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_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 [3.452464193105698] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.80985677 0. 0. ] [ 0. 13.80985677 0. ] [ 0. 0. 13.80985677]] Unrelaxed Cell Vector: [13.809856772422792, 0.0, 13.809856772422792, 0.0, 0.0, 13.809856772422792] Unrelaxed Cell Energy: -1152.3418019987264 Energy of Unrelaxed Cell With Vacancy: -1152.3418019987264 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:53 -1147.238397* 0.1374 FIRE: 1 14:02:53 -1147.244510* 0.1228 FIRE: 2 14:02:53 -1147.254185* 0.0952 FIRE: 3 14:02:53 -1147.263464* 0.0581 FIRE: 4 14:02:53 -1147.268823* 0.0258 FIRE: 5 14:02:53 -1147.269183* 0.0448 FIRE: 6 14:02:53 -1147.269344* 0.0435 FIRE: 7 14:02:53 -1147.269645* 0.0411 FIRE: 8 14:02:53 -1147.270051* 0.0375 FIRE: 9 14:02:53 -1147.270513* 0.0329 FIRE: 10 14:02:53 -1147.270975* 0.0274 FIRE: 11 14:02:53 -1147.271384* 0.0212 FIRE: 12 14:02:53 -1147.271696* 0.0144 FIRE: 13 14:02:53 -1147.271896* 0.0068 FIRE: 14 14:02:53 -1147.271942* 0.0087 FIRE: 15 14:02:53 -1147.271945* 0.0087 FIRE: 16 14:02:53 -1147.271951* 0.0085 FIRE: 17 14:02:53 -1147.271959* 0.0082 FIRE: 18 14:02:53 -1147.271970* 0.0079 FIRE: 19 14:02:53 -1147.271983* 0.0075 FIRE: 20 14:02:53 -1147.271997* 0.0070 FIRE: 21 14:02:53 -1147.272012* 0.0064 FIRE: 22 14:02:53 -1147.272029* 0.0058 FIRE: 23 14:02:53 -1147.272047* 0.0049 FIRE: 24 14:02:53 -1147.272066* 0.0040 FIRE: 25 14:02:53 -1147.272085* 0.0029 FIRE: 26 14:02:53 -1147.272100* 0.0024 FIRE: 27 14:02:53 -1147.272112* 0.0025 FIRE: 28 14:02:53 -1147.272119* 0.0027 FIRE: 29 14:02:53 -1147.272121* 0.0027 FIRE: 30 14:02:53 -1147.272121* 0.0026 FIRE: 31 14:02:53 -1147.272122* 0.0026 FIRE: 32 14:02:53 -1147.272123* 0.0025 FIRE: 33 14:02:53 -1147.272124* 0.0023 FIRE: 34 14:02:53 -1147.272126* 0.0022 FIRE: 35 14:02:53 -1147.272127* 0.0020 FIRE: 36 14:02:53 -1147.272129* 0.0018 FIRE: 37 14:02:53 -1147.272130* 0.0015 FIRE: 38 14:02:53 -1147.272132* 0.0012 FIRE: 39 14:02:53 -1147.272133* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.562408 Iterations: 253 Function evaluations: 493 Current VFE: 0.5624081942278281 Energy of Supercell: -1152.3418019987264 Unrelaxed Cell Volume: 2633.707394435085 Current Relaxed Cell Volume: 2630.2563421427362 Current Relaxation Volume: 3.451052292348777 Current Cell: [[1.38038222e+01 0.00000000e+00 0.00000000e+00] [3.82424573e-05 1.38038228e+01 0.00000000e+00] [3.59101962e-05 2.69974390e-05 1.38038218e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:56 -1147.278059* 0.0049 FIRE: 1 14:02:56 -1147.278062* 0.0044 FIRE: 2 14:02:56 -1147.278067* 0.0035 FIRE: 3 14:02:56 -1147.278071* 0.0022 FIRE: 4 14:02:56 -1147.278074* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.562393 Iterations: 250 Function evaluations: 468 Current VFE: 0.5623930060705788 Energy of Supercell: -1152.3418019987264 Unrelaxed Cell Volume: 2633.707394435085 Current Relaxed Cell Volume: 2630.249997927382 Current Relaxation Volume: 3.4573965077029243 Current Cell: [[1.38038113e+01 0.00000000e+00 0.00000000e+00] [1.53954006e-05 1.38038111e+01 0.00000000e+00] [1.19395432e-06 3.73969301e-05 1.38038111e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:58 -1147.278074* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.562393 Iterations: 197 Function evaluations: 