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 Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 [3.523999765515327] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09599906 0. 0. ] [ 0. 14.09599906 0. ] [ 0. 0. 14.09599906]] Unrelaxed Cell Vector: [14.095999062061308, 0.0, 14.095999062061308, 0.0, 0.0, 14.095999062061308] Unrelaxed Cell Energy: -1136.6400017745418 Energy of Unrelaxed Cell With Vacancy: -1136.6400017745418 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:11 -1130.639852* 0.1568 FIRE: 1 14:23:11 -1130.643116* 0.1422 FIRE: 2 14:23:11 -1130.648499* 0.1143 FIRE: 3 14:23:11 -1130.654193* 0.0764 FIRE: 4 14:23:11 -1130.658484* 0.0330 FIRE: 5 14:23:11 -1130.660520* 0.0290 FIRE: 6 14:23:11 -1130.660701* 0.0422 FIRE: 7 14:23:11 -1130.660827* 0.0408 FIRE: 8 14:23:11 -1130.661065* 0.0379 FIRE: 9 14:23:11 -1130.661386* 0.0337 FIRE: 10 14:23:11 -1130.661753* 0.0284 FIRE: 11 14:23:11 -1130.662125* 0.0221 FIRE: 12 14:23:11 -1130.662461* 0.0150 FIRE: 13 14:23:11 -1130.662730* 0.0097 FIRE: 14 14:23:11 -1130.662926* 0.0095 FIRE: 15 14:23:11 -1130.663023* 0.0091 FIRE: 16 14:23:11 -1130.663028* 0.0162 FIRE: 17 14:23:11 -1130.663035* 0.0160 FIRE: 18 14:23:11 -1130.663048* 0.0156 FIRE: 19 14:23:11 -1130.663066* 0.0150 FIRE: 20 14:23:11 -1130.663088* 0.0141 FIRE: 21 14:23:11 -1130.663114* 0.0131 FIRE: 22 14:23:11 -1130.663142* 0.0120 FIRE: 23 14:23:11 -1130.663171* 0.0107 FIRE: 24 14:23:11 -1130.663201* 0.0091 FIRE: 25 14:23:12 -1130.663232* 0.0072 FIRE: 26 14:23:12 -1130.663261* 0.0051 FIRE: 27 14:23:12 -1130.663285* 0.0027 FIRE: 28 14:23:12 -1130.663303* 0.0035 FIRE: 29 14:23:12 -1130.663315* 0.0042 FIRE: 30 14:23:12 -1130.663326* 0.0045 FIRE: 31 14:23:12 -1130.663338* 0.0050 FIRE: 32 14:23:12 -1130.663355* 0.0054 FIRE: 33 14:23:12 -1130.663372* 0.0047 FIRE: 34 14:23:12 -1130.663382* 0.0031 FIRE: 35 14:23:12 -1130.663376* 0.0018 FIRE: 36 14:23:12 -1130.663377* 0.0018 FIRE: 37 14:23:12 -1130.663378* 0.0017 FIRE: 38 14:23:12 -1130.663379* 0.0015 FIRE: 39 14:23:12 -1130.663381* 0.0013 FIRE: 40 14:23:12 -1130.663383* 0.0011 FIRE: 41 14:23:13 -1130.663385* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535543 Iterations: 435 Function evaluations: 771 Current VFE: 1.5355426257610816 Energy of Supercell: -1136.6400017745418 Unrelaxed Cell Volume: 2800.835397638617 Current Relaxed Cell Volume: 2798.561738423657 Current Relaxation Volume: 2.2736592149599346 Current Cell: [[ 1.40921838e+01 0.00000000e+00 0.00000000e+00] [-3.55140857e-07 1.40921841e+01 0.00000000e+00] [ 3.55160035e-07 1.29967335e-07 1.40921834e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:02 -1130.664459* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535543 Iterations: 109 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:31 -1130.664459* 0.0008 FIRE: 1 14:25:31 -1130.664460* 0.0007 FIRE: 2 14:25:31 -1130.664461* 0.0007 FIRE: 3 14:25:31 -1130.664462* 0.0007 FIRE: 4 14:25:31 -1130.664463* 0.0007 FIRE: 5 14:25:31 -1130.664463* 0.0006 FIRE: 6 14:25:31 -1130.664464* 0.0006 FIRE: 7 14:25:31 -1130.664464* 0.0005 FIRE: 8 14:25:31 -1130.664465* 0.0003 FIRE: 9 14:25:31 -1130.664465* 0.0003 FIRE: 10 14:25:31 -1130.664465* 0.0003 FIRE: 11 14:25:31 -1130.664465* 0.0003 FIRE: 12 14:25:31 -1130.664465* 0.0003 FIRE: 13 14:25:31 -1130.664465* 0.0002 FIRE: 14 14:25:31 -1130.664465* 0.0002 FIRE: 15 14:25:31 -1130.664465* 0.0002 FIRE: 16 14:25:31 -1130.664465* 0.0001 FIRE: 17 14:25:31 -1130.664465* 0.0001 FIRE: 18 14:25:31 -1130.664465* 0.0001 FIRE: 19 14:25:31 -1130.664465* 0.0001 FIRE: 20 14:25:32 -1130.664465* 0.0001 Optimization terminated successfully. Current