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_Olsson_2009_W__MO_670013535154_000 [3.159998923540115] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.79999462 0. 0. ] [ 0. 15.79999462 0. ] [ 0. 0. 15.79999462]] Unrelaxed Cell Vector: [15.799994617700575, 0.0, 15.799994617700575, 0.0, 0.0, 15.799994617700575] Unrelaxed Cell Energy: -2225.0011975514803 Energy of Unrelaxed Cell With Vacancy: -2225.0011975514803 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:01 -2212.108460* 0.5725 FIRE: 1 18:33:01 -2212.150502* 0.5026 FIRE: 2 18:33:01 -2212.214042* 0.3690 FIRE: 3 18:33:01 -2212.269685* 0.1878 FIRE: 4 18:33:01 -2212.295225* 0.0974 FIRE: 5 18:33:01 -2212.287912* 0.1642 FIRE: 6 18:33:01 -2212.288983* 0.1570 FIRE: 7 18:33:01 -2212.290942* 0.1429 FIRE: 8 18:33:01 -2212.293458* 0.1228 FIRE: 9 18:33:01 -2212.296119* 0.1034 FIRE: 10 18:33:01 -2212.298521* 0.0804 FIRE: 11 18:33:01 -2212.300342* 0.0544 FIRE: 12 18:33:02 -2212.301412* 0.0265 FIRE: 13 18:33:02 -2212.301750* 0.0257 FIRE: 14 18:33:02 -2212.301770* 0.0251 FIRE: 15 18:33:02 -2212.301808* 0.0241 FIRE: 16 18:33:02 -2212.301861* 0.0226 FIRE: 17 18:33:02 -2212.301926* 0.0207 FIRE: 18 18:33:02 -2212.301997* 0.0183 FIRE: 19 18:33:02 -2212.302068* 0.0156 FIRE: 20 18:33:02 -2212.302136* 0.0126 FIRE: 21 18:33:02 -2212.302200* 0.0091 FIRE: 22 18:33:02 -2212.302253* 0.0063 FIRE: 23 18:33:02 -2212.302285* 0.0073 FIRE: 24 18:33:02 -2212.302292* 0.0094 FIRE: 25 18:33:02 -2212.302292* 0.0094 FIRE: 26 18:33:02 -2212.302293* 0.0092 FIRE: 27 18:33:02 -2212.302295* 0.0089 FIRE: 28 18:33:02 -2212.302297* 0.0086 FIRE: 29 18:33:02 -2212.302299* 0.0082 FIRE: 30 18:33:02 -2212.302302* 0.0077 FIRE: 31 18:33:02 -2212.302305* 0.0072 FIRE: 32 18:33:02 -2212.302308* 0.0065 FIRE: 33 18:33:02 -2212.302312* 0.0057 FIRE: 34 18:33:02 -2212.302315* 0.0047 FIRE: 35 18:33:02 -2212.302318* 0.0036 FIRE: 36 18:33:02 -2212.302320* 0.0024 FIRE: 37 18:33:02 -2212.302321* 0.0020 FIRE: 38 18:33:02 -2212.302322* 0.0028 FIRE: 39 18:33:02 -2212.302322* 0.0027 FIRE: 40 18:33:02 -2212.302322* 0.0027 FIRE: 41 18:33:02 -2212.302322* 0.0026 FIRE: 42 18:33:02 -2212.302323* 0.0024 FIRE: 43 18:33:02 -2212.302323* 0.0023 FIRE: 44 18:33:02 -2212.302323* 0.0021 FIRE: 45 18:33:02 -2212.302323* 0.0019 FIRE: 46 18:33:02 -2212.302324* 0.0017 FIRE: 47 18:33:02 -2212.302324* 0.0014 FIRE: 48 18:33:02 -2212.302324* 0.0011 FIRE: 49 18:33:02 -2212.302325* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.798554 Iterations: 374 Function evaluations: 686 Current VFE: 3.7985540855997897 Energy of Supercell: -2225.0011975514803 Unrelaxed Cell Volume: 3944.307969089687 Current Relaxed Cell Volume: 3943.1789231991015 Current Relaxation Volume: 1.1290458905855303 Current Cell: [[ 1.57984869e+01 0.00000000e+00 0.00000000e+00] [-6.04282910e-08 1.57984870e+01 0.00000000e+00] [ 1.90920693e-08 1.86207733e-07 1.57984869e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:04 -2212.302639* 0.0027 FIRE: 1 18:33:04 -2212.302639* 0.0023 FIRE: 2 18:33:04 -2212.302640* 0.0016 FIRE: 3 18:33:04 -2212.302641* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.798552 Iterations: 139 Function evaluations: 318 Current VFE: 3.7985520397410255 Energy of Supercell: -2225.0011975514803 Unrelaxed Cell Volume: 3944.307969089687 Current Relaxed Cell Volume: 3943.1756137826264 Current Relaxation Volume: 1.1323553070606067 Current Cell: [[ 1.57984822e+01 0.00000000e+00 0.00000000e+00] [-6.22546735e-08 1.57984830e+01 