851199* 0.2203 FIRE: 12 16:55:10 -961.867871* 0.1782 FIRE: 13 16:55:10 -961.886097* 0.1355 FIRE: 14 16:55:10 -961.903535* 0.1168 FIRE: 15 16:55:10 -961.918315* 0.0918 FIRE: 16 16:55:10 -961.929318* 0.0628 FIRE: 17 16:55:10 -961.936746* 0.0714 FIRE: 18 16:55:10 -961.939815* 0.0703 FIRE: 19 16:55:10 -961.940017* 0.0695 FIRE: 20 16:55:10 -961.940410* 0.0677 FIRE: 21 16:55:10 -961.940970* 0.0652 FIRE: 22 16:55:10 -961.941664* 0.0619 FIRE: 23 16:55:10 -961.942455* 0.0580 FIRE: 24 16:55:10 -961.943301* 0.0536 FIRE: 25 16:55:10 -961.944164* 0.0488 FIRE: 26 16:55:10 -961.945098* 0.0433 FIRE: 27 16:55:10 -961.946067* 0.0415 FIRE: 28 16:55:10 -961.947030* 0.0391 FIRE: 29 16:55:10 -961.947959* 0.0345 FIRE: 30 16:55:10 -961.948845* 0.0275 FIRE: 31 16:55:10 -961.949698* 0.0192 FIRE: 32 16:55:10 -961.950532* 0.0213 FIRE: 33 16:55:10 -961.951344* 0.0239 FIRE: 34 16:55:10 -961.952109* 0.0231 FIRE: 35 16:55:10 -961.952772* 0.0206 FIRE: 36 16:55:10 -961.953209* 0.0172 FIRE: 37 16:55:10 -961.953189* 0.0085 FIRE: 38 16:55:10 -961.953204* 0.0081 FIRE: 39 16:55:10 -961.953231* 0.0074 FIRE: 40 16:55:10 -961.953267* 0.0064 FIRE: 41 16:55:10 -961.953305* 0.0062 FIRE: 42 16:55:10 -961.953342* 0.0061 FIRE: 43 16:55:10 -961.953373* 0.0058 FIRE: 44 16:55:10 -961.953398* 0.0054 FIRE: 45 16:55:10 -961.953420* 0.0048 FIRE: 46 16:55:10 -961.953439* 0.0046 FIRE: 47 16:55:10 -961.953457* 0.0049 FIRE: 48 16:55:10 -961.953475* 0.0047 FIRE: 49 16:55:10 -961.953492* 0.0038 FIRE: 50 16:55:10 -961.953504* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.776284 Iterations: 301 Function evaluations: 576 Current VFE: 2.77628432567235 Energy of Supercell: -968.6084835935161 Unrelaxed Cell Volume: 2972.1440483300016 Current Relaxed Cell Volume: 2967.609883968394 Current Relaxation Volume: 4.534164361607509 Current Cell: [[1.43704042e+01 0.00000000e+00 0.00000000e+00] [4.66110080e-05 1.43704006e+01 0.00000000e+00] [4.86268334e-05 6.74007006e-05 1.43704031e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:17 -961.957765* 0.0025 FIRE: 1 16:55:17 -961.957770* 0.0022 FIRE: 2 16:55:17 -961.957777* 0.0018 FIRE: 3 16:55:17 -961.957783* 0.0014 FIRE: 4 16:55:17 -961.957786* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.776264 Iterations: 263 Function evaluations: 503 Current VFE: 2.7762640019757328 Energy of Supercell: -968.6084835935161 Unrelaxed Cell Volume: 2972.1440483300016 Current Relaxed Cell Volume: 2967.6078564272343 Current Relaxation Volume: 4.536191902767314 Current Cell: [[1.43703973e+01 0.00000000e+00 0.00000000e+00] [3.83659502e-08 1.43704010e+01 0.00000000e+00] [9.87971812e-07 2.22875629e-07 1.43703998e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:23 -961.957786* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.776264 Iterations: 105 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:26 -961.957786* 0.0009 FIRE: 1 16:55:26 -961.957786* 0.0008 FIRE: 2 16:55:26 -961.957787* 0.0006 FIRE: 3 16:55:26 -961.957787* 0.0006 FIRE: 4 16:55:26 -961.957788* 0.0006 