function value: 1.535537 Iterations: 187 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5355369226226685 Vacancy Formation Energy (unrelaxed): 1.5601496822430363 Unrelaxed Cell Volume: 2800.835397638617 Relaxed Cell Volume: 2798.561738423657 Relaxation Volume: 2.2736592149599346 Relaxed Cell Vector: [14.092185206388283, -3.55540019619042e-07, 14.092185494753771, 3.5399983395425297e-07, 1.3226311315045678e-07, 14.092185574321944] Unrelaxed Cell Vector: [14.095999062061308, 0.0, 14.095999062061308, 0.0, 0.0, 14.095999062061308] Relaxed Cell: [[ 1.40921852e+01 0.00000000e+00 0.00000000e+00] [-3.55540020e-07 1.40921855e+01 0.00000000e+00] [ 3.53999834e-07 1.32263113e-07 1.40921856e+01]] Unrelaxed Cell: [[14.09599906 0. 0. ] [ 0. 14.09599906 0. ] [ 0. 0. 14.09599906]] Supercell Size: 5 Unrelaxed Cell: [[17.61999883 0. 0. ] [ 0. 17.61999883 0. ] [ 0. 0. 17.61999883]] Unrelaxed Cell Vector: [17.619998827576634, 0.0, 17.619998827576634, 0.0, 0.0, 17.619998827576634] Unrelaxed Cell Energy: -2220.0000034654763 Energy of Unrelaxed Cell With Vacancy: -2220.0000034654763 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:10 -2213.999854* 0.1568 FIRE: 1 14:26:10 -2214.003118* 0.1422 FIRE: 2 14:26:10 -2214.008503* 0.1143 FIRE: 3 14:26:10 -2214.014199* 0.0764 FIRE: 4 14:26:10 -2214.018491* 0.0330 FIRE: 5 14:26:10 -2214.020526* 0.0291 FIRE: 6 14:26:10 -2214.020707* 0.0422 FIRE: 7 14:26:10 -2214.020834* 0.0408 FIRE: 8 14:26:10 -2214.021073* 0.0379 FIRE: 9 14:26:10 -2214.021397* 0.0337 FIRE: 10 14:26:10 -2214.021767* 0.0284 FIRE: 11 14:26:10 -2214.022144* 0.0221 FIRE: 12 14:26:10 -2214.022488* 0.0150 FIRE: 13 14:26:10 -2214.022766* 0.0097 FIRE: 14 14:26:10 -2214.022977* 0.0095 FIRE: 15 14:26:10 -2214.023095* 0.0090 FIRE: 16 14:26:11 -2214.023131* 0.0162 FIRE: 17 14:26:11 -2214.023138* 0.0160 FIRE: 18 14:26:11 -2214.023153* 0.0156 FIRE: 19 14:26:11 -2214.023173* 0.0150 FIRE: 20 14:26:11 -2214.023199* 0.0142 FIRE: 21 14:26:11 -2214.023229* 0.0132 FIRE: 22 14:26:11 -2214.023262* 0.0121 FIRE: 23 14:26:11 -2214.023296* 0.0108 FIRE: 24 14:26:11 -2214.023334* 0.0092 FIRE: 25 14:26:11 -2214.023374* 0.0074 FIRE: 26 14:26:11 -2214.023414* 0.0053 FIRE: 27 14:26:11 -2214.023452* 0.0030 FIRE: 28 14:26:12 -2214.023486* 0.0037 FIRE: 29 14:26:12 -2214.023518* 0.0045 FIRE: 30 14:26:12 -2214.023551* 0.0048 FIRE: 31 14:26:12 -2214.023587* 0.0047 FIRE: 32 14:26:12 -2214.023628* 0.0048 FIRE: 33 14:26:12 -2214.023670* 0.0041 FIRE: 34 14:26:12 -2214.023703* 0.0022 FIRE: 35 14:26:12 -2214.023713* 0.0016 FIRE: 36 14:26:12 -2214.023714* 0.0015 FIRE: 37 14:26:13 -2214.023715* 0.0014 FIRE: 38 14:26:13 -2214.023716* 0.0012 FIRE: 39 14:26:13 -2214.023718* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535736 Iterations: 418 Function evaluations: 735 Current VFE: 1.5357364683345622 Energy of Supercell: -2220.0000034654763 Unrelaxed Cell Volume: 5470.381636012928 Current Relaxed Cell Volume: 5468.113078665713 Current Relaxation Volume: 2.2685573472144824 Current Cell: [[ 1.76175632e+01 0.00000000e+00 0.00000000e+00] [-1.91102208e-07 1.76175628e+01 0.00000000e+00] [-1.66661305e-07 -8.30036854e-08 1.76175625e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:40 -2214.024267* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535736 Iterations: 114 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:55 -2214.024267* 0.0010 FIRE: 1 14:27:55 -2214.024268* 0.0008 FIRE: 2 14:27:55 -2214.024269* 0.0005 FIRE: 3 14:27:55 -2214.024271* 0.0003 FIRE: 4 14:27:55 -2214.024271* 0.0003 FIRE: 5 14:27:55 -2214.024272* 0.0005 FIRE: 6 14:27:55 -2214.024272* 0.0006 FIRE: 7 14:27:55 -2214.024273* 