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_Ackland_Tichy_Ni__MO_977363131043_004 [3.5242203474] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09688139 0. 0. ] [ 0. 14.09688139 0. ] [ 0. 0. 14.09688139]] Unrelaxed Cell Vector: [14.0968813896, 0.0, 14.0968813896, 0.0, 0.0, 14.0968813896] Unrelaxed Cell Energy: -1141.50334393 Energy of Unrelaxed Cell With Vacancy: -1141.50334393 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:17:27 -1135.584409 0.2095 FIRE: 1 19:17:27 -1135.590719 0.1865 FIRE: 2 19:17:27 -1135.600841 0.1431 FIRE: 3 19:17:27 -1135.610874 0.0847 FIRE: 4 19:17:27 -1135.617296 0.0324 FIRE: 5 19:17:27 -1135.618840 0.0401 FIRE: 6 19:17:27 -1135.619017 0.0384 FIRE: 7 19:17:27 -1135.619348 0.0351 FIRE: 8 19:17:27 -1135.619790 0.0303 FIRE: 9 19:17:27 -1135.620284 0.0243 FIRE: 10 19:17:27 -1135.620771 0.0188 FIRE: 11 19:17:27 -1135.621196 0.0144 FIRE: 12 19:17:27 -1135.621522 0.0119 FIRE: 13 19:17:27 -1135.621754 0.0113 FIRE: 14 19:17:27 -1135.621882 0.0153 FIRE: 15 19:17:27 -1135.621942 0.0196 FIRE: 16 19:17:27 -1135.621954 0.0193 FIRE: 17 19:17:27 -1135.621978 0.0187 FIRE: 18 19:17:27 -1135.622012 0.0178 FIRE: 19 19:17:27 -1135.622054 0.0167 FIRE: 20 19:17:27 -1135.622102 0.0153 FIRE: 21 19:17:27 -1135.622151 0.0137 FIRE: 22 19:17:27 -1135.622200 0.0119 FIRE: 23 19:17:27 -1135.622251 0.0098 FIRE: 24 19:17:27 -1135.622298 0.0073 FIRE: 25 19:17:27 -1135.622336 0.0044 FIRE: 26 19:17:27 -1135.622363 0.0038 FIRE: 27 19:17:27 -1135.622378 0.0046 FIRE: 28 19:17:27 -1135.622385 0.0055 FIRE: 29 19:17:27 -1135.622387 0.0055 FIRE: 30 19:17:27 -1135.622390 0.0053 FIRE: 31 19:17:27 -1135.622394 0.0051 FIRE: 32 19:17:27 -1135.622400 0.0047 FIRE: 33 19:17:27 -1135.622406 0.0043 FIRE: 34 19:17:27 -1135.622413 0.0039 FIRE: 35 19:17:27 -1135.622421 0.0035 FIRE: 36 19:17:27 -1135.622428 0.0031 FIRE: 37 19:17:27 -1135.622437 0.0026 FIRE: 38 19:17:27 -1135.622444 0.0021 FIRE: 39 19:17:27 -1135.622451 0.0020 FIRE: 40 19:17:27 -1135.622456 0.0020 FIRE: 41 19:17:27 -1135.622459 0.0022 FIRE: 42 19:17:27 -1135.622462 0.0028 FIRE: 43 19:17:27 -1135.622465 0.0031 FIRE: 44 19:17:27 -1135.622470 0.0030 FIRE: 45 19:17:27 -1135.622475 0.0024 FIRE: 46 19:17:27 -1135.622479 0.0014 FIRE: 47 19:17:27 -1135.622480 0.0007 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421405 Iterations: 373 Function evaluations: 657 Current VFE: 1.42140490205 Energy of Supercell: -1141.50334393 Unrelaxed Cell Volume: 2801.36137857 Current Relaxed Cell Volume: 2799.87795072 Current Relaxation Volume: 1.48342784969 Current Cell: [[ 1.40943921e+01 0.00000000e+00 0.00000000e+00] [ 3.73819721e-07 1.40943929e+01 0.00000000e+00] [-2.52147008e-07 3.67606200e-07 1.40943931e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:17:31 -1135.622942 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421405 Iterations: 110 Function evaluations: 279 Step Time Energy fmax FIRE: 0 19:17:33 -1135.622942 0.0008 FIRE: 1 19:17:33 -1135.622942 0.0007 FIRE: 2 19:17:33 -1135.622943 0.0006 FIRE: 3 19:17:33 -1135.622943 0.0005 FIRE: 4 19:17:33 -1135.622944 0.0004 FIRE: 5 19:17:33 -1135.622944 0.0004 FIRE: 6 19:17:33 -1135.622944 0.0005 FIRE: 7 19:17:33 -1135.622944 0.0005 FIRE: 8 19:17:33 -1135.622944 0.0005 FIRE: 9 19:17:33 -1135.622944 0.0005 FIRE: 10 19:17:33 -1135.622944 0.0004 FIRE: 11 19:17:33 -1135.622944 0.0003 FIRE: 12 19:17:33 -1135.622945 0.0002 FIRE: 13 19:17:33 -1135.622945 0.0001 FIRE: 14 19:17:33 -1135.622945 0.0001 FIRE: 15 19:17:33 -1135.622945 