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: Cu fcc EAM_Dynamo_MendelevKing_2013_Cu__MO_748636486270_005 [3.6390298828482632] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.55611953 0. 0. ] [ 0. 14.55611953 0. ] [ 0. 0. 14.55611953]] Unrelaxed Cell Vector: [14.556119531393053, 0.0, 14.556119531393053, 0.0, 0.0, 14.556119531393053] Unrelaxed Cell Energy: -876.2161057188354 Energy of Unrelaxed Cell With Vacancy: -876.2161057188354 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:45 -871.666597* 0.1102 FIRE: 1 18:57:45 -871.668162* 0.1039 FIRE: 2 18:57:45 -871.670979* 0.0918 FIRE: 3 18:57:45 -871.674504* 0.0747 FIRE: 4 18:57:45 -871.678089* 0.0539 FIRE: 5 18:57:45 -871.681144* 0.0310 FIRE: 6 18:57:45 -871.683289* 0.0212 FIRE: 7 18:57:45 -871.684455* 0.0173 FIRE: 8 18:57:45 -871.684869* 0.0268 FIRE: 9 18:57:45 -871.684924* 0.0262 FIRE: 10 18:57:45 -871.685029* 0.0248 FIRE: 11 18:57:45 -871.685177* 0.0229 FIRE: 12 18:57:45 -871.685357* 0.0203 FIRE: 13 18:57:45 -871.685554* 0.0173 FIRE: 14 18:57:45 -871.685757* 0.0139 FIRE: 15 18:57:45 -871.685951* 0.0101 FIRE: 16 18:57:45 -871.686141* 0.0076 FIRE: 17 18:57:45 -871.686310* 0.0067 FIRE: 18 18:57:45 -871.686438* 0.0054 FIRE: 19 18:57:45 -871.686517* 0.0084 FIRE: 20 18:57:45 -871.686550* 0.0118 FIRE: 21 18:57:45 -871.686554* 0.0116 FIRE: 22 18:57:45 -871.686562* 0.0113 FIRE: 23 18:57:45 -871.686573* 0.0108 FIRE: 24 18:57:45 -871.686588* 0.0102 FIRE: 25 18:57:45 -871.686604* 0.0094 FIRE: 26 18:57:45 -871.686621* 0.0086 FIRE: 27 18:57:45 -871.686639* 0.0076 FIRE: 28 18:57:45 -871.686659* 0.0064 FIRE: 29 18:57:45 -871.686678* 0.0050 FIRE: 30 18:57:45 -871.686696* 0.0034 FIRE: 31 18:57:45 -871.686711* 0.0019 FIRE: 32 18:57:45 -871.686722* 0.0021 FIRE: 33 18:57:45 -871.686730* 0.0023 FIRE: 34 18:57:45 -871.686734* 0.0029 FIRE: 35 18:57:45 -871.686739* 0.0037 FIRE: 36 18:57:45 -871.686744* 0.0038 FIRE: 37 18:57:45 -871.686749* 0.0033 FIRE: 38 18:57:45 -871.686750* 0.0021 FIRE: 39 18:57:45 -871.686751* 0.0021 FIRE: 40 18:57:45 -871.686752* 0.0020 FIRE: 41 18:57:45 -871.686753* 0.0019 FIRE: 42 18:57:45 -871.686755* 0.0018 FIRE: 43 18:57:45 -871.686756* 0.0016 FIRE: 44 18:57:45 -871.686758* 0.0014 FIRE: 45 18:57:45 -871.686759* 0.0011 FIRE: 46 18:57:45 -871.686761* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.104832 Iterations: 398 Function evaluations: 716 Current VFE: 1.1048323312819548 Energy of Supercell: -876.2161057188354 Unrelaxed Cell Volume: 3084.1595701475903 Current Relaxed Cell Volume: 3080.6416955165464 Current Relaxation Volume: 3.5178746310439237 Current Cell: [[1.45505835e+01 0.00000000e+00 0.00000000e+00] [3.68002066e-05 1.45505820e+01 0.00000000e+00] [2.39523355e-05 3.14257181e-05 1.45505837e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:57 -871.688554* 0.0010 FIRE: 1 18:57:57 -871.688555* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.104832 Iterations: 220 Function evaluations: 440 Current VFE: 1.1048319847287758 Energy of Supercell: -876.2161057188354 Unrelaxed Cell Volume: 3084.1595701475903 Current Relaxed Cell Volume: 3080.6417277729884 Current Relaxation Volume: 3.517842374601969 Current Cell: [[ 1.45505834e+01 0.00000000e+00 0.00000000e+00] [-8.53584105e-07 1.45505832e+01 0.00000000e+00] [ 6.14089506e-07 9.89492695e-07 1.45505828e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:05 -871.688555* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.104832 Iterations: 111 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:11 -871.688555* 0.0009 FIRE: 1 18:58:11 -871.688555* 0.0008 FIRE: 2 18:58:11 -871.688555* 0.0007 FIRE: 3 18:58:11 -871.688556* 