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 EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_000 [3.164849452674389] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82424726 0. 0. ] [ 0. 15.82424726 0. ] [ 0. 0. 15.82424726]] Unrelaxed Cell Vector: [15.824247263371944, 0.0, 15.824247263371944, 0.0, 0.0, 15.824247263371944] Unrelaxed Cell Energy: -2189.998514286349 Energy of Unrelaxed Cell With Vacancy: -2189.998514286349 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:06 -2177.387654* 0.6925 FIRE: 1 18:33:06 -2177.446071* 0.6107 FIRE: 2 18:33:06 -2177.535151* 0.4551 FIRE: 3 18:33:06 -2177.614440* 0.2444 FIRE: 4 18:33:06 -2177.652192* 0.1204 FIRE: 5 18:33:06 -2177.643088* 0.1824 FIRE: 6 18:33:06 -2177.644531* 0.1750 FIRE: 7 18:33:06 -2177.647168* 0.1606 FIRE: 8 18:33:06 -2177.650557* 0.1412 FIRE: 9 18:33:07 -2177.654142* 0.1173 FIRE: 10 18:33:07 -2177.657369* 0.0891 FIRE: 11 18:33:07 -2177.659798* 0.0576 FIRE: 12 18:33:07 -2177.661192* 0.0277 FIRE: 13 18:33:07 -2177.661583* 0.0292 FIRE: 14 18:33:07 -2177.661610* 0.0286 FIRE: 15 18:33:07 -2177.661661* 0.0275 FIRE: 16 18:33:07 -2177.661733* 0.0259 FIRE: 17 18:33:07 -2177.661820* 0.0238 FIRE: 18 18:33:07 -2177.661917* 0.0212 FIRE: 19 18:33:07 -2177.662015* 0.0185 FIRE: 20 18:33:07 -2177.662108* 0.0156 FIRE: 21 18:33:07 -2177.662198* 0.0121 FIRE: 22 18:33:07 -2177.662273* 0.0079 FIRE: 23 18:33:07 -2177.662320* 0.0079 FIRE: 24 18:33:07 -2177.662330* 0.0094 FIRE: 25 18:33:07 -2177.662331* 0.0093 FIRE: 26 18:33:07 -2177.662332* 0.0092 FIRE: 27 18:33:07 -2177.662334* 0.0090 FIRE: 28 18:33:07 -2177.662337* 0.0087 FIRE: 29 18:33:07 -2177.662339* 0.0083 FIRE: 30 18:33:07 -2177.662342* 0.0079 FIRE: 31 18:33:07 -2177.662346* 0.0074 FIRE: 32 18:33:07 -2177.662349* 0.0068 FIRE: 33 18:33:07 -2177.662353* 0.0061 FIRE: 34 18:33:07 -2177.662357* 0.0052 FIRE: 35 18:33:07 -2177.662361* 0.0042 FIRE: 36 18:33:07 -2177.662364* 0.0030 FIRE: 37 18:33:07 -2177.662366* 0.0019 FIRE: 38 18:33:07 -2177.662367* 0.0029 FIRE: 39 18:33:07 -2177.662367* 0.0035 FIRE: 40 18:33:07 -2177.662367* 0.0034 FIRE: 41 18:33:07 -2177.662367* 0.0033 FIRE: 42 18:33:07 -2177.662368* 0.0032 FIRE: 43 18:33:07 -2177.662368* 0.0030 FIRE: 44 18:33:07 -2177.662368* 0.0028 FIRE: 45 18:33:07 -2177.662369* 0.0025 FIRE: 46 18:33:07 -2177.662369* 0.0023 FIRE: 47 18:33:07 -2177.662370* 0.0019 FIRE: 48 18:33:07 -2177.662370* 0.0015 FIRE: 49 18:33:07 -2177.662370* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575793 Iterations: 397 Function evaluations: 708 Current VFE: 3.5757934314842714 Energy of Supercell: -2189.998514286349 Unrelaxed Cell Volume: 3962.499142611826 Current Relaxed Cell Volume: 3961.2854818094656 Current Relaxation Volume: 1.2136608023602093 Current Cell: [[ 1.58226314e+01 0.00000000e+00 0.00000000e+00] [ 8.75772662e-07 1.58226318e+01 0.00000000e+00] [-2.52876986e-08 8.83260969e-07 1.58226313e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:11 -2177.662727* 0.0021 FIRE: 1 18:33:11 -2177.662727* 0.0018 FIRE: 2 18:33:11 -2177.662728* 0.0013 FIRE: 3 18:33:11 -2177.662729* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575792 Iterations: 128 Function evaluations: 306 Current VFE: 3.5757916607149127 Energy of Supercell: -2189.998514286349 Unrelaxed Cell Volume: 3962.499142611826 Current Relaxed Cell Volume: 3961.2823995130525 Current Relaxation Volume: 1.2167430987733496 Current Cell: [[ 1.58226273e+01 0.00000000e+00 0.00000000e+00] [ 8.99763798e-07 1.58226274e+01 0.00000000e+00] [-2.55870859e-08 8.77856394e-07 1.58226275e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:13 -2177.662729* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575792 Iterations: 113 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:14 -2177.662729* 0.0006 FIRE: 1 18:33:14 -2177.662729* 0.0006 FIRE: 2 18:33:14 -2177.662729* 0.0004 FIRE: 3 18:33:14 -2177.662729* 0.0003 FIRE: 4 18:33:14 -2177.662729* 0.0001 FIRE: 5 18:33:14 -2177.662729* 0.0001 FIRE: 6 18:33:14 -2177.662729* 0.0002 FIRE: 7 18:33:14 -2177.662729* 0.0002 FIRE: 8 18:33:14 -2177.662729* 0.0002 FIRE: 9 18:33:14 -2177.662729* 0.0002 FIRE: 10 18:33:14 -2177.662729* 0.0002 FIRE: 11 18:33:14 -2177.662729* 0.0001 FIRE: 12 18:33:14 -2177.662729* 0.0001 FIRE: 13 18:33:14 -2177.662729* 0.0001 FIRE: 14 18:33:14 -2177.662729* 0.0000 FIRE: 15 18:33:14 -2177.662729* 0.0000 FIRE: 16 18:33:14 -2177.662729* 0.0000 FIRE: 17 18:33:14 -2177.662729* 0.0000 FIRE: 18 18:33:14 -2177.662729* 0.0000 FIRE: 19 18:33:14 -2177.662729* 0.0000 FIRE: 20 18:33:14 -2177.662729* 0.0000 Optimization terminated successfully. Current function value: 3.575791 Iterations: 172 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.575791223413944 Vacancy Formation Energy (unrelaxed): 3.850866564401258 Unrelaxed Cell Volume: 3962.499142611826 Relaxed Cell Volume: 3961.2823995130525 Relaxation Volume: 1.2167430987733496 Relaxed Cell Vector: [15.822626036628765, 8.854299830053777e-07, 15.822625843384312, -2.621961597610345e-08, 8.999210643093324e-07, 15.822625094030439] Unrelaxed Cell Vector: [15.824247263371944, 0.0, 15.824247263371944, 0.0, 0.0, 15.824247263371944] Relaxed Cell: [[ 1.58226260e+01 0.00000000e+00 0.00000000e+00] [ 8.85429983e-07 1.58226258e+01 0.00000000e+00] [-2.62196160e-08 8.99921064e-07 1.58226251e+01]] Unrelaxed Cell: [[15.82424726 0. 0. ] [ 0. 15.82424726 0. ] [ 0. 0. 15.82424726]] Supercell Size: 6 Unrelaxed Cell: [[18.98909672 0. 0. ] [ 0. 18.98909672 0. ] [ 0. 0. 18.98909672]] Unrelaxed Cell Vector: [18.989096716046333, 0.0, 18.989096716046333, 0.0, 0.0, 18.989096716046333] Unrelaxed Cell Energy: -3784.317432687337 Energy of Unrelaxed Cell With Vacancy: -3784.317432687337 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:16 -3771.706572* 0.6925 FIRE: 1 18:33:16 -3771.764989* 0.6107 FIRE: 2 18:33:16 -3771.854070* 0.4551 FIRE: 3 18:33:16 -3771.933376* 0.2445 FIRE: 4 18:33:16 -3771.971275* 0.1204 FIRE: 5 18:33:16 -3771.962654* 0.1814 FIRE: 6 18:33:16 -3771.964114* 0.1739 FIRE: 7 18:33:16 -3771.966781* 0.1599 FIRE: 8 18:33:16 -3771.970200* 0.1412 FIRE: 9 18:33:16 -3771.973806* 0.1172 FIRE: 10 18:33:16 -3771.977038* 0.0889 FIRE: 11 18:33:16 -3771.979458* 0.0574 FIRE: 12 18:33:16 -3771.980843* 0.0296 FIRE: 13 18:33:16 -3771.981252* 0.0309 FIRE: 14 18:33:16 -3771.981282* 0.0303 FIRE: 15 18:33:16 -3771.981339* 0.0291 FIRE: 16 18:33:16 -3771.981420* 0.0274 FIRE: 17 18:33:16 -3771.981518* 0.0252 FIRE: 18 18:33:16 -3771.981627* 0.0225 FIRE: 19 18:33:16 -3771.981738* 0.0194 FIRE: 20 18:33:16 -3771.981844* 0.0160 FIRE: 21 18:33:16 -3771.981946* 0.0119 FIRE: 22 18:33:16 -3771.982032* 0.0072 FIRE: 23 18:33:16 -3771.982087* 0.0080 FIRE: 24 18:33:16 -3771.982102* 0.0099 FIRE: 25 18:33:16 -3771.982103* 0.0098 FIRE: 26 18:33:16 -3771.982105* 0.0097 FIRE: 27 18:33:16 -3771.982107* 0.0094 FIRE: 28 18:33:16 -3771.982110* 0.0091 FIRE: 29 18:33:16 -3771.982114* 0.0087 FIRE: 30 18:33:16 -3771.982118* 0.0083 FIRE: 31 