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: Fe bcc EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 [2.865948021411896] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.32974011 0. 0. ] [ 0. 14.32974011 0. ] [ 0. 0. 14.32974011]] Unrelaxed Cell Vector: [14.32974010705948, 0.0, 14.32974010705948, 0.0, 0.0, 14.32974010705948] Unrelaxed Cell Energy: -1072.4995673929882 Energy of Unrelaxed Cell With Vacancy: -1072.4995673929882 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:57 -1066.442302* 0.2558 FIRE: 1 15:57:57 -1066.450681* 0.2385 FIRE: 2 15:57:57 -1066.465535* 0.2053 FIRE: 3 15:57:57 -1066.483658* 0.1714 FIRE: 4 15:57:57 -1066.501493* 0.1310 FIRE: 5 15:57:57 -1066.516096* 0.0867 FIRE: 6 15:57:57 -1066.525843* 0.0613 FIRE: 7 15:57:57 -1066.530483* 0.0504 FIRE: 8 15:57:57 -1066.530571* 0.0650 FIRE: 9 15:57:57 -1066.530760* 0.0633 FIRE: 10 15:57:57 -1066.531121* 0.0601 FIRE: 11 15:57:57 -1066.531623* 0.0554 FIRE: 12 15:57:57 -1066.532221* 0.0494 FIRE: 13 15:57:57 -1066.532865* 0.0423 FIRE: 14 15:57:57 -1066.533501* 0.0343 FIRE: 15 15:57:57 -1066.534079* 0.0257 FIRE: 16 15:57:57 -1066.534601* 0.0158 FIRE: 17 15:57:57 -1066.534993* 0.0081 FIRE: 18 15:57:57 -1066.535189* 0.0072 FIRE: 19 15:57:57 -1066.535170* 0.0129 FIRE: 20 15:57:57 -1066.535177* 0.0127 FIRE: 21 15:57:57 -1066.535191* 0.0122 FIRE: 22 15:57:57 -1066.535210* 0.0115 FIRE: 23 15:57:57 -1066.535234* 0.0106 FIRE: 24 15:57:57 -1066.535260* 0.0095 FIRE: 25 15:57:57 -1066.535289* 0.0083 FIRE: 26 15:57:57 -1066.535317* 0.0069 FIRE: 27 15:57:57 -1066.535345* 0.0052 FIRE: 28 15:57:57 -1066.535372* 0.0033 FIRE: 29 15:57:57 -1066.535394* 0.0025 FIRE: 30 15:57:57 -1066.535406* 0.0021 FIRE: 31 15:57:57 -1066.535408* 0.0031 FIRE: 32 15:57:57 -1066.535408* 0.0031 FIRE: 33 15:57:57 -1066.535409* 0.0030 FIRE: 34 15:57:57 -1066.535409* 0.0029 FIRE: 35 15:57:57 -1066.535410* 0.0027 FIRE: 36 15:57:57 -1066.535411* 0.0025 FIRE: 37 15:57:57 -1066.535412* 0.0023 FIRE: 38 15:57:57 -1066.535414* 0.0021 FIRE: 39 15:57:57 -1066.535415* 0.0018 FIRE: 40 15:57:57 -1066.535416* 0.0015 FIRE: 41 15:57:57 -1066.535418* 0.0013 FIRE: 42 15:57:57 -1066.535419* 0.0010 FIRE: 43 15:57:57 -1066.535420* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673657 Iterations: 471 Function evaluations: 827 Current VFE: 1.6736574275869316 Energy of Supercell: -1072.4995673929882 Unrelaxed Cell Volume: 2942.489633715353 Current Relaxed Cell Volume: 2940.8192043996523 Current Relaxation Volume: 1.6704293157008578 Current Cell: [[ 1.43270277e+01 0.00000000e+00 0.00000000e+00] [-1.85138599e-08 1.43270282e+01 0.00000000e+00] [ 5.49611488e-07 -1.17055129e-06 1.43270280e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:01 -1066.535912* 0.0022 FIRE: 1 15:58:01 -1066.535912* 0.0021 FIRE: 2 15:58:01 -1066.535914* 0.0018 FIRE: 3 15:58:01 -1066.535915* 0.0015 FIRE: 4 15:58:01 -1066.535917* 0.0011 FIRE: 5 15:58:01 -1066.535919* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673650 Iterations: 147 Function evaluations: 336 Current VFE: 1.673650259867145 Energy of Supercell: -1072.4995673929882 Unrelaxed Cell Volume: 2942.489633715353 Current Relaxed Cell Volume: 2940.811276106802 Current Relaxation Volume: 1.6783576085513232 Current Cell: [[ 