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_ZhouWadleyJohnson_2001_W__MO_621445647666_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: -2189.998516213892 Energy of Unrelaxed Cell With Vacancy: -2189.998516213892 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:59 -2177.387656* 0.6925 FIRE: 1 18:32:59 -2177.446073* 0.6107 FIRE: 2 18:32:59 -2177.535153* 0.4551 FIRE: 3 18:32:59 -2177.614442* 0.2444 FIRE: 4 18:32:59 -2177.652194* 0.1204 FIRE: 5 18:32:59 -2177.643090* 0.1824 FIRE: 6 18:32:59 -2177.644532* 0.1750 FIRE: 7 18:32:59 -2177.647170* 0.1606 FIRE: 8 18:32:59 -2177.650559* 0.1412 FIRE: 9 18:32:59 -2177.654144* 0.1173 FIRE: 10 18:32:59 -2177.657371* 0.0891 FIRE: 11 18:32:59 -2177.659800* 0.0576 FIRE: 12 18:32:59 -2177.661194* 0.0277 FIRE: 13 18:32:59 -2177.661585* 0.0292 FIRE: 14 18:32:59 -2177.661612* 0.0286 FIRE: 15 18:32:59 -2177.661663* 0.0275 FIRE: 16 18:32:59 -2177.661735* 0.0259 FIRE: 17 18:32:59 -2177.661822* 0.0238 FIRE: 18 18:32:59 -2177.661919* 0.0212 FIRE: 19 18:32:59 -2177.662017* 0.0185 FIRE: 20 18:32:59 -2177.662110* 0.0156 FIRE: 21 18:32:59 -2177.662200* 0.0121 FIRE: 22 18:33:00 -2177.662275* 0.0079 FIRE: 23 18:33:00 -2177.662322* 0.0079 FIRE: 24 18:33:00 -2177.662332* 0.0094 FIRE: 25 18:33:00 -2177.662333* 0.0093 FIRE: 26 18:33:00 -2177.662334* 0.0092 FIRE: 27 18:33:00 -2177.662336* 0.0090 FIRE: 28 18:33:00 -2177.662338* 0.0087 FIRE: 29 18:33:00 -2177.662341* 0.0083 FIRE: 30 18:33:00 -2177.662344* 0.0079 FIRE: 31 18:33:00 -2177.662348* 0.0074 FIRE: 32 18:33:00 -2177.662351* 0.0068 FIRE: 33 18:33:00 -2177.662355* 0.0061 FIRE: 34 18:33:00 -2177.662359* 0.0052 FIRE: 35 18:33:00 -2177.662363* 0.0042 FIRE: 36 18:33:00 -2177.662366* 0.0030 FIRE: 37 18:33:00 -2177.662368* 0.0019 FIRE: 38 18:33:00 -2177.662369* 0.0029 FIRE: 39 18:33:00 -2177.662369* 0.0035 FIRE: 40 18:33:00 -2177.662369* 0.0034 FIRE: 41 18:33:00 -2177.662369* 0.0033 FIRE: 42 18:33:00 -2177.662370* 0.0032 FIRE: 43 18:33:00 -2177.662370* 0.0030 FIRE: 44 18:33:00 -2177.662370* 0.0028 FIRE: 45 18:33:00 -2177.662371* 0.0025 FIRE: 46 18:33:00 -2177.662371* 0.0023 FIRE: 47 18:33:00 -2177.662372* 0.0019 FIRE: 48 18:33:00 -2177.662372* 0.0015 FIRE: 49 18:33:00 -2177.662372* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575793 Iterations: 464 Function evaluations: 808 Current VFE: 3.575793435070409 Energy of Supercell: -2189.998516213892 Unrelaxed Cell Volume: 3962.499142611826 Current Relaxed Cell Volume: 3961.285093795175 Current Relaxation Volume: 1.2140488166510295 Current Cell: [[ 1.58226319e+01 0.00000000e+00 0.00000000e+00] [-4.34121610e-07 1.58226303e+01 0.00000000e+00] [ 1.11742849e-06 2.39427383e-06 1.58226308e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:37 -2177.662729* 0.0021 FIRE: 1 18:33:37 -2177.662729* 0.0018 FIRE: 2 18:33:37 -2177.662730* 0.0013 FIRE: 3 18:33:37 -2177.662730* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575792 Iterations: 133 Function evaluations: 313 Current VFE: 3.575791664139615 Energy of Supercell: -2189.998516213892 Unrelaxed Cell Volume: 3962.499142611826 Current Relaxed Cell Volume: 3961.2825925450943 Current Relaxation Volume: 1.2165500667315428 Current Cell: [[ 1.58226281e+01 0.00000000e+00 