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: Ni fcc EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005 [3.52422046661377] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09688187 0. 0. ] [ 0. 14.09688187 0. ] [ 0. 0. 14.09688187]] Unrelaxed Cell Vector: [14.09688186645508, 0.0, 14.09688186645508, 0.0, 0.0, 14.09688186645508] Unrelaxed Cell Energy: -1141.5033439328292 Energy of Unrelaxed Cell With Vacancy: -1141.5033439328292 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:15 -1135.584408* 0.2095 FIRE: 1 13:58:15 -1135.590719* 0.1865 FIRE: 2 13:58:15 -1135.600841* 0.1431 FIRE: 3 13:58:15 -1135.610874* 0.0847 FIRE: 4 13:58:15 -1135.617296* 0.0324 FIRE: 5 13:58:15 -1135.618839* 0.0401 FIRE: 6 13:58:15 -1135.619017* 0.0384 FIRE: 7 13:58:15 -1135.619348* 0.0351 FIRE: 8 13:58:15 -1135.619790* 0.0303 FIRE: 9 13:58:15 -1135.620284* 0.0243 FIRE: 10 13:58:15 -1135.620771* 0.0188 FIRE: 11 13:58:15 -1135.621196* 0.0144 FIRE: 12 13:58:15 -1135.621522* 0.0119 FIRE: 13 13:58:15 -1135.621754* 0.0113 FIRE: 14 13:58:15 -1135.621882* 0.0153 FIRE: 15 13:58:15 -1135.621942* 0.0196 FIRE: 16 13:58:15 -1135.621954* 0.0193 FIRE: 17 13:58:15 -1135.621978* 0.0187 FIRE: 18 13:58:15 -1135.622012* 0.0178 FIRE: 19 13:58:15 -1135.622054* 0.0167 FIRE: 20 13:58:15 -1135.622102* 0.0153 FIRE: 21 13:58:15 -1135.622151* 0.0137 FIRE: 22 13:58:15 -1135.622200* 0.0119 FIRE: 23 13:58:15 -1135.622250* 0.0098 FIRE: 24 13:58:15 -1135.622297* 0.0073 FIRE: 25 13:58:15 -1135.622336* 0.0044 FIRE: 26 13:58:15 -1135.622363* 0.0038 FIRE: 27 13:58:15 -1135.622377* 0.0046 FIRE: 28 13:58:15 -1135.622385* 0.0055 FIRE: 29 13:58:15 -1135.622386* 0.0055 FIRE: 30 13:58:15 -1135.622390* 0.0053 FIRE: 31 13:58:15 -1135.622394* 0.0051 FIRE: 32 13:58:15 -1135.622400* 0.0047 FIRE: 33 13:58:15 -1135.622406* 0.0043 FIRE: 34 13:58:15 -1135.622413* 0.0039 FIRE: 35 13:58:15 -1135.622420* 0.0035 FIRE: 36 13:58:15 -1135.622428* 0.0031 FIRE: 37 13:58:15 -1135.622436* 0.0026 FIRE: 38 13:58:15 -1135.622444* 0.0021 FIRE: 39 13:58:15 -1135.622451* 0.0020 FIRE: 40 13:58:15 -1135.622456* 0.0020 FIRE: 41 13:58:15 -1135.622459* 0.0022 FIRE: 42 13:58:15 -1135.622462* 0.0028 FIRE: 43 13:58:15 -1135.622465* 0.0031 FIRE: 44 13:58:15 -1135.622469* 0.0030 FIRE: 45 13:58:15 -1135.622475* 0.0024 FIRE: 46 13:58:15 -1135.622479* 0.0014 FIRE: 47 13:58:15 -1135.622480* 0.0007 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421405 Iterations: 314 Function evaluations: 598 Current VFE: 1.421404901630467 Energy of Supercell: -1141.5033439328292 Unrelaxed Cell Volume: 2801.3616628520995 Current Relaxed Cell Volume: 2799.877906058819 Current Relaxation Volume: 1.4837567932804632 Current Cell: [[ 1.40943929e+01 0.00000000e+00 0.00000000e+00] [ 2.05841012e-07 1.40943927e+01 0.00000000e+00] [-1.20834454e-07 2.02564152e-07 1.40943921e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:17 -1135.622942* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421405 Iterations: 101 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:18 -1135.622942* 0.0008 FIRE: 1 13:58:18 -1135.622942* 0.0007 FIRE: 2 13:58:18 -1135.622943* 0.0006 FIRE: 3 13:58:18 -1135.622943* 0.0005 FIRE: 4 13:58:18 -1135.622944* 0.0004 FIRE: 5 13:58:18 -1135.622944* 0.0004 FIRE: 6 13:58:18 -1135.622944* 0.0005 FIRE: 7 13:58:18 -1135.622944* 0.0005 FIRE: 8 13:58:18 -1135.622944* 0.0005 FIRE: 9 13:58:18 -1135.622944* 0.0005 FIRE: 10 13:58:18 -1135.622944* 0.0004 FIRE: 11 13:58:18 -1135.622944* 0.0003 FIRE: 12 13:58:18 -1135.622945* 0.0002 FIRE: 13 13:58:18 -1135.622945* 0.0001 FIRE: 14 13:58:18 -1135.622945* 0.0001 FIRE: 15 13:58:18 -1135.622945* 0.0001 FIRE: 16 