0.0001 FIRE: 16 19:17:33 -1135.622945 0.0001 FIRE: 17 19:17:33 -1135.622945 0.0001 FIRE: 18 19:17:33 -1135.622945 0.0001 FIRE: 19 19:17:33 -1135.622945 0.0001 Optimization terminated successfully. Current function value: 1.421402 Iterations: 178 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.42140193006 Vacancy Formation Energy (unrelaxed): 1.45993795058 Unrelaxed Cell Volume: 2801.36137857 Relaxed Cell Volume: 2799.87795072 Relaxation Volume: 1.48342784969 Relaxed Cell Vector: [14.094389013673375, 3.7925926327373516e-07, 14.094390099329793, -2.594776043411782e-07, 3.6212670383637323e-07, 14.094389944461735] Unrelaxed Cell Vector: [14.0968813896, 0.0, 14.0968813896, 0.0, 0.0, 14.0968813896] Relaxed Cell: [[ 1.40943890e+01 0.00000000e+00 0.00000000e+00] [ 3.79259263e-07 1.40943901e+01 0.00000000e+00] [-2.59477604e-07 3.62126704e-07 1.40943899e+01]] Unrelaxed Cell: [[14.09688139 0. 0. ] [ 0. 14.09688139 0. ] [ 0. 0. 14.09688139]] Supercell Size: 5 Unrelaxed Cell: [[17.62110174 0. 0. ] [ 0. 17.62110174 0. ] [ 0. 0. 17.62110174]] Unrelaxed Cell Vector: [17.621101737, 0.0, 17.621101737, 0.0, 0.0, 17.621101737] Unrelaxed Cell Energy: -2229.49871862 Energy of Unrelaxed Cell With Vacancy: -2229.49871862 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:17:36 -2223.579783 0.2095 FIRE: 1 19:17:36 -2223.586094 0.1865 FIRE: 2 19:17:36 -2223.596216 0.1431 FIRE: 3 19:17:36 -2223.606250 0.0847 FIRE: 4 19:17:36 -2223.612674 0.0324 FIRE: 5 19:17:36 -2223.614219 0.0401 FIRE: 6 19:17:36 -2223.614397 0.0384 FIRE: 7 19:17:36 -2223.614728 0.0351 FIRE: 8 19:17:36 -2223.615169 0.0303 FIRE: 9 19:17:36 -2223.615663 0.0243 FIRE: 10 19:17:36 -2223.616150 0.0188 FIRE: 11 19:17:36 -2223.616575 0.0144 FIRE: 12 19:17:36 -2223.616900 0.0119 FIRE: 13 19:17:36 -2223.617132 0.0113 FIRE: 14 19:17:36 -2223.617263 0.0153 FIRE: 15 19:17:36 -2223.617330 0.0196 FIRE: 16 19:17:36 -2223.617398 0.0213 FIRE: 17 19:17:36 -2223.617514 0.0204 FIRE: 18 19:17:36 -2223.617675 0.0158 FIRE: 19 19:17:36 -2223.617810 0.0076 FIRE: 20 19:17:36 -2223.617823 0.0067 FIRE: 21 19:17:36 -2223.617836 0.0065 FIRE: 22 19:17:36 -2223.617859 0.0062 FIRE: 23 19:17:37 -2223.617890 0.0057 FIRE: 24 19:17:37 -2223.617926 0.0051 FIRE: 25 19:17:37 -2223.617961 0.0044 FIRE: 26 19:17:37 -2223.617993 0.0036 FIRE: 27 19:17:37 -2223.618019 0.0027 FIRE: 28 19:17:37 -2223.618040 0.0025 FIRE: 29 19:17:37 -2223.618056 0.0026 FIRE: 30 19:17:37 -2223.618066 0.0026 FIRE: 31 19:17:37 -2223.618070 0.0022 FIRE: 32 19:17:37 -2223.618071 0.0022 FIRE: 33 19:17:37 -2223.618072 0.0021 FIRE: 34 19:17:37 -2223.618074 0.0020 FIRE: 35 19:17:37 -2223.618076 0.0019 FIRE: 36 19:17:37 -2223.618079 0.0018 FIRE: 37 19:17:37 -2223.618081 0.0016 FIRE: 38 19:17:37 -2223.618083 0.0015 FIRE: 39 19:17:37 -2223.618085 0.0012 FIRE: 40 19:17:37 -2223.618087 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421398 Iterations: 292 Function evaluations: 548 Current VFE: 1.42139810523 Energy of Supercell: -2229.49871862 Unrelaxed Cell Volume: 5471.40894251 Current Relaxed Cell Volume: 5469.92568175 Current Relaxation Volume: 1.48326076689 Current Cell: [[1.76195131e+01 0.00000000e+00 0.00000000e+00] [1.91572785e-05 1.76195069e+01 0.00000000e+00] [3.53075979e-07 2.06204734e-05 1.76195078e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:17:43 -2223.618323 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421398 Iterations: 192 Function evaluations: 412 Step Time Energy fmax FIRE: 0 19:17:48 -2223.618323 0.0010 