0.0005 FIRE: 4 18:58:11 -871.688556* 0.0003 FIRE: 5 18:58:11 -871.688557* 0.0003 FIRE: 6 18:58:11 -871.688557* 0.0003 FIRE: 7 18:58:11 -871.688557* 0.0005 FIRE: 8 18:58:11 -871.688557* 0.0006 FIRE: 9 18:58:11 -871.688557* 0.0005 FIRE: 10 18:58:11 -871.688557* 0.0004 FIRE: 11 18:58:11 -871.688557* 0.0002 FIRE: 12 18:58:11 -871.688557* 0.0002 FIRE: 13 18:58:11 -871.688557* 0.0002 FIRE: 14 18:58:11 -871.688557* 0.0002 FIRE: 15 18:58:11 -871.688557* 0.0002 FIRE: 16 18:58:11 -871.688557* 0.0002 FIRE: 17 18:58:11 -871.688558* 0.0001 FIRE: 18 18:58:11 -871.688558* 0.0001 FIRE: 19 18:58:11 -871.688558* 0.0001 FIRE: 20 18:58:11 -871.688558* 0.0001 Optimization terminated successfully. Current function value: 1.104829 Iterations: 186 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1048289776721276 Vacancy Formation Energy (unrelaxed): 1.1267891082051165 Unrelaxed Cell Volume: 3084.1595701475903 Relaxed Cell Volume: 3080.6417277729884 Relaxation Volume: 3.517842374601969 Relaxed Cell Vector: [14.550577180001786, -8.685041510682196e-07, 14.550577237429797, 6.316795532735828e-07, 1.0162896436690408e-06, 14.550577271708626] Unrelaxed Cell Vector: [14.556119531393053, 0.0, 14.556119531393053, 0.0, 0.0, 14.556119531393053] Relaxed Cell: [[ 1.45505772e+01 0.00000000e+00 0.00000000e+00] [-8.68504151e-07 1.45505772e+01 0.00000000e+00] [ 6.31679553e-07 1.01628964e-06 1.45505773e+01]] Unrelaxed Cell: [[14.55611953 0. 0. ] [ 0. 14.55611953 0. ] [ 0. 0. 14.55611953]] Supercell Size: 5 Unrelaxed Cell: [[18.19514941 0. 0. ] [ 0. 18.19514941 0. ] [ 0. 0. 18.19514941]] Unrelaxed Cell Vector: [18.195149414241317, 0.0, 18.195149414241317, 0.0, 0.0, 18.195149414241317] Unrelaxed Cell Energy: -1711.3595814825621 Energy of Unrelaxed Cell With Vacancy: -1711.3595814825621 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:17 -1706.810073* 0.1102 FIRE: 1 18:58:17 -1706.811638* 0.1039 FIRE: 2 18:58:17 -1706.814456* 0.0919 FIRE: 3 18:58:17 -1706.817981* 0.0748 FIRE: 4 18:58:17 -1706.821569* 0.0539 FIRE: 5 18:58:17 -1706.824630* 0.0310 FIRE: 6 18:58:17 -1706.826787* 0.0212 FIRE: 7 18:58:17 -1706.827972* 0.0174 FIRE: 8 18:58:17 -1706.828416* 0.0268 FIRE: 9 18:58:17 -1706.828472* 0.0261 FIRE: 10 18:58:17 -1706.828580* 0.0248 FIRE: 11 18:58:17 -1706.828731* 0.0228 FIRE: 12 18:58:17 -1706.828915* 0.0203 FIRE: 13 18:58:17 -1706.829119* 0.0173 FIRE: 14 18:58:17 -1706.829330* 0.0138 FIRE: 15 18:58:17 -1706.829533* 0.0101 FIRE: 16 18:58:17 -1706.829737* 0.0078 FIRE: 17 18:58:17 -1706.829925* 0.0069 FIRE: 18 18:58:17 -1706.830081* 0.0057 FIRE: 19 18:58:17 -1706.830200* 0.0084 FIRE: 20 18:58:17 -1706.830289* 0.0119 FIRE: 21 18:58:17 -1706.830368* 0.0138 FIRE: 22 18:58:17 -1706.830456* 0.0137 FIRE: 23 18:58:17 -1706.830558* 0.0114 FIRE: 24 18:58:18 -1706.830653* 0.0071 FIRE: 25 18:58:18 -1706.830702* 0.0030 FIRE: 26 18:58:18 -1706.830707* 0.0029 FIRE: 27 18:58:18 -1706.830716* 0.0028 FIRE: 28 18:58:18 -1706.830728* 0.0025 FIRE: 29 18:58:18 -1706.830742* 0.0022 FIRE: 30 18:58:18 -1706.830755* 0.0018 FIRE: 31 18:58:18 -1706.830767* 0.0014 FIRE: 32 18:58:18 -1706.830776* 0.0013 FIRE: 33 18:58:18 -1706.830782* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105164 Iterations: 244 Function evaluations: 489 Current VFE: 1.1051640666514686 Energy of Supercell: -1711.3595814825621 Unrelaxed Cell Volume: 6023.749160444507 Current Relaxed Cell Volume: 6020.232288781989 Current Relaxation Volume: 3.5168716625175875 Current Cell: [[1.81916091e+01 0.00000000e+00 0.00000000e+00] [3.24171933e-05 1.81916076e+01 0.00000000e+00] [6.21487186e-05 3.47214090e-05 1.81916065e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:29 -1706.831698* 0.0019 FIRE: 1 18:58:29 -1706.831699* 0.0017 FIRE: 2 18:58:29 -1706.831701* 0.0014 FIRE: 3 18:58:29 -1706.831703* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105159 Iterations: 215 Function evaluations: 432 Current VFE: 1.1051589628018519 Energy of Supercell: -1711.3595814825621 Unrelaxed Cell Volume: 6023.749160444507 Current Relaxed Cell Volume: 6020.229347727554 Current Relaxation Volume: 3.5198127169524014 Current Cell: [[ 1.81916049e+01 0.00000000e+00 0.00000000e+00] [-2.17110965e-06 1.81916047e+01 0.00000000e+00] [ 1.94217370e-07 8.45566102e-07 1.81916048e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:32 -1706.831703* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105159 Iterations: 109 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:35 -1706.831703* 0.0010 FIRE: 1 18:58:35 -1706.831704* 0.0009 FIRE: 2 18:58:35 -1706.831705* 0.0007 FIRE: 3 18:58:35 -1706.831706* 0.0005 FIRE: 4 18:58:35 -1706.831707* 0.0005 FIRE: 5 18:58:35 -1706.831708* 0.0004 FIRE: 6 18:58:35 -1706.831709* 0.0004 FIRE: 7 18:58:35 -1706.831709* 0.0005 FIRE: 8 18:58:35 -1706.831710* 0.0006 FIRE: 9 18:58:35 -1706.831711* 0.0006 FIRE: 10 18:58:35 -1706.831711* 0.0004 FIRE: 11 18:58:35 -1706.831711* 0.0002 FIRE: 12 18:58:35 -1706.831711* 0.0002 FIRE: 13 18:58:35 -1706.831711* 0.0002 FIRE: 14 18:58:35 -1706.831711* 0.0002 FIRE: 15 18:58:35 -1706.831711* 0.0002 FIRE: 16 18:58:35 -1706.831711* 0.0002 FIRE: 17 18:58:35 -1706.831712* 0.0002 FIRE: 18 18:58:35 -1706.831712* 0.0001 FIRE: 19 18:58:35 -1706.831712* 0.0001 FIRE: 20 18:58:35 -1706.831712* 0.0000 Optimization terminated successfully. Current function value: 1.105151 Iterations: 208 Function evaluations: 464 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1051506811249965 Vacancy Formation Energy (unrelaxed): 1.1267891082077313 Unrelaxed Cell Volume: 6023.749160444507 Relaxed Cell Volume: 6020.229347727554 Relaxation Volume: 3.5198127169524014 Relaxed Cell Vector: [18.19160120456322, -2.1462528730118938e-06, 18.191601981194992, 1.9667159278784375e-07, 8.657347507520709e-07, 18.191600923174327] Unrelaxed Cell Vector: [18.195149414241317, 0.0, 18.195149414241317, 0.0, 0.0, 18.195149414241317] Relaxed Cell: [[ 1.81916012e+01 0.00000000e+00 0.00000000e+00] [-2.14625287e-06 1.81916020e+01 0.00000000e+00] [ 1.96671593e-07 8.65734751e-07 1.81916009e+01]] Unrelaxed Cell: [[18.19514941 0. 0. ] [ 0. 18.19514941 0. ] [ 0. 0. 18.19514941]] Supercell Size: 6 Unrelaxed Cell: [[21.8341793 0. 0. ] [ 0. 21.8341793 0. ] [ 0. 0. 21.8341793]] Unrelaxed Cell Vector: [21.83417929708958, 0.0, 21.83417929708958, 0.0, 0.0, 21.83417929708958] Unrelaxed Cell Energy: -2957.229356802253 Energy of Unrelaxed Cell With Vacancy: -2957.229356802253 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:43 -2952.679849* 0.1102 FIRE: 1 18:58:43 -2952.681413* 0.1039 FIRE: 2 18:58:43 -2952.684231* 0.0919 FIRE: 3 18:58:43 -2952.687757* 0.0748 FIRE: 4 18:58:43 -2952.691344* 0.0539 FIRE: 5 18:58:43 -2952.694406* 0.0310 FIRE: 6 18:58:43 -2952.696564* 0.0212 FIRE: 7 18:58:43 -2952.697750* 0.0174 FIRE: 8 18:58:43 -2952.698197* 0.0268 FIRE: 9 18:58:43 -2952.698253* 0.0261 FIRE: 10 18:58:43 -2952.698361* 0.0248 FIRE: 11 18:58:43 -2952.698513* 0.0228 FIRE: 12 18:58:43 -2952.698698* 0.0203 FIRE: 13 18:58:43 -2952.698903* 0.0173 FIRE: 14 18:58:43 -2952.699115* 0.0138 FIRE: 15 18:58:43 -2952.699320* 0.0101 FIRE: 16 18:58:43 -2952.699526* 0.0078 FIRE: 17 18:58:43 -2952.699718* 0.0069 FIRE: 18 18:58:43 -2952.699879* 0.0057 FIRE: 19 18:58:43 -2952.700005* 0.0084 FIRE: 20 18:58:43 -2952.700105* 0.0119 FIRE: 