13:58:18 -1135.622945* 0.0001 FIRE: 17 13:58:18 -1135.622945* 0.0001 FIRE: 18 13:58:18 -1135.622945* 0.0001 FIRE: 19 13:58:18 -1135.622945* 0.0001 FIRE: 20 13:58:18 -1135.622945* 0.0001 Optimization terminated successfully. Current function value: 1.421402 Iterations: 178 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4214019294099671 Vacancy Formation Energy (unrelaxed): 1.459938093323899 Unrelaxed Cell Volume: 2801.3616628520995 Relaxed Cell Volume: 2799.877906058819 Relaxation Volume: 1.4837567932804632 Relaxed Cell Vector: [14.094389937329176, 2.0786331527904782e-07, 14.094389425964785, -1.2331420865551094e-07, 2.084399909740055e-07, 14.094389907553937] Unrelaxed Cell Vector: [14.09688186645508, 0.0, 14.09688186645508, 0.0, 0.0, 14.09688186645508] Relaxed Cell: [[ 1.40943899e+01 0.00000000e+00 0.00000000e+00] [ 2.07863315e-07 1.40943894e+01 0.00000000e+00] [-1.23314209e-07 2.08439991e-07 1.40943899e+01]] Unrelaxed Cell: [[14.09688187 0. 0. ] [ 0. 14.09688187 0. ] [ 0. 0. 14.09688187]] Supercell Size: 5 Unrelaxed Cell: [[17.62110233 0. 0. ] [ 0. 17.62110233 0. ] [ 0. 0. 17.62110233]] Unrelaxed Cell Vector: [17.62110233306885, 0.0, 17.62110233306885, 0.0, 0.0, 17.62110233306885] Unrelaxed Cell Energy: -2229.4987186191247 Energy of Unrelaxed Cell With Vacancy: -2229.4987186191247 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -2223.579783* 0.2095 FIRE: 1 13:58:19 -2223.586094* 0.1865 FIRE: 2 13:58:19 -2223.596216* 0.1431 FIRE: 3 13:58:19 -2223.606250* 0.0847 FIRE: 4 13:58:19 -2223.612674* 0.0324 FIRE: 5 13:58:19 -2223.614219* 0.0401 FIRE: 6 13:58:19 -2223.614397* 0.0384 FIRE: 7 13:58:19 -2223.614728* 0.0351 FIRE: 8 13:58:19 -2223.615169* 0.0303 FIRE: 9 13:58:19 -2223.615663* 0.0243 FIRE: 10 13:58:19 -2223.616150* 0.0188 FIRE: 11 13:58:19 -2223.616574* 0.0144 FIRE: 12 13:58:19 -2223.616900* 0.0119 FIRE: 13 13:58:19 -2223.617132* 0.0113 FIRE: 14 13:58:19 -2223.617262* 0.0153 FIRE: 15 13:58:19 -2223.617330* 0.0196 FIRE: 16 13:58:19 -2223.617398* 0.0213 FIRE: 17 13:58:19 -2223.617514* 0.0204 FIRE: 18 13:58:19 -2223.617675* 0.0158 FIRE: 19 13:58:19 -2223.617810* 0.0076 FIRE: 20 13:58:19 -2223.617823* 0.0067 FIRE: 21 13:58:19 -2223.617836* 0.0065 FIRE: 22 13:58:19 -2223.617859* 0.0062 FIRE: 23 13:58:19 -2223.617890* 0.0057 FIRE: 24 13:58:19 -2223.617925* 0.0051 FIRE: 25 13:58:19 -2223.617961* 0.0044 FIRE: 26 13:58:19 -2223.617993* 0.0036 FIRE: 27 13:58:19 -2223.618019* 0.0027 FIRE: 28 13:58:19 -2223.618040* 0.0025 FIRE: 29 13:58:19 -2223.618056* 0.0026 FIRE: 30 13:58:19 -2223.618065* 0.0026 FIRE: 31 13:58:19 -2223.618070* 0.0022 FIRE: 32 13:58:19 -2223.618071* 0.0022 FIRE: 33 13:58:19 -2223.618072* 0.0021 FIRE: 34 13:58:19 -2223.618074* 0.0020 FIRE: 35 13:58:19 -2223.618076* 0.0019 FIRE: 36 13:58:19 -2223.618079* 0.0018 FIRE: 37 13:58:19 -2223.618081* 0.0016 FIRE: 38 13:58:19 -2223.618083* 0.0015 FIRE: 39 13:58:19 -2223.618085* 0.0012 FIRE: 40 13:58:19 -2223.618087* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421398 Iterations: 340 Function evaluations: 631 Current VFE: 1.4213981026509828 Energy of Supercell: -2229.4987186191247 Unrelaxed Cell Volume: 5471.409497758005 Current Relaxed Cell Volume: 5469.9254262861705 Current Relaxation Volume: 1.4840714718347954 Current Cell: [[ 1.76195112e+01 0.00000000e+00 0.00000000e+00] [ 1.70788472e-06 1.76195074e+01 0.00000000e+00] [-4.63335535e-07 -5.59386023e-07 1.76195084e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:21 -2223.618323* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421398 Iterations: 116 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:23 -2223.618323* 0.0010 FIRE: 1 13:58:23 -2223.618323* 0.0009 FIRE: 2 13:58:23 -2223.618324* 0.0008 FIRE: 3 13:58:23 -2223.618325* 0.0006 FIRE: 4 13:58:23 -2223.618325* 0.0004 FIRE: 5 13:58:23 -2223.618326* 0.0003 FIRE: 6 13:58:23 -2223.618326* 0.0003 FIRE: 7 13:58:23 -2223.618326* 0.0004 FIRE: 8 13:58:23 -2223.618326* 0.0003 FIRE: 9 13:58:23 -2223.618326* 0.0003 FIRE: 10 13:58:23 -2223.618326* 0.0002 FIRE: 11 13:58:23 -2223.618326* 0.0002 FIRE: 12 13:58:23 -2223.618327* 0.0002 FIRE: 13 13:58:23 -2223.618327* 0.0001 FIRE: 14 13:58:23 -2223.618327* 0.0001 FIRE: 15 13:58:23 -2223.618327* 0.0000 FIRE: 16 13:58:23 -2223.618327* 0.0000 FIRE: 17 13:58:23 -2223.618327* 0.0001 FIRE: 18 13:58:23 -2223.618327* 0.0001 FIRE: 19 13:58:23 -2223.618327* 0.0001 FIRE: 20 13:58:23 -2223.618327* 0.0001 Optimization terminated successfully. Current function value: 1.421395 Iterations: 182 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4213945616975252 Vacancy Formation Energy (unrelaxed): 1.4599380933364046 Unrelaxed Cell Volume: 5471.409497758005 Relaxed Cell Volume: 5469.9254262861705 Relaxation Volume: 1.4840714718347954 Relaxed Cell Vector: [17.619508454681156, 1.7052367699030166e-06, 17.619508436119126, -4.647806053774818e-07, -5.789555772605721e-07, 17.619507960027825] Unrelaxed Cell Vector: [17.62110233306885, 0.0, 17.62110233306885, 0.0, 0.0, 17.62110233306885] Relaxed Cell: [[ 1.76195085e+01 0.00000000e+00 0.00000000e+00] [ 1.70523677e-06 1.76195084e+01 0.00000000e+00] [-4.64780605e-07 -5.78955577e-07 1.76195080e+01]] Unrelaxed Cell: [[17.62110233 0. 0. ] [ 0. 17.62110233 0. ] [ 0. 0. 17.62110233]] Supercell Size: 6 Unrelaxed Cell: [[21.1453228 0. 0. ] [ 0. 21.1453228 0. ] [ 0. 0. 21.1453228]] Unrelaxed Cell Vector: [21.14532279968262, 0.0, 21.14532279968262, 0.0, 0.0, 21.14532279968262] Unrelaxed Cell Energy: -3852.5737857774575 Energy of Unrelaxed Cell With Vacancy: -3852.5737857774575 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:24 -3846.654850* 0.2095 FIRE: 1 13:58:24 -3846.661161* 0.1865 FIRE: 2 13:58:24 -3846.671283* 0.1431 FIRE: 3 13:58:24 -3846.681317* 0.0847 FIRE: 4 13:58:24 -3846.687741* 0.0324 FIRE: 5 13:58:24 -3846.689286* 0.0401 FIRE: 6 13:58:24 -3846.689464* 0.0384 FIRE: 7 13:58:24 -3846.689795* 0.0351 FIRE: 8 13:58:24 -3846.690236* 0.0303 FIRE: 9 13:58:24 -3846.690730* 0.0243 FIRE: 10 13:58:24 -3846.691217* 0.0188 FIRE: 11 13:58:24 -3846.691642* 0.0144 FIRE: 12 13:58:24 -3846.691967* 0.0119 FIRE: 13 13:58:24 -3846.692199* 0.0113 FIRE: 14 13:58:24 -3846.692330* 0.0153 FIRE: 15 13:58:24 -3846.692398* 0.0196 FIRE: 16 13:58:24 -3846.692466* 0.0213 FIRE: 17 13:58:24 -3846.692583* 0.0204 FIRE: 18 13:58:24 -3846.692746* 0.0158 FIRE: 19 13:58:24 -3846.692886* 0.0076 FIRE: 20 13:58:24 -3846.692911* 0.0067 FIRE: 21 13:58:24 -3846.692925* 0.0065 FIRE: 22 13:58:24 -3846.692950* 0.0062 FIRE: 23 13:58:24 -3846.692984* 0.0057 FIRE: 24 13:58:24 -3846.693023* 0.0051 FIRE: 25 13:58:24 -3846.693063* 0.0044 FIRE: 26 13:58:24 -3846.693100* 0.0036 FIRE: 27 13:58:24 -3846.693132* 0.0027 FIRE: 28 13:58:24 -3846.693160* 0.0026 FIRE: 29 13:58:24 -3846.693182* 0.0026 FIRE: 30 13:58:24 -3846.693199* 0.0026 FIRE: 31 13:58:24 -3846.693209* 0.0022 FIRE: 32 13:58:24 -3846.693211* 0.0020 FIRE: 33 13:58:24 -3846.693212* 0.0020 FIRE: 34 13:58:24 -3846.693213* 0.0019 FIRE: 35 13:58:24 -3846.693215* 0.0018 FIRE: 36 13:58:24 -3846.693218* 0.0017 FIRE: 37 13:58:24 -3846.693220* 0.0015 FIRE: 38 13:58:25 -3846.693223* 0.0013 FIRE: 39 13:58:25 -3846.693225* 0.0011 FIRE: 40 13:58:25 -3846.693227* 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421424 Iterations: 249 Function evaluations: 491 Current VFE: 1.421423912613136 