FIRE: 1 19:17:48 -2223.618323 0.0009 FIRE: 2 19:17:48 -2223.618324 0.0008 FIRE: 3 19:17:48 -2223.618325 0.0006 FIRE: 4 19:17:48 -2223.618325 0.0004 FIRE: 5 19:17:48 -2223.618326 0.0003 FIRE: 6 19:17:48 -2223.618326 0.0003 FIRE: 7 19:17:48 -2223.618326 0.0004 FIRE: 8 19:17:48 -2223.618326 0.0003 FIRE: 9 19:17:48 -2223.618326 0.0003 FIRE: 10 19:17:48 -2223.618326 0.0002 FIRE: 11 19:17:48 -2223.618326 0.0002 FIRE: 12 19:17:48 -2223.618327 0.0002 FIRE: 13 19:17:48 -2223.618327 0.0001 FIRE: 14 19:17:48 -2223.618327 0.0001 FIRE: 15 19:17:48 -2223.618327 0.0000 FIRE: 16 19:17:48 -2223.618327 0.0000 FIRE: 17 19:17:48 -2223.618327 0.0001 FIRE: 18 19:17:48 -2223.618327 0.0001 FIRE: 19 19:17:48 -2223.618327 0.0001 Optimization terminated successfully. Current function value: 1.421395 Iterations: 233 Function evaluations: 512 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.42139455893 Vacancy Formation Energy (unrelaxed): 1.45993795057 Unrelaxed Cell Volume: 5471.40894251 Relaxed Cell Volume: 5469.92568175 Relaxation Volume: 1.48326076689 Relaxed Cell Vector: [17.61950462048183, 4.673398144275365e-06, 17.619507984537343, 8.271248971883595e-07, -5.380607309170878e-06, 17.61950996987739] Unrelaxed Cell Vector: [17.621101737, 0.0, 17.621101737, 0.0, 0.0, 17.621101737] Relaxed Cell: [[ 1.76195046e+01 0.00000000e+00 0.00000000e+00] [ 4.67339814e-06 1.76195080e+01 0.00000000e+00] [ 8.27124897e-07 -5.38060731e-06 1.76195100e+01]] Unrelaxed Cell: [[17.62110174 0. 0. ] [ 0. 17.62110174 0. ] [ 0. 0. 17.62110174]] Supercell Size: 6 Unrelaxed Cell: [[21.14532208 0. 0. ] [ 0. 21.14532208 0. ] [ 0. 0. 21.14532208]] Unrelaxed Cell Vector: [21.1453220844, 0.0, 21.1453220844, 0.0, 0.0, 21.1453220844] Unrelaxed Cell Energy: -3852.57378578 Energy of Unrelaxed Cell With Vacancy: -3852.57378578 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:17:54 -3846.654850 0.2095 FIRE: 1 19:17:54 -3846.661161 0.1865 FIRE: 2 19:17:54 -3846.671283 0.1431 FIRE: 3 19:17:54 -3846.681317 0.0847 FIRE: 4 19:17:54 -3846.687741 0.0324 FIRE: 5 19:17:54 -3846.689286 0.0401 FIRE: 6 19:17:54 -3846.689464 0.0384 FIRE: 7 19:17:54 -3846.689795 0.0351 FIRE: 8 19:17:54 -3846.690236 0.0303 FIRE: 9 19:17:54 -3846.690731 0.0243 FIRE: 10 19:17:54 -3846.691217 0.0188 FIRE: 11 19:17:54 -3846.691642 0.0144 FIRE: 12 19:17:54 -3846.691967 0.0119 FIRE: 13 19:17:54 -3846.692199 0.0113 FIRE: 14 19:17:54 -3846.692330 0.0153 FIRE: 15 19:17:54 -3846.692398 0.0196 FIRE: 16 19:17:54 -3846.692467 0.0213 FIRE: 17 19:17:54 -3846.692584 0.0204 FIRE: 18 19:17:54 -3846.692746 0.0158 FIRE: 19 19:17:54 -3846.692886 0.0076 FIRE: 20 19:17:54 -3846.692911 0.0067 FIRE: 21 19:17:54 -3846.692925 0.0065 FIRE: 22 19:17:54 -3846.692950 0.0062 FIRE: 23 19:17:54 -3846.692984 0.0057 FIRE: 24 19:17:54 -3846.693023 0.0051 FIRE: 25 19:17:54 -3846.693063 0.0044 FIRE: 26 19:17:54 -3846.693100 0.0036 FIRE: 27 19:17:54 -3846.693132 0.0027 FIRE: 28 19:17:54 -3846.693160 0.0026 FIRE: 29 19:17:54 -3846.693182 0.0026 FIRE: 30 19:17:54 -3846.693199 0.0026 FIRE: 31 19:17:54 -3846.693209 0.0022 FIRE: 32 19:17:54 -3846.693211 0.0020 FIRE: 33 19:17:54 -3846.693212 0.0020 FIRE: 34 19:17:54 -3846.693214 0.0019 FIRE: 35 19:17:54 -3846.693215 0.0018 FIRE: 36 19:17:54 -3846.693218 0.0017 FIRE: 37 19:17:54 -3846.693220 0.0015 FIRE: 38 19:17:55 -3846.693223 0.0013 FIRE: 39 19:17:55 -3846.693225 0.0011 FIRE: 40 19:17:55 -3846.693228 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421424 Iterations: 309 Function evaluations: 