0.00000000e+00] [-4.24274195e-07 1.58226274e+01 0.00000000e+00] [ 1.14824442e-06 2.49158385e-06 1.58226275e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:49 -2177.662730* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575792 Iterations: 116 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:01 -2177.662730* 0.0006 FIRE: 1 18:34:01 -2177.662731* 0.0006 FIRE: 2 18:34:01 -2177.662731* 0.0004 FIRE: 3 18:34:01 -2177.662731* 0.0003 FIRE: 4 18:34:01 -2177.662731* 0.0001 FIRE: 5 18:34:01 -2177.662731* 0.0001 FIRE: 6 18:34:01 -2177.662731* 0.0002 FIRE: 7 18:34:01 -2177.662731* 0.0002 FIRE: 8 18:34:01 -2177.662731* 0.0002 FIRE: 9 18:34:01 -2177.662731* 0.0002 FIRE: 10 18:34:01 -2177.662731* 0.0002 FIRE: 11 18:34:01 -2177.662731* 0.0001 FIRE: 12 18:34:01 -2177.662731* 0.0001 FIRE: 13 18:34:01 -2177.662731* 0.0001 FIRE: 14 18:34:01 -2177.662731* 0.0000 FIRE: 15 18:34:01 -2177.662731* 0.0000 FIRE: 16 18:34:01 -2177.662731* 0.0000 FIRE: 17 18:34:01 -2177.662731* 0.0000 FIRE: 18 18:34:01 -2177.662731* 0.0000 FIRE: 19 18:34:01 -2177.662731* 0.0000 FIRE: 20 18:34:01 -2177.662731* 0.0000 Optimization terminated successfully. Current function value: 3.575791 Iterations: 183 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.5757912269818917 Vacancy Formation Energy (unrelaxed): 3.850866570823655 Unrelaxed Cell Volume: 3962.499142611826 Relaxed Cell Volume: 3961.2825925450943 Relaxation Volume: 1.2165500667315428 Relaxed Cell Vector: [15.822625766383855, -4.226972862004465e-07, 15.822626056297299, 1.1832577669674908e-06, 2.559865417348904e-06, 15.822625973876344] Unrelaxed Cell Vector: [15.824247263371944, 0.0, 15.824247263371944, 0.0, 0.0, 15.824247263371944] Relaxed Cell: [[ 1.58226258e+01 0.00000000e+00 0.00000000e+00] [-4.22697286e-07 1.58226261e+01 0.00000000e+00] [ 1.18325777e-06 2.55986542e-06 1.58226260e+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: -3784.3174360172115 Energy of Unrelaxed Cell With Vacancy: -3784.3174360172115 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:17 -3771.706575* 0.6925 FIRE: 1 18:34:17 -3771.764992* 0.6107 FIRE: 2 18:34:17 -3771.854073* 0.4551 FIRE: 3 18:34:17 -3771.933379* 0.2445 FIRE: 4 18:34:17 -3771.971278* 0.1204 FIRE: 5 18:34:17 -3771.962657* 0.1814 FIRE: 6 18:34:17 -3771.964117* 0.1739 FIRE: 7 18:34:17 -3771.966785* 0.1599 FIRE: 8 18:34:17 -3771.970203* 0.1412 FIRE: 9 18:34:17 -3771.973809* 0.1172 FIRE: 10 18:34:17 -3771.977042* 0.0889 FIRE: 11 18:34:17 -3771.979461* 0.0574 FIRE: 12 18:34:17 -3771.980846* 0.0296 FIRE: 13 18:34:17 -3771.981255* 0.0309 FIRE: 14 18:34:17 -3771.981285* 0.0303 FIRE: 15 18:34:17 -3771.981342* 0.0291 FIRE: 16 18:34:17 -3771.981423* 0.0274 FIRE: 17 18:34:17 -3771.981521* 0.0252 FIRE: 18 18:34:17 -3771.981630* 0.0225 FIRE: 19 18:34:17 -3771.981741* 0.0194 FIRE: 20 18:34:17 -3771.981847* 0.0160 FIRE: 21 18:34:17 -3771.981949* 0.0119 FIRE: 22 18:34:17 -3771.982035* 0.0072 FIRE: 23 18:34:17 -3771.982091* 0.0080 FIRE: 24 18:34:17 -3771.982106* 0.0099 FIRE: 25 18:34:17 -3771.982107* 0.0098 FIRE: 26 18:34:17 -3771.982108* 0.0097 FIRE: 27 18:34:18 -3771.982111* 0.0094 FIRE: 28 18:34:18 -3771.982113* 0.0091 FIRE: 29 18:34:18 -3771.982117* 0.0087 FIRE: 30 18:34:18 -3771.982121* 