21 18:58:43 -2952.700200* 0.0139 FIRE: 22 18:58:43 -2952.700310* 0.0138 FIRE: 23 18:58:43 -2952.700444* 0.0116 FIRE: 24 18:58:43 -2952.700583* 0.0073 FIRE: 25 18:58:43 -2952.700689* 0.0030 FIRE: 26 18:58:43 -2952.700721* 0.0040 FIRE: 27 18:58:43 -2952.700728* 0.0038 FIRE: 28 18:58:43 -2952.700739* 0.0034 FIRE: 29 18:58:43 -2952.700754* 0.0027 FIRE: 30 18:58:43 -2952.700770* 0.0020 FIRE: 31 18:58:43 -2952.700784* 0.0014 FIRE: 32 18:58:43 -2952.700796* 0.0011 FIRE: 33 18:58:43 -2952.700804* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105302 Iterations: 378 Function evaluations: 668 Current VFE: 1.105302169616607 Energy of Supercell: -2957.229356802253 Unrelaxed Cell Volume: 10409.038549248096 Current Relaxed Cell Volume: 10405.518294426281 Current Relaxation Volume: 3.5202548218148877 Current Cell: [[ 2.18317169e+01 0.00000000e+00 0.00000000e+00] [-2.04270555e-07 2.18317159e+01 0.00000000e+00] [ 3.91916199e-07 6.53678830e-07 2.18317201e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:57 -2952.701335* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105302 Iterations: 102 Function evaluations: 267 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:03 -2952.701335* 0.0010 FIRE: 1 18:59:03 -2952.701337* 0.0009 FIRE: 2 18:59:03 -2952.701339* 0.0008 FIRE: 3 18:59:03 -2952.701342* 0.0008 FIRE: 4 18:59:03 -2952.701345* 0.0007 FIRE: 5 18:59:03 -2952.701348* 0.0007 FIRE: 6 18:59:03 -2952.701351* 0.0006 FIRE: 7 18:59:03 -2952.701353* 0.0008 FIRE: 8 18:59:03 -2952.701355* 0.0008 FIRE: 9 18:59:03 -2952.701356* 0.0007 FIRE: 10 18:59:03 -2952.701356* 0.0003 FIRE: 11 18:59:03 -2952.701356* 0.0003 FIRE: 12 18:59:03 -2952.701356* 0.0003 FIRE: 13 18:59:03 -2952.701356* 0.0003 FIRE: 14 18:59:03 -2952.701356* 0.0002 FIRE: 15 18:59:03 -2952.701356* 0.0002 FIRE: 16 18:59:03 -2952.701356* 0.0002 FIRE: 17 18:59:03 -2952.701356* 0.0001 FIRE: 18 18:59:03 -2952.701356* 0.0001 FIRE: 19 18:59:03 -2952.701356* 0.0001 FIRE: 20 18:59:04 -2952.701356* 0.0001 Optimization terminated successfully. Current function value: 1.105281 Iterations: 181 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1052811996310083 Vacancy Formation Energy (unrelaxed): 1.126789108202047 Unrelaxed Cell Volume: 10409.038549248096 Relaxed Cell Volume: 10405.518294426281 Relaxation Volume: 3.5202548218148877 Relaxed Cell Vector: [21.8317169602999, -2.0916308151535187e-07, 21.831715440350386, 3.855870261795072e-07, 6.655455608046973e-07, 21.831714786050686] Unrelaxed Cell Vector: [21.83417929708958, 0.0, 21.83417929708958, 0.0, 0.0, 21.83417929708958] Relaxed Cell: [[ 2.18317170e+01 0.00000000e+00 0.00000000e+00] [-2.09163082e-07 2.18317154e+01 0.00000000e+00] [ 3.85587026e-07 6.65545561e-07 2.18317148e+01]] Unrelaxed Cell: [[21.8341793 0. 0. ] [ 0. 21.8341793 0. ] [ 0. 0. 21.8341793]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1267891082051165, 1.1267891082077313, 1.126789108202047] Formation Energy By Size: [1.1048289776721276, 1.1051506811249965, 1.1052811996310083] Relaxation Volume By Size: [3.517842374601969, 3.5198127169524014, 3.5202548218148877] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.12678911 1.12678911] Fitting Results: (array([ 1.12678911e+00, -3.42928793e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.10482898 1.10515068] Fitting Results: (array([ 1.10548821, -0.04219062]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.51784237 3.51981272] Fitting Results: (array([ 3.52187996, -0.25840555]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.12678911 1.12678911] Fitting Results: (array([1.12678911e+00, 1.68656917e-09]), 