408 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:00 -1147.278074* 0.0008 FIRE: 1 14:03:00 -1147.278074* 0.0007 FIRE: 2 14:03:00 -1147.278074* 0.0006 FIRE: 3 14:03:00 -1147.278075* 0.0005 FIRE: 4 14:03:00 -1147.278075* 0.0003 FIRE: 5 14:03:00 -1147.278075* 0.0002 FIRE: 6 14:03:00 -1147.278075* 0.0001 FIRE: 7 14:03:00 -1147.278075* 0.0001 FIRE: 8 14:03:00 -1147.278075* 0.0001 FIRE: 9 14:03:00 -1147.278075* 0.0001 FIRE: 10 14:03:00 -1147.278075* 0.0001 FIRE: 11 14:03:00 -1147.278075* 0.0001 FIRE: 12 14:03:00 -1147.278075* 0.0001 FIRE: 13 14:03:00 -1147.278075* 0.0000 FIRE: 14 14:03:00 -1147.278075* 0.0000 FIRE: 15 14:03:00 -1147.278075* 0.0000 FIRE: 16 14:03:00 -1147.278075* 0.0000 FIRE: 17 14:03:00 -1147.278075* 0.0000 FIRE: 18 14:03:00 -1147.278075* 0.0000 FIRE: 19 14:03:00 -1147.278075* 0.0000 FIRE: 20 14:03:00 -1147.278075* 0.0000 Optimization terminated successfully. Current function value: 0.562392 Iterations: 263 Function evaluations: 550 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5623916592348905 Vacancy Formation Energy (unrelaxed): 0.6020702363953205 Unrelaxed Cell Volume: 2633.707394435085 Relaxed Cell Volume: 2630.249997927382 Relaxation Volume: 3.4573965077029243 Relaxed Cell Vector: [13.803809070941938, 5.676418337615998e-07, 13.803809312634957, 3.31865931702227e-06, -5.854978317859335e-07, 13.803808788733047] Unrelaxed Cell Vector: [13.809856772422792, 0.0, 13.809856772422792, 0.0, 0.0, 13.809856772422792] Relaxed Cell: [[ 1.38038091e+01 0.00000000e+00 0.00000000e+00] [ 5.67641834e-07 1.38038093e+01 0.00000000e+00] [ 3.31865932e-06 -5.85497832e-07 1.38038088e+01]] Unrelaxed Cell: [[13.80985677 0. 0. ] [ 0. 13.80985677 0. ] [ 0. 0. 13.80985677]] Supercell Size: 5 Unrelaxed Cell: [[17.26232097 0. 0. ] [ 0. 17.26232097 0. ] [ 0. 0. 17.26232097]] Unrelaxed Cell Vector: [17.26232096552849, 0.0, 17.26232096552849, 0.0, 0.0, 17.26232096552849] Unrelaxed Cell Energy: -2250.667582028896 Energy of Unrelaxed Cell With Vacancy: -2250.667582028896 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:03 -2245.564177* 0.1374 FIRE: 1 14:03:03 -2245.570305* 0.1229 FIRE: 2 14:03:03 -2245.580023* 0.0954 FIRE: 3 14:03:03 -2245.589411* 0.0585 FIRE: 4 14:03:03 -2245.595017* 0.0265 FIRE: 5 14:03:03 -2245.595838* 0.0454 FIRE: 6 14:03:03 -2245.596017* 0.0441 FIRE: 7 14:03:03 -2245.596354* 0.0416 FIRE: 8 14:03:03 -2245.596810* 0.0380 FIRE: 9 14:03:03 -2245.597333* 0.0334 FIRE: 10 14:03:03 -2245.597865* 0.0279 FIRE: 11 14:03:03 -2245.598350* 0.0218 FIRE: 12 14:03:03 -2245.598744* 0.0152 FIRE: 13 14:03:03 -2245.599041* 0.0077 FIRE: 14 14:03:03 -2245.599205* 0.0099 FIRE: 15 14:03:03 -2245.599248* 0.0138 FIRE: 16 14:03:03 -2245.599258* 0.0136 FIRE: 17 14:03:03 -2245.599277* 0.0133 FIRE: 18 14:03:03 -2245.599304* 0.0127 FIRE: 19 14:03:03 -2245.599338* 0.0120 FIRE: 20 14:03:03 -2245.599377* 0.0111 FIRE: 21 14:03:03 -2245.599419* 0.0101 FIRE: 22 14:03:03 -2245.599462* 0.0090 FIRE: 23 14:03:03 -2245.599508* 0.0076 FIRE: 24 14:03:03 -2245.599555* 0.0060 FIRE: 25 14:03:03 -2245.599598* 0.0042 FIRE: 26 14:03:03 -2245.599633* 0.0027 FIRE: 27 14:03:03 -2245.599655* 0.0030 FIRE: 28 14:03:03 -2245.599666* 0.0042 FIRE: 29 14:03:03 -2245.599669* 0.0050 FIRE: 30 14:03:03 -2245.599671* 0.0050 FIRE: 31 14:03:03 -2245.599674* 0.0048 FIRE: 32 14:03:03 -2245.599677* 0.0046 FIRE: 33 