0.0083 FIRE: 31 18:34:18 -3771.982125* 0.0078 FIRE: 32 18:34:18 -3771.982130* 0.0072 FIRE: 33 18:34:18 -3771.982135* 0.0064 FIRE: 34 18:34:18 -3771.982141* 0.0055 FIRE: 35 18:34:18 -3771.982147* 0.0044 FIRE: 36 18:34:18 -3771.982152* 0.0032 FIRE: 37 18:34:18 -3771.982156* 0.0019 FIRE: 38 18:34:18 -3771.982160* 0.0022 FIRE: 39 18:34:18 -3771.982162* 0.0026 FIRE: 40 18:34:18 -3771.982164* 0.0031 FIRE: 41 18:34:18 -3771.982166* 0.0030 FIRE: 42 18:34:18 -3771.982167* 0.0025 FIRE: 43 18:34:18 -3771.982168* 0.0024 FIRE: 44 18:34:18 -3771.982168* 0.0024 FIRE: 45 18:34:18 -3771.982168* 0.0023 FIRE: 46 18:34:18 -3771.982168* 0.0022 FIRE: 47 18:34:18 -3771.982169* 0.0020 FIRE: 48 18:34:18 -3771.982169* 0.0019 FIRE: 49 18:34:18 -3771.982170* 0.0017 FIRE: 50 18:34:18 -3771.982170* 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: 3.575068 Iterations: 308 Function evaluations: 585 Current VFE: 3.575067565626796 Energy of Supercell: -3784.3174360172115 Unrelaxed Cell Volume: 6847.198518433241 Current Relaxed Cell Volume: 6845.9919779445545 Current Relaxation Volume: 1.206540488686187 Current Cell: [[ 1.89879800e+01 0.00000000e+00 0.00000000e+00] [ 6.16458757e-05 1.89879815e+01 0.00000000e+00] [ 5.09842439e-05 -2.90688498e-06 1.89879824e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:47 -3771.982374* 0.0019 FIRE: 1 18:34:47 -3771.982375* 0.0017 FIRE: 2 18:34:47 -3771.982376* 0.0011 FIRE: 3 18:34:47 -3771.982376* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575066 Iterations: 197 Function evaluations: 406 Current VFE: 3.5750655469018966 Energy of Supercell: -3784.3174360172115 Unrelaxed Cell Volume: 6847.198518433241 Current Relaxed Cell Volume: 6845.99166324768 Current Relaxation Volume: 1.2068551855609257 Current Cell: [[ 1.89879808e+01 0.00000000e+00 0.00000000e+00] [ 3.35102309e-08 1.89879807e+01 0.00000000e+00] [-1.13777594e-09 -6.01994640e-06 1.89879815e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:05 -3771.982376* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575066 Iterations: 106 Function evaluations: 264 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:15 -3771.982376* 0.0005 FIRE: 1 18:35:15 -3771.982376* 0.0004 FIRE: 2 18:35:15 -3771.982377* 0.0004 FIRE: 3 18:35:15 -3771.982377* 0.0003 FIRE: 4 18:35:15 -3771.982377* 0.0001 FIRE: 5 18:35:15 -3771.982377* 0.0001 FIRE: 6 18:35:15 -3771.982377* 0.0001 FIRE: 7 18:35:15 -3771.982377* 0.0001 FIRE: 8 18:35:15 -3771.982377* 0.0001 FIRE: 9 18:35:15 -3771.982377* 0.0001 FIRE: 10 18:35:15 -3771.982377* 0.0001 FIRE: 11 18:35:15 -3771.982377* 0.0001 FIRE: 12 18:35:15 -3771.982377* 0.0000 FIRE: 13 18:35:15 -3771.982377* 0.0000 FIRE: 14 18:35:15 -3771.982377* 0.0000 FIRE: 15 18:35:15 -3771.982377* 0.0000 FIRE: 16 18:35:15 -3771.982377* 0.0000 FIRE: 17 18:35:15 -3771.982377* 0.0000 FIRE: 18 18:35:15 -3771.982377* 0.0000 FIRE: 19 18:35:15 -3771.982377* 0.0000 FIRE: 20 18:35:15 -3771.982377* 0.0000 Optimization terminated successfully. Current function value: 3.575065 Iterations: 167 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.575065069777338 Vacancy Formation Energy (unrelaxed): 3.8508665708263834 Unrelaxed Cell Volume: 6847.198518433241 Relaxed Cell Volume: 6845.99166324768 Relaxation Volume: 1.2068551855609257 Relaxed Cell Vector: [18.98798074202111, 3.382490864378582e-08, 18.987980829524314, -1.1545994678035487e-09, -6.105549469129289e-06, 18.987980123451152] Unrelaxed Cell Vector: [18.989096716046333, 0.0, 18.989096716046333, 0.0, 0.0, 18.989096716046333] Relaxed Cell: [[ 1.89879807e+01 0.00000000e+00 0.00000000e+00] [ 3.38249086e-08 1.89879808e+01 0.00000000e+00] [-1.15459947e-09 -6.10554947e-06 1.89879801e+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: -6009.3559284924695 Energy of Unrelaxed Cell With Vacancy: -6009.3559284924695 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:28 -5996.745068* 0.6925 FIRE: 1 18:35:28 -5996.803485* 0.6107 FIRE: 2 18:35:28 -5996.892566* 0.4551 FIRE: 3 18:35:28 -5996.971872* 0.2445 FIRE: 4 18:35:28 -5997.009776* 0.1204 FIRE: 5 18:35:28 -5997.001195* 0.1814 FIRE: 6 18:35:28 -5997.002661* 0.1739 FIRE: 7 18:35:28 -5997.005340* 0.1599 FIRE: 8 18:35:28 -5997.008773* 0.1412 FIRE: 9 18:35:29 -5997.012394* 0.1172 FIRE: 10 18:35:29 -5997.015641* 0.0889 FIRE: 11 18:35:29 -5997.018071* 0.0574 FIRE: 12 18:35:29 -5997.019461* 0.0299 FIRE: 13 18:35:29 -5997.019872* 0.0312 FIRE: 14 18:35:29 -5997.019902* 0.0306 FIRE: 15 18:35:29 -5997.019961* 0.0294 FIRE: 16 18:35:29 -5997.020043* 0.0277 FIRE: 17 18:35:29 -5997.020143* 0.0255 FIRE: 18 18:35:29 -5997.020255* 0.0228 FIRE: 19 18:35:29 -5997.020369* 0.0197 FIRE: 20 18:35:29 -5997.020478* 0.0162 FIRE: 21 18:35:29 -5997.020584* 0.0121 FIRE: 22 18:35:29 -5997.020676* 0.0074 FIRE: 23 18:35:29 -5997.020738* 0.0077 FIRE: 24 18:35:29 -5997.020762* 0.0097 FIRE: 25 18:35:29 -5997.020763* 0.0097 FIRE: 26 18:35:29 -5997.020765* 0.0095 FIRE: 27 18:35:29 -5997.020767* 0.0093 FIRE: 28 18:35:29 -5997.020771* 0.0090 FIRE: 29 18:35:29 -5997.020775* 0.0086 FIRE: 30 18:35:29 -5997.020779* 0.0082 FIRE: 31 18:35:29 -5997.020784* 0.0077 FIRE: 32 18:35:29 -5997.020790* 0.0071 FIRE: 33 18:35:29 -5997.020797* 0.0063 FIRE: 34 18:35:29 -5997.020804* 0.0054 FIRE: 35 18:35:29 -5997.020811* 0.0044 FIRE: 36 18:35:29 -5997.020819* 0.0033 FIRE: 37 18:35:29 -5997.020827* 0.0020 FIRE: 38 18:35:29 -5997.020833* 0.0023 FIRE: 39 18:35:29 -5997.020840* 0.0026 FIRE: 40 18:35:29 -5997.020846* 0.0026 FIRE: 41 18:35:29 -5997.020852* 0.0025 FIRE: 42 18:35:29 -5997.020857* 0.0023 FIRE: 43 18:35:29 -5997.020861* 0.0021 FIRE: 44 18:35:29 -5997.020862* 0.0017 FIRE: 45 18:35:29 -5997.020862* 0.0017 FIRE: 46 18:35:29 -5997.020862* 0.0017 FIRE: 47 18:35:29 -5997.020862* 0.0016 FIRE: 48 18:35:29 -5997.020863* 0.0015 FIRE: 49 18:35:29 -5997.020863* 0.0014 FIRE: 50 18:35:29 -5997.020864* 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: 333 Function evaluations: 609 Current VFE: 3.5749422740873342 Energy of Supercell: -6009.3559284924695 Unrelaxed Cell Volume: 10873.097647326842 Current Relaxed Cell Volume: 10871.895507846164 Current Relaxation Volume: 1.2021394806779426 Current Cell: [[ 2.21531301e+01 0.00000000e+00 0.00000000e+00] [-4.73120701e-07 2.21531300e+01 0.00000000e+00] [ 1.54214590e-07 9.58587389e-07 2.21531290e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:51 -5997.020992* 0.0018 FIRE: 1 18:35:51 -5997.020993* 0.0015 FIRE: 2 18:35:51 -5997.020994* 0.0011 