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_NiPd__SM_559286646876_000 [3.523999392986298] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09599757 0. 0. ] [ 0. 14.09599757 0. ] [ 0. 0. 14.09599757]] Unrelaxed Cell Vector: [14.095997571945192, 0.0, 14.095997571945192, 0.0, 0.0, 14.095997571945192] Unrelaxed Cell Energy: -1136.6400007124696 Energy of Unrelaxed Cell With Vacancy: -1136.6400007124696 ========== 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 14:23:12 -1130.648499* 0.1143 FIRE: 3 14:23:12 -1130.654193* 0.0764 FIRE: 4 14:23:12 -1130.658484* 0.0330 FIRE: 5 14:23:12 -1130.660520* 0.0290 FIRE: 6 14:23:12 -1130.660701* 0.0422 FIRE: 7 14:23:12 -1130.660828* 0.0408 FIRE: 8 14:23:12 -1130.661065* 0.0379 FIRE: 9 14:23:12 -1130.661386* 0.0337 FIRE: 10 14:23:12 -1130.661753* 0.0284 FIRE: 11 14:23:12 -1130.662125* 0.0221 FIRE: 12 14:23:12 -1130.662461* 0.0150 FIRE: 13 14:23:12 -1130.662730* 0.0097 FIRE: 14 14:23:12 -1130.662927* 0.0095 FIRE: 15 14:23:12 -1130.663023* 0.0091 FIRE: 16 14:23:12 -1130.663029* 0.0162 FIRE: 17 14:23:12 -1130.663036* 0.0160 FIRE: 18 14:23:12 -1130.663048* 0.0156 FIRE: 19 14:23:12 -1130.663066* 0.0150 FIRE: 20 14:23:12 -1130.663089* 0.0141 FIRE: 21 14:23:12 -1130.663115* 0.0131 FIRE: 22 14:23:12 -1130.663143* 0.0120 FIRE: 23 14:23:12 -1130.663171* 0.0107 FIRE: 24 14:23:12 -1130.663202* 0.0091 FIRE: 25 14:23:12 -1130.663233* 0.0072 FIRE: 26 14:23:12 -1130.663262* 0.0051 FIRE: 27 14:23:12 -1130.663286* 0.0027 FIRE: 28 14:23:12 -1130.663303* 0.0035 FIRE: 29 14:23:13 -1130.663316* 0.0042 FIRE: 30 14:23:13 -1130.663327* 0.0045 FIRE: 31 14:23:13 -1130.663339* 0.0050 FIRE: 32 14:23:13 -1130.663355* 0.0054 FIRE: 33 14:23:13 -1130.663373* 0.0047 FIRE: 34 14:23:13 -1130.663383* 0.0031 FIRE: 35 14:23:13 -1130.663377* 0.0018 FIRE: 36 14:23:13 -1130.663377* 0.0018 FIRE: 37 14:23:13 -1130.663379* 0.0017 FIRE: 38 14:23:13 -1130.663380* 0.0015 FIRE: 39 14:23:13 -1130.663382* 0.0013 FIRE: 40 14:23:13 -1130.663384* 0.0011 FIRE: 41 14:23:13 -1130.663386* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535542 Iterations: 322 Function evaluations: 603 Current VFE: 1.5355418983274376 Energy of Supercell: -1136.6400007124696 Unrelaxed Cell Volume: 2800.8345093930575 Current Relaxed Cell Volume: 2798.561529490878 Current Relaxation Volume: 2.272979902179486 Current Cell: [[1.40921841e+01 0.00000000e+00 0.00000000e+00] [4.46588471e-05 1.40921836e+01 0.00000000e+00] [4.17045915e-05 3.34862067e-05 1.40921825e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:17 -1130.664459* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535542 Iterations: 208 Function evaluations: 421 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:07 -1130.664459* 0.0008 FIRE: 1 14:26:08 -1130.664459* 0.0007 FIRE: 2 14:26:08 -1130.664460* 0.0007 FIRE: 3 14:26:08 -1130.664461* 0.0007 FIRE: 4 14:26:08 -1130.664462* 0.0007 FIRE: 5 14:26:08 -1130.664463* 0.0006 FIRE: 6 14:26:09 -1130.664464* 0.0006 FIRE: 7 14:26:09 -1130.664464* 0.0005 FIRE: 8 14:26:09 -1130.664464* 0.0003 FIRE: 9 14:26:09 -1130.664464* 0.0003 FIRE: 10 14:26:09 -1130.664464* 0.0003 FIRE: 11 14:26:09 -1130.664464* 0.0003 FIRE: 12 14:26:10 -1130.664464* 0.0003 FIRE: 13 14:26:10 -1130.664464* 0.0002 FIRE: 14 14:26:10 -1130.664464* 0.0002 FIRE: 15 14:26:10 -1130.664464* 0.0002 FIRE: 16 14:26:10 -1130.664464* 0.0001 FIRE: 17 14:26:10 -1130.664465* 0.0001 FIRE: 18 14:26:11 -1130.664465* 0.0001 FIRE: 19 14:26:11 -1130.664465* 0.0001 FIRE: 20 14:26:11 -1130.664465* 0.0001 Optimization terminated successfully. Current function value: 1.535536 Iterations: 273 Function