FIRE: 5 16:55:26 -961.957788* 0.0005 FIRE: 6 16:55:26 -961.957788* 0.0003 FIRE: 7 16:55:26 -961.957788* 0.0004 FIRE: 8 16:55:26 -961.957788* 0.0004 FIRE: 9 16:55:26 -961.957788* 0.0004 FIRE: 10 16:55:26 -961.957788* 0.0004 FIRE: 11 16:55:26 -961.957789* 0.0003 FIRE: 12 16:55:26 -961.957789* 0.0002 FIRE: 13 16:55:26 -961.957789* 0.0001 FIRE: 14 16:55:26 -961.957789* 0.0001 FIRE: 15 16:55:26 -961.957789* 0.0001 FIRE: 16 16:55:26 -961.957789* 0.0001 FIRE: 17 16:55:26 -961.957789* 0.0001 FIRE: 18 16:55:26 -961.957789* 0.0001 FIRE: 19 16:55:26 -961.957789* 0.0001 FIRE: 20 16:55:26 -961.957789* 0.0001 Optimization terminated successfully. Current function value: 2.776261 Iterations: 184 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.7762609854506763 Vacancy Formation Energy (unrelaxed): 3.8744339343743377 Unrelaxed Cell Volume: 2972.1440483300016 Relaxed Cell Volume: 2967.6078564272343 Relaxation Volume: 4.536191902767314 Relaxed Cell Vector: [14.370399234285749, 3.866605452918363e-08, 14.370400323688802, 9.684108668979076e-07, 2.3114507209978606e-07, 14.370400402087629] Unrelaxed Cell Vector: [14.377717673778536, 0.0, 14.377717673778536, 0.0, 0.0, 14.377717673778536] Relaxed Cell: [[1.43703992e+01 0.00000000e+00 0.00000000e+00] [3.86660545e-08 1.43704003e+01 0.00000000e+00] [9.68410867e-07 2.31145072e-07 1.43704004e+01]] Unrelaxed Cell: [[14.37771767 0. 0. ] [ 0. 14.37771767 0. ] [ 0. 0. 14.37771767]] Supercell Size: 6 Unrelaxed Cell: [[17.25326121 0. 0. ] [ 0. 17.25326121 0. ] [ 0. 0. 17.25326121]] Unrelaxed Cell Vector: [17.253261208534244, 0.0, 17.253261208534244, 0.0, 0.0, 17.253261208534244] Unrelaxed Cell Energy: -1673.755459648975 Energy of Unrelaxed Cell With Vacancy: -1673.755459648975 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:34 -1666.006592* 1.0792 FIRE: 1 16:55:34 -1666.100347* 0.9624 FIRE: 2 16:55:34 -1666.250553* 0.7577 FIRE: 3 16:55:34 -1666.412552* 0.5133 FIRE: 4 16:55:34 -1666.562847* 0.3963 FIRE: 5 16:55:34 -1666.697242* 0.3550 FIRE: 6 16:55:34 -1666.810840* 0.2851 FIRE: 7 16:55:34 -1666.894210* 0.1854 FIRE: 8 16:55:34 -1666.949905* 0.1872 FIRE: 9 16:55:34 -1666.978858* 0.2664 FIRE: 10 16:55:34 -1666.985792* 0.2507 FIRE: 11 16:55:34 -1666.998630* 0.2205 FIRE: 12 16:55:34 -1667.015543* 0.1785 FIRE: 13 16:55:34 -1667.034303* 0.1353 FIRE: 14 16:55:34 -1667.052762* 0.1168 FIRE: 15 16:55:34 -1667.069285* 0.0921 FIRE: 16 16:55:34 -1667.082973* 0.0622 FIRE: 17 16:55:34 -1667.094582* 0.0714 FIRE: 18 16:55:34 -1667.103484* 0.0723 FIRE: 19 16:55:34 -1667.109455* 0.0882 FIRE: 20 16:55:34 -1667.112985* 0.1358 FIRE: 21 16:55:34 -1667.115616* 0.1624 FIRE: 22 16:55:34 -1667.119252* 0.1566 FIRE: 23 16:55:34 -1667.124420* 0.1142 FIRE: 24 16:55:34 -1667.129323* 0.0447 FIRE: 25 16:55:34 -1667.131591* 0.0480 FIRE: 26 16:55:34 -1667.132403* 0.0440 FIRE: 27 16:55:34 -1667.133840* 0.0366 FIRE: 28 16:55:34 -1667.135592* 0.0319 FIRE: 29 16:55:34 -1667.137330* 0.0260 FIRE: 30 16:55:34 -1667.138805* 0.0201 FIRE: 31 16:55:34 -1667.139910* 0.0281 