FIRE: 3 18:35:51 -5997.020995* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574940 Iterations: 112 Function evaluations: 289 Current VFE: 3.5749398945899884 Energy of Supercell: -6009.3559284924695 Unrelaxed Cell Volume: 10873.097647326842 Current Relaxed Cell Volume: 10871.894109664254 Current Relaxation Volume: 1.2035376625881327 Current Cell: [[ 2.21531282e+01 0.00000000e+00 0.00000000e+00] [-4.59102859e-07 2.21531294e+01 0.00000000e+00] [ 1.57893288e-07 9.87586825e-07 2.21531286e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:02 -5997.020995* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574940 Iterations: 96 Function evaluations: 254 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:07 -5997.020995* 0.0007 FIRE: 1 18:36:07 -5997.020995* 0.0006 FIRE: 2 18:36:07 -5997.020995* 0.0004 FIRE: 3 18:36:07 -5997.020995* 0.0003 FIRE: 4 18:36:07 -5997.020995* 0.0001 FIRE: 5 18:36:07 -5997.020995* 0.0002 FIRE: 6 18:36:07 -5997.020995* 0.0003 FIRE: 7 18:36:07 -5997.020995* 0.0003 FIRE: 8 18:36:07 -5997.020995* 0.0003 FIRE: 9 18:36:07 -5997.020995* 0.0002 FIRE: 10 18:36:07 -5997.020995* 0.0002 FIRE: 11 18:36:07 -5997.020995* 0.0002 FIRE: 12 18:36:07 -5997.020995* 0.0001 FIRE: 13 18:36:07 -5997.020995* 0.0001 FIRE: 14 18:36:07 -5997.020995* 0.0001 FIRE: 15 18:36:07 -5997.020995* 0.0000 FIRE: 16 18:36:07 -5997.020995* 0.0000 FIRE: 17 18:36:07 -5997.020995* 0.0000 FIRE: 18 18:36:07 -5997.020995* 0.0000 FIRE: 19 18:36:07 -5997.020995* 0.0000 FIRE: 20 18:36:07 -5997.020995* 0.0000 Optimization terminated successfully. Current function value: 3.574939 Iterations: 155 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.574938944056157 Vacancy Formation Energy (unrelaxed): 3.850866570825019 Unrelaxed Cell Volume: 10873.097647326842 Relaxed Cell Volume: 10871.894109664254 Relaxation Volume: 1.2035376625881327 Relaxed Cell Vector: [22.153128270604686, -4.749052332660898e-07, 22.153127548501704, 1.5523327404336627e-07, 9.927832453351721e-07, 22.153128210853083] Unrelaxed Cell Vector: [22.153946168720722, 0.0, 22.153946168720722, 0.0, 0.0, 22.153946168720722] Relaxed Cell: [[ 2.21531283e+01 0.00000000e+00 0.00000000e+00] [-4.74905233e-07 2.21531275e+01 0.00000000e+00] [ 1.55233274e-07 9.92783245e-07 2.21531282e+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: [3.850866570823655, 3.8508665708263834, 3.850866570825019] Formation Energy By Size: [3.5757912269818917, 3.575065069777338, 3.574938944056157] Relaxation Volume By Size: [1.2165500667315428, 1.2068551855609257, 1.2035376625881327] [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: [3.85086657 3.85086657] Fitting Results: (array([ 3.85086657e+00, -8.09463751e-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: [3.57579123 3.57506507] Fitting Results: (array([3.5740676 , 0.21545324]), 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: [1.21655007 1.20685519] Fitting Results: (array([1.19353804, 2.8765032 ]), 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: [3.85086657 3.85086657] Fitting Results: (array([3.85086657e+00, 7.95772986e-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: [3.57506507 3.57493894] Fitting Results: (array([3.57472443, 0.07357797]), 