566 Current VFE: 1.42142387592 Energy of Supercell: -3852.57378578 Unrelaxed Cell Volume: 9454.59465266 Current Relaxed Cell Volume: 9453.10898519 Current Relaxation Volume: 1.48566747013 Current Cell: [[2.11442156e+01 0.00000000e+00 0.00000000e+00] [2.23149794e-05 2.11442144e+01 0.00000000e+00] [1.89302031e-06 3.49543840e-05 2.11442134e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:18:05 -3846.693364 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421424 Iterations: 193 Function evaluations: 402 Step Time Energy fmax FIRE: 0 19:18:16 -3846.693364 0.0008 FIRE: 1 19:18:16 -3846.693365 0.0008 FIRE: 2 19:18:16 -3846.693366 0.0007 FIRE: 3 19:18:16 -3846.693368 0.0005 FIRE: 4 19:18:16 -3846.693369 0.0004 FIRE: 5 19:18:16 -3846.693371 0.0002 FIRE: 6 19:18:16 -3846.693371 0.0003 FIRE: 7 19:18:16 -3846.693372 0.0004 FIRE: 8 19:18:16 -3846.693373 0.0003 FIRE: 9 19:18:16 -3846.693374 0.0002 FIRE: 10 19:18:16 -3846.693374 0.0002 FIRE: 11 19:18:16 -3846.693375 0.0004 FIRE: 12 19:18:16 -3846.693375 0.0005 FIRE: 13 19:18:16 -3846.693375 0.0004 FIRE: 14 19:18:16 -3846.693375 0.0004 FIRE: 15 19:18:16 -3846.693375 0.0003 FIRE: 16 19:18:16 -3846.693375 0.0002 FIRE: 17 19:18:16 -3846.693375 0.0001 FIRE: 18 19:18:16 -3846.693375 0.0001 FIRE: 19 19:18:16 -3846.693375 0.0001 Optimization terminated successfully. Current function value: 1.421413 Iterations: 224 Function evaluations: 506 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.42141344476 Vacancy Formation Energy (unrelaxed): 1.45993795064 Unrelaxed Cell Volume: 9454.59465266 Relaxed Cell Volume: 9453.10898519 Relaxation Volume: 1.48566747013 Relaxed Cell Vector: [21.14421565522553, 3.5278225707605486e-06, 21.144213841731197, 3.36448350640828e-06, -4.286686271683978e-06, 21.14421611312788] Unrelaxed Cell Vector: [21.1453220844, 0.0, 21.1453220844, 0.0, 0.0, 21.1453220844] Relaxed Cell: [[ 2.11442157e+01 0.00000000e+00 0.00000000e+00] [ 3.52782257e-06 2.11442138e+01 0.00000000e+00] [ 3.36448351e-06 -4.28668627e-06 2.11442161e+01]] Unrelaxed Cell: [[21.14532208 0. 0. ] [ 0. 21.14532208 0. ] [ 0. 0. 21.14532208]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.4599379505821162, 1.459937950569838, 1.4599379506448713] Formation Energy By Size: [1.4214019300584368, 1.421394558933116, 1.4214134447561264] Relaxation Volume By Size: [1.4834278496891784, 1.4832607668913624, 1.485667470129556] [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: [1.45993795 1.45993795] Fitting Results: (array([1.45993795e+00, 1.61024563e-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, 9.66704960e-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: [1.48342785 1.48326077] Fitting Results: (array([1.48308547, 0.0219125 ]), 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: [1.45993795 1.45993795] Fitting Results: (array([ 1.45993795e+00, -2.22626757e-08]), 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([ 1.42143939, -0.00560349]), 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: [1.48326077 1.48566747] Fitting Results: (array([ 1.48897338, -0.71407678]), 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: [1.45993795 1.45993795 1.45993795] Fitting Results: (array([ 1.45993795e+00, -4.46057448e-09]), array([1.97688684e-21]), 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, -7.04081025e-04]), array([1.4973665e-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: [1.48342785 1.48326077 1.48566747] Fitting Results: (array([ 