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: Fe bcc MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002 [2.851000025868416] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.25500013 0. 0. ] [ 0. 14.25500013 0. ] [ 0. 0. 14.25500013]] Unrelaxed Cell Vector: [14.25500012934208, 0.0, 14.25500012934208, 0.0, 0.0, 14.25500012934208] Unrelaxed Cell Energy: -1072.499986461076 Energy of Unrelaxed Cell With Vacancy: -1072.499986461076 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:11 -1066.439873* 0.6012 FIRE: 1 15:58:11 -1066.476829* 0.5576 FIRE: 2 15:58:11 -1066.540837* 0.4733 FIRE: 3 15:58:11 -1066.615098* 0.3556 FIRE: 4 15:58:11 -1066.681441* 0.2176 FIRE: 5 15:58:11 -1066.726759* 0.1199 FIRE: 6 15:58:11 -1066.747196* 0.0955 FIRE: 7 15:58:11 -1066.748041* 0.1378 FIRE: 8 15:58:11 -1066.748984* 0.1346 FIRE: 9 15:58:11 -1066.750786* 0.1283 FIRE: 10 15:58:11 -1066.753290* 0.1190 FIRE: 11 15:58:11 -1066.756278* 0.1068 FIRE: 12 15:58:11 -1066.759494* 0.0921 FIRE: 13 15:58:11 -1066.762668* 0.0752 FIRE: 14 15:58:11 -1066.765544* 0.0565 FIRE: 15 15:58:11 -1066.768117* 0.0344 FIRE: 16 15:58:11 -1066.769997* 0.0174 FIRE: 17 15:58:11 -1066.770831* 0.0168 FIRE: 18 15:58:11 -1066.770553* 0.0403 FIRE: 19 15:58:11 -1066.770590* 0.0397 FIRE: 20 15:58:11 -1066.770661* 0.0387 FIRE: 21 15:58:11 -1066.770763* 0.0372 FIRE: 22 15:58:11 -1066.770890* 0.0353 FIRE: 23 15:58:11 -1066.771035* 0.0329 FIRE: 24 15:58:11 -1066.771189* 0.0301 FIRE: 25 15:58:11 -1066.771344* 0.0269 FIRE: 26 15:58:11 -1066.771508* 0.0231 FIRE: 27 15:58:11 -1066.771667* 0.0185 FIRE: 28 15:58:11 -1066.771806* 0.0131 FIRE: 29 15:58:11 -1066.771905* 0.0071 FIRE: 30 15:58:11 -1066.771952* 0.0075 FIRE: 31 15:58:11 -1066.771952* 0.0095 FIRE: 32 15:58:11 -1066.771955* 0.0094 FIRE: 33 15:58:11 -1066.771960* 0.0091 FIRE: 34 15:58:11 -1066.771968* 0.0087 FIRE: 35 15:58:11 -1066.771978* 0.0082 FIRE: 36 15:58:11 -1066.771989* 0.0076 FIRE: 37 15:58:11 -1066.772001* 0.0069 FIRE: 38 15:58:11 -1066.772014* 0.0061 FIRE: 39 15:58:11 -1066.772028* 0.0051 FIRE: 40 15:58:11 -1066.772043* 0.0044 FIRE: 41 15:58:11 -1066.772057* 0.0035 FIRE: 42 15:58:11 -1066.772069* 0.0024 FIRE: 43 15:58:11 -1066.772078* 0.0017 FIRE: 44 15:58:11 -1066.772084* 0.0026 FIRE: 45 15:58:11 -1066.772088* 0.0034 FIRE: 46 15:58:11 -1066.772090* 0.0039 FIRE: 47 15:58:11 -1066.772094* 0.0040 FIRE: 48 15:58:11 -1066.772099* 0.0036 FIRE: 49 15:58:11 -1066.772104* 0.0026 FIRE: 50 15:58:11 -1066.772105* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.433743 Iterations: 616 Function evaluations: 1043 Current VFE: 1.4337432119939422 Energy of Supercell: -1072.499986461076 Unrelaxed Cell Volume: 2896.6877102238814 Current Relaxed Cell Volume: 2891.9687827236717 Current Relaxation Volume: 4.718927500209702 Current Cell: [[ 1.42472548e+01 0.00000000e+00 0.00000000e+00] [ 5.14317655e-07 1.42472550e+01 0.00000000e+00] [-3.17092552e-07 5.01004691e-07 1.42472554e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:16 -1066.776243* 0.0041 FIRE: 1 15:58:16 -1066.776246* 0.0037 