14:03:03 -2245.599682* 0.0044 FIRE: 34 14:03:03 -2245.599687* 0.0041 FIRE: 35 14:03:03 -2245.599693* 0.0037 FIRE: 36 14:03:03 -2245.599699* 0.0033 FIRE: 37 14:03:03 -2245.599705* 0.0029 FIRE: 38 14:03:03 -2245.599712* 0.0023 FIRE: 39 14:03:03 -2245.599717* 0.0016 FIRE: 40 14:03:03 -2245.599721* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563489 Iterations: 309 Function evaluations: 579 Current VFE: 0.5634887011710816 Energy of Supercell: -2250.667582028896 Unrelaxed Cell Volume: 5143.95975475603 Current Relaxed Cell Volume: 5140.511377489553 Current Relaxation Volume: 3.4483772664771095 Current Cell: [[1.72584614e+01 0.00000000e+00 0.00000000e+00] [4.34265997e-05 1.72584637e+01 0.00000000e+00] [6.26259165e-05 3.70546234e-05 1.72584630e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:08 -2245.602758* 0.0029 FIRE: 1 14:03:08 -2245.602760* 0.0026 FIRE: 2 14:03:08 -2245.602762* 0.0021 FIRE: 3 14:03:08 -2245.602765* 0.0014 FIRE: 4 14:03:08 -2245.602767* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563479 Iterations: 302 Function evaluations: 566 Current VFE: 0.5634794013781175 Energy of Supercell: -2250.667582028896 Unrelaxed Cell Volume: 5143.95975475603 Current Relaxed Cell Volume: 5140.507517427581 Current Relaxation Volume: 3.452237328448973 Current Cell: [[1.72584585e+01 0.00000000e+00 0.00000000e+00] [9.46538289e-08 1.72584578e+01 0.00000000e+00] [1.62663409e-06 8.36986487e-07 1.72584588e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:13 -2245.602767* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563479 Iterations: 113 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:15 -2245.602767* 0.0007 FIRE: 1 14:03:15 -2245.602768* 0.0006 FIRE: 2 14:03:15 -2245.602768* 0.0006 FIRE: 3 14:03:15 -2245.602769* 0.0005 FIRE: 4 14:03:15 -2245.602770* 0.0003 FIRE: 5 14:03:15 -2245.602770* 0.0002 FIRE: 6 14:03:15 -2245.602771* 0.0002 FIRE: 7 14:03:15 -2245.602771* 0.0001 FIRE: 8 14:03:15 -2245.602771* 0.0002 FIRE: 9 14:03:15 -2245.602771* 0.0002 FIRE: 10 14:03:15 -2245.602771* 0.0002 FIRE: 11 14:03:15 -2245.602771* 0.0002 FIRE: 12 14:03:15 -2245.602771* 0.0002 FIRE: 13 14:03:15 -2245.602771* 0.0001 FIRE: 14 14:03:15 -2245.602771* 0.0001 FIRE: 15 14:03:15 -2245.602771* 0.0001 FIRE: 16 14:03:15 -2245.602771* 0.0001 FIRE: 17 14:03:15 -2245.602771* 0.0000 FIRE: 18 14:03:15 -2245.602771* 0.0000 FIRE: 19 14:03:15 -2245.602771* 0.0000 FIRE: 20 14:03:15 -2245.602771* 0.0000 Optimization terminated successfully. Current function value: 0.563476 Iterations: 185 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5634758446353771 Vacancy Formation Energy (unrelaxed): 0.6020702364007775 Unrelaxed Cell Volume: 5143.95975475603 Relaxed Cell Volume: 5140.507517427581 Relaxation Volume: 3.452237328448973 Relaxed Cell Vector: [17.25845743910389, 9.664253074373719e-08, 17.258457978538416, 1.6672504066577361e-06, 8.448688059796567e-07, 17.258456914044014] Unrelaxed Cell Vector: [17.26232096552849, 0.0, 17.26232096552849, 0.0, 0.0, 17.26232096552849] Relaxed Cell: [[1.72584574e+01 0.00000000e+00 0.00000000e+00] [9.66425307e-08 1.72584580e+01 0.00000000e+00] [1.66725041e-06 8.44868806e-07 1.72584569e+01]] Unrelaxed Cell: [[17.26232097 0. 0. ] [ 0. 17.26232097 0. ] [ 0. 0. 17.26232097]] Supercell Size: 6 Unrelaxed Cell: [[20.71478516 0. 0. ] [ 0. 20.71478516 0. ] [ 0. 0. 