Energy of Supercell: -3852.5737857774575 Unrelaxed Cell Volume: 9454.59561212584 Current Relaxed Cell Volume: 9453.1095708847 Current Relaxation Volume: 1.486041241139901 Current Cell: [[2.11442111e+01 0.00000000e+00 0.00000000e+00] [3.98060913e-05 2.11442176e+01 0.00000000e+00] [5.64630755e-05 3.76790370e-05 2.11442159e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:27 -3846.693364* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421424 Iterations: 217 Function evaluations: 438 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:30 -3846.693364* 0.0008 FIRE: 1 13:58:30 -3846.693365* 0.0008 FIRE: 2 13:58:30 -3846.693366* 0.0007 FIRE: 3 13:58:30 -3846.693368* 0.0005 FIRE: 4 13:58:30 -3846.693369* 0.0004 FIRE: 5 13:58:30 -3846.693371* 0.0002 FIRE: 6 13:58:30 -3846.693371* 0.0003 FIRE: 7 13:58:30 -3846.693372* 0.0004 FIRE: 8 13:58:30 -3846.693373* 0.0003 FIRE: 9 13:58:30 -3846.693374* 0.0002 FIRE: 10 13:58:30 -3846.693374* 0.0002 FIRE: 11 13:58:30 -3846.693375* 0.0004 FIRE: 12 13:58:30 -3846.693375* 0.0005 FIRE: 13 13:58:30 -3846.693375* 0.0004 FIRE: 14 13:58:30 -3846.693375* 0.0004 FIRE: 15 13:58:30 -3846.693375* 0.0003 FIRE: 16 13:58:30 -3846.693375* 0.0002 FIRE: 17 13:58:30 -3846.693375* 0.0001 FIRE: 18 13:58:30 -3846.693375* 0.0001 FIRE: 19 13:58:30 -3846.693375* 0.0001 FIRE: 20 13:58:30 -3846.693375* 0.0002 Optimization terminated successfully. Current function value: 1.421413 Iterations: 273 Function evaluations: 562 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4214134419285074 Vacancy Formation Energy (unrelaxed): 1.4599380933550492 Unrelaxed Cell Volume: 9454.59561212584 Relaxed Cell Volume: 9453.1095708847 Relaxation Volume: 1.486041241139901 Relaxed Cell Vector: [21.144214438263468, -1.3952635904124773e-07, 21.14421640697909, 2.023685809408026e-06, 7.151368274214688e-07, 21.144214335777665] Unrelaxed Cell Vector: [21.14532279968262, 0.0, 21.14532279968262, 0.0, 0.0, 21.14532279968262] Relaxed Cell: [[ 2.11442144e+01 0.00000000e+00 0.00000000e+00] [-1.39526359e-07 2.11442164e+01 0.00000000e+00] [ 2.02368581e-06 7.15136827e-07 2.11442143e+01]] Unrelaxed Cell: [[21.1453228 0. 0. ] [ 0. 21.1453228 0. ] [ 0. 0. 21.1453228]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.459938093323899, 1.4599380933364046, 1.4599380933550492] Formation Energy By Size: [1.4214019294099671, 1.4213945616975252, 1.4214134419285074] Relaxation Volume By Size: [1.4837567932804632, 1.4840714718347954, 1.486041241139901] [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: [1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -1.64006197e-09]), 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: [1.42140193 1.42139456] Fitting Results: (array([1.42138683e+00, 9.66257369e-04]), 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: [1.48375679 1.48407147] Fitting Results: (array([ 1.48440163, -0.04126932]), 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: [1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -5.53189468e-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: [1.42139456 1.42141344] Fitting Results: (array([ 1.42143938, -0.00560183]), 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: [1.48407147 1.48604124] Fitting Results: (array([ 1.48874697, -0.58443705]), 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: [1.45993809 1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -2.62976888e-09]), array([5.25392001e-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: [1.42140193 1.42139456 1.42141344] Fitting Results: (array([ 1.42140994e+00, -7.03992870e-04]), array([1.49640638e-10]), 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: [1.48375679 1.48407147 1.48604124] Fitting Results: (array([ 1.48631276, -0.17939575]), array([1.02338737e-06]), 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: [1.45993809 1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -2.24110952e-08, 6.86738157e-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: [1.42140193 1.42139456 1.42141344] Fitting Results: (array([ 1.42148183, -0.034088 , 0.11589754]), 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: [1.48375679 1.48407147 1.48604124] Fitting Results: (array([ 1.49225777, -2.94018786, 9.58450032]), 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: [1.45993809 1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -1.30704599e-08, 1.32746911e-07]), 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: [1.42140193 1.42139456 1.42141344] Fitting Results: (array([ 1.42146947, -0.01832425, 0.22403067]), 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: [1.48375679 1.48407147 1.48604124] Fitting Results: (array([ 1.49123532, -1.63655676, 18.52689841]), 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: [1.45993809 1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -1.00022239e-08, 3.53953163e-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: [1.42140193 1.42139456 1.42141344] Fitting Results: (array([ 1.4214615 , -0.01314614, 0.59734997]), 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: [1.48375679 1.48407147 1.48604124] Fitting Results: (array([ 1.49057659, -1.20833665, 49.39967547]), 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: [[1.4599380933495243, 1.4599380933806603], [1.4599380933632182], [1.4599380934058157], [1.45993809339849], [1.4599380933937691]] Formation Energy Fits By Size: [[1.4213868316385687, 1.4214393763117248], [1.4214099413646022], [1.421481829623811], [1.4214694659005342], [1.4214615003846316]] Relaxation Volume Fits By Size: [[1.4844016263836024, 1.4887469682073544], [1.4863127555816058], [1.4922577741841605], [1.4912353184217666], [1.4905765858173543]] [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" 1.4599380933806603 "source-unit" "eV" "source-std-uncert-value" 1.047068462870195e-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" 3.52422046661377 "source-unit" "angstrom" } "host-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "host-c" { "source-value" 3.52422046661377 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.458997437237925 "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" 3.52422046661377 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52422046661377 "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" [ "Ni" ] } } { "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" 1.4214393763117248 "source-unit" "eV" "source-std-uncert-value" 4.3725495350886366e-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" 3.52422046661377 "source-unit" "angstrom" } "host-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "host-c" { "source-value" 3.52422046661377 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.458997437237925 "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" 3.52422046661377 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52422046661377 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.4887469682073544 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0035180916152732157 } "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" 3.52422046661377 "source-unit" "angstrom" } "host-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "host-c" { "source-value" 3.52422046661377 "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" [ "Ni" ] } } ]