FIRE: 2 15:58:16 -1066.776250* 0.0030 FIRE: 3 15:58:16 -1066.776254* 0.0019 FIRE: 4 15:58:16 -1066.776257* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.433730 Iterations: 143 Function evaluations: 325 Current VFE: 1.4337296236526527 Energy of Supercell: -1072.499986461076 Unrelaxed Cell Volume: 2896.6877102238814 Current Relaxed Cell Volume: 2891.9632697623615 Current Relaxation Volume: 4.724440461519862 Current Cell: [[ 1.42472459e+01 0.00000000e+00 0.00000000e+00] [ 5.26230833e-07 1.42472460e+01 0.00000000e+00] [-3.23362641e-07 5.02352244e-07 1.42472462e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:18 -1066.776257* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.433730 Iterations: 113 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:19 -1066.776257* 0.0007 FIRE: 1 15:58:19 -1066.776257* 0.0006 FIRE: 2 15:58:19 -1066.776257* 0.0005 FIRE: 3 15:58:19 -1066.776258* 0.0003 FIRE: 4 15:58:19 -1066.776258* 0.0002 FIRE: 5 15:58:19 -1066.776258* 0.0001 FIRE: 6 15:58:19 -1066.776258* 0.0002 FIRE: 7 15:58:19 -1066.776258* 0.0002 FIRE: 8 15:58:19 -1066.776258* 0.0002 FIRE: 9 15:58:19 -1066.776258* 0.0002 FIRE: 10 15:58:19 -1066.776258* 0.0002 FIRE: 11 15:58:19 -1066.776258* 0.0002 FIRE: 12 15:58:19 -1066.776258* 0.0002 FIRE: 13 15:58:19 -1066.776258* 0.0001 FIRE: 14 15:58:19 -1066.776258* 0.0001 FIRE: 15 15:58:19 -1066.776258* 0.0001 FIRE: 16 15:58:19 -1066.776258* 0.0000 FIRE: 17 15:58:19 -1066.776258* 0.0001 FIRE: 18 15:58:19 -1066.776258* 0.0001 FIRE: 19 15:58:19 -1066.776258* 0.0001 FIRE: 20 15:58:19 -1066.776258* 0.0001 Optimization terminated successfully. Current function value: 1.433729 Iterations: 172 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4337285082278868 Vacancy Formation Energy (unrelaxed): 1.7701137494632349 Unrelaxed Cell Volume: 2896.6877102238814 Relaxed Cell Volume: 2891.9632697623615 Relaxation Volume: 4.724440461519862 Relaxed Cell Vector: [14.247244869099294, 5.370970470667918e-07, 14.24724480397835, -3.2156207790132066e-07, 5.157597595455189e-07, 14.247244854381238] Unrelaxed Cell Vector: [14.25500012934208, 0.0, 14.25500012934208, 0.0, 0.0, 14.25500012934208] Relaxed Cell: [[ 1.42472449e+01 0.00000000e+00 0.00000000e+00] [ 5.37097047e-07 1.42472448e+01 0.00000000e+00] [-3.21562078e-07 5.15759760e-07 1.42472449e+01]] Unrelaxed Cell: [[14.25500013 0. 0. ] [ 0. 14.25500013 0. ] [ 0. 0. 14.25500013]] Supercell Size: 6 Unrelaxed Cell: [[17.10600016 0. 0. ] [ 0. 17.10600016 0. ] [ 0. 0. 17.10600016]] Unrelaxed Cell Vector: [17.106000155210495, 0.0, 17.106000155210495, 0.0, 0.0, 17.106000155210495] Unrelaxed Cell Energy: -1853.2799766046792 Energy of Unrelaxed Cell With Vacancy: -1853.2799766046792 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:21 -1847.219863* 0.6012 FIRE: 1 15:58:21 -1847.256819* 0.5576 FIRE: 2 15:58:21 -1847.320827* 0.4733 FIRE: 3 15:58:21 -1847.395086* 0.3556 FIRE: 4 15:58:21 -1847.461428* 0.2176 FIRE: 5 15:58:21 -1847.506753* 0.1200 FIRE: 6 15:58:21 -1847.527224* 0.0957 FIRE: 7 15:58:21 -1847.528154* 0.1378 FIRE: 8 