FIRE: 32 16:55:34 -1667.140647* 0.0302 FIRE: 33 16:55:34 -1667.141086* 0.0250 FIRE: 34 16:55:34 -1667.141173* 0.0153 FIRE: 35 16:55:34 -1667.141203* 0.0150 FIRE: 36 16:55:34 -1667.141260* 0.0145 FIRE: 37 16:55:35 -1667.141341* 0.0138 FIRE: 38 16:55:35 -1667.141438* 0.0129 FIRE: 39 16:55:35 -1667.141543* 0.0119 FIRE: 40 16:55:35 -1667.141650* 0.0107 FIRE: 41 16:55:35 -1667.141751* 0.0094 FIRE: 42 16:55:35 -1667.141849* 0.0079 FIRE: 43 16:55:35 -1667.141933* 0.0064 FIRE: 44 16:55:35 -1667.141996* 0.0086 FIRE: 45 16:55:35 -1667.142037* 0.0107 FIRE: 46 16:55:35 -1667.142063* 0.0118 FIRE: 47 16:55:35 -1667.142089* 0.0114 FIRE: 48 16:55:35 -1667.142130* 0.0094 FIRE: 49 16:55:35 -1667.142192* 0.0060 FIRE: 50 16:55:35 -1667.142265* 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: 2.736175 Iterations: 472 Function evaluations: 837 Current VFE: 2.7361749158505972 Energy of Supercell: -1673.755459648975 Unrelaxed Cell Volume: 5135.8649155142475 Current Relaxed Cell Volume: 5131.228208674134 Current Relaxation Volume: 4.63670684011322 Current Cell: [[ 1.72480668e+01 0.00000000e+00 0.00000000e+00] [-1.13184456e-06 1.72480680e+01 0.00000000e+00] [ 4.71713486e-07 5.22016266e-07 1.72480677e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:58 -1667.144851* 0.0055 FIRE: 1 16:55:58 -1667.144867* 0.0050 FIRE: 2 16:55:58 -1667.144892* 0.0040 FIRE: 3 16:55:58 -1667.144919* 0.0026 FIRE: 4 16:55:58 -1667.144938* 0.0018 FIRE: 5 16:55:58 -1667.144945* 0.0017 FIRE: 6 16:55:58 -1667.144944* 0.0019 FIRE: 7 16:55:58 -1667.144944* 0.0019 FIRE: 8 16:55:58 -1667.144945* 0.0018 FIRE: 9 16:55:58 -1667.144947* 0.0016 FIRE: 10 16:55:58 -1667.144949* 0.0014 FIRE: 11 16:55:58 -1667.144951* 0.0012 FIRE: 12 16:55:58 -1667.144953* 0.0011 FIRE: 13 16:55:58 -1667.144955* 0.0011 FIRE: 14 16:55:58 -1667.144956* 0.0011 FIRE: 15 16:55:58 -1667.144958* 0.0011 FIRE: 16 16:55:58 -1667.144959* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.736067 Iterations: 120 Function evaluations: 297 Current VFE: 2.7360670779823977 Energy of Supercell: -1673.755459648975 Unrelaxed Cell Volume: 5135.8649155142475 Current Relaxed Cell Volume: 5131.227127576084 Current Relaxation Volume: 4.637787938163456 Current Cell: [[ 1.72480670e+01 0.00000000e+00 0.00000000e+00] [-1.14359175e-06 1.72480625e+01 0.00000000e+00] [ 4.78931090e-07 5.30114138e-07 1.72480694e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:03 -1667.144959* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.736067 Iterations: 126 Function evaluations: 308 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:08 -1667.144959* 0.0009 FIRE: 1 16:56:08 -1667.144959* 0.0009 FIRE: 2 16:56:08 -1667.144960* 0.0008 FIRE: 3 16:56:08 -1667.144960* 0.0006 FIRE: 4 16:56:08 -1667.144961* 0.0006 FIRE: 5 16:56:08 -1667.144962* 0.0006 FIRE: 6 16:56:08 -1667.144963* 0.0006 FIRE: 7 16:56:09 -1667.144963* 0.0005 FIRE: 8 16:56:09 -1667.144964* 0.0004 FIRE: 9 16:56:09 -1667.144965* 0.0003 FIRE: 10 16:56:09 -1667.144965* 0.0002 FIRE: 11 16:56:09 -1667.144965* 0.0002 FIRE: 12 16:56:09 -1667.144965* 0.0002 FIRE: 13 16:56:09 -1667.144965* 0.0001 FIRE: 14 16:56:09 -1667.144965* 0.0001 FIRE: 15 16:56:09 -1667.144965* 0.0001 FIRE: 16 16:56:09 -1667.144965* 0.0000 FIRE: 17 16:56:09 -1667.144965* 0.0001 FIRE: 18 16:56:09 -1667.144965* 0.0001 FIRE: 19 16:56:09 -1667.144965* 0.0001 FIRE: 20 16:56:09 -1667.144965* 0.0001 Optimization terminated successfully. Current function value: 2.736060 Iterations: 194 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.736060232096179 Vacancy Formation Energy (unrelaxed): 3.874433934375247 Unrelaxed Cell Volume: 5135.8649155142475 Relaxed Cell Volume: 5131.227127576084 Relaxation Volume: 4.637787938163456 Relaxed Cell Vector: [17.248068272511393, -1.1705321050079292e-06, 17.248067375840606, 4.910255374448194e-07, 5.40290898698325e-07, 17.248069150411787] Unrelaxed Cell Vector: [17.253261208534244, 0.0, 17.253261208534244, 0.0, 0.0, 17.253261208534244] Relaxed Cell: [[ 1.72480683e+01 0.00000000e+00 0.00000000e+00] [-1.17053211e-06 1.72480674e+01 0.00000000e+00] [ 4.91025537e-07 5.40290899e-07 1.72480692e+01]] Unrelaxed Cell: [[17.25326121 0. 0. ] [ 0. 17.25326121 0. ] [ 0. 0. 17.25326121]] Supercell Size: 7 Unrelaxed Cell: [[20.12880474 0. 0. ] [ 0. 20.12880474 0. ] [ 0. 0. 20.12880474]] Unrelaxed Cell Vector: [20.12880474328995, 0.0, 20.12880474328995, 0.0, 0.0, 20.12880474328995] Unrelaxed Cell Energy: -2657.8616789792286 Energy of Unrelaxed Cell With Vacancy: -2657.8616789792286 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:16 -2650.112811* 1.0792 FIRE: 1 16:56:16 -2650.206566* 0.9624 FIRE: 2 16:56:17 -2650.356773* 0.7577 FIRE: 3 16:56:17 -2650.518771* 0.5133 FIRE: 4 16:56:17 -2650.669063* 0.3963 FIRE: 5 16:56:17 -2650.803454* 0.3550 FIRE: 6 16:56:17 -2650.917048* 0.2851 FIRE: 7 16:56:17 -2651.000419* 0.1854 FIRE: 8 16:56:17 -2651.056118* 0.1873 FIRE: 9 16:56:17 -2651.085084* 0.2665 FIRE: 10 16:56:17 -2651.092020* 0.2508 FIRE: 11 16:56:17 -2651.104862* 0.2206 FIRE: 12 16:56:17 -2651.121779* 0.1785 FIRE: 13 16:56:17 -2651.140538* 0.1353 FIRE: 14 16:56:17 -2651.158993* 0.1167 FIRE: 15 16:56:17 -2651.175516* 0.0921 FIRE: 16 16:56:17 -2651.189252* 0.0623 FIRE: 17 16:56:17 -2651.201074* 0.0715 FIRE: 18 16:56:17 -2651.210624* 0.0726 FIRE: 19 16:56:17 -2651.218122* 0.0875 FIRE: 20 16:56:17 -2651.224531* 0.1354 FIRE: 21 16:56:17 -2651.231549* 0.1633 FIRE: 22 16:56:17 -2651.240671* 0.1591 FIRE: 23 16:56:17 -2651.251355* 0.1165 FIRE: 24 16:56:17 -2651.260259* 0.0444 FIRE: 25 16:56:17 -2651.264104* 0.0473 FIRE: 26 16:56:17 -2651.264828* 0.0436 FIRE: 27 16:56:17 -2651.266106* 0.0366 FIRE: 28 16:56:17 -2651.267656* 0.0272 FIRE: 29 16:56:17 -2651.269177* 0.0166 FIRE: 30 16:56:17 -2651.270448* 0.0209 FIRE: 31 16:56:17 -2651.271375* 0.0308 FIRE: 32 16:56:17 -2651.271978* 0.0352 FIRE: 33 16:56:17 -2651.272332* 0.0327 FIRE: 34 16:56:17 -2651.272409* 0.0227 FIRE: 35 16:56:17 -2651.272437* 0.0222 FIRE: 36 16:56:17 -2651.272491* 0.0211 FIRE: 37 16:56:17 -2651.272566* 