1.48567504, -0.16524806]), array([1.87894953e-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: [1.45993795 1.45993795 1.45993795] Fitting Results: (array([ 1.45993795e+00, -1.25800740e-07, 4.21250428e-07]), 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([ 1.42148185, -0.0340988 , 0.11593472]), 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: [1.48342785 1.48326077 1.48566747] Fitting Results: (array([ 1.4937305 , -3.90610617, 12.9869452 ]), 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: [1.45993795 1.45993795 1.45993795] Fitting Results: (array([ 1.45993795e+00, -6.85045703e-08, 8.14279683e-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([ 1.42146949, -0.01832999, 0.22410253]), 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: [1.48342785 1.48326077 1.48566747] Fitting Results: (array([ 1.49234508, -2.13969321, 25.10384542]), 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: [1.45993795 1.45993795 1.45993795] Fitting Results: (array([ 1.45993795e+00, -4.96837766e-08, 2.17117573e-06]), 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([ 1.42146152, -0.01315021, 0.59754157]), 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: [1.48342785 1.48326077 1.48566747] Fitting Results: (array([ 1.4914525 , -1.55945732, 66.93628848]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.459937950556955, 1.4599379507479393]) list([1.4599379506409527]) list([1.459937950902244]) list([1.4599379508573056]) list([1.459937950828353])] Formation Energy Fits By Size: [list([1.4213868252934345, 1.4214393868207011]) list([1.4214099424320916]) list([1.4214818537500156]) list([1.4214694860609791]) list([1.4214615179900754])] Relaxation Volume Fits By Size: [list([1.4830854669067677, 1.4889733811710315]) list([1.4856750364555358]) list([1.4937305039540771]) list([1.4923450820213147]) list([1.491452502966509])] [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" 1.4599379507479393 "source-unit" "eV" "source-std-uncert-value" 1.043116162805278e-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" 3.5242203474 "source-unit" "angstrom" } "host-b" { "source-value" 3.5242203474 "source-unit" "angstrom" } "host-c" { "source-value" 3.5242203474 "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" 4.458997437237896 "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" 3.5242203474 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5242203474 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5242203474 "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" 1.4214393868207011 "source-unit" "eV" "source-std-uncert-value" 4.3729271870028464e-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" 3.5242203474 "source-unit" "angstrom" } "host-b" { "source-value" 3.5242203474 "source-unit" "angstrom" } "host-c" { "source-value" 3.5242203474 "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" 4.458997437237896 "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" 3.5242203474 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5242203474 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5242203474 "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" 1.4889733811710315 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004861877782571746 } "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" 3.5242203474 "source-unit" "angstrom" } "host-b" { "source-value" 3.5242203474 "source-unit" "angstrom" } "host-c" { "source-value" 3.5242203474 "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" ] } } ]