1.43270149e+01 0.00000000e+00 0.00000000e+00] [-1.83351851e-08 1.43270153e+01 0.00000000e+00] [ 5.60915737e-07 -1.19769208e-06 1.43270151e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:02 -1066.535919* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673650 Iterations: 114 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:03 -1066.535919* 0.0008 FIRE: 1 15:58:03 -1066.535919* 0.0008 FIRE: 2 15:58:03 -1066.535919* 0.0007 FIRE: 3 15:58:03 -1066.535920* 0.0006 FIRE: 4 15:58:03 -1066.535921* 0.0006 FIRE: 5 15:58:03 -1066.535921* 0.0005 FIRE: 6 15:58:03 -1066.535922* 0.0004 FIRE: 7 15:58:03 -1066.535922* 0.0003 FIRE: 8 15:58:03 -1066.535923* 0.0001 FIRE: 9 15:58:03 -1066.535923* 0.0001 FIRE: 10 15:58:03 -1066.535923* 0.0001 FIRE: 11 15:58:03 -1066.535923* 0.0001 FIRE: 12 15:58:03 -1066.535923* 0.0001 FIRE: 13 15:58:03 -1066.535923* 0.0001 FIRE: 14 15:58:03 -1066.535923* 0.0001 FIRE: 15 15:58:03 -1066.535923* 0.0000 FIRE: 16 15:58:03 -1066.535923* 0.0000 FIRE: 17 15:58:03 -1066.535923* 0.0000 FIRE: 18 15:58:03 -1066.535923* 0.0000 FIRE: 19 15:58:03 -1066.535923* 0.0000 FIRE: 20 15:58:03 -1066.535923* 0.0000 Optimization terminated successfully. Current function value: 1.673646 Iterations: 170 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6736464098314627 Vacancy Formation Energy (unrelaxed): 1.7672666620155724 Unrelaxed Cell Volume: 2942.489633715353 Relaxed Cell Volume: 2940.811276106802 Relaxation Volume: 1.6783576085513232 Relaxed Cell Vector: [14.327003977707903, -1.869534956536276e-08, 14.327004049713443, 5.725383607988161e-07, -1.2109201600034216e-06, 14.327003907063986] Unrelaxed Cell Vector: [14.32974010705948, 0.0, 14.32974010705948, 0.0, 0.0, 14.32974010705948] Relaxed Cell: [[ 1.43270040e+01 0.00000000e+00 0.00000000e+00] [-1.86953496e-08 1.43270040e+01 0.00000000e+00] [ 5.72538361e-07 -1.21092016e-06 1.43270039e+01]] Unrelaxed Cell: [[14.32974011 0. 0. ] [ 0. 14.32974011 0. ] [ 0. 0. 14.32974011]] Supercell Size: 6 Unrelaxed Cell: [[17.19568813 0. 0. ] [ 0. 17.19568813 0. ] [ 0. 0. 17.19568813]] Unrelaxed Cell Vector: [17.195688128471378, 0.0, 17.195688128471378, 0.0, 0.0, 17.195688128471378] Unrelaxed Cell Energy: -1853.2792524552783 Energy of Unrelaxed Cell With Vacancy: -1853.2792524552783 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:05 -1847.221988* 0.2558 FIRE: 1 15:58:05 -1847.230366* 0.2385 FIRE: 2 15:58:05 -1847.245221* 0.2053 FIRE: 3 15:58:05 -1847.263343* 0.1714 FIRE: 4 15:58:05 -1847.281179* 0.1310 FIRE: 5 15:58:05 -1847.295783* 0.0867 FIRE: 6 15:58:05 -1847.305534* 0.0613 FIRE: 7 15:58:05 -1847.310177* 0.0504 FIRE: 8 15:58:05 -1847.310263* 0.0649 FIRE: 9 15:58:05 -1847.310452* 0.0632 FIRE: 10 15:58:05 -1847.310812* 0.0600 FIRE: 11 15:58:05 -1847.311313* 0.0553 FIRE: 12 15:58:05 -1847.311911* 0.0494 FIRE: 13 15:58:05 -1847.312556* 0.0423 FIRE: 14 15:58:05 -1847.313195* 0.0343 FIRE: 15 15:58:05 -1847.313779* 0.0257 FIRE: 16 15:58:05 -1847.314314* 0.0159 FIRE: 17 15:58:05 -1847.314728* 0.0082 FIRE: 18 15:58:05 -1847.314961* 0.0074 FIRE: 19 15:58:05 -1847.314997* 0.0127 FIRE: 20 15:58:05 -1847.315005* 0.0125 FIRE: 21 15:58:05 -1847.315020* 0.0120 FIRE: 22 15:58:05 -1847.315042* 0.0113 FIRE: 23 15:58:05 -1847.315070* 0.0104 FIRE: 24 15:58:05 -1847.315101* 0.0093 FIRE: 25 15:58:05 -1847.315134* 0.0081 FIRE: 26 15:58:05 -1847.315168* 0.0067 FIRE: 27 15:58:05 -1847.315204* 0.0050 FIRE: 28 15:58:05 -1847.315239* 0.0039 FIRE: 29 15:58:05 -1847.315269* 0.0029 FIRE: 30 15:58:05 -1847.315293* 0.0017 FIRE: 31 15:58:05 -1847.315306* 0.0032 FIRE: 32 15:58:05 -1847.315312* 0.0047 FIRE: 33 15:58:05 -1847.315312* 0.0047 FIRE: 34 15:58:05 -1847.315314* 0.0045 FIRE: 35 15:58:05 -1847.315316* 0.0043 FIRE: 36 15:58:05 -1847.315319* 0.0041 FIRE: 37 15:58:05 -1847.315322* 0.0038 FIRE: 38 15:58:05 -1847.315325* 0.0034 FIRE: 39 15:58:05 -1847.315329* 0.0030 FIRE: 40 15:58:05 -1847.315333* 0.0025 FIRE: 41 15:58:05 -1847.315337* 0.0022 FIRE: 42 15:58:05 -1847.315342* 0.0019 FIRE: 43 15:58:05 -1847.315346* 0.0014 FIRE: 44 15:58:05 -1847.315350* 0.0011 FIRE: 45 15:58:05 -1847.315353* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673616 Iterations: 351 Function evaluations: 646 Current VFE: 1.6736155597182005 Energy of Supercell: -1853.2792524552783 Unrelaxed Cell Volume: 5084.622087060135 Current Relaxed Cell Volume: 5082.953192023218 Current Relaxation Volume: 1.668895036916183 Current Cell: [[ 1.71938065e+01 0.00000000e+00 0.00000000e+00] [-4.49125667e-07 1.71938065e+01 0.00000000e+00] [ 4.92243815e-07 4.08607907e-07 1.71938067e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:10 -1847.315639* 0.0017 FIRE: 1 15:58:10 -1847.315640* 0.0016 FIRE: 2 15:58:10 -1847.315642* 0.0015 FIRE: 3 15:58:10 -1847.315644* 0.0013 FIRE: 4 15:58:10 -1847.315647* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673607 Iterations: 133 Function evaluations: 304 Current VFE: 1.6736070762954114 Energy of Supercell: -1853.2792524552783 Unrelaxed Cell Volume: 5084.622087060135 Current Relaxed Cell Volume: 5082.949513070091 Current Relaxation Volume: 1.6725739900439294 Current Cell: [[ 1.71938026e+01 0.00000000e+00 0.00000000e+00] [-4.58920614e-07 1.71938016e+01 0.00000000e+00] [ 5.00758994e-07 4.05985170e-07 1.71938031e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:12 -1847.315647* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673607 Iterations: 106 Function evaluations: 257 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:13 -1847.315647* 0.0010 FIRE: 1 15:58:13 -1847.315648* 0.0010 FIRE: 2 15:58:13 -1847.315649* 0.0009 FIRE: 3 15:58:13 -1847.315650* 0.0008 FIRE: 4 15:58:13 -1847.315652* 0.0007 FIRE: 5 15:58:13 -1847.315654* 0.0006 FIRE: 6 15:58:13 -1847.315656* 0.0005 FIRE: 7 15:58:13 -1847.315657* 0.0004 FIRE: 8 15:58:13 -1847.315659* 0.0003 FIRE: 9 15:58:13 -1847.315660* 0.0001 FIRE: 10 15:58:13 -1847.315660* 0.0001 FIRE: 11 15:58:13 -1847.315660* 0.0001 FIRE: 12 15:58:13 -1847.315660* 0.0001 FIRE: 13 15:58:13 -1847.315660* 0.0001 FIRE: 14 15:58:13 -1847.315660* 0.0001 FIRE: 15 15:58:13 -1847.315660* 0.0001 FIRE: 16 15:58:13 -1847.315660* 0.0001 FIRE: 17 15:58:13 -1847.315660* 0.0001 FIRE: 18 15:58:13 -1847.315660* 0.0001 FIRE: 19 15:58:13 -1847.315660* 0.0000 FIRE: 20 15:58:14 -1847.315660* 0.0000 Optimization terminated successfully. Current function value: 1.673594 Iterations: 177 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6735941401918808 Vacancy Formation Energy (unrelaxed): 1.7672666620126165 Unrelaxed Cell Volume: 5084.622087060135 Relaxed Cell Volume: 5082.949513070091 Relaxation Volume: 1.6725739900439294 Relaxed Cell Vector: [17.1937897672385, -4.676439525113056e-07, 17.193790062554285, 4.986080067624209e-07, 4.122689301192053e-07, 17.19378836936526] Unrelaxed Cell Vector: [17.195688128471378, 0.0, 17.195688128471378, 0.0, 0.0, 17.195688128471378] Relaxed Cell: [[ 1.71937898e+01 0.00000000e+00 0.00000000e+00] [-4.67643953e-07 1.71937901e+01 0.00000000e+00] [ 4.98608007e-07 4.12268930e-07 1.71937884e+01]] Unrelaxed Cell: [[17.19568813 0. 0. ] [ 0. 17.19568813 0. ] [ 0. 0. 17.19568813]] Supercell Size: 7 Unrelaxed Cell: [[20.06163615 0. 0. ] [ 0. 20.06163615 0. ] [ 0. 0. 20.06163615]] Unrelaxed Cell Vector: [20.061636149883274, 0.0, 20.061636149883274, 0.0, 0.0, 20.061636149883274] Unrelaxed Cell Energy: -2942.9388129262084 Energy of Unrelaxed Cell With Vacancy: -2942.9388129262084 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:16 -2936.881548* 0.2558 FIRE: 1 15:58:16 -2936.889926* 0.2385 FIRE: 2 15:58:16 -2936.904781* 0.2053 FIRE: 3 15:58:16 -2936.922904* 0.1714 FIRE: 4 15:58:16 -2936.940739* 0.1310 FIRE: 5 15:58:16 -2936.955344* 0.0867 FIRE: 6 15:58:16 -2936.965094* 0.0613 FIRE: 7 15:58:16 -2936.969738* 0.0504 FIRE: 8 15:58:16 -2936.969825* 0.0649 FIRE: 9 15:58:16 -2936.970013* 0.0632 FIRE: 10 15:58:16 -2936.970373* 0.0600 FIRE: 11 15:58:16 -2936.970874* 0.0553 FIRE: 12 15:58:16 -2936.971472* 0.0494 FIRE: 13 15:58:16 -2936.972116* 0.0423 FIRE: 14 15:58:16 -2936.972756* 0.0343 FIRE: 15 15:58:16 -2936.973340* 0.0257 FIRE: 16 15:58:16 -2936.973874* 0.0159 FIRE: 17 15:58:16 -2936.974289* 0.0082 FIRE: 18 15:58:16 -2936.974525* 0.0074 FIRE: 19 15:58:16 -2936.974567* 0.0127 FIRE: 20 15:58:16 -2936.974576* 0.0125 FIRE: 21 15:58:16 -2936.974592* 0.0120 FIRE: 22 15:58:16 -2936.974615* 0.0113 FIRE: 23 15:58:16 -2936.974644* 0.0104 FIRE: 24 15:58:17 -2936.974676* 0.0093 FIRE: 25 15:58:17 -2936.974712* 0.0080 FIRE: 26 15:58:17 -2936.974748* 0.0066 FIRE: 27 15:58:17 -2936.974786* 0.0050 FIRE: 28 15:58:17 -2936.974825* 0.0038 FIRE: 29 15:58:17 -2936.974860* 0.0028 FIRE: 30 15:58:17 -2936.974889* 0.0018 FIRE: 31 15:58:17 -2936.974910* 0.0032 FIRE: 32 15:58:17 -2936.974924* 0.0048 FIRE: 33 15:58:17 -2936.974935* 0.0056 FIRE: 34 15:58:17 -2936.974948* 0.0056 FIRE: 35 15:58:17 -2936.974966* 0.0047 FIRE: 36 15:58:17 -2936.974988* 0.0030 FIRE: 37 15:58:17 -2936.975007* 0.0023 FIRE: 38 15:58:17 -2936.975014* 0.0015 FIRE: 39 15:58:17 -2936.975015* 0.0015 FIRE: 40 15:58:17 -2936.975016* 0.0013 FIRE: 41 15:58:17 -2936.975018* 0.0010 FIRE: 42 15:58:17 -2936.975021* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673611 Iterations: 386 Function evaluations: 689 Current VFE: 1.673610585966344 Energy of Supercell: -2942.9388129262084 Unrelaxed Cell Volume: 8074.191554914923 Current Relaxed Cell Volume: 8072.509337476333 Current Relaxation Volume: 1.6822174385897597 Current Cell: [[ 2.00602414e+01 0.00000000e+00 0.00000000e+00] [-1.11428240e-06 2.00602420e+01 0.00000000e+00] [ 2.67768768e-06 1.44771262e-06 2.00602450e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:23 -2936.975204* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673611 Iterations: 119 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:26 -2936.975204* 0.0009 FIRE: 1 15:58:26 -2936.975205* 0.0008 FIRE: 2 15:58:26 -2936.975207* 0.0007 FIRE: 3 15:58:26 -2936.975209* 0.0006 FIRE: 4 15:58:26 -2936.975211* 0.0005 FIRE: 5 15:58:26 -2936.975212* 0.0003 FIRE: 6 15:58:26 -2936.975213* 0.0003 FIRE: 7 15:58:26 -2936.975213* 0.0004 FIRE: 8 15:58:26 -2936.975213* 0.0004 FIRE: 9 15:58:26 -2936.975213* 0.0004 FIRE: 10 15:58:26 -2936.975213* 0.0003 FIRE: 11 15:58:26 -2936.975213* 0.0003 FIRE: 12 15:58:26 -2936.975214* 0.0003 FIRE: 13 15:58:26 -2936.975214* 0.0002 FIRE: 14 15:58:26 -2936.975214* 0.0002 FIRE: 15 15:58:26 -2936.975214* 0.0002 FIRE: 16 15:58:26 -2936.975214* 0.0001 FIRE: 17 15:58:26 -2936.975214* 0.0001 FIRE: 18 15:58:26 -2936.975214* 0.0001 FIRE: 19 15:58:26 -2936.975214* 0.0001 FIRE: 20 15:58:26 -2936.975214* 0.0001 Optimization terminated successfully. Current function value: 1.673600 Iterations: 165 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6736004001036235 Vacancy Formation Energy (unrelaxed): 1.7672666620082964 Unrelaxed Cell Volume: 8074.191554914923 Relaxed Cell Volume: 8072.509337476333 Relaxation Volume: 1.6822174385897597 Relaxed Cell Vector: [20.06024308629982, -1.1351552136285126e-06, 20.06024202194508, 2.7265880419818437e-06, 1.4476187941474076e-06, 20.06024186055197] Unrelaxed Cell Vector: [20.061636149883274, 0.0, 20.061636149883274, 0.0, 0.0, 20.061636149883274] Relaxed Cell: [[ 2.00602431e+01 0.00000000e+00 0.00000000e+00] [-1.13515521e-06 2.00602420e+01 0.00000000e+00] [ 2.72658804e-06 1.44761879e-06 2.00602419e+01]] Unrelaxed Cell: [[20.06163615 0. 0. ] [ 0. 20.06163615 0. ] [ 0. 0. 20.06163615]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7672666620155724, 1.7672666620126165, 1.7672666620082964] Formation Energy By Size: [1.6736464098314627, 1.6735941401918808, 1.6736004001036235] Relaxation Volume By Size: [1.6783576085513232, 1.6725739900439294, 1.6822174385897597] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.76726666 1.76726666] Fitting Results: (array([1.76726666e+00, 8.76919068e-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: [1.67364641 1.67359414] Fitting Results: (array([1.67352234, 0.01550857]), 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: [1.67835761 1.67257399] Fitting Results: (array([1.66462946, 1.71601868]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.76726666 1.76726666] Fitting Results: (array([1.76726666e+00, 2.52031416e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.67359414 1.6736004 ] Fitting Results: (array([ 1.67361105, -0.00365185]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.67257399 1.68221744] Fitting Results: (array([ 1.69861889, -5.62569934]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.76726666 1.76726666 1.76726666] Fitting Results: (array([1.76726666e+00, 1.35396361e-09]), array([2.24475471e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.67364641 1.67359414 1.6736004 ] Fitting Results: (array([1.67356211, 0.00994699]), array([3.05201577e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.67835761 1.67257399 1.68221744] Fitting Results: (array([ 1.67986684, -0.41501771]), array([4.48097109e-05]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.76726666 1.76726666 