evaluations: 577 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5355361566441843 Vacancy Formation Energy (unrelaxed): 1.5601490031219782 Unrelaxed Cell Volume: 2800.8345093930575 Relaxed Cell Volume: 2798.561529490878 Relaxation Volume: 2.272979902179486 Relaxed Cell Vector: [14.092186218957814, -5.157610016238171e-07, 14.092185608404487, -2.1820223186071944e-07, 1.7462787608925763e-07, 14.092184937022383] Unrelaxed Cell Vector: [14.095997571945192, 0.0, 14.095997571945192, 0.0, 0.0, 14.095997571945192] Relaxed Cell: [[ 1.40921862e+01 0.00000000e+00 0.00000000e+00] [-5.15761002e-07 1.40921856e+01 0.00000000e+00] [-2.18202232e-07 1.74627876e-07 1.40921849e+01]] Unrelaxed Cell: [[14.09599757 0. 0. ] [ 0. 14.09599757 0. ] [ 0. 0. 14.09599757]] Supercell Size: 5 Unrelaxed Cell: [[17.61999696 0. 0. ] [ 0. 17.61999696 0. ] [ 0. 0. 17.61999696]] Unrelaxed Cell Vector: [17.61999696493149, 0.0, 17.61999696493149, 0.0, 0.0, 17.61999696493149] Unrelaxed Cell Energy: -2220.0000013916915 Energy of Unrelaxed Cell With Vacancy: -2220.0000013916915 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:17 -2213.999852* 0.1568 FIRE: 1 14:27:17 -2214.003117* 0.1422 FIRE: 2 14:27:17 -2214.008502* 0.1143 FIRE: 3 14:27:17 -2214.014198* 0.0764 FIRE: 4 14:27:18 -2214.018490* 0.0330 FIRE: 5 14:27:18 -2214.020525* 0.0291 FIRE: 6 14:27:18 -2214.020706* 0.0422 FIRE: 7 14:27:18 -2214.020833* 0.0408 FIRE: 8 14:27:18 -2214.021072* 0.0379 FIRE: 9 14:27:18 -2214.021396* 0.0337 FIRE: 10 14:27:18 -2214.021767* 0.0284 FIRE: 11 14:27:18 -2214.022143* 0.0221 FIRE: 12 14:27:19 -2214.022487* 0.0150 FIRE: 13 14:27:19 -2214.022766* 0.0097 FIRE: 14 14:27:19 -2214.022976* 0.0095 FIRE: 15 14:27:19 -2214.023094* 0.0090 FIRE: 16 14:27:19 -2214.023131* 0.0162 FIRE: 17 14:27:19 -2214.023138* 0.0160 FIRE: 18 14:27:20 -2214.023152* 0.0156 FIRE: 19 14:27:20 -2214.023173* 0.0150 FIRE: 20 14:27:20 -2214.023199* 0.0142 FIRE: 21 14:27:20 -2214.023229* 0.0132 FIRE: 22 14:27:20 -2214.023262* 0.0121 FIRE: 23 14:27:21 -2214.023296* 0.0108 FIRE: 24 14:27:21 -2214.023334* 0.0092 FIRE: 25 14:27:21 -2214.023374* 0.0074 FIRE: 26 14:27:21 -2214.023414* 0.0053 FIRE: 27 14:27:21 -2214.023452* 0.0030 FIRE: 28 14:27:21 -2214.023486* 0.0037 FIRE: 29 14:27:21 -2214.023518* 0.0045 FIRE: 30 14:27:22 -2214.023550* 0.0048 FIRE: 31 14:27:22 -2214.023586* 0.0047 FIRE: 32 14:27:22 -2214.023628* 0.0048 FIRE: 33 14:27:22 -2214.023670* 0.0041 FIRE: 34 14:27:22 -2214.023703* 0.0022 FIRE: 35 14:27:23 -2214.023713* 0.0016 FIRE: 36 14:27:23 -2214.023714* 0.0015 FIRE: 37 14:27:23 -2214.023715* 0.0014 FIRE: 38 14:27:23 -2214.023716* 0.0012 FIRE: 39 14:27:23 -2214.023717* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535735 Iterations: 446 Function evaluations: 790 Current VFE: 1.5357351611860395 Energy of Supercell: -2220.0000013916915 Unrelaxed Cell Volume: 5470.379901158314 Current Relaxed Cell Volume: 5468.112381345664 Current Relaxation Volume: 2.26751981264988 Current Cell: [[ 1.76175626e+01 0.00000000e+00 0.00000000e+00] [ 2.67187986e-07 1.76175620e+01 0.00000000e+00] [-1.95433060e-07 -8.73786932e-08 1.76175617e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:29 -2214.024266* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535735 Iterations: 103 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:45 -2214.024266* 0.0010 FIRE: 1 14:28:45 -2214.024267* 0.0008 FIRE: 2 14:28:45 -2214.024269* 0.0005 FIRE: 3 14:28:46 -2214.024270* 0.0003 FIRE: 4 14:28:46 -2214.024271* 0.0003 FIRE: 5 14:28:46 -2214.024271* 0.0005 FIRE: 6 14:28:46 -2214.024272* 0.0006 FIRE: 7 14:28:46 -2214.024272* 