0.00000000e+00] [ 1.92336066e-08 1.83565534e-07 1.57984822e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:05 -2212.302641* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.798552 Iterations: 102 Function evaluations: 258 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:07 -2212.302641* 0.0007 FIRE: 1 18:33:07 -2212.302641* 0.0006 FIRE: 2 18:33:07 -2212.302641* 0.0005 FIRE: 3 18:33:07 -2212.302641* 0.0004 FIRE: 4 18:33:07 -2212.302641* 0.0002 FIRE: 5 18:33:07 -2212.302641* 0.0001 FIRE: 6 18:33:07 -2212.302641* 0.0001 FIRE: 7 18:33:07 -2212.302641* 0.0001 FIRE: 8 18:33:07 -2212.302641* 0.0001 FIRE: 9 18:33:07 -2212.302641* 0.0001 FIRE: 10 18:33:07 -2212.302641* 0.0001 FIRE: 11 18:33:07 -2212.302641* 0.0001 FIRE: 12 18:33:07 -2212.302641* 0.0000 FIRE: 13 18:33:07 -2212.302641* 0.0000 FIRE: 14 18:33:07 -2212.302641* 0.0000 FIRE: 15 18:33:07 -2212.302641* 0.0000 FIRE: 16 18:33:07 -2212.302641* 0.0000 FIRE: 17 18:33:07 -2212.302641* 0.0000 FIRE: 18 18:33:07 -2212.302641* 0.0000 FIRE: 19 18:33:07 -2212.302641* 0.0000 FIRE: 20 18:33:07 -2212.302641* 0.0000 Optimization terminated successfully. Current function value: 3.798552 Iterations: 163 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.7985515287682574 Vacancy Formation Energy (unrelaxed): 3.9927331761296045 Unrelaxed Cell Volume: 3944.307969089687 Relaxed Cell Volume: 3943.1756137826264 Relaxation Volume: 1.1323553070606067 Relaxed Cell Vector: [15.798480843200139, -6.354394567962602e-08, 15.798481214520255, 1.893463007994232e-08, 1.8834366598217913e-07, 15.798480899496074] Unrelaxed Cell Vector: [15.799994617700575, 0.0, 15.799994617700575, 0.0, 0.0, 15.799994617700575] Relaxed Cell: [[ 1.57984808e+01 0.00000000e+00 0.00000000e+00] [-6.35439457e-08 1.57984812e+01 0.00000000e+00] [ 1.89346301e-08 1.88343666e-07 1.57984809e+01]] Unrelaxed Cell: [[15.79999462 0. 0. ] [ 0. 15.79999462 0. ] [ 0. 0. 15.79999462]] Supercell Size: 6 Unrelaxed Cell: [[18.95999354 0. 0. ] [ 0. 18.95999354 0. ] [ 0. 0. 18.95999354]] Unrelaxed Cell Vector: [18.95999354124069, 0.0, 18.95999354124069, 0.0, 0.0, 18.95999354124069] Unrelaxed Cell Energy: -3844.802069369035 Energy of Unrelaxed Cell With Vacancy: -3844.802069369035 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:10 -3831.909331* 0.5725 FIRE: 1 18:33:10 -3831.951374* 0.5026 FIRE: 2 18:33:10 -3832.014914* 0.3690 FIRE: 3 18:33:10 -3832.070571* 0.1878 FIRE: 4 18:33:10 -3832.096223* 0.0974 FIRE: 5 18:33:10 -3832.089258* 0.1634 FIRE: 6 18:33:10 -3832.090339* 0.1560 FIRE: 7 18:33:10 -3832.092314* 0.1417 FIRE: 8 18:33:10 -3832.094845* 0.1226 FIRE: 9 18:33:10 -3832.097515* 0.1034 FIRE: 10 18:33:10 -3832.099914* 0.0803 FIRE: 11 18:33:10 -3832.101726* 0.0542 FIRE: 12 18:33:10 -3832.102793* 0.0267 FIRE: 13 18:33:10 -3832.103151* 0.0269 FIRE: 14 18:33:10 -3832.103173* 0.0264 FIRE: 15 18:33:10 -3832.103216* 0.0253 FIRE: 16 18:33:10 -3832.103275* 0.0237 FIRE: 17 18:33:10 -3832.103347* 0.0217 FIRE: 18 18:33:11 -3832.103427* 0.0192 FIRE: 19 18:33:11 -3832.103507* 0.0163 FIRE: 20 18:33:11 -3832.103583* 0.0132 FIRE: 21 18:33:11 -3832.103655* 0.0095 FIRE: 22 18:33:11 -3832.103715* 0.0059 FIRE: 23 18:33:11 -3832.103752* 0.0076 FIRE: 24 18:33:11 -3832.103761* 0.0101 FIRE: 25 18:33:11 -3832.103762* 0.0100 FIRE: 26 18:33:11 -3832.103763* 0.0098 FIRE: 27 18:33:11 -3832.103766* 0.0095 FIRE: 28 18:33:11 -3832.103768* 0.0092 FIRE: 29 18:33:11 -3832.103771* 0.0087 FIRE: 30 18:33:11 -3832.103775* 0.0082 FIRE: 31 18:33:11 -3832.103778* 0.0076 FIRE: 32 18:33:11 -3832.103782* 0.0069 FIRE: 33 18:33:11 -3832.103787* 0.0061 FIRE: 34 18:33:11 -3832.103792* 0.0051 FIRE: 35 18:33:11 -3832.103796* 0.0039 FIRE: 36 18:33:11 -3832.103800* 0.0026 FIRE: 37 18:33:11 -3832.103803* 0.0018 FIRE: 38 18:33:11 -3832.103805* 0.0023 FIRE: 39 18:33:11 -3832.103806* 0.0027 FIRE: 40 18:33:11 -3832.103808* 0.0029 FIRE: 41 18:33:11 -3832.103809* 0.0027 FIRE: 42 18:33:11 -3832.103810* 0.0026 FIRE: 43 18:33:11 -3832.103811* 0.0022 FIRE: 44 18:33:11 -3832.103811* 0.0021 FIRE: 45 18:33:11 -3832.103811* 0.0021 FIRE: 46 18:33:11 -3832.103811* 0.0020 FIRE: 47 18:33:11 -3832.103812* 0.0018 FIRE: 48 18:33:11 -3832.103812* 0.0017 FIRE: 49 18:33:11 -3832.103812* 0.0015 FIRE: 50 18:33:11 -3832.103813* 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: 3.798072 Iterations: 278 Function evaluations: 533 Current VFE: 3.7980717608070336 Energy of Supercell: -3844.802069369035 Unrelaxed Cell Volume: 6815.764170586985 Current Relaxed Cell Volume: 6814.642545372368 Current Relaxation Volume: 1.12162521461687 Current Cell: [[ 1.89589538e+01 0.00000000e+00 0.00000000e+00] [ 1.07956538e-07 1.89589530e+01 0.00000000e+00] [-3.57848510e-07 4.32825341e-07 1.89589535e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:19 -3832.103993* 0.0017 FIRE: 1 18:33:19 -3832.103993* 0.0015 FIRE: 2 18:33:19 -3832.103994* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.798071 Iterations: 134 Function evaluations: 311 Current VFE: 3.7980707755564254 Energy of Supercell: -3844.802069369035 Unrelaxed Cell Volume: 6815.764170586985 Current Relaxed Cell Volume: 6814.641960017308 Current Relaxation Volume: 1.1222105696770086 Current Cell: [[ 1.89589533e+01 0.00000000e+00 0.00000000e+00] [ 1.06153284e-07 1.89589524e+01 0.00000000e+00] [-3.64591327e-07 4.44148108e-07 1.89589530e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:24 -3832.103994* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.798071 Iterations: 100 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:27 -3832.103994* 0.0010 FIRE: 1 18:33:27 -3832.103994* 0.0009 FIRE: 2 18:33:27 -3832.103994* 0.0006 FIRE: 3 18:33:27 -3832.103994* 0.0003 FIRE: 4 18:33:27 -3832.103995* 0.0001 FIRE: 5 18:33:27 -3832.103995* 0.0002 FIRE: 6 18:33:27 -3832.103995* 0.0002 FIRE: 7 18:33:27 -3832.103995* 0.0002 FIRE: 8 18:33:27 -3832.103995* 0.0002 FIRE: 9 18:33:27 -3832.103995* 0.0002 FIRE: 10 18:33:27 -3832.103995* 0.0001 FIRE: 11 18:33:27 -3832.103995* 0.0001 FIRE: 12 18:33:27 -3832.103995* 0.0001 FIRE: 13 18:33:27 -3832.103995* 0.0001 FIRE: 14 18:33:27 -3832.103995* 0.0001 FIRE: 15 18:33:27 -3832.103995* 0.0001 FIRE: 16 18:33:27 -3832.103995* 0.0000 FIRE: 17 18:33:27 -3832.103995* 0.0000 FIRE: 18 18:33:27 -3832.103995* 0.0000 FIRE: 19 18:33:27 -3832.103995* 0.0000 FIRE: 20 18:33:27 -3832.103995* 0.0000 Optimization terminated successfully. Current function value: 3.798070 Iterations: 174 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.7980699531917708 Vacancy Formation Energy (unrelaxed): 3.99273317612915 Unrelaxed Cell Volume: 6815.764170586985 Relaxed Cell Volume: 6814.641960017308 Relaxation Volume: 1.1222105696770086 Relaxed Cell Vector: [18.95895131672217, 1.0317298025664865e-07, 18.958951802105304, -3.7404706114747995e-07, 4.5173956095316087e-07, 18.95895167040797] Unrelaxed Cell Vector: [18.95999354124069, 0.0, 18.95999354124069, 0.0, 0.0, 18.95999354124069] Relaxed Cell: [[ 1.89589513e+01 0.00000000e+00 0.00000000e+00] [ 1.03172980e-07 1.89589518e+01 0.00000000e+00] [-3.74047061e-07 4.51739561e-07 1.89589517e+01]] Unrelaxed Cell: [[18.95999354 0. 