0.0194 FIRE: 38 16:56:17 -2651.272655* 0.0173 FIRE: 39 16:56:17 -2651.272750* 0.0148 FIRE: 40 16:56:17 -2651.272843* 0.0119 FIRE: 41 16:56:17 -2651.272925* 0.0087 FIRE: 42 16:56:17 -2651.272997* 0.0051 FIRE: 43 16:56:17 -2651.273047* 0.0041 FIRE: 44 16:56:17 -2651.273064* 0.0032 FIRE: 45 16:56:17 -2651.273064* 0.0032 FIRE: 46 16:56:17 -2651.273066* 0.0031 FIRE: 47 16:56:17 -2651.273067* 0.0031 FIRE: 48 16:56:17 -2651.273069* 0.0030 FIRE: 49 16:56:17 -2651.273071* 0.0029 FIRE: 50 16:56:17 -2651.273074* 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.712498 Iterations: 306 Function evaluations: 592 Current VFE: 2.712498391372719 Energy of Supercell: -2657.8616789792286 Unrelaxed Cell Volume: 8155.563268617519 Current Relaxed Cell Volume: 8150.867811052988 Current Relaxation Volume: 4.695457564530443 Current Cell: [[ 2.01249391e+01 0.00000000e+00 0.00000000e+00] [ 6.08296597e-06 2.01249442e+01 0.00000000e+00] [-6.54475812e-06 -1.29198795e-06 2.01249399e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:44 -2651.274747* 0.0028 FIRE: 1 16:56:44 -2651.274751* 0.0027 FIRE: 2 16:56:44 -2651.274759* 0.0024 FIRE: 3 16:56:44 -2651.274768* 0.0020 FIRE: 4 16:56:44 -2651.274777* 0.0017 FIRE: 5 16:56:44 -2651.274787* 0.0015 FIRE: 6 16:56:44 -2651.274796* 0.0015 FIRE: 7 16:56:44 -2651.274805* 0.0012 FIRE: 8 16:56:44 -2651.274814* 0.0009 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.712431 Iterations: 146 Function evaluations: 336 Current VFE: 2.7124307501958356 Energy of Supercell: -2657.8616789792286 Unrelaxed Cell Volume: 8155.563268617519 Current Relaxed Cell Volume: 8150.868443886312 Current Relaxation Volume: 4.694824731206609 Current Cell: [[ 2.01249397e+01 0.00000000e+00 0.00000000e+00] [ 5.72807479e-06 2.01249448e+01 0.00000000e+00] [-6.40330984e-06 -1.36904452e-06 2.01249402e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:53 -2651.274814* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.712431 Iterations: 109 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:01 -2651.274814* 0.0009 FIRE: 1 16:57:01 -2651.274815* 0.0008 FIRE: 2 16:57:01 -2651.274816* 0.0007 FIRE: 3 16:57:01 -2651.274818* 0.0007 FIRE: 4 16:57:01 -2651.274819* 0.0007 FIRE: 5 16:57:01 -2651.274821* 0.0007 FIRE: 6 16:57:01 -2651.274823* 0.0007 FIRE: 7 16:57:01 -2651.274825* 0.0006 FIRE: 8 16:57:01 -2651.274827* 0.0006 FIRE: 9 16:57:01 -2651.274828* 0.0004 FIRE: 10 16:57:01 -2651.274830* 0.0003 FIRE: 11 16:57:01 -2651.274830* 0.0003 FIRE: 12 16:57:01 -2651.274831* 0.0002 FIRE: 13 16:57:01 -2651.274831* 0.0002 FIRE: 14 16:57:01 -2651.274831* 0.0002 FIRE: 15 16:57:01 -2651.274831* 0.0001 FIRE: 16 16:57:01 -2651.274831* 0.0001 FIRE: 17 16:57:01 -2651.274831* 0.0001 FIRE: 18 16:57:01 -2651.274831* 0.0001 FIRE: 19 16:57:01 -2651.274831* 0.0001 FIRE: 20 16:57:01 -2651.274831* 0.0001 Optimization terminated successfully. Current function value: 2.712414 Iterations: 168 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.712414201530464 Vacancy Formation Energy (unrelaxed): 3.8744339343656975 Unrelaxed Cell Volume: 8155.563268617519 Relaxed Cell Volume: 8150.868443886312 Relaxation Volume: 4.694824731206609 Relaxed Cell Vector: [20.124939403967147, 5.781089784234187e-06, 20.124939451652192, -6.343501335175735e-06, -1.3829644413405619e-06, 20.124943139704015] Unrelaxed Cell Vector: [20.12880474328995, 0.0, 20.12880474328995, 0.0, 0.0, 20.12880474328995] Relaxed Cell: [[ 2.01249394e+01 0.00000000e+00 0.00000000e+00] [ 5.78108978e-06 2.01249395e+01 0.00000000e+00] [-6.34350134e-06 -1.38296444e-06 2.01249431e+01]] Unrelaxed Cell: [[20.12880474 0. 0. ] [ 0. 20.12880474 0. ] [ 0. 0. 20.12880474]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.8744339343743377, 3.874433934375247, 3.8744339343656975] Formation Energy By Size: [2.7762609854506763, 2.736060232096179, 2.712414201530464] Relaxation Volume By Size: [4.536191902767314, 4.637787938163456, 4.694824731206609] [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: [3.87443393 3.87443393] Fitting Results: (array([ 3.87443393e+00, -2.69821251e-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: [2.77626099 2.73606023] Fitting Results: (array([ 2.68083942, 11.92769605]), 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: [4.5361919 4.63778794] Fitting Results: (array([ 4.77734293, -30.14387863]), 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: [3.87443393 3.87443393] Fitting Results: (array([3.87443393e+00, 5.57114364e-09]), 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: [2.73606023 2.7124142 ] Fitting Results: (array([ 2.67219733, 13.79438671]), 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: [4.63778794 4.69482473] Fitting Results: (array([ 4.79183219, -33.27355845]), 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: [3.87443393 3.87443393 3.87443393] Fitting Results: (array([3.87443393e+00, 1.42566051e-09]), array([2.83598886e-23]), 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: [2.77626099 2.73606023 2.7124142 ] Fitting Results: (array([ 2.67696519, 12.46952914]), array([2.89681962e-06]), 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: [4.5361919 4.63778794 4.69482473] Fitting Results: (array([ 4.78383843, -31.05231199]), array([8.14285235e-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: [3.87443393 3.87443393 3.87443393] Fitting Results: (array([ 3.87443393e+00, 3.68962226e-08, -1.51211498e-07]), 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: [2.77626099 2.73606023 2.7124142 ] Fitting Results: (array([ 2.66313708, 23.80596503, -48.32738349]), 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: [4.5361919 4.63778794 4.69482473] Fitting Results: (array([ 4.80702254, -50.05889691, 81.02533517]), 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: [3.87443393 3.87443393 3.87443393] Fitting Results: (array([ 3.87443393e+00, 1.98607176e-08, -3.54478521e-07]), 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: [2.77626099 2.73606023 2.7124142 ] Fitting Results: (array([ 2.66562318, 