0.0005 FIRE: 8 14:28:46 -2214.024273* 0.0003 FIRE: 9 14:28:46 -2214.024273* 0.0002 FIRE: 10 14:28:46 -2214.024273* 0.0002 FIRE: 11 14:28:47 -2214.024273* 0.0001 FIRE: 12 14:28:47 -2214.024273* 0.0001 FIRE: 13 14:28:47 -2214.024273* 0.0001 FIRE: 14 14:28:47 -2214.024273* 0.0001 FIRE: 15 14:28:47 -2214.024273* 0.0001 FIRE: 16 14:28:47 -2214.024273* 0.0001 FIRE: 17 14:28:47 -2214.024273* 0.0001 FIRE: 18 14:28:48 -2214.024273* 0.0001 FIRE: 19 14:28:48 -2214.024273* 0.0001 FIRE: 20 14:28:48 -2214.024273* 0.0001 Optimization terminated successfully. Current function value: 1.535728 Iterations: 166 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5357280427265323 Vacancy Formation Energy (unrelaxed): 1.560149003124934 Unrelaxed Cell Volume: 5470.379901158314 Relaxed Cell Volume: 5468.112381345664 Relaxation Volume: 2.26751981264988 Relaxed Cell Vector: [17.61756157014691, 2.732368843184129e-07, 17.61756134066964, -1.9779023567197964e-07, -8.823130888911211e-08, 17.617562515591263] Unrelaxed Cell Vector: [17.61999696493149, 0.0, 17.61999696493149, 0.0, 0.0, 17.61999696493149] Relaxed Cell: [[ 1.76175616e+01 0.00000000e+00 0.00000000e+00] [ 2.73236884e-07 1.76175613e+01 0.00000000e+00] [-1.97790236e-07 -8.82313089e-08 1.76175625e+01]] Unrelaxed Cell: [[17.61999696 0. 0. ] [ 0. 17.61999696 0. ] [ 0. 0. 17.61999696]] Supercell Size: 6 Unrelaxed Cell: [[21.14399636 0. 0. ] [ 0. 21.14399636 0. ] [ 0. 0. 21.14399636]] Unrelaxed Cell Vector: [21.14399635791779, 0.0, 21.14399635791779, 0.0, 0.0, 21.14399635791779] Unrelaxed Cell Energy: -3836.160002404996 Energy of Unrelaxed Cell With Vacancy: -3836.160002404996 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:32 -3830.159853* 0.1568 FIRE: 1 14:29:32 -3830.163118* 0.1422 FIRE: 2 14:29:32 -3830.168503* 0.1143 FIRE: 3 14:29:33 -3830.174199* 0.0764 FIRE: 4 14:29:33 -3830.178492* 0.0330 FIRE: 5 14:29:33 -3830.180528* 0.0291 FIRE: 6 14:29:33 -3830.180711* 0.0422 FIRE: 7 14:29:33 -3830.180838* 0.0408 FIRE: 8 14:29:33 -3830.181078* 0.0379 FIRE: 9 14:29:33 -3830.181401* 0.0337 FIRE: 10 14:29:33 -3830.181773* 0.0284 FIRE: 11 14:29:33 -3830.182150* 0.0221 FIRE: 12 14:29:34 -3830.182495* 0.0150 FIRE: 13 14:29:34 -3830.182774* 0.0097 FIRE: 14 14:29:34 -3830.182987* 0.0096 FIRE: 15 14:29:34 -3830.183107* 0.0090 FIRE: 16 14:29:34 -3830.183147* 0.0162 FIRE: 17 14:29:34 -3830.183154* 0.0160 FIRE: 18 14:29:34 -3830.183169* 0.0156 FIRE: 19 14:29:34 -3830.183190* 0.0150 FIRE: 20 14:29:35 -3830.183216* 0.0142 FIRE: 21 14:29:35 -3830.183247* 0.0132 FIRE: 22 14:29:35 -3830.183281* 0.0121 FIRE: 23 14:29:35 -3830.183316* 0.0108 FIRE: 24 14:29:35 -3830.183355* 0.0092 FIRE: 25 14:29:35 -3830.183397* 0.0074 FIRE: 26 14:29:35 -3830.183439* 0.0053 FIRE: 27 14:29:35 -3830.183480* 0.0031 FIRE: 28 14:29:35 -3830.183518* 0.0037 FIRE: 29 14:29:36 -3830.183555* 0.0045 FIRE: 30 14:29:36 -3830.183594* 0.0049 FIRE: 31 14:29:36 -3830.183639* 0.0048 FIRE: 32 14:29:36 -3830.183691* 0.0048 FIRE: 33 14:29:36 -3830.183748* 0.0041 FIRE: 34 14:29:36 -3830.183797* 0.0022 FIRE: 35 14:29:36 -3830.183826* 0.0014 FIRE: 36 14:29:36 -3830.183832* 0.0028 FIRE: 37 14:29:37 -3830.183834* 0.0026 FIRE: 38 14:29:37 -3830.183837* 0.0024 FIRE: 39 14:29:37 -3830.183840* 0.0021 FIRE: 40 14:29:37 -3830.183844* 0.0016 FIRE: 41 14:29:37 -3830.183848* 0.0011 FIRE: 42 14:29:37 -3830.183851* 0.0007 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535834 Iterations: 353 Function evaluations: 657 Current VFE: 1.5358339739605071 Energy of Supercell: -3836.160002404996 Unrelaxed Cell Volume: 9452.816469201576 Current Relaxed Cell Volume: 9450.550850490365 