15:58:21 -1847.529103* 0.1346 FIRE: 9 15:58:21 -1847.530919* 0.1283 FIRE: 10 15:58:21 -1847.533443* 0.1189 FIRE: 11 15:58:21 -1847.536459* 0.1068 FIRE: 12 15:58:21 -1847.539714* 0.0921 FIRE: 13 15:58:21 -1847.542941* 0.0752 FIRE: 14 15:58:21 -1847.545888* 0.0565 FIRE: 15 15:58:21 -1847.548571* 0.0345 FIRE: 16 15:58:21 -1847.550628* 0.0174 FIRE: 17 15:58:21 -1847.551749* 0.0164 FIRE: 18 15:58:21 -1847.551889* 0.0401 FIRE: 19 15:58:21 -1847.551934* 0.0396 FIRE: 20 15:58:21 -1847.552022* 0.0386 FIRE: 21 15:58:21 -1847.552147* 0.0371 FIRE: 22 15:58:21 -1847.552304* 0.0352 FIRE: 23 15:58:21 -1847.552485* 0.0328 FIRE: 24 15:58:21 -1847.552679* 0.0300 FIRE: 25 15:58:21 -1847.552878* 0.0269 FIRE: 26 15:58:21 -1847.553093* 0.0231 FIRE: 27 15:58:21 -1847.553311* 0.0186 FIRE: 28 15:58:21 -1847.553514* 0.0135 FIRE: 29 15:58:21 -1847.553686* 0.0079 FIRE: 30 15:58:21 -1847.553813* 0.0096 FIRE: 31 15:58:21 -1847.553899* 0.0106 FIRE: 32 15:58:21 -1847.553961* 0.0124 FIRE: 33 15:58:21 -1847.554025* 0.0130 FIRE: 34 15:58:21 -1847.554107* 0.0130 FIRE: 35 15:58:21 -1847.554201* 0.0121 FIRE: 36 15:58:21 -1847.554270* 0.0090 FIRE: 37 15:58:21 -1847.554267* 0.0060 FIRE: 38 15:58:21 -1847.554272* 0.0058 FIRE: 39 15:58:21 -1847.554281* 0.0053 FIRE: 40 15:58:21 -1847.554294* 0.0047 FIRE: 41 15:58:21 -1847.554308* 0.0039 FIRE: 42 15:58:21 -1847.554323* 0.0033 FIRE: 43 15:58:21 -1847.554337* 0.0030 FIRE: 44 15:58:21 -1847.554348* 0.0026 FIRE: 45 15:58:21 -1847.554358* 0.0021 FIRE: 46 15:58:21 -1847.554366* 0.0019 FIRE: 47 15:58:21 -1847.554373* 0.0021 FIRE: 48 15:58:21 -1847.554378* 0.0020 FIRE: 49 15:58:21 -1847.554383* 0.0015 FIRE: 50 15:58:21 -1847.554385* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.433195 Iterations: 272 Function evaluations: 529 Current VFE: 1.4331948449735137 Energy of Supercell: -1853.2799766046792 Unrelaxed Cell Volume: 5005.476363266871 Current Relaxed Cell Volume: 5000.76140841003 Current Relaxation Volume: 4.714954856841359 Current Cell: [[1.71006279e+01 0.00000000e+00 0.00000000e+00] [3.83130177e-05 1.71006272e+01 0.00000000e+00] [1.30774513e-05 4.40866841e-05 1.71006271e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:25 -1847.556782* 0.0033 FIRE: 1 15:58:25 -1847.556784* 0.0031 FIRE: 2 15:58:25 -1847.556787* 0.0025 FIRE: 3 15:58:25 -1847.556791* 0.0018 FIRE: 4 15:58:25 -1847.556793* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.433183 Iterations: 239 Function evaluations: 467 Current VFE: 1.4331833717847076 Energy of Supercell: -1853.2799766046792 Unrelaxed Cell Volume: 5005.476363266871 Current Relaxed Cell Volume: 5000.757013645636 Current Relaxation Volume: 4.719349621234869 Current Cell: [[1.71006227e+01 0.00000000e+00 0.00000000e+00] [2.96052798e-06 1.71006231e+01 0.00000000e+00] [2.13594402e-05 2.35501344e-06 1.71006214e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:29 -1847.556793* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.433183 Iterations: 169 Function evaluations: 367 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:31 -1847.556793* 