0. ] [ 0. 18.95999354 0. ] [ 0. 0. 18.95999354]] Supercell Size: 7 Unrelaxed Cell: [[22.11999246 0. 0. ] [ 0. 22.11999246 0. ] [ 0. 0. 22.11999246]] Unrelaxed Cell Vector: [22.119992464780804, 0.0, 22.119992464780804, 0.0, 0.0, 22.119992464780804] Unrelaxed Cell Energy: -6105.403286082366 Energy of Unrelaxed Cell With Vacancy: -6105.403286082366 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:35 -6092.510548* 0.5725 FIRE: 1 18:33:35 -6092.552591* 0.5026 FIRE: 2 18:33:35 -6092.616131* 0.3690 FIRE: 3 18:33:35 -6092.671788* 0.1878 FIRE: 4 18:33:35 -6092.697444* 0.0974 FIRE: 5 18:33:35 -6092.690510* 0.1634 FIRE: 6 18:33:35 -6092.691596* 0.1560 FIRE: 7 18:33:35 -6092.693579* 0.1417 FIRE: 8 18:33:35 -6092.696120* 0.1226 FIRE: 9 18:33:35 -6092.698800* 0.1034 FIRE: 10 18:33:35 -6092.701210* 0.0803 FIRE: 11 18:33:35 -6092.703028* 0.0542 FIRE: 12 18:33:35 -6092.704096* 0.0269 FIRE: 13 18:33:35 -6092.704456* 0.0271 FIRE: 14 18:33:35 -6092.704479* 0.0266 FIRE: 15 18:33:35 -6092.704522* 0.0255 FIRE: 16 18:33:35 -6092.704583* 0.0239 FIRE: 17 18:33:35 -6092.704657* 0.0219 FIRE: 18 18:33:35 -6092.704738* 0.0194 FIRE: 19 18:33:35 -6092.704821* 0.0166 FIRE: 20 18:33:35 -6092.704900* 0.0134 FIRE: 21 18:33:35 -6092.704975* 0.0097 FIRE: 22 18:33:35 -6092.705039* 0.0058 FIRE: 23 18:33:35 -6092.705081* 0.0074 FIRE: 24 18:33:35 -6092.705097* 0.0099 FIRE: 25 18:33:35 -6092.705097* 0.0098 FIRE: 26 18:33:35 -6092.705099* 0.0097 FIRE: 27 18:33:35 -6092.705101* 0.0094 FIRE: 28 18:33:35 -6092.705104* 0.0091 FIRE: 29 18:33:35 -6092.705108* 0.0086 FIRE: 30 18:33:35 -6092.705112* 0.0081 FIRE: 31 18:33:35 -6092.705116* 0.0076 FIRE: 32 18:33:35 -6092.705121* 0.0069 FIRE: 33 18:33:35 -6092.705126* 0.0060 FIRE: 34 18:33:35 -6092.705132* 0.0051 FIRE: 35 18:33:35 -6092.705138* 0.0039 FIRE: 36 18:33:35 -6092.705143* 0.0027 FIRE: 37 18:33:35 -6092.705149* 0.0018 FIRE: 38 18:33:35 -6092.705153* 0.0024 FIRE: 39 18:33:35 -6092.705158* 0.0027 FIRE: 40 18:33:35 -6092.705162* 0.0027 FIRE: 41 18:33:35 -6092.705167* 0.0023 FIRE: 42 18:33:35 -6092.705171* 0.0023 FIRE: 43 18:33:36 -6092.705174* 0.0018 FIRE: 44 18:33:36 -6092.705174* 0.0017 FIRE: 45 18:33:36 -6092.705174* 0.0016 FIRE: 46 18:33:36 -6092.705174* 0.0016 FIRE: 47 18:33:36 -6092.705174* 0.0015 FIRE: 48 18:33:36 -6092.705175* 0.0014 FIRE: 49 18:33:36 -6092.705175* 0.0013 FIRE: 50 18:33:36 -6092.705176* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.797993 Iterations: 297 Function evaluations: 553 Current VFE: 3.7979925894633197 Energy of Supercell: -6105.403286082366 Unrelaxed Cell Volume: 10823.181067182093 Current Relaxed Cell Volume: 10822.061813314771 Current Relaxation Volume: 1.1192538673221861 Current Cell: [[ 2.21192304e+01 0.00000000e+00 0.00000000e+00] [ 1.07038871e-06 2.21192296e+01 0.00000000e+00] [-1.29908669e-06 7.20214032e-07 2.21192298e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:47 -6092.705289* 0.0016 FIRE: 1 18:33:47 -6092.705289* 0.0014 FIRE: 2 18:33:47 -6092.705290* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.797991 Iterations: 117 Function evaluations: 289 Current VFE: 3.7979914043207827 Energy of Supercell: -6105.403286082366 Unrelaxed Cell Volume: 10823.181067182093 Current Relaxed Cell Volume: 10822.061799926401 Current Relaxation Volume: 1.1192672556917387 Current Cell: [[ 2.21192303e+01 0.00000000e+00 