18:33:16 -3771.982122* 0.0078 FIRE: 32 18:33:16 -3771.982127* 0.0072 FIRE: 33 18:33:16 -3771.982132* 0.0064 FIRE: 34 18:33:16 -3771.982138* 0.0055 FIRE: 35 18:33:16 -3771.982143* 0.0044 FIRE: 36 18:33:16 -3771.982149* 0.0032 FIRE: 37 18:33:16 -3771.982153* 0.0019 FIRE: 38 18:33:16 -3771.982156* 0.0022 FIRE: 39 18:33:16 -3771.982159* 0.0026 FIRE: 40 18:33:16 -3771.982161* 0.0031 FIRE: 41 18:33:16 -3771.982163* 0.0030 FIRE: 42 18:33:16 -3771.982164* 0.0025 FIRE: 43 18:33:16 -3771.982164* 0.0024 FIRE: 44 18:33:16 -3771.982164* 0.0024 FIRE: 45 18:33:16 -3771.982165* 0.0023 FIRE: 46 18:33:16 -3771.982165* 0.0022 FIRE: 47 18:33:16 -3771.982165* 0.0020 FIRE: 48 18:33:16 -3771.982166* 0.0019 FIRE: 49 18:33:16 -3771.982166* 0.0017 FIRE: 50 18:33:16 -3771.982167* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575067 Iterations: 405 Function evaluations: 739 Current VFE: 3.575067498660246 Energy of Supercell: -3784.317432687337 Unrelaxed Cell Volume: 6847.198518433241 Current Relaxed Cell Volume: 6845.993022861033 Current Relaxation Volume: 1.2054955722078375 Current Cell: [[ 1.89879824e+01 0.00000000e+00 0.00000000e+00] [-7.14145616e-08 1.89879824e+01 0.00000000e+00] [-5.40929401e-07 2.80500554e-07 1.89879819e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:24 -3771.982371* 0.0019 FIRE: 1 18:33:24 -3771.982372* 0.0016 FIRE: 2 18:33:24 -3771.982372* 0.0011 FIRE: 3 18:33:24 -3771.982373* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575066 Iterations: 127 Function evaluations: 302 Current VFE: 3.5750655406886835 Energy of Supercell: -3784.317432687337 Unrelaxed Cell Volume: 6847.198518433241 Current Relaxed Cell Volume: 6845.991858178443 Current Relaxation Volume: 1.206660254797498 Current Cell: [[ 1.89879816e+01 0.00000000e+00 0.00000000e+00] [-7.34298624e-08 1.89879807e+01 0.00000000e+00] [-5.49396992e-07 2.78136744e-07 1.89879812e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:27 -3771.982373* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575066 Iterations: 117 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:29 -3771.982373* 0.0005 FIRE: 1 18:33:29 -3771.982373* 0.0004 FIRE: 2 18:33:29 -3771.982373* 0.0004 FIRE: 3 18:33:29 -3771.982373* 0.0003 FIRE: 4 18:33:29 -3771.982374* 0.0001 FIRE: 5 18:33:29 -3771.982374* 0.0001 FIRE: 6 18:33:29 -3771.982374* 0.0001 FIRE: 7 18:33:29 -3771.982374* 0.0001 FIRE: 8 18:33:29 -3771.982374* 0.0001 FIRE: 9 18:33:29 -3771.982374* 0.0001 FIRE: 10 18:33:29 -3771.982374* 0.0001 FIRE: 11 18:33:29 -3771.982374* 0.0001 FIRE: 12 18:33:29 -3771.982374* 0.0000 FIRE: 13 18:33:29 -3771.982374* 0.0000 FIRE: 14 18:33:29 -3771.982374* 0.0000 FIRE: 15 18:33:29 -3771.982374* 0.0000 FIRE: 16 18:33:29 -3771.982374* 0.0000 FIRE: 17 18:33:29 -3771.982374* 0.0000 FIRE: 18 18:33:29 -3771.982374* 0.0000 FIRE: 19 18:33:29 -3771.982374* 0.0000 FIRE: 20 18:33:29 -3771.982374* 0.0000 Optimization terminated successfully. Current function value: 3.575065 Iterations: 170 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.5750650634263366 Vacancy Formation Energy (unrelaxed): 3.8508665644003486 Unrelaxed Cell Volume: 6847.198518433241 Relaxed Cell Volume: 6845.991858178443 Relaxation Volume: 1.206660254797498 Relaxed Cell Vector: [18.98798030119857, -7.515998461565562e-08, 18.98798071477168, -5.624938128305117e-07, 2.762070307463634e-07, 18.98798061267543] Unrelaxed Cell Vector: [18.989096716046333, 0.0, 18.989096716046333, 0.0, 0.0, 18.989096716046333] Relaxed Cell: [[ 1.89879803e+01 0.00000000e+00 0.00000000e+00] [-7.51599846e-08 1.89879807e+01 0.00000000e+00] [-5.62493813e-07 2.76207031e-07 1.89879806e+01]] Unrelaxed Cell: [[18.98909672 0. 