0.0009 FIRE: 1 15:58:31 -1847.556793* 0.0008 FIRE: 2 15:58:31 -1847.556794* 0.0007 FIRE: 3 15:58:31 -1847.556794* 0.0005 FIRE: 4 15:58:31 -1847.556794* 0.0003 FIRE: 5 15:58:31 -1847.556794* 0.0001 FIRE: 6 15:58:31 -1847.556794* 0.0001 FIRE: 7 15:58:31 -1847.556795* 0.0001 FIRE: 8 15:58:31 -1847.556795* 0.0001 FIRE: 9 15:58:31 -1847.556795* 0.0001 FIRE: 10 15:58:31 -1847.556795* 0.0001 FIRE: 11 15:58:31 -1847.556795* 0.0001 FIRE: 12 15:58:32 -1847.556795* 0.0001 FIRE: 13 15:58:32 -1847.556795* 0.0001 FIRE: 14 15:58:32 -1847.556795* 0.0001 FIRE: 15 15:58:32 -1847.556795* 0.0001 FIRE: 16 15:58:32 -1847.556795* 0.0000 FIRE: 17 15:58:32 -1847.556795* 0.0000 FIRE: 18 15:58:32 -1847.556795* 0.0001 FIRE: 19 15:58:32 -1847.556795* 0.0001 FIRE: 20 15:58:32 -1847.556795* 0.0001 Optimization terminated successfully. Current function value: 1.433182 Iterations: 223 Function evaluations: 503 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4331820804216022 Vacancy Formation Energy (unrelaxed): 1.7701137494641443 Unrelaxed Cell Volume: 5005.476363266871 Relaxed Cell Volume: 5000.757013645636 Relaxation Volume: 4.719349621234869 Relaxed Cell Vector: [17.100620613196668, 4.2971385746451565e-06, 17.10062118073708, 4.0195366803695097e-08, 3.049440581339127e-06, 17.100620638804514] Unrelaxed Cell Vector: [17.106000155210495, 0.0, 17.106000155210495, 0.0, 0.0, 17.106000155210495] Relaxed Cell: [[1.71006206e+01 0.00000000e+00 0.00000000e+00] [4.29713857e-06 1.71006212e+01 0.00000000e+00] [4.01953668e-08 3.04944058e-06 1.71006206e+01]] Unrelaxed Cell: [[17.10600016 0. 0. ] [ 0. 17.10600016 0. ] [ 0. 0. 17.10600016]] Supercell Size: 7 Unrelaxed Cell: [[19.95700018 0. 0. ] [ 0. 19.95700018 0. ] [ 0. 0. 19.95700018]] Unrelaxed Cell Vector: [19.95700018107891, 0.0, 19.95700018107891, 0.0, 0.0, 19.95700018107891] Unrelaxed Cell Energy: -2942.939962849096 Energy of Unrelaxed Cell With Vacancy: -2942.939962849096 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:35 -2936.879849* 0.6012 FIRE: 1 15:58:35 -2936.916805* 0.5576 FIRE: 2 15:58:35 -2936.980814* 0.4733 FIRE: 3 15:58:35 -2937.055074* 0.3556 FIRE: 4 15:58:35 -2937.121416* 0.2176 FIRE: 5 15:58:35 -2937.166739* 0.1200 FIRE: 6 15:58:35 -2937.187209* 0.0957 FIRE: 7 15:58:35 -2937.188142* 0.1378 FIRE: 8 15:58:35 -2937.189091* 0.1346 FIRE: 9 15:58:35 -2937.190908* 0.1283 FIRE: 10 15:58:35 -2937.193434* 0.1189 FIRE: 11 15:58:35 -2937.196453* 0.1068 FIRE: 12 15:58:35 -2937.199711* 0.0921 FIRE: 13 15:58:35 -2937.202943* 0.0752 FIRE: 14 15:58:35 -2937.205897* 0.0565 FIRE: 15 15:58:35 -2937.208592* 0.0345 FIRE: 16 15:58:35 -2937.210668* 0.0174 FIRE: 17 15:58:35 -2937.211823* 0.0164 FIRE: 18 15:58:35 -2937.212021* 0.0401 FIRE: 19 15:58:35 -2937.212068* 0.0396 FIRE: 20 15:58:35 -2937.212161* 0.0386 FIRE: 21 15:58:35 -2937.212293* 0.0371 FIRE: 22 15:58:35 -2937.212460* 0.0351 FIRE: 23 15:58:35 -2937.212652* 0.0328 FIRE: 24 15:58:35 -2937.212860* 0.0300 FIRE: 25 15:58:35 -2937.213075* 0.0269 FIRE: 26 15:58:35 -2937.213311* 0.0232 FIRE: 27 15:58:35 -2937.213556* 0.0187 