0.00000000e+00] [ 1.11495389e-06 2.21192297e+01 0.00000000e+00] [-1.29965836e-06 7.22944203e-07 2.21192298e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:52 -6092.705290* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.797991 Iterations: 112 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:59 -6092.705290* 0.0010 FIRE: 1 18:33:59 -6092.705290* 0.0009 FIRE: 2 18:33:59 -6092.705290* 0.0007 FIRE: 3 18:33:59 -6092.705291* 0.0004 FIRE: 4 18:33:59 -6092.705291* 0.0001 FIRE: 5 18:33:59 -6092.705291* 0.0002 FIRE: 6 18:33:59 -6092.705291* 0.0002 FIRE: 7 18:33:59 -6092.705291* 0.0002 FIRE: 8 18:33:59 -6092.705291* 0.0002 FIRE: 9 18:33:59 -6092.705291* 0.0001 FIRE: 10 18:33:59 -6092.705291* 0.0001 FIRE: 11 18:33:59 -6092.705291* 0.0001 FIRE: 12 18:33:59 -6092.705291* 0.0001 FIRE: 13 18:33:59 -6092.705291* 0.0001 FIRE: 14 18:33:59 -6092.705291* 0.0001 FIRE: 15 18:33:59 -6092.705291* 0.0001 FIRE: 16 18:33:59 -6092.705291* 0.0001 FIRE: 17 18:33:59 -6092.705291* 0.0001 FIRE: 18 18:33:59 -6092.705291* 0.0001 FIRE: 19 18:33:59 -6092.705291* 0.0001 FIRE: 20 18:33:59 -6092.705291* 0.0001 Optimization terminated successfully. Current function value: 3.797990 Iterations: 168 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.797990044540711 Vacancy Formation Energy (unrelaxed): 3.992733176130969 Unrelaxed Cell Volume: 10823.181067182093 Relaxed Cell Volume: 10822.061799926401 Relaxation Volume: 1.1192672556917387 Relaxed Cell Vector: [22.119228957727668, 1.1204789411640994e-06, 22.11922972123642, -1.3178745572038955e-06, 7.343244782871664e-07, 22.11922948346828] Unrelaxed Cell Vector: [22.119992464780804, 0.0, 22.119992464780804, 0.0, 0.0, 22.119992464780804] Relaxed Cell: [[ 2.21192290e+01 0.00000000e+00 0.00000000e+00] [ 1.12047894e-06 2.21192297e+01 0.00000000e+00] [-1.31787456e-06 7.34324478e-07 2.21192295e+01]] Unrelaxed Cell: [[22.11999246 0. 0. ] [ 0. 22.11999246 0. ] [ 0. 0. 22.11999246]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.9927331761296045, 3.99273317612915, 3.992733176130969] Formation Energy By Size: [3.7985515287682574, 3.7980699531917708, 3.797990044540711] Relaxation Volume By Size: [1.1323553070606067, 1.1222105696770086, 1.1192672556917387] [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: [3.99273318 3.99273318] Fitting Results: (array([3.99273318e+00, 1.34910626e-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: [3.79855153 3.79806995] Fitting Results: (array([3.79740845, 0.14288506]), 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: [1.13235531 1.12221057] Fitting Results: (array([1.10827549, 3.00997703]), 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: [3.99273318 3.99273318] Fitting Results: (array([ 3.99273318e+00, -1.06139702e-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: [3.79806995 3.79799004] Fitting Results: (array([3.79785414, 0.04661632]), 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: [1.12221057 1.11926726] Fitting Results: (array([1.1142613 , 1.71704131]), 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: [3.99273318 3.99273318 3.99273318] Fitting Results: (array([ 3.99273318e+00, -2.12217253e-10]), array([1.18938782e-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: [3.79855153 3.79806995 3.79799004] Fitting Results: (array([3.79760825, 0.11494171]), array([7.70455152e-09]), 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: [1.13235531 1.12221057 1.11926726] Fitting Results: (array([1.11095892, 