0. ] [ 0. 18.98909672 0. ] [ 0. 0. 18.98909672]] Supercell Size: 7 Unrelaxed Cell: [[22.15394617 0. 0. ] [ 0. 22.15394617 0. ] [ 0. 0. 22.15394617]] Unrelaxed Cell Vector: [22.153946168720722, 0.0, 22.153946168720722, 0.0, 0.0, 22.153946168720722] Unrelaxed Cell Energy: -6009.35592320112 Energy of Unrelaxed Cell With Vacancy: -6009.35592320112 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:32 -5996.745063* 0.6925 FIRE: 1 18:33:32 -5996.803480* 0.6107 FIRE: 2 18:33:32 -5996.892560* 0.4551 FIRE: 3 18:33:32 -5996.971867* 0.2445 FIRE: 4 18:33:32 -5997.009771* 0.1204 FIRE: 5 18:33:32 -5997.001190* 0.1814 FIRE: 6 18:33:32 -5997.002656* 0.1739 FIRE: 7 18:33:32 -5997.005334* 0.1599 FIRE: 8 18:33:32 -5997.008768* 0.1412 FIRE: 9 18:33:32 -5997.012389* 0.1172 FIRE: 10 18:33:32 -5997.015636* 0.0889 FIRE: 11 18:33:32 -5997.018066* 0.0574 FIRE: 12 18:33:32 -5997.019456* 0.0299 FIRE: 13 18:33:32 -5997.019867* 0.0312 FIRE: 14 18:33:32 -5997.019897* 0.0306 FIRE: 15 18:33:32 -5997.019956* 0.0294 FIRE: 16 18:33:32 -5997.020038* 0.0277 FIRE: 17 18:33:32 -5997.020138* 0.0255 FIRE: 18 18:33:32 -5997.020249* 0.0228 FIRE: 19 18:33:32 -5997.020363* 0.0197 FIRE: 20 18:33:32 -5997.020473* 0.0162 FIRE: 21 18:33:32 -5997.020579* 0.0121 FIRE: 22 18:33:32 -5997.020671* 0.0074 FIRE: 23 18:33:32 -5997.020733* 0.0077 FIRE: 24 18:33:32 -5997.020757* 0.0097 FIRE: 25 18:33:32 -5997.020757* 0.0097 FIRE: 26 18:33:32 -5997.020759* 0.0095 FIRE: 27 18:33:32 -5997.020762* 0.0093 FIRE: 28 18:33:32 -5997.020765* 0.0090 FIRE: 29 18:33:32 -5997.020769* 0.0086 FIRE: 30 18:33:32 -5997.020774* 0.0082 FIRE: 31 18:33:32 -5997.020779* 0.0077 FIRE: 32 18:33:32 -5997.020785* 0.0071 FIRE: 33 18:33:32 -5997.020791* 0.0063 FIRE: 34 18:33:32 -5997.020799* 0.0054 FIRE: 35 18:33:32 -5997.020806* 0.0044 FIRE: 36 18:33:32 -5997.020814* 0.0033 FIRE: 37 18:33:32 -5997.020821* 0.0020 FIRE: 38 18:33:32 -5997.020828* 0.0023 FIRE: 39 18:33:32 -5997.020835* 0.0026 FIRE: 40 18:33:32 -5997.020841* 0.0026 FIRE: 41 18:33:32 -5997.020847* 0.0025 FIRE: 42 18:33:32 -5997.020852* 0.0023 FIRE: 43 18:33:32 -5997.020856* 0.0021 FIRE: 44 18:33:32 -5997.020856* 0.0017 FIRE: 45 18:33:32 -5997.020856* 0.0017 FIRE: 46 18:33:32 -5997.020857* 0.0017 FIRE: 47 18:33:32 -5997.020857* 0.0016 FIRE: 48 18:33:32 -5997.020858* 0.0015 FIRE: 49 18:33:32 -5997.020858* 0.0014 FIRE: 50 18:33:32 -5997.020859* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574942 Iterations: 353 Function evaluations: 650 Current VFE: 3.574942263949197 Energy of Supercell: -6009.35592320112 Unrelaxed Cell Volume: 10873.097647326842 Current Relaxed Cell Volume: 10871.895300555341 Current Relaxation Volume: 1.2023467715007428 Current Cell: [[ 2.21531299e+01 0.00000000e+00 0.00000000e+00] [ 1.11779518e-07 2.21531296e+01 0.00000000e+00] [ 9.97705779e-07 -1.55606672e-07 2.21531292e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:39 -5997.020987* 0.0018 FIRE: 1 18:33:39 -5997.020987* 0.0015 FIRE: 2 18:33:39 -5997.020988* 0.0011 FIRE: 3 18:33:39 -5997.020989* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574940 Iterations: 116 Function evaluations: 285 Current VFE: 3.5749398844545794 Energy of Supercell: -6009.35592320112 Unrelaxed Cell Volume: 10873.097647326842 Current Relaxed Cell Volume: 10871.894080885355 