Current Relaxation Volume: 2.265618711211573 Current Cell: [[ 2.11423066e+01 0.00000000e+00 0.00000000e+00] [ 4.40137066e-06 2.11423074e+01 0.00000000e+00] [-5.39522671e-06 -1.84568003e-06 2.11423070e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:36 -3830.184168* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.535834 Iterations: 118 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:47 -3830.184168* 0.0006 FIRE: 1 14:30:47 -3830.184169* 0.0006 FIRE: 2 14:30:47 -3830.184170* 0.0005 FIRE: 3 14:30:47 -3830.184172* 0.0005 FIRE: 4 14:30:47 -3830.184174* 0.0004 FIRE: 5 14:30:47 -3830.184175* 0.0004 FIRE: 6 14:30:47 -3830.184177* 0.0005 FIRE: 7 14:30:47 -3830.184178* 0.0004 FIRE: 8 14:30:47 -3830.184179* 0.0002 FIRE: 9 14:30:47 -3830.184180* 0.0002 FIRE: 10 14:30:47 -3830.184180* 0.0004 FIRE: 11 14:30:47 -3830.184180* 0.0004 FIRE: 12 14:30:47 -3830.184180* 0.0003 FIRE: 13 14:30:47 -3830.184180* 0.0003 FIRE: 14 14:30:47 -3830.184180* 0.0002 FIRE: 15 14:30:48 -3830.184180* 0.0002 FIRE: 16 14:30:48 -3830.184181* 0.0001 FIRE: 17 14:30:48 -3830.184181* 0.0001 FIRE: 18 14:30:48 -3830.184181* 0.0001 FIRE: 19 14:30:48 -3830.184181* 0.0001 FIRE: 20 14:30:48 -3830.184181* 0.0001 Optimization terminated successfully. Current function value: 1.535822 Iterations: 172 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5358215162850684 Vacancy Formation Energy (unrelaxed): 1.5601490031253888 Unrelaxed Cell Volume: 9452.816469201576 Relaxed Cell Volume: 9450.550850490365 Relaxation Volume: 2.265618711211573 Relaxed Cell Vector: [21.142306388135403, 4.457247178613879e-06, 21.14230641673332, -5.236927363609194e-06, -1.9220399372663147e-06, 21.142307385542104] Unrelaxed Cell Vector: [21.14399635791779, 0.0, 21.14399635791779, 0.0, 0.0, 21.14399635791779] Relaxed Cell: [[ 2.11423064e+01 0.00000000e+00 0.00000000e+00] [ 4.45724718e-06 2.11423064e+01 0.00000000e+00] [-5.23692736e-06 -1.92203994e-06 2.11423074e+01]] Unrelaxed Cell: [[21.14399636 0. 0. ] [ 0. 21.14399636 0. ] [ 0. 0. 21.14399636]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5601490031219782, 1.560149003124934, 1.5601490031253888] Formation Energy By Size: [1.5355361566441843, 1.5357280427265323, 1.5358215162850684] Relaxation Volume By Size: [2.272979902179486, 2.26751981264988, 2.265618711211573] [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: [1.560149 1.560149] Fitting Results: (array([ 1.56014900e+00, -3.87694445e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.53553616 1.53572804] Fitting Results: (array([ 1.53592937, -0.02516539]), 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: [2.2729799 2.26751981] Fitting Results: (array([2.26179119, 0.71607732]), 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: [1.560149 1.560149] Fitting Results: (array([ 1.56014900e+00, -1.34910626e-10]), 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: [1.53572804 1.53582152] Fitting Results: (array([ 1.53594991, -0.02773391]), 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: [2.26751981 2.26561871] Fitting Results: (array([2.26300731, 0.56406306]), 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: [1.560149 1.560149 1.560149] Fitting Results: (array([ 1.56014900e+00, -3.23389168e-10]), array([2.21563818e-25]), 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: [1.53553616 1.53572804 1.53582152] Fitting Results: (array([ 1.5359384 , -0.02581856]), array([2.28844127e-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: [2.2729799 2.26751981 2.26561871] Fitting Results: (array([2.26232605, 