FIRE: 28 15:58:35 -2937.213794* 0.0136 FIRE: 29 15:58:35 -2937.214009* 0.0081 FIRE: 30 15:58:35 -2937.214190* 0.0097 FIRE: 31 15:58:36 -2937.214338* 0.0108 FIRE: 32 15:58:36 -2937.214471* 0.0124 FIRE: 33 15:58:36 -2937.214611* 0.0131 FIRE: 34 15:58:36 -2937.214771* 0.0125 FIRE: 35 15:58:36 -2937.214941* 0.0114 FIRE: 36 15:58:36 -2937.215077* 0.0079 FIRE: 37 15:58:36 -2937.215120* 0.0053 FIRE: 38 15:58:36 -2937.215125* 0.0051 FIRE: 39 15:58:36 -2937.215134* 0.0046 FIRE: 40 15:58:36 -2937.215145* 0.0040 FIRE: 41 15:58:36 -2937.215158* 0.0032 FIRE: 42 15:58:36 -2937.215170* 0.0023 FIRE: 43 15:58:36 -2937.215180* 0.0022 FIRE: 44 15:58:36 -2937.215188* 0.0019 FIRE: 45 15:58:36 -2937.215194* 0.0016 FIRE: 46 15:58:36 -2937.215198* 0.0020 FIRE: 47 15:58:36 -2937.215200* 0.0019 FIRE: 48 15:58:36 -2937.215203* 0.0018 FIRE: 49 15:58:36 -2937.215205* 0.0014 FIRE: 50 15:58:36 -2937.215208* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.433246 Iterations: 345 Function evaluations: 634 Current VFE: 1.4332457707851063 Energy of Supercell: -2942.939962849096 Unrelaxed Cell Volume: 7948.511076854337 Current Relaxed Cell Volume: 7943.798255468135 Current Relaxation Volume: 4.7128213862024495 Current Cell: [[1.99530548e+01 0.00000000e+00 0.00000000e+00] [2.85376520e-05 1.99530566e+01 0.00000000e+00] [3.30098324e-05 6.45373772e-05 1.99530539e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:42 -2937.216717* 0.0026 FIRE: 1 15:58:42 -2937.216719* 0.0024 FIRE: 2 15:58:42 -2937.216722* 0.0020 FIRE: 3 15:58:42 -2937.216725* 0.0014 FIRE: 4 15:58:42 -2937.216727* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.433236 Iterations: 296 Function evaluations: 553 Current VFE: 1.4332356821109897 Energy of Supercell: -2942.939962849096 Unrelaxed Cell Volume: 7948.511076854337 Current Relaxed Cell Volume: 7943.794776732372 Current Relaxation Volume: 4.716300121965105 Current Cell: [[ 1.99530522e+01 0.00000000e+00 0.00000000e+00] [-1.99168995e-07 1.99530524e+01 0.00000000e+00] [ 4.36168369e-07 -3.03001150e-08 1.99530520e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:47 -2937.216727* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.433236 Iterations: 140 Function evaluations: 310 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:49 -2937.216727* 0.0008 FIRE: 1 15:58:49 -2937.216727* 0.0007 FIRE: 2 15:58:49 -2937.216728* 0.0006 FIRE: 3 15:58:49 -2937.216728* 0.0004 FIRE: 4 15:58:49 -2937.216728* 0.0003 FIRE: 5 15:58:49 -2937.216728* 0.0001 FIRE: 6 15:58:49 -2937.216728* 0.0001 FIRE: 7 15:58:49 -2937.216728* 0.0001 FIRE: 8 15:58:49 -2937.216728* 0.0001 FIRE: 9 15:58:49 -2937.216728* 0.0001 FIRE: 10 15:58:49 -2937.216728* 0.0001 FIRE: 11 15:58:50 -2937.216728* 0.0001 FIRE: 12 15:58:50 -2937.216728* 0.0001 FIRE: 13 15:58:50 -2937.216728* 0.0001 FIRE: 14 15:58:50 -2937.216728* 0.0000 FIRE: 15 15:58:50 -2937.216728* 0.0000 FIRE: 16 15:58:50 -2937.216728* 0.0000 FIRE: 17 15:58:50 -2937.216728* 0.0000 FIRE: 18 15:58:50 -2937.216728* 0.0001 FIRE: 19 15:58:50 -2937.216728* 0.0001 FIRE: 20 15:58:50 -2937.216728* 