Current Relaxation Volume: 1.2035664414870553 Current Cell: [[ 2.21531285e+01 0.00000000e+00 0.00000000e+00] [ 1.13183071e-07 2.21531291e+01 0.00000000e+00] [ 1.01083355e-06 -1.57493072e-07 2.21531286e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:43 -5997.020989* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574940 Iterations: 107 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:48 -5997.020989* 0.0007 FIRE: 1 18:33:48 -5997.020989* 0.0006 FIRE: 2 18:33:48 -5997.020990* 0.0004 FIRE: 3 18:33:48 -5997.020990* 0.0003 FIRE: 4 18:33:48 -5997.020990* 0.0001 FIRE: 5 18:33:48 -5997.020990* 0.0002 FIRE: 6 18:33:48 -5997.020990* 0.0003 FIRE: 7 18:33:48 -5997.020990* 0.0003 FIRE: 8 18:33:48 -5997.020990* 0.0003 FIRE: 9 18:33:48 -5997.020990* 0.0002 FIRE: 10 18:33:48 -5997.020990* 0.0002 FIRE: 11 18:33:48 -5997.020990* 0.0002 FIRE: 12 18:33:48 -5997.020990* 0.0001 FIRE: 13 18:33:48 -5997.020990* 0.0001 FIRE: 14 18:33:48 -5997.020990* 0.0001 FIRE: 15 18:33:48 -5997.020990* 0.0000 FIRE: 16 18:33:48 -5997.020990* 0.0000 FIRE: 17 18:33:48 -5997.020990* 0.0000 FIRE: 18 18:33:48 -5997.020990* 0.0000 FIRE: 19 18:33:48 -5997.020990* 0.0000 FIRE: 20 18:33:48 -5997.020990* 0.0000 Optimization terminated successfully. Current function value: 3.574939 Iterations: 158 Function evaluations: 401 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.574938934104466 Vacancy Formation Energy (unrelaxed): 3.850866564392163 Unrelaxed Cell Volume: 10873.097647326842 Relaxed Cell Volume: 10871.894080885355 Relaxation Volume: 1.2035664414870553 Relaxed Cell Vector: [22.153128592437525, 1.1361653879165327e-07, 22.153128940272474, 1.0386845427153197e-06, -1.600604380369945e-07, 22.15312849446121] Unrelaxed Cell Vector: [22.153946168720722, 0.0, 22.153946168720722, 0.0, 0.0, 22.153946168720722] Relaxed Cell: [[ 2.21531286e+01 0.00000000e+00 0.00000000e+00] [ 1.13616539e-07 2.21531289e+01 0.00000000e+00] [ 1.03868454e-06 -1.60060438e-07 2.21531285e+01]] Unrelaxed Cell: [[22.15394617 0. 0. ] [ 0. 22.15394617 0. ] [ 0. 0. 22.15394617]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.850866564401258, 3.8508665644003486, 3.850866564392163] Formation Energy By Size: [3.575791223413944, 3.5750650634263366, 3.574938934104466] Relaxation Volume By Size: [1.2167430987733496, 1.206660254797498, 1.2035664414870553] [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: [3.85086656 3.85086656] Fitting Results: (array([3.85086656e+00, 2.69634916e-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: [3.57579122 3.57506506] Fitting Results: (array([3.57406759, 0.21545406]), 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: [1.2167431 1.20666025] Fitting Results: (array([1.19281019, 2.99161305]), 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: [3.85086656 3.85086656] Fitting Results: (array([3.85086656e+00, 4.77500427e-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: [3.57506506 3.57493893] Fitting Results: (array([3.57472441, 0.07358007]), 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: [1.20666025 1.20356644] Fitting Results: (array([1.19830452, 1.80483811]), 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: [3.85086656 3.85086656 3.85086656] Fitting Results: (array([3.85086656e+00, 1.57753154e-09]), array([1.68746897e-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: [3.57579122 3.57506506 3.57493893] Fitting Results: (array([3.57436204, 0.17427315]), array([1.67333273e-08]), 