18.36139639, -113.29177764]), 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: [4.5361919 4.63778794 4.69482473] Fitting Results: (array([ 4.80285436, -40.93057323, 189.94415986]), 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: [3.87443393 3.87443393 3.87443393] Fitting Results: (array([ 3.87443393e+00, 1.42381391e-08, -1.14871298e-06]), 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: [2.77626099 2.73606023 2.7124142 ] Fitting Results: (array([ 2.66724201, 16.56441326, -367.13010168]), 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: [4.5361919 4.63778794 4.69482473] Fitting Results: (array([ 4.80014025, -37.91776455, 615.5276241 ]), 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: [[3.8744339343764964, 3.874433934349456], [3.874433934364375], [3.874433934321106], [3.8744339343288856], [3.8744339343339527]] Formation Energy Fits By Size: [[2.680839417048792, 2.672197330647044], [2.6769651906996668], [2.663137078774242], [2.6656231831772224], [2.6672420058753996]] Relaxation Volume Fits By Size: [[4.777342931839474, 4.7918321902406324], [4.7838384311977915], [4.807022541790233], [4.802854357461536], [4.800140251250473]] [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" 3.874433934349456 "source-unit" "eV" "source-std-uncert-value" 1.654866537139851e-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" [ "bcc" ] } "host-a" { "source-value" 2.8755435347557072 "source-unit" "angstrom" } "host-b" { "source-value" 2.8755435347557072 "source-unit" "angstrom" } "host-c" { "source-value" 2.8755435347557072 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.874433934373129 "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" 2.8755435347557072 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8755435347557072 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8755435347557072 "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" [ "Cr" ] } } { "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" 2.672197330647044 "source-unit" "eV" "source-std-uncert-value" 0.009060266985963385 } "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" 2.8755435347557072 "source-unit" "angstrom" } "host-b" { "source-value" 2.8755435347557072 "source-unit" "angstrom" } "host-c" { "source-value" 2.8755435347557072 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.874433934373129 "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" 2.8755435347557072 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8755435347557072 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8755435347557072 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.7918321902406324 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015229067331103744 } "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" 2.8755435347557072 "source-unit" "angstrom" } "host-b" { "source-value" 2.8755435347557072 "source-unit" "angstrom" } "host-c" { "source-value" 2.8755435347557072 "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" [ "Cr" ] } } ]