0.67742041]), array([8.01568688e-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: [1.560149 1.560149 1.560149] Fitting Results: (array([ 1.56014900e+00, 9.61196587e-10, -4.45963043e-09]), 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: [1.53553616 1.53572804 1.53582152] Fitting Results: (array([ 1.53596652, -0.03887376, 0.04532307]), 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: [2.2729799 2.26751981 2.26561871] Fitting Results: (array([ 2.26398986, -0.0952318 , 2.68237703]), 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: [1.560149 1.560149 1.560149] Fitting Results: (array([ 1.56014900e+00, 3.54622152e-10, -8.62049322e-09]), 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: [1.53553616 1.53572804 1.53582152] Fitting Results: (array([ 1.53596168, -0.03270916, 0.08760978]), 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: [2.2729799 2.26751981 2.26561871] Fitting Results: (array([2.26370371, 0.26961039, 5.1850514 ]), 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: [1.560149 1.560149 1.560149] Fitting Results: (array([ 1.56014900e+00, 1.55372993e-10, -2.29854754e-08]), 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: [1.53553616 1.53572804 1.53582152] Fitting Results: (array([ 1.53595857, -0.0306842 , 0.2336006 ]), 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: [2.2729799 2.26751981 2.26561871] Fitting Results: (array([ 2.26351936, 0.38945469, 13.82529611]), 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: [[1.5601490031280345, 1.560149003126014], [1.5601490031271459], [1.5601490031243805], [1.5601490031248562], [1.560149003125162]] Formation Energy Fits By Size: [[1.5359293658293225, 1.5359499140303101], [1.5359384031544558], [1.5359665158880624], [1.5359616809113543], [1.5359585659044097]] Relaxation Volume Fits By Size: [[2.2617911941270123, 2.2630073081369764], [2.2623260544640846], [2.263989863827145], [2.2637037130874225], [2.26351935614117]] [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" 1.560149003126014 "source-unit" "eV" "source-std-uncert-value" 1.2457675438781841e-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" 3.523999392986298 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999392986298 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999392986298 "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" 4.440000002783429 "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" 3.523999392986298 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.523999392986298 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.523999392986298 "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" 1.5359499140303101 "source-unit" "eV" "source-std-uncert-value" 2.0756092073563528e-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" 3.523999392986298 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999392986298 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999392986298 "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" 4.440000002783429 "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" 3.523999392986298 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.523999392986298 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.523999392986298 "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" 2.2630073081369764 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0010392925377027337 } "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" 3.523999392986298 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999392986298 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999392986298 "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" ] } } ]