20.71478516]] Unrelaxed Cell Vector: [20.71478515863419, 0.0, 20.71478515863419, 0.0, 0.0, 20.71478515863419] Unrelaxed Cell Energy: -3889.1535817464937 Energy of Unrelaxed Cell With Vacancy: -3889.1535817464937 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:19 -3884.050176* 0.1374 FIRE: 1 14:03:19 -3884.056305* 0.1229 FIRE: 2 14:03:19 -3884.066027* 0.0954 FIRE: 3 14:03:19 -3884.075434* 0.0586 FIRE: 4 14:03:19 -3884.081093* 0.0266 FIRE: 5 14:03:19 -3884.082032* 0.0455 FIRE: 6 14:03:19 -3884.082218* 0.0442 FIRE: 7 14:03:19 -3884.082569* 0.0418 FIRE: 8 14:03:19 -3884.083045* 0.0382 FIRE: 9 14:03:19 -3884.083593* 0.0336 FIRE: 10 14:03:19 -3884.084156* 0.0281 FIRE: 11 14:03:19 -3884.084678* 0.0220 FIRE: 12 14:03:19 -3884.085114* 0.0155 FIRE: 13 14:03:19 -3884.085465* 0.0081 FIRE: 14 14:03:19 -3884.085697* 0.0102 FIRE: 15 14:03:19 -3884.085821* 0.0142 FIRE: 16 14:03:19 -3884.085895* 0.0164 FIRE: 17 14:03:19 -3884.085985* 0.0161 FIRE: 18 14:03:19 -3884.086123* 0.0167 FIRE: 19 14:03:19 -3884.086260* 0.0144 FIRE: 20 14:03:19 -3884.086281* 0.0091 FIRE: 21 14:03:19 -3884.086291* 0.0089 FIRE: 22 14:03:19 -3884.086309* 0.0084 FIRE: 23 14:03:19 -3884.086335* 0.0078 FIRE: 24 14:03:19 -3884.086366* 0.0071 FIRE: 25 14:03:19 -3884.086399* 0.0061 FIRE: 26 14:03:19 -3884.086433* 0.0051 FIRE: 27 14:03:19 -3884.086464* 0.0040 FIRE: 28 14:03:19 -3884.086495* 0.0027 FIRE: 29 14:03:19 -3884.086521* 0.0021 FIRE: 30 14:03:19 -3884.086540* 0.0020 FIRE: 31 14:03:19 -3884.086551* 0.0017 FIRE: 32 14:03:19 -3884.086553* 0.0024 FIRE: 33 14:03:19 -3884.086554* 0.0023 FIRE: 34 14:03:19 -3884.086555* 0.0023 FIRE: 35 14:03:19 -3884.086556* 0.0021 FIRE: 36 14:03:19 -3884.086558* 0.0019 FIRE: 37 14:03:19 -3884.086560* 0.0017 FIRE: 38 14:03:19 -3884.086562* 0.0015 FIRE: 39 14:03:19 -3884.086563* 0.0012 FIRE: 40 14:03:19 -3884.086565* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563922 Iterations: 294 Function evaluations: 561 Current VFE: 0.5639224096785256 Energy of Supercell: -3889.1535817464937 Unrelaxed Cell Volume: 8888.762456218426 Current Relaxed Cell Volume: 8885.315055406112 Current Relaxation Volume: 3.4474008123142994 Current Cell: [[2.07121060e+01 0.00000000e+00 0.00000000e+00] [2.65630609e-05 2.07121072e+01 0.00000000e+00] [2.88926298e-05 2.56435332e-05 2.07121073e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:27 -3884.088324* 0.0021 FIRE: 1 14:03:27 -3884.088325* 0.0019 FIRE: 2 14:03:27 -3884.088327* 0.0015 FIRE: 3 14:03:27 -3884.088328* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563918 Iterations: 235 Function evaluations: 457 Current VFE: 0.5639184440515237 Energy of Supercell: -3889.1535817464937 Unrelaxed Cell Volume: 8888.762456218426 Current Relaxed Cell Volume: 8885.313192376003 Current Relaxation Volume: 3.449263842423534 Current Cell: [[ 2.07121055e+01 0.00000000e+00 0.00000000e+00] [-3.82972758e-06 2.07121053e+01 0.00000000e+00] [ 6.89456178e-07 3.50097213e-06 2.07121053e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:34 -3884.088328* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563918 Iterations: 117 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:38 -3884.088328* 0.0010 FIRE: 1 14:03:38 -3884.088328* 0.0009 FIRE: 2 14:03:38 -3884.088329* 0.0007 FIRE: 3 14:03:38 -3884.088329* 0.0005 FIRE: 4 14:03:38 -3884.088330* 0.0002 FIRE: 5 14:03:38 -3884.088330* 0.0001 FIRE: 6 14:03:38 -3884.088330* 0.0003 FIRE: 7 14:03:38 -3884.088330* 0.0004 FIRE: 8 14:03:38 -3884.088330* 0.0004 FIRE: 9 14:03:38 -3884.088330* 0.0004 FIRE: 10 14:03:38 -3884.088330* 0.0003 FIRE: 11 14:03:38 -3884.088330* 0.0003 FIRE: 12 14:03:38 -3884.088330* 0.0003 FIRE: 13 14:03:38 -3884.088331* 0.0002 FIRE: 14 14:03:38 -3884.088331* 0.0002 FIRE: 15 14:03:38 -3884.088331* 0.0001 FIRE: 16 14:03:38 -3884.088331* 0.0000 FIRE: 17 14:03:38 -3884.088331* 0.0001 FIRE: 18 14:03:38 -3884.088331* 0.0001 FIRE: 19 14:03:38 -3884.088331* 0.0001 FIRE: 20 14:03:38 -3884.088331* 0.0000 Optimization terminated successfully. Current function value: 0.563916 Iterations: 187 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.5639160231858114 Vacancy Formation Energy (unrelaxed): 0.6020702364317003 Unrelaxed Cell Volume: 8888.762456218426 Relaxed Cell Volume: 8885.313192376003 Relaxation Volume: 3.449263842423534 Relaxed Cell Vector: [20.712103891185457, -3.873917147594347e-06, 20.712103586481163, 6.990158186656887e-07, 3.5274516348086414e-06, 20.71210396981956] Unrelaxed Cell Vector: [20.71478515863419, 0.0, 20.71478515863419, 0.0, 0.0, 20.71478515863419] Relaxed Cell: [[ 2.07121039e+01 0.00000000e+00 0.00000000e+00] [-3.87391715e-06 2.07121036e+01 0.00000000e+00] [ 6.99015819e-07 3.52745163e-06 2.07121040e+01]] Unrelaxed Cell: [[20.71478516 0. 0. ] [ 0. 20.71478516 0. ] [ 0. 0. 20.71478516]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6020702363953205, 0.6020702364007775, 0.6020702364317003] Formation Energy By Size: [0.5623916592348905, 0.5634758446353771, 0.5639160231858114] Relaxation Volume By Size: [3.4573965077029243, 3.452237328448973, 3.449263842423534] [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: [0.60207024 0.60207024] Fitting Results: (array([ 6.02070236e-01, -7.15653292e-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: [0.56239166 0.56347584] Fitting Results: (array([ 0.56461335, -0.14218825]), 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: [3.45739651 3.45223733] Fitting Results: (array([3.44682442, 0.67661367]), 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: [0.60207024 0.60207024] Fitting Results: (array([ 6.02070236e-01, -9.17490085e-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: [0.56347584 0.56391602] Fitting Results: (array([ 0.56452066, -0.13060243]), 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: [3.45223733 3.44926384] Fitting Results: (array([3.44517938, 0.88224311]), 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: [0.60207024 0.60207024 0.60207024] Fitting Results: (array([ 6.02070236e-01, -2.86683334e-09]), array([2.48218616e-22]), 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: [0.56239166 0.56347584 0.56391602] Fitting Results: (array([ 0.56457259, -0.139242 ]), array([4.6561381e-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: [3.45739651 3.45223733 3.44926384] Fitting Results: (array([3.44610091, 0.72890481]), array([1.46670473e-07]), 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: [0.60207024 0.60207024 0.60207024] Fitting Results: (array([ 6.02070237e-01, -4.58631105e-08, 1.49267970e-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: [0.56239166 0.56347584 0.56391602] Fitting Results: (array([ 0.56444578, -0.08035403, -0.20443835]), 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: [3.45739651 3.45223733 3.44926384] Fitting Results: (array([ 3.44385028, 1.77407022, -3.62844711]), 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: [0.60207024 0.60207024 0.60207024] Fitting Results: (array([ 6.02070237e-01, -2.55605010e-08, 2.88535909e-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: [0.56239166 0.56347584 0.56391602] Fitting Results: (array([ 0.56446759, -0.10816061, -0.3951806 ]), 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: [3.45739651 3.45223733 3.44926384] Fitting Results: (array([ 3.44423736, 1.28054877, -7.01381072]), 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: [0.60207024 0.60207024 0.60207024] Fitting Results: (array([ 6.02070237e-01, -1.88914475e-08, 7.69345194e-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: [0.56239166 0.56347584 0.56391602] Fitting Results: (array([ 0.56448164, -0.11729459, -1.05370004]), 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: [3.45739651 3.45223733 3.44926384] Fitting Results: (array([ 3.44448674, 1.11843557, -18.70145587]), 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: [[0.6020702364065023, 0.6020702364741768], [0.6020702364362664], [0.6020702365288538], [0.6020702365129303], [0.6020702365026709]] Formation Energy Fits By Size: [[0.56461335062933, 0.5645206640517927], [0.564572586051587], [0.5644457782076894], [0.5644675872917946], [0.5644816381244081]] Relaxation Volume Fits By Size: [[3.446824419067777, 3.445179383597381], [3.44610091434784], [3.443850282091498], [3.4442373577380807], [3.4444867370835284]] [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" 0.6020702364741768 "source-unit" "eV" "source-std-uncert-value" 2.420865712955588e-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" [ "fcc" ] } "host-a" { "source-value" 3.452464193105698 "source-unit" "angstrom" } "host-b" { "source-value" 3.452464193105698 "source-unit" "angstrom" } "host-c" { "source-value" 3.452464193105698 "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" 4.501335164057235 "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" 3.452464193105698 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.452464193105698 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.452464193105698 "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" 0.5645206640517927 "source-unit" "eV" "source-std-uncert-value" 7.492496404979245e-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" 3.452464193105698 "source-unit" "angstrom" } "host-b" { "source-value" 3.452464193105698 "source-unit" "angstrom" } "host-c" { "source-value" 3.452464193105698 "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" 4.501335164057235 "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" 3.452464193105698 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.452464193105698 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.452464193105698 "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" 3.445179383597381 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0024019165902142343 } "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" 3.452464193105698 "source-unit" "angstrom" } "host-b" { "source-value" 3.452464193105698 "source-unit" "angstrom" } "host-c" { "source-value" 3.452464193105698 "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" ] } } ]