0.0005 FIRE: 8 14:27:55 -2214.024274* 0.0004 FIRE: 9 14:27:55 -2214.024274* 0.0002 FIRE: 10 14:27:55 -2214.024274* 0.0002 FIRE: 11 14:27:56 -2214.024274* 0.0001 FIRE: 12 14:27:56 -2214.024274* 0.0001 FIRE: 13 14:27:56 -2214.024274* 0.0001 FIRE: 14 14:27:56 -2214.024274* 0.0001 FIRE: 15 14:27:56 -2214.024274* 0.0001 FIRE: 16 14:27:56 -2214.024274* 0.0001 FIRE: 17 14:27:56 -2214.024274* 0.0001 FIRE: 18 14:27:56 -2214.024274* 0.0001 FIRE: 19 14:27:56 -2214.024274* 0.0001 FIRE: 20 14:27:56 -2214.024274* 0.0001 Optimization terminated successfully. Current function value: 1.535729 Iterations: 155 Function evaluations: 390 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.53572935612101 Vacancy Formation Energy (unrelaxed): 1.5601496822291665 Unrelaxed Cell Volume: 5470.381636012928 Relaxed Cell Volume: 5468.113078665713 Relaxation Volume: 2.2685573472144824 Relaxed Cell Vector: [17.617562937203957, -1.9333420888723905e-07, 17.617562349909804, -1.6512991227356511e-07, -8.598671668430166e-08, 17.61756263156314] Unrelaxed Cell Vector: [17.619998827576634, 0.0, 17.619998827576634, 0.0, 0.0, 17.619998827576634] Relaxed Cell: [[ 1.76175629e+01 0.00000000e+00 0.00000000e+00] [-1.93334209e-07 1.76175623e+01 0.00000000e+00] [-1.65129912e-07 -8.59867167e-08 1.76175626e+01]] Unrelaxed Cell: [[17.61999883 0. 0. ] [ 0. 17.61999883 0. ] [ 0. 0. 17.61999883]] Supercell Size: 6 Unrelaxed Cell: [[21.14399859 0. 0. ] [ 0. 21.14399859 0. ] [ 0. 0. 21.14399859]] Unrelaxed Cell Vector: [21.14399859309196, 0.0, 21.14399859309196, 0.0, 0.0, 21.14399859309196] Unrelaxed Cell Energy: -3836.1600059859143 Energy of Unrelaxed Cell With Vacancy: -3836.1600059859143 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:28 -3830.159856* 0.1568 FIRE: 1 14:28:28 -3830.163121* 0.1422 FIRE: 2 14:28:28 -3830.168506* 0.1143 FIRE: 3 14:28:28 -3830.174202* 0.0764 FIRE: 4 14:28:28 -3830.178495* 0.0330 FIRE: 5 14:28:28 -3830.180530* 0.0291 FIRE: 6 14:28:29 -3830.180713* 0.0422 FIRE: 7 14:28:29 -3830.180840* 0.0408 FIRE: 8 14:28:29 -3830.181080* 0.0379 FIRE: 9 14:28:29 -3830.181404* 0.0337 FIRE: 10 14:28:29 -3830.181775* 0.0284 FIRE: 11 14:28:29 -3830.182152* 0.0221 FIRE: 12 14:28:29 -3830.182497* 0.0150 FIRE: 13 14:28:29 -3830.182776* 0.0097 FIRE: 14 14:28:30 -3830.182989* 0.0095 FIRE: 15 14:28:30 -3830.183109* 0.0090 FIRE: 16 14:28:30 -3830.183149* 0.0162 FIRE: 17 14:28:30 -3830.183156* 0.0160 FIRE: 18 14:28:30 -3830.183171* 0.0156 FIRE: 19 14:28:30 -3830.183192* 0.0150 FIRE: 20 14:28:30 -3830.183218* 0.0142 FIRE: 21 14:28:31 -3830.183249* 0.0132 FIRE: 22 14:28:31 -3830.183283* 0.0121 FIRE: 23 14:28:31 -3830.183318* 0.0108 FIRE: 24 14:28:31 -3830.183357* 0.0092 FIRE: 25 14:28:31 -3830.183399* 0.0074 FIRE: 26 14:28:31 -3830.183441* 0.0053 FIRE: 27 14:28:31 -3830.183482* 0.0031 FIRE: 28 14:28:31 -3830.183520* 0.0037 FIRE: 29 14:28:32 -3830.183557* 0.0045 FIRE: 30 14:28:32 -3830.183596* 0.0049 FIRE: 31 14:28:32 -3830.183641* 0.0048 FIRE: 32 14:28:32 -3830.183693* 0.0048 FIRE: 33 14:28:32 -3830.183749* 0.0041 FIRE: 34 14:28:32 -3830.183799* 0.0022 FIRE: 35 14:28:32 -3830.183828* 0.0014 FIRE: 36 14:28:32 -3830.183834* 0.0028 FIRE: 37 14:28:32 -3830.183835* 0.0026 FIRE: 38 14:28:33 -3830.183838* 0.0024 FIRE: 39 14:28:33 -3830.183842* 0.0020 FIRE: 40 14:28:33 -3830.183846* 0.0016 FIRE: 41 14:28:33 -3830.183850* 0.0011 FIRE: 42 14:28:33 -3830.183852* 0.0007 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535835 Iterations: 396 Function evaluations: 714 Current VFE: 1.535835480204696 Energy of Supercell: -3836.1600059859143 Unrelaxed Cell Volume: 9452.81946703033 Current Relaxed Cell Volume: 9450.553494399554 Current Relaxation Volume: 2.26597263077565 Current Cell: [[ 2.11423089e+01 0.00000000e+00 0.00000000e+00] [-4.41768761e-06 2.11423070e+01 0.00000000e+00] [-2.37540590e-06 1.69549122e-06 2.11423110e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:47 -3830.184170* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535835 Iterations: 121 Function evaluations: 311 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:05 -3830.184170* 0.0006 FIRE: 1 14:30:05 -3830.184171* 0.0006 FIRE: 2 14:30:05 -3830.184172* 0.0005 FIRE: 3 14:30:05 -3830.184174* 0.0005 FIRE: 4 14:30:05 -3830.184176* 0.0004 FIRE: 5 14:30:05 -3830.184177* 0.0004 FIRE: 6 14:30:05 -3830.184179* 0.0005 FIRE: 7 14:30:05 -3830.184180* 0.0004 FIRE: 8 14:30:05 -3830.184181* 0.0002 FIRE: 9 14:30:05 -3830.184182* 0.0002 FIRE: 10 14:30:05 -3830.184182* 0.0004 FIRE: 11 14:30:05 -3830.184182* 0.0004 FIRE: 12 14:30:05 -3830.184182* 0.0003 FIRE: 13 14:30:05 -3830.184182* 0.0003 FIRE: 14 14:30:05 -3830.184182* 0.0002 FIRE: 15 14:30:05 -3830.184182* 0.0002 FIRE: 16 14:30:05 -3830.184183* 0.0001 FIRE: 17 14:30:05 -3830.184183* 0.0001 FIRE: 18 14:30:06 -3830.184183* 0.0001 FIRE: 19 14:30:06 -3830.184183* 0.0001 FIRE: 20 14:30:06 -3830.184183* 0.0001 Optimization terminated successfully. Current function value: 1.535823 Iterations: 193 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5358230409256066 Vacancy Formation Energy (unrelaxed): 1.560149682239171 Unrelaxed Cell Volume: 9452.81946703033 Relaxed Cell Volume: 9450.553494399554 Relaxation Volume: 2.26597263077565 Relaxed Cell Vector: [21.14230928799465, -4.330364373027877e-06, 21.142307104546994, -2.45681817679497e-06, 1.7456862767198618e-06, 21.14230795841528] Unrelaxed Cell Vector: [21.14399859309196, 0.0, 21.14399859309196, 0.0, 0.0, 21.14399859309196] Relaxed Cell: [[ 2.11423093e+01 0.00000000e+00 0.00000000e+00] [-4.33036437e-06 2.11423071e+01 0.00000000e+00] [-2.45681818e-06 1.74568628e-06 2.11423080e+01]] Unrelaxed Cell: [[21.14399859 0. 0. ] [ 0. 21.14399859 0. ] [ 0. 0. 21.14399859]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5601496822430363, 1.5601496822291665, 1.560149682239171] Formation Energy By Size: [1.5355369226226685, 1.53572935612101, 1.5358230409256066] Relaxation Volume By Size: [2.2736592149599346, 2.2685573472144824, 2.26597263077565] [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: [1.56014968 1.56014968] Fitting Results: (array([1.56014968e+00, 1.81900101e-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: [1.53553692 1.53572936] Fitting Results: (array([ 1.53593125, -0.02523718]), 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: [2.27365921 2.26855735] Fitting Results: (array([2.26320457, 0.66909741]), 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: [1.56014968 1.56014968] Fitting Results: (array([ 1.56014968e+00, -2.96840645e-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: [1.53572936 1.53582304] Fitting Results: (array([ 1.53595173, -0.02779659]), 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: [2.26855735 2.26597263] Fitting Results: (array([2.2624222 , 0.76689389]), 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: [1.56014968 1.56014968 1.56014968] Fitting Results: (array([1.56014968e+00, 6.01576386e-10]), array([7.94987264e-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: [1.53553692 1.53572936 1.53582304] Fitting Results: (array([ 1.53594026, -0.02588803]), array([2.27222822e-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: [2.27365921 2.26855735 2.26597263] Fitting Results: (array([2.26286047, 0.69396685]), array([3.31755838e-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: [1.56014968 1.56014968 1.56014968] Fitting Results: (array([ 1.56014968e+00, -2.37313176e-08, 8.44752597e-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: [1.53553692 1.53572936 1.53582304] Fitting Results: (array([ 1.53596827, -0.03889691, 0.04516223]), 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: [2.27365921 2.26855735 2.26597263] Fitting Results: (array([ 2.26179008, 1.19104305, -1.72567393]), 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: [1.56014968 1.56014968 1.56014968] Fitting Results: (array([ 1.56014968e+00, -1.22414567e-08, 1.63291200e-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: [1.53553692 1.53572936 1.53582304] Fitting Results: (array([ 1.53596345, -0.03275419, 0.08729888]), 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: [2.27365921 2.26855735 2.26597263] Fitting Results: (array([ 2.26197417, 0.95632636, -3.33573838]), 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: [1.56014968 1.56014968 1.56014968] Fitting Results: (array([ 1.56014968e+00, -8.46723754e-09, 4.35395720e-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: [1.53553692 1.53572936 1.53582304] Fitting Results: (array([ 1.53596035, -0.03073641, 0.23277163]), 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: [2.27365921 2.26855735 2.26597263] Fitting Results: (array([ 2.26209278, 0.87922601, -8.89433242]), 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: [[1.5601496822146135, 1.5601496822529137], [1.5601496822314584], [1.5601496822838572], [1.5601496822748453], [1.5601496822690386]] Formation Energy Fits By Size: [[1.5359312535618919, 1.535951728844009], [1.5359402588165023], [1.535968271787175], [1.5359634539682248], [1.5359603500154249]] Relaxation Volume Fits By Size: [[2.263204567940563, 2.262422196106924], [2.262860472190308], [2.261790081115506], [2.2619741726374363], [2.2620927763874956]] [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" 1.5601496822529137 "source-unit" "eV" "source-std-uncert-value" 1.243927908948746e-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" 3.523999765515327 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999765515327 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999765515327 "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" 4.440000006932446 "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" 3.523999765515327 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.523999765515327 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.523999765515327 "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" 1.535951728844009 "source-unit" "eV" "source-std-uncert-value" 2.069793788904207e-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" 3.523999765515327 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999765515327 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999765515327 "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" 4.440000006932446 "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" 3.523999765515327 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.523999765515327 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.523999765515327 "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" 2.262422196106924 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0012885505071977118 } "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" 3.523999765515327 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999765515327 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999765515327 "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" ] } } ]