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: [1.10515068 1.1052812 ] Fitting Results: (array([ 1.10546048, -0.03872527]), 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: [3.51981272 3.52025482] Fitting Results: (array([ 3.52086211, -0.13117397]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.12678911 1.12678911 1.12678911] Fitting Results: (array([1.12678911e+00, 1.73200012e-10]), array([1.42865592e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.10482898 1.10515068 1.1052812 ] Fitting Results: (array([ 1.10547601, -0.04130939]), array([4.16548217e-11]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.51784237 3.51981272 3.52025482] Fitting Results: (array([ 3.5214323 , -0.22605082]), array([5.61515828e-08]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.12678911 1.12678911 1.12678911] Fitting Results: (array([ 1.12678911e+00, 1.04883964e-08, -3.58107382e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.10482898 1.10515068 1.1052812 ] Fitting Results: (array([ 1.10543808, -0.02369586, -0.06114798]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.51784237 3.51981272 3.52025482] Fitting Results: (array([ 3.52003974, 0.42063699, -2.24507292]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.12678911 1.12678911 1.12678911] Fitting Results: (array([ 1.12678911e+00, 5.61761649e-09, -6.92223784e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.10482898 1.10515068 1.1052812 ] Fitting Results: (array([ 1.10544461, -0.03201287, -0.11819942]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.51784237 3.51981272 3.52025482] Fitting Results: (array([ 3.52027924, 0.1152745 , -4.33973984]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.12678911 1.12678911 1.12678911] Fitting Results: (array([ 1.12678911e+00, 4.01765011e-09, -1.84572882e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.10482898 1.10515068 1.1052812 ] Fitting Results: (array([ 1.10544881, -0.03474487, -0.31516408]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.51784237 3.51981272 3.52025482] Fitting Results: (array([ 3.52043354, 0.01496824, -11.57137774]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.126789108210474, 1.126789108194239], [1.1267891082033337], [1.1267891081811219], [1.126789108184942], [1.1267891081874026]] Formation Energy Fits By Size: [[1.105488206059153, 1.105460483293113], [1.1054760132812826], [1.1054380847669079], [1.105444607913541], [1.105448810549516]] Relaxation Volume Fits By Size: [[3.5218799613856406, 3.5208621087139087], [3.521432298568971], [3.5200397376811163], [3.520279237672531], [3.5204335391679127]] [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" 1.126789108194239 "source-unit" "eV" "source-std-uncert-value" 2.0969985598644154e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390298828482632 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4227191629642366 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6390298828482632 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.105460483293113 "source-unit" "eV" "source-std-uncert-value" 3.068280091791414e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390298828482632 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4227191629642366 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6390298828482632 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.5208621087139087 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00284971518374352 } "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" [ "fcc" ] } "host-a" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390298828482632 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } ]