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: Pd fcc EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pd__MO_066802556726_001 [3.878984525799751] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.5159381 0. 0. ] [ 0. 15.5159381 0. ] [ 0. 0. 15.5159381]] Unrelaxed Cell Vector: [15.515938103199003, 0.0, 15.515938103199003, 0.0, 0.0, 15.515938103199003] Unrelaxed Cell Energy: -998.4516157199355 Energy of Unrelaxed Cell With Vacancy: -998.4516157199355 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:28 -993.609414* 0.0660 FIRE: 1 13:53:28 -993.610231* 0.0628 FIRE: 2 13:53:28 -993.611708* 0.0565 FIRE: 3 13:53:28 -993.613562* 0.0473 FIRE: 4 13:53:28 -993.615459* 0.0358 FIRE: 5 13:53:28 -993.617079* 0.0226 FIRE: 6 13:53:28 -993.618203* 0.0106 FIRE: 7 13:53:28 -993.618760* 0.0105 FIRE: 8 13:53:28 -993.618841* 0.0167 FIRE: 9 13:53:28 -993.618865* 0.0164 FIRE: 10 13:53:28 -993.618911* 0.0157 FIRE: 11 13:53:28 -993.618976* 0.0146 FIRE: 12 13:53:28 -993.619053* 0.0132 FIRE: 13 13:53:28 -993.619138* 0.0116 FIRE: 14 13:53:28 -993.619223* 0.0097 FIRE: 15 13:53:28 -993.619302* 0.0076 FIRE: 16 13:53:28 -993.619376* 0.0051 FIRE: 17 13:53:28 -993.619434* 0.0023 FIRE: 18 13:53:28 -993.619466* 0.0017 FIRE: 19 13:53:28 -993.619465* 0.0039 FIRE: 20 13:53:28 -993.619465* 0.0039 FIRE: 21 13:53:28 -993.619466* 0.0038 FIRE: 22 13:53:28 -993.619468* 0.0037 FIRE: 23 13:53:28 -993.619471* 0.0035 FIRE: 24 13:53:28 -993.619473* 0.0033 FIRE: 25 13:53:28 -993.619476* 0.0031 FIRE: 26 13:53:28 -993.619479* 0.0028 FIRE: 27 13:53:28 -993.619482* 0.0025 FIRE: 28 13:53:28 -993.619486* 0.0021 FIRE: 29 13:53:28 -993.619489* 0.0016 FIRE: 30 13:53:28 -993.619491* 0.0010 FIRE: 31 13:53:28 -993.619493* 0.0007 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930819 Iterations: 607 Function evaluations: 1033 Current VFE: 0.9308186285118154 Energy of Supercell: -998.4516157199355 Unrelaxed Cell Volume: 3735.3742040050365 Current Relaxed Cell Volume: 3732.663962752746 Current Relaxation Volume: 2.710241252290416 Current Cell: [[ 1.55121846e+01 0.00000000e+00 0.00000000e+00] [-4.04716099e-08 1.55121846e+01 0.00000000e+00] [-8.97465558e-08 -1.81118537e-09 1.55121846e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:33 -993.620595* 0.0023 FIRE: 1 13:53:33 -993.620596* 0.0022 FIRE: 2 13:53:33 -993.620598* 0.0019 FIRE: 3 13:53:33 -993.620599* 0.0014 FIRE: 4 13:53:33 -993.620601* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930813 Iterations: 143 Function evaluations: 325 Current VFE: 0.9308131332280709 Energy of Supercell: -998.4516157199355 Unrelaxed Cell Volume: 3735.3742040050365 Current Relaxed Cell Volume: 3732.6581575435875 Current Relaxation Volume: 2.7160464614489683 Current Cell: [[ 1.55121767e+01 0.00000000e+00 0.00000000e+00] [-4.01303487e-08 1.55121764e+01 0.00000000e+00] [-9.19902258e-08 -1.83448193e-09 1.55121767e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:34 -993.620601* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930813 Iterations: 122 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:35 -993.620601* 0.0009 FIRE: 1 13:53:35 -993.620601* 0.0009 FIRE: 2 13:53:35 -993.620602* 0.0008 FIRE: 3 13:53:35 -993.620602* 0.0007 FIRE: 4 13:53:35 -993.620603* 0.0005 FIRE: 5 13:53:35 -993.620603* 0.0004 FIRE: 6 13:53:36 -993.620604* 0.0002 FIRE: 7 13:53:36 -993.620604* 0.0002 FIRE: 8 13:53:36 -993.620605* 0.0001 FIRE: 9 13:53:36 -993.620605* 0.0002 FIRE: 10 13:53:36 -993.620605* 0.0002 FIRE: 11 13:53:36 -993.620605* 0.0002 FIRE: 12 13:53:36 -993.620605* 0.0002 FIRE: 13 13:53:36 -993.620605* 0.0002 FIRE: 14 13:53:36 -993.620605* 0.0002 FIRE: 15 13:53:36 -993.620605* 0.0001 FIRE: 16 13:53:36 -993.620605* 0.0001 FIRE: 17 13:53:36 -993.620605* 0.0001 FIRE: 18 13:53:36 -993.620605* 0.0000 FIRE: 19 13:53:36 -993.620605* 0.0000 FIRE: 20 13:53:36 -993.620605* 0.0000 Optimization terminated successfully. Current function value: 0.930809 Iterations: 187 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.930809407385027 Vacancy Formation Energy (unrelaxed): 0.9420002101084037 Unrelaxed Cell Volume: 3735.3742040050365 Relaxed Cell Volume: 3732.6581575435875 Relaxation Volume: 2.7160464614489683 Relaxed Cell Vector: [15.512168887646288, -4.0656426078314364e-08, 15.512168670028089, -9.421282453856786e-08, -1.877254258176308e-09, 15.512168763896387] Unrelaxed Cell Vector: [15.515938103199003, 0.0, 15.515938103199003, 0.0, 0.0, 15.515938103199003] Relaxed Cell: [[ 1.55121689e+01 0.00000000e+00 0.00000000e+00] [-4.06564261e-08 1.55121687e+01 0.00000000e+00] [-9.42128245e-08 -1.87725426e-09 1.55121688e+01]] Unrelaxed Cell: [[15.5159381 0. 0. ] [ 0. 15.5159381 0. ] [ 0. 0. 15.5159381]] Supercell Size: 5 Unrelaxed Cell: [[19.39492263 0. 0. ] [ 0. 19.39492263 0. ] [ 0. 0. 19.39492263]] Unrelaxed Cell Vector: [19.394922628998753, 0.0, 19.394922628998753, 0.0, 0.0, 19.394922628998753] Unrelaxed Cell Energy: -1950.1008119530034 Energy of Unrelaxed Cell With Vacancy: -1950.1008119530034 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:38 -1945.258610* 0.0660 FIRE: 1 13:53:38 -1945.259427* 0.0628 FIRE: 2 13:53:38 -1945.260904* 0.0565 FIRE: 3 13:53:38 -1945.262759* 0.0473 FIRE: 4 13:53:38 -1945.264656* 0.0358 FIRE: 5 13:53:38 -1945.266279* 0.0226 FIRE: 6 13:53:38 -1945.267409* 0.0106 FIRE: 7 13:53:38 -1945.267986* 0.0106 FIRE: 8 13:53:38 -1945.268114* 0.0167 FIRE: 9 13:53:38 -1945.268141* 0.0163 FIRE: 10 13:53:38 -1945.268193* 0.0156 FIRE: 11 13:53:38 -1945.268266* 0.0146 FIRE: 12 13:53:38 -1945.268355* 0.0132 FIRE: 13 13:53:38 -1945.268454* 0.0115 FIRE: 14 13:53:38 -1945.268556* 0.0096 FIRE: 15 13:53:38 -1945.268653* 0.0075 FIRE: 16 13:53:38 -1945.268750* 0.0050 FIRE: 17 13:53:38 -1945.268835* 0.0029 FIRE: 18 13:53:38 -1945.268899* 0.0024 FIRE: 19 13:53:38 -1945.268937* 0.0039 FIRE: 20 13:53:38 -1945.268950* 0.0065 FIRE: 21 13:53:38 -1945.268952* 0.0064 FIRE: 22 13:53:38 -1945.268956* 0.0063 FIRE: 23 13:53:38 -1945.268961* 0.0060 FIRE: 24 13:53:38 -1945.268969* 0.0057 FIRE: 25 13:53:38 -1945.268977* 0.0053 FIRE: 26 13:53:38 -1945.268986* 0.0049 FIRE: 27 13:53:38 -1945.268996* 0.0044 FIRE: 28 13:53:38 -1945.269006* 0.0038 FIRE: 29 13:53:38 -1945.269017* 0.0031 FIRE: 30 13:53:38 -1945.269028* 0.0022 FIRE: 31 13:53:38 -1945.269037* 0.0012 FIRE: 32 13:53:38 -1945.269044* 0.0014 FIRE: 33 13:53:38 -1945.269050* 0.0015 FIRE: 34 13:53:38 -1945.269053* 0.0016 FIRE: 35 13:53:38 -1945.269056* 0.0022 FIRE: 36 13:53:38 -1945.269059* 0.0024 FIRE: 37 13:53:38 -1945.269063* 0.0023 FIRE: 38 13:53:38 -1945.269065* 0.0017 FIRE: 39 13:53:38 -1945.269065* 0.0016 FIRE: 40 13:53:38 -1945.269066* 0.0015 FIRE: 41 13:53:38 -1945.269066* 0.0014 FIRE: 42 13:53:38 -1945.269067* 0.0012 FIRE: 43 13:53:38 -1945.269068* 0.0011 FIRE: 44 13:53:38 -1945.269069* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930972 Iterations: 452 Function evaluations: 799 Current VFE: 0.9309717516475757 Energy of Supercell: -1950.1008119530034 Unrelaxed Cell Volume: 7295.652742197342 Current Relaxed Cell Volume: 7292.933854996041 Current Relaxation Volume: 2.718887201301186 Current Cell: [[ 1.93925129e+01 0.00000000e+00 0.00000000e+00] [-1.60701700e-07 1.93925131e+01 0.00000000e+00] [ 1.39580848e-08 -2.86506639e-08 1.93925130e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:44 -1945.269639* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930972 Iterations: 101 Function evaluations: 252 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:46 -1945.269639* 0.0004 FIRE: 1 13:53:46 -1945.269639* 0.0004 FIRE: 2 13:53:46 -1945.269639* 0.0003 FIRE: 3 13:53:46 -1945.269639* 0.0002 FIRE: 4 13:53:46 -1945.269639* 0.0002 FIRE: 5 13:53:46 -1945.269640* 0.0001 FIRE: 6 13:53:46 -1945.269640* 0.0002 FIRE: 7 13:53:46 -1945.269640* 0.0002 FIRE: 8 13:53:46 -1945.269640* 0.0001 FIRE: 9 13:53:46 -1945.269640* 0.0001 FIRE: 10 13:53:46 -1945.269640* 0.0001 FIRE: 11 13:53:46 -1945.269640* 0.0001 FIRE: 12 13:53:46 -1945.269640* 0.0001 FIRE: 13 13:53:46 -1945.269640* 0.0001 FIRE: 14 13:53:46 -1945.269640* 0.0001 FIRE: 15 13:53:46 -1945.269640* 0.0001 FIRE: 16 13:53:46 -1945.269640* 0.0001 FIRE: 17 13:53:46 -1945.269640* 0.0000 FIRE: 18 13:53:46 -1945.269640* 0.0000 FIRE: 19 13:53:46 -1945.269640* 0.0000 FIRE: 20 13:53:46 -1945.269640* 0.0000 Optimization terminated successfully. Current function value: 0.930970 Iterations: 156 Function evaluations: 395 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9309703193880523 Vacancy Formation Energy (unrelaxed): 0.9420002101078353 Unrelaxed Cell Volume: 7295.652742197342 Relaxed Cell Volume: 7292.933854996041 Relaxation Volume: 2.718887201301186 Relaxed Cell Vector: [19.392513054212987, -1.556440977757055e-07, 19.39251349780549, 1.4278339980812189e-08, -2.9489725062613307e-08, 19.392513226938313] Unrelaxed Cell Vector: [19.394922628998753, 0.0, 19.394922628998753, 0.0, 0.0, 19.394922628998753] Relaxed Cell: [[ 1.93925131e+01 0.00000000e+00 0.00000000e+00] [-1.55644098e-07 1.93925135e+01 0.00000000e+00] [ 1.42783400e-08 -2.94897251e-08 1.93925132e+01]] Unrelaxed Cell: [[19.39492263 0. 0. ] [ 0. 19.39492263 0. ] [ 0. 0. 19.39492263]] Supercell Size: 6 Unrelaxed Cell: [[23.27390715 0. 0. ] [ 0. 23.27390715 0. ] [ 0. 0. 23.27390715]] Unrelaxed Cell Vector: [23.273907154798504, 0.0, 23.273907154798504, 0.0, 0.0, 23.273907154798504] Unrelaxed Cell Energy: -3369.774203054794 Energy of Unrelaxed Cell With Vacancy: -3369.774203054794 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:50 -3364.932001* 0.0660 FIRE: 1 13:53:50 -3364.932819* 0.0628 FIRE: 2 13:53:50 -3364.934295* 0.0565 FIRE: 3 13:53:50 -3364.936150* 0.0473 FIRE: 4 13:53:50 -3364.938047* 0.0358 FIRE: 5 13:53:50 -3364.939670* 0.0226 FIRE: 6 13:53:50 -3364.940800* 0.0106 FIRE: 7 13:53:50 -3364.941378* 0.0106 FIRE: 8 13:53:50 -3364.941509* 0.0167 FIRE: 9 13:53:50 -3364.941536* 0.0163 FIRE: 10 13:53:50 -3364.941589* 0.0156 FIRE: 11 13:53:50 -3364.941663* 0.0146 FIRE: 12 13:53:50 -3364.941754* 0.0132 FIRE: 13 13:53:50 -3364.941855* 0.0115 FIRE: 14 13:53:50 -3364.941960* 0.0096 FIRE: 15 13:53:50 -3364.942061* 0.0075 FIRE: 16 13:53:50 -3364.942162* 0.0051 FIRE: 17 13:53:50 -3364.942255* 0.0030 FIRE: 18 13:53:50 -3364.942329* 0.0025 FIRE: 19 13:53:50 -3364.942380* 0.0039 FIRE: 20 13:53:50 -3364.942411* 0.0065 FIRE: 21 13:53:50 -3364.942433* 0.0083 FIRE: 22 13:53:50 -3364.942458* 0.0089 FIRE: 23 13:53:50 -3364.942495* 0.0083 FIRE: 24 13:53:50 -3364.942539* 0.0062 FIRE: 25 13:53:50 -3364.942573* 0.0028 FIRE: 26 13:53:50 -3364.942573* 0.0021 FIRE: 27 13:53:50 -3364.942576* 0.0020 FIRE: 28 13:53:50 -3364.942581* 0.0018 FIRE: 29 13:53:50 -3364.942588* 0.0015 FIRE: 30 13:53:50 -3364.942595* 0.0012 FIRE: 31 13:53:50 -3364.942603* 0.0010 FIRE: 32 13:53:50 -3364.942609* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.931063 Iterations: 423 Function evaluations: 738 Current VFE: 0.931062628430027 Energy of Supercell: -3369.774203054794 Unrelaxed Cell Volume: 12606.887938516997 Current Relaxed Cell Volume: 12604.16972819859 Current Relaxation Volume: 2.7182103184059088 Current Cell: [[ 2.32722341e+01 0.00000000e+00 0.00000000e+00] [-2.96567240e-07 2.32722343e+01 0.00000000e+00] [ 5.07478503e-07 -2.69099098e-07 2.32722345e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:59 -3364.942939* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.931063 Iterations: 103 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:02 -3364.942939* 0.0008 FIRE: 1 13:54:02 -3364.942940* 0.0008 FIRE: 2 13:54:02 -3364.942941* 0.0007 FIRE: 3 13:54:02 -3364.942944* 0.0007 FIRE: 4 13:54:02 -3364.942946* 0.0006 FIRE: 5 13:54:02 -3364.942949* 0.0005 FIRE: 6 13:54:02 -3364.942952* 0.0004 FIRE: 7 13:54:02 -3364.942954* 0.0004 FIRE: 8 13:54:02 -3364.942956* 0.0004 FIRE: 9 13:54:02 -3364.942958* 0.0004 FIRE: 10 13:54:02 -3364.942959* 0.0004 FIRE: 11 13:54:02 -3364.942960* 0.0002 FIRE: 12 13:54:02 -3364.942960* 0.0002 FIRE: 13 13:54:02 -3364.942960* 0.0002 FIRE: 14 13:54:02 -3364.942960* 0.0002 FIRE: 15 13:54:02 -3364.942960* 0.0002 FIRE: 16 13:54:02 -3364.942960* 0.0002 FIRE: 17 13:54:02 -3364.942960* 0.0002 FIRE: 18 13:54:02 -3364.942960* 0.0001 FIRE: 19 13:54:02 -3364.942960* 0.0001 FIRE: 20 13:54:02 -3364.942960* 0.0001 Optimization terminated successfully. Current function value: 0.931041 Iterations: 182 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9310409499776142 Vacancy Formation Energy (unrelaxed): 0.9420002101096543 Unrelaxed Cell Volume: 12606.887938516997 Relaxed Cell Volume: 12604.16972819859 Relaxation Volume: 2.7182103184059088 Relaxed Cell Vector: [23.272235182409442, -2.9983187731647473e-07, 23.27223503522756, 5.058649097392744e-07, -2.7520775706819076e-07, 23.27223562090765] Unrelaxed Cell Vector: [23.273907154798504, 0.0, 23.273907154798504, 0.0, 0.0, 23.273907154798504] Relaxed Cell: [[ 2.32722352e+01 0.00000000e+00 0.00000000e+00] [-2.99831877e-07 2.32722350e+01 0.00000000e+00] [ 5.05864910e-07 -2.75207757e-07 2.32722356e+01]] Unrelaxed Cell: [[23.27390715 0. 0. ] [ 0. 23.27390715 0. ] [ 0. 0. 23.27390715]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9420002101084037, 0.9420002101078353, 0.9420002101096543] Formation Energy By Size: [0.930809407385027, 0.9309703193880523, 0.9310409499776142] Relaxation Volume By Size: [2.7160464614489683, 2.718887201301186, 2.7182103184059088] [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: [0.94200021 0.94200021] Fitting Results: (array([9.4200021e-01, 7.4540779e-11]), 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: [0.93080941 0.93097032] Fitting Results: (array([ 0.93113915, -0.02110321]), 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: [2.71604646 2.7188872 ] Fitting Results: (array([ 2.72186765, -0.37255605]), 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: [0.94200021 0.94200021] Fitting Results: (array([ 9.42000210e-01, -5.39735674e-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: [0.93097032 0.93104095] Fitting Results: (array([ 0.93113797, -0.02095633]), 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: [2.7188872 2.71821032] Fitting Results: (array([2.71728053, 0.20083339]), 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: [0.94200021 0.94200021 0.94200021] Fitting Results: (array([ 9.42000210e-01, -8.16794364e-11]), array([1.3086144e-24]), 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: [0.93080941 0.93097032 0.93104095] Fitting Results: (array([ 0.93113863, -0.02106586]), array([7.48385724e-14]), 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: [2.71604646 2.7188872 2.71821032] Fitting Results: (array([ 2.71985019, -0.2267443 ]), array([1.14043754e-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: [0.94200021 0.94200021 0.94200021] Fitting Results: (array([ 9.42000210e-01, -3.20358330e-09, 1.08381535e-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: [0.93080941 0.93097032 0.93104095] Fitting Results: (array([ 0.93113702, -0.02031928, -0.00259186]), 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: [2.71604646 2.7188872 2.71821032] Fitting Results: (array([ 2.71357439, 2.68765753, -10.11777931]), 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: [0.94200021 0.94200021 0.94200021] Fitting Results: (array([ 9.42000210e-01, -1.72943718e-09, 2.09502178e-08]), 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: [0.93080941 0.93097032 0.93104095] Fitting Results: (array([ 0.9311373 , -0.02067181, -0.00501009]), 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: [2.71604646 2.7188872 2.71821032] Fitting Results: (array([ 2.71465373, 1.31149275, -19.55773001]), 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: [0.94200021 0.94200021 0.94200021] Fitting Results: (array([ 9.42000210e-01, -1.24520587e-09, 5.58611558e-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: [0.93080941 0.93097032 0.93104095] Fitting Results: (array([ 0.93113748, -0.02078761, -0.01335878]), 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: [2.71604646 2.7188872 2.71821032] Fitting Results: (array([ 2.71534912, 0.8594466 , -52.14825998]), 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: [[0.9420002101072383, 0.9420002101121531], [0.9420002101093999], [0.9420002101161231], [0.942000210114967], [0.9420002101142216]] Formation Energy Fits By Size: [[0.931139145096144, 0.9311379700182214], [0.9311386282839301], [0.9311370206175157], [0.9311372971124939], [0.9311374752485693]] Relaxation Volume Fits By Size: [[2.721867649670724, 2.7172805342090993], [2.71985018576365], [2.713574387942092], [2.71465373286517], [2.7153491171726256]] [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" 0.9420002101121531 "source-unit" "eV" "source-std-uncert-value" 2.1678452412743717e-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" 3.878984525799751 "source-unit" "angstrom" } "host-b" { "source-value" 3.878984525799751 "source-unit" "angstrom" } "host-c" { "source-value" 3.878984525799751 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.90020162390596 "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" 3.878984525799751 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.878984525799751 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.878984525799751 "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" [ "Pd" ] } } { "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" 0.9311379700182214 "source-unit" "eV" "source-std-uncert-value" 2.169923180003378e-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" 3.878984525799751 "source-unit" "angstrom" } "host-b" { "source-value" 3.878984525799751 "source-unit" "angstrom" } "host-c" { "source-value" 3.878984525799751 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.90020162390596 "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" 3.878984525799751 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.878984525799751 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.878984525799751 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.7172805342090993 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0040240300184904475 } "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" 3.878984525799751 "source-unit" "angstrom" } "host-b" { "source-value" 3.878984525799751 "source-unit" "angstrom" } "host-c" { "source-value" 3.878984525799751 "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" [ "Pd" ] } } ]