1.76726666] Fitting Results: (array([ 1.76726666e+00, 1.13332677e-08, -4.25419117e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.67364641 1.67359414 1.6736004 ] Fitting Results: (array([ 1.67370404, -0.10641447, 0.49605056]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.67835761 1.67257399 1.68221744] Fitting Results: (array([ 1.73425298, -45.00136365, 190.07221126]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.76726666 1.76726666 1.76726666] Fitting Results: (array([ 1.76726666e+00, 6.54049096e-09, -9.97291485e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.67364641 1.67359414 1.6736004 ] Fitting Results: (array([ 1.67367853, -0.05052936, 1.16286969]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.67835761 1.67257399 1.68221744] Fitting Results: (array([ 1.7244751 , -23.58780623, 445.57799614]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.76726666 1.76726666 1.76726666] Fitting Results: (array([ 1.76726666e+00, 4.95863215e-09, -3.23179433e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.67364641 1.67359414 1.6736004 ] Fitting Results: (array([ 1.67366191, -0.03208445, 3.76836234]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.67835761 1.67257399 1.68221744] Fitting Results: (array([ 1.71810825, -16.52024883, 1443.92733906]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.7672666620085566, 1.7672666620009487], [1.7672666620051465], [1.767266661992973], [1.7672666619951614], [1.7672666619965873]] Formation Energy Fits By Size: [[1.6735223412364109, 1.6736110468826506], [1.6735621077622247], [1.673704044737578], [1.673678526420886], [1.6736619102119166]] Relaxation Volume Fits By Size: [[1.66462945912718, 1.6986188943842424], [1.679866840419526], [1.734252979734389], [1.7244750996347094], [1.7181082494628346]] [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" 1.7672666620009487 "source-unit" "eV" "source-std-uncert-value" 1.0185862720394137e-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" [ "bcc" ] } "host-a" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "host-b" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "host-c" { "source-value" 2.865948021411896 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.289998269572022 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.865948021411896 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.6736110468826506 "source-unit" "eV" "source-std-uncert-value" 9.355401017831486e-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" [ "bcc" ] } "host-a" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "host-b" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "host-c" { "source-value" 2.865948021411896 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.289998269572022 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.865948021411896 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.6986188943842424 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03563885552142037 } "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" [ "bcc" ] } "host-a" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "host-b" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "host-c" { "source-value" 2.865948021411896 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]