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: [1.20685519 1.20353766] Fitting Results: (array([1.19789526, 1.93534364]), 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: [3.85086657 3.85086657 3.85086657] Fitting Results: (array([ 3.85086657e+00, -3.43488373e-10]), array([2.14237064e-24]), 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: [3.57579123 3.57506507 3.57493894] Fitting Results: (array([3.57436206, 0.17427196]), array([1.67336281e-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: [1.21655007 1.20685519 1.20353766] Fitting Results: (array([1.19549137, 2.60331847]), array([7.3638217e-07]), 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: [3.85086657 3.85086657 3.85086657] Fitting Results: (array([ 3.85086657e+00, 9.40557993e-09, -4.15604135e-08]), 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: [3.57579123 3.57506507 3.57493894] Fitting Results: (array([ 3.57541304, -0.68733831, 3.67305653]), 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: [1.21655007 1.20685519 1.20353766] Fitting Results: (array([ 1.20246331, -3.11235543, 24.36599711]), 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: [3.85086657 3.85086657 3.85086657] Fitting Results: (array([ 3.85086657e+00, 4.72337893e-09, -9.74282650e-08]), 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: [3.57579123 3.57506507 3.57493894] Fitting Results: (array([ 3.57522409, -0.27353134, 8.61058624]), 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: [1.21655007 1.20685519 1.20353766] Fitting Results: (array([ 1.20120986, -0.36727936, 57.12014447]), 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: [3.85086657 3.85086657 3.85086657] Fitting Results: (array([ 3.85086657e+00, 3.17801571e-09, -3.15723255e-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: [3.57579123 3.57506507 3.57493894] Fitting Results: (array([ 3.57510105, -0.1369541 , 27.90322005]), 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: [1.21655007 1.20685519 1.20353766] Fitting Results: (array([ 1.20039367, 0.53873464, 185.10191018]), 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: [[3.850866570830132, 3.8508665708226997], [3.8508665708268], [3.850866570814907], [3.8508665708170455], [3.850866570818439]] Formation Energy Fits By Size: [[3.574067601089765, 3.5747244310185584], [3.574362056351924], [3.5754130430406805], [3.575224090083944], [3.5751010536841523]] Relaxation Volume Fits By Size: [[1.1935380410957928, 1.197895261311571], [1.1954913723382923], [1.2024633147635972], [1.2012098553720079], [1.2003936673986013]] [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" 3.8508665708226997 "source-unit" "eV" "source-std-uncert-value" 9.505338312329728e-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" 8.759994064856004 "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" 3.5747244310185584 "source-unit" "eV" "source-std-uncert-value" 0.000688612678162167 } "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" 8.759994064856004 "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" 1.197895261311571 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004691290107795864 } "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" ] } } ]