2.63468434]), array([1.38973056e-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: [3.99273318 3.99273318 3.99273318] Fitting Results: (array([ 3.99273318e+00, -7.47624599e-09, 3.09666552e-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: [3.79855153 3.79806995 3.79799004] Fitting Results: (array([ 3.79832139, -0.46969959, 2.49233398]), 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: [1.13235531 1.12221057 1.11926726] Fitting Results: (array([ 1.12053675, -5.21733053, 33.47324833]), 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: [3.99273318 3.99273318 3.99273318] Fitting Results: (array([ 3.99273318e+00, -3.98753901e-09, 7.25937794e-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: [3.79855153 3.79806995 3.79799004] Fitting Results: (array([ 3.79819318, -0.18891295, 5.84266985]), 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: [1.13235531 1.12221057 1.11926726] Fitting Results: (array([ 1.11881479, -1.44623048, 78.46987634]), 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: [3.99273318 3.99273318 3.99273318] Fitting Results: (array([ 3.99273318e+00, -2.83608917e-09, 2.35245330e-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: [3.79855153 3.79806995 3.79799004] Fitting Results: (array([ 3.79810969, -0.09623916, 18.9335892 ]), 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: [1.13235531 1.12221057 1.11926726] Fitting Results: (array([ 1.11769354e+00, -2.01576660e-01, 2.54287242e+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: [[3.9927331761285254, 3.9927331761340628], [3.992733176131009], [3.9927331761398674], [3.9927331761382754], [3.9927331761372393]] Formation Energy Fits By Size: [[3.7974084482790147, 3.7978541369137133], [3.797608249411726], [3.798321391127506], [3.798193178051917], [3.798109692323516]] Relaxation Volume Fits By Size: [[1.108275490853385, 1.1142613043467124], [1.110958916507648], [1.120536753976814], [1.118814790484507], [1.1176935368543552]] [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" 3.9927331761340628 "source-unit" "eV" "source-std-uncert-value" 1.359780071664884e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "host-b" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "host-c" { "source-value" 3.159998923540115 "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" 8.900004790206054 "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" 3.159998923540115 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.159998923540115 "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" 3.7978541369137133 "source-unit" "eV" "source-std-uncert-value" 0.000467256192370799 } "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" 3.159998923540115 "source-unit" "angstrom" } "host-b" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "host-c" { "source-value" 3.159998923540115 "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" 8.900004790206054 "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" 3.159998923540115 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.159998923540115 "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" 1.1142613043467124 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006326451047507636 } "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" 3.159998923540115 "source-unit" "angstrom" } "host-b" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "host-c" { "source-value" 3.159998923540115 "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" ] } } ]