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: [1.2167431 1.20666025 1.20356644] Fitting Results: (array([1.19527329, 2.64713502]), array([1.17088292e-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: [3.85086656 3.85086656 3.85086656] Fitting Results: (array([ 3.85086656e+00, 2.89386413e-08, -1.16640790e-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: [3.57579122 3.57506506 3.57493893] Fitting Results: (array([ 3.57541302, -0.68732937, 3.67302352]), 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: [1.2167431 1.20666025 1.20356644] Fitting Results: (array([ 1.20406471, -4.56016409, 30.72481609]), 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: [3.85086656 3.85086656 3.85086656] Fitting Results: (array([ 3.85086656e+00, 1.57978763e-08, -2.73435919e-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: [3.57579122 3.57506506 3.57493893] Fitting Results: (array([ 3.57522407, -0.27352612, 8.61050887]), 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: [1.2167431 1.20666025 1.20356644] Fitting Results: (array([ 1.20248413, -1.09870274, 72.02684651]), 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: [3.85086656 3.85086656 3.85086656] Fitting Results: (array([ 3.85086656e+00, 1.14607590e-08, -8.86088635e-07]), 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: [3.57579122 3.57506506 3.57493893] Fitting Results: (array([ 3.57510103, -0.13695011, 27.90296933]), 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: [1.2167431 1.20666025 1.20356644] Fitting Results: (array([1.20145494e+00, 4.37546440e-02, 2.33408143e+02]), 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: [[3.850866564399101, 3.850866564378242], [3.85086656438975], [3.8508665643563726], [3.850866564362374], [3.850866564366283]] Formation Energy Fits By Size: [[3.5740675909158877, 3.5747244149428594], [3.574362043532275], [3.575413020777591], [3.575224069518655], [3.5751010342243834]] Relaxation Volume Fits By Size: [[1.1928101943911091, 1.19830452278583], [1.1952732884690935], [1.204064705780296], [1.202484129819985], [1.201454940443354]] [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" 3.850866564378242 "source-unit" "eV" "source-std-uncert-value" 9.503501135228934e-07 } "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" 3.164849452674389 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849452674389 "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" 8.759994057145436 "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" 3.164849452674389 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.164849452674389 "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" 3.5747244149428594 "source-unit" "eV" "source-std-uncert-value" 0.0006886064905238872 } "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" 3.164849452674389 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849452674389 "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" 8.759994057145436 "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" 3.164849452674389 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.164849452674389 "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" 1.19830452278583 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005760488080073565 } "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" 3.164849452674389 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849452674389 "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" ] } } ]