0.0001 Optimization terminated successfully. Current function value: 1.433235 Iterations: 187 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4332345014222483 Vacancy Formation Energy (unrelaxed): 1.7701137494641443 Unrelaxed Cell Volume: 7948.511076854337 Relaxed Cell Volume: 7943.794776732372 Relaxation Volume: 4.716300121965105 Relaxed Cell Vector: [19.953051206507787, -1.9774493068140006e-07, 19.95305088145748, 4.4681155200161167e-07, -3.047933020947466e-08, 19.95305118871417] Unrelaxed Cell Vector: [19.95700018107891, 0.0, 19.95700018107891, 0.0, 0.0, 19.95700018107891] Relaxed Cell: [[ 1.99530512e+01 0.00000000e+00 0.00000000e+00] [-1.97744931e-07 1.99530509e+01 0.00000000e+00] [ 4.46811552e-07 -3.04793302e-08 1.99530512e+01]] Unrelaxed Cell: [[19.95700018 0. 0. ] [ 0. 19.95700018 0. ] [ 0. 0. 19.95700018]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7701137494632349, 1.7701137494641443, 1.7701137494641443] Formation Energy By Size: [1.4337285082278868, 1.4331820804216022, 1.4332345014222483] Relaxation Volume By Size: [4.724440461519862, 4.719349621234869, 4.716300121965105] [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: [1.77011375 1.77011375] Fitting Results: (array([ 1.77011375e+00, -2.69914421e-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: [1.43372851 1.43318208] Fitting Results: (array([1.43243149, 0.16212693]), 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: [4.72444046 4.71934962] Fitting Results: (array([4.71235671, 1.5104691 ]), 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: [1.77011375 1.77011375] Fitting Results: (array([1.77011375e+00, 2.30251297e-18]), 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: [1.43318208 1.4332345 ] Fitting Results: (array([ 1.43332366, -0.03058084]), 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: [4.71934962 4.71630012] Fitting Results: (array([4.71111357, 1.77898663]), 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: [1.77011375 1.77011375 1.77011375] Fitting Results: (array([ 1.77011375e+00, -1.91617337e-10]), array([6.0597216e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.43372851 1.43318208 1.4332345 ] Fitting Results: (array([1.43283145, 0.1061908 ]), array([3.08727429e-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: [4.72444046 4.71934962 4.71630012] Fitting Results: (array([4.71179941, 1.58841007]), array([5.99407318e-08]), 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: [1.77011375 1.77011375 1.77011375] Fitting Results: (array([ 1.77011375e+00, 1.44799865e-09, -6.98970573e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.43372851 1.43318208 1.4332345 ] Fitting Results: (array([ 1.43425899, -1.06412594, 4.98907651]), 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: [4.72444046 4.71934962 4.71630012] Fitting Results: (array([ 4.70981028, 3.21912043, -6.95174089]), 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: [1.77011375 1.77011375 1.77011375] Fitting Results: (array([ 1.77011375e+00, 6.60537594e-10, -1.63856623e-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: [1.43372851 1.43318208 1.4332345 ] Fitting Results: (array([ 1.43400234, -0.502056 , 11.69567449]), 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: [4.72444046 4.71934962 4.71630012] Fitting Results: (array([ 4.7101679 , 2.43593649, -16.29666303]), 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: [1.77011375 1.77011375 1.77011375] Fitting Results: (array([ 1.77011375e+00, 4.00635610e-10, -5.30989098e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.43372851 1.43318208 1.4332345 ] Fitting Results: (array([ 1.43383522, -0.31654448, 37.90066901]), 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: [4.72444046 4.71934962 4.71630012] Fitting Results: (array([ 4.71040076, 2.17744617, -52.81050116]), 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: [[1.7701137494653942, 1.7701137494641443], [1.770113749464834], [1.7701137494628334], [1.7701137494631929], [1.7701137494634278]] Formation Energy Fits By Size: [[1.432431492775607, 1.4333236583997249], [1.432831448458536], [1.4342589933282361], [1.4340023403878237], [1.4338352212575918]] Relaxation Volume Fits By Size: [[4.712356708755484, 4.71111357202598], [4.711799413578241], [4.70981028351924], [4.710167901755514], [4.710400764268237]] [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" 1.7701137494641443 "source-unit" "eV" "source-std-uncert-value" 1.1806887414430096e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.851000025868416 "source-unit" "angstrom" } "host-b" { "source-value" 2.851000025868416 "source-unit" "angstrom" } "host-c" { "source-value" 2.851000025868416 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.28999994584436 "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" 2.851000025868416 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.851000025868416 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.851000025868416 "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" [ "Fe" ] } } { "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" 1.4333236583997249 "source-unit" "eV" "source-std-uncert-value" 0.0009353356737124385 } "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" 2.851000025868416 "source-unit" "angstrom" } "host-b" { "source-value" 2.851000025868416 "source-unit" "angstrom" } "host-c" { "source-value" 2.851000025868416 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.28999994584436 "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" 2.851000025868416 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.851000025868416 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.851000025868416 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.71111357202598 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0018532393443732279 } "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" 2.851000025868416 "source-unit" "angstrom" } "host-b" { "source-value" 2.851000025868416 "source-unit" "angstrom" } "host-c" { "source-value" 2.851000025868416 "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" [ "Fe" ] } } ]