Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ni fcc EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 [3.5192944586277033] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07717783 0. 0. ] [ 0. 14.07717783 0. ] [ 0. 0. 14.07717783]] Unrelaxed Cell Vector: [14.077177834510813, 0.0, 14.077177834510813, 0.0, 0.0, 14.077177834510813] Unrelaxed Cell Energy: -1139.1340056676602 Energy of Unrelaxed Cell With Vacancy: -1139.1340056676602 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:15 -1133.194082* 0.1511 FIRE: 1 13:58:15 -1133.195961* 0.1299 FIRE: 2 13:58:15 -1133.198670* 0.0909 FIRE: 3 13:58:15 -1133.200808* 0.0406 FIRE: 4 13:58:15 -1133.201563* 0.0202 FIRE: 5 13:58:15 -1133.201618* 0.0194 FIRE: 6 13:58:15 -1133.201719* 0.0178 FIRE: 7 13:58:15 -1133.201850* 0.0156 FIRE: 8 13:58:15 -1133.201991* 0.0129 FIRE: 9 13:58:15 -1133.202123* 0.0101 FIRE: 10 13:58:15 -1133.202231* 0.0070 FIRE: 11 13:58:15 -1133.202312* 0.0075 FIRE: 12 13:58:15 -1133.202373* 0.0102 FIRE: 13 13:58:15 -1133.202421* 0.0117 FIRE: 14 13:58:15 -1133.202466* 0.0116 FIRE: 15 13:58:15 -1133.202511* 0.0094 FIRE: 16 13:58:15 -1133.202543* 0.0050 FIRE: 17 13:58:15 -1133.202538* 0.0049 FIRE: 18 13:58:15 -1133.202540* 0.0048 FIRE: 19 13:58:15 -1133.202545* 0.0045 FIRE: 20 13:58:15 -1133.202551* 0.0042 FIRE: 21 13:58:15 -1133.202558* 0.0038 FIRE: 22 13:58:15 -1133.202566* 0.0032 FIRE: 23 13:58:15 -1133.202574* 0.0027 FIRE: 24 13:58:15 -1133.202582* 0.0024 FIRE: 25 13:58:15 -1133.202588* 0.0021 FIRE: 26 13:58:15 -1133.202594* 0.0020 FIRE: 27 13:58:15 -1133.202599* 0.0019 FIRE: 28 13:58:15 -1133.202601* 0.0018 FIRE: 29 13:58:15 -1133.202602* 0.0016 FIRE: 30 13:58:15 -1133.202602* 0.0016 FIRE: 31 13:58:15 -1133.202602* 0.0015 FIRE: 32 13:58:15 -1133.202603* 0.0015 FIRE: 33 13:58:15 -1133.202603* 0.0013 FIRE: 34 13:58:15 -1133.202604* 0.0012 FIRE: 35 13:58:15 -1133.202604* 0.0011 FIRE: 36 13:58:15 -1133.202604* 0.0009 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481535 Iterations: 284 Function evaluations: 550 Current VFE: 1.4815350889650745 Energy of Supercell: -1139.1340056676602 Unrelaxed Cell Volume: 2789.631195957681 Current Relaxed Cell Volume: 2788.8445208198996 Current Relaxation Volume: 0.786675137781458 Current Cell: [[ 1.40758547e+01 0.00000000e+00 0.00000000e+00] [ 4.26664011e-06 1.40758544e+01 0.00000000e+00] [-5.38483978e-06 -1.45355686e-07 1.40758543e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:18 -1133.202728* 0.0013 FIRE: 1 13:58:18 -1133.202729* 0.0011 FIRE: 2 13:58:18 -1133.202729* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481534 Iterations: 140 Function evaluations: 318 Current VFE: 1.4815340575062237 Energy of Supercell: -1139.1340056676602 Unrelaxed Cell Volume: 2789.631195957681 Current Relaxed Cell Volume: 2788.8434806197115 Current Relaxation Volume: 0.7877153379695301 Current Cell: [[ 1.40758528e+01 0.00000000e+00 0.00000000e+00] [ 4.33413973e-06 1.40758522e+01 0.00000000e+00] [-5.28677036e-06 -1.48907462e-07 1.40758532e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -1133.202729* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481534 Iterations: 125 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:20 -1133.202729* 0.0008 FIRE: 1 13:58:20 -1133.202730* 0.0007 FIRE: 2 13:58:20 -1133.202730* 0.0005 FIRE: 3 13:58:20 -1133.202730* 0.0003 FIRE: 4 13:58:20 -1133.202730* 0.0003 FIRE: 5 13:58:20 -1133.202730* 0.0002 FIRE: 6 13:58:20 -1133.202730* 0.0002 FIRE: 7 13:58:20 -1133.202730* 0.0002 FIRE: 8 13:58:20 -1133.202730* 0.0002 FIRE: 9 13:58:20 -1133.202731* 0.0002 FIRE: 10 13:58:20 -1133.202731* 0.0002 FIRE: 11 13:58:20 -1133.202731* 0.0001 FIRE: 12 13:58:20 -1133.202731* 0.0001 FIRE: 13 13:58:20 -1133.202731* 0.0001 FIRE: 14 13:58:20 -1133.202731* 0.0001 FIRE: 15 13:58:20 -1133.202731* 0.0001 FIRE: 16 13:58:20 -1133.202731* 0.0001 FIRE: 17 13:58:20 -1133.202731* 0.0001 FIRE: 18 13:58:20 -1133.202731* 0.0001 FIRE: 19 13:58:20 -1133.202731* 0.0001 FIRE: 20 13:58:20 -1133.202731* 0.0001 Optimization terminated successfully. Current function value: 1.481533 Iterations: 176 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4815328325305472 Vacancy Formation Energy (unrelaxed): 1.4901812454168066 Unrelaxed Cell Volume: 2789.631195957681 Relaxed Cell Volume: 2788.8434806197115 Relaxation Volume: 0.7877153379695301 Relaxed Cell Vector: [14.075847301085217, 4.2928724633055135e-06, 14.075847615719727, -5.413213049984996e-06, -1.502087137392944e-07, 14.075846928912604] Unrelaxed Cell Vector: [14.077177834510813, 0.0, 14.077177834510813, 0.0, 0.0, 14.077177834510813] Relaxed Cell: [[ 1.40758473e+01 0.00000000e+00 0.00000000e+00] [ 4.29287246e-06 1.40758476e+01 0.00000000e+00] [-5.41321305e-06 -1.50208714e-07 1.40758469e+01]] Unrelaxed Cell: [[14.07717783 0. 0. ] [ 0. 14.07717783 0. ] [ 0. 0. 14.07717783]] Supercell Size: 5 Unrelaxed Cell: [[17.59647229 0. 0. ] [ 0. 17.59647229 0. ] [ 0. 0. 17.59647229]] Unrelaxed Cell Vector: [17.59647229313852, 0.0, 17.59647229313852, 0.0, 0.0, 17.59647229313852] Unrelaxed Cell Energy: -2224.871104819922 Energy of Unrelaxed Cell With Vacancy: -2224.871104819922 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:22 -2218.931181* 0.1511 FIRE: 1 13:58:22 -2218.933060* 0.1299 FIRE: 2 13:58:22 -2218.935770* 0.0909 FIRE: 3 13:58:22 -2218.937908* 0.0406 FIRE: 4 13:58:22 -2218.938666* 0.0202 FIRE: 5 13:58:22 -2218.938721* 0.0194 FIRE: 6 13:58:22 -2218.938822* 0.0178 FIRE: 7 13:58:22 -2218.938954* 0.0156 FIRE: 8 13:58:22 -2218.939095* 0.0129 FIRE: 9 13:58:22 -2218.939228* 0.0101 FIRE: 10 13:58:22 -2218.939338* 0.0070 FIRE: 11 13:58:22 -2218.939420* 0.0076 FIRE: 12 13:58:22 -2218.939484* 0.0102 FIRE: 13 13:58:22 -2218.939538* 0.0117 FIRE: 14 13:58:22 -2218.939594* 0.0115 FIRE: 15 13:58:22 -2218.939655* 0.0093 FIRE: 16 13:58:22 -2218.939711* 0.0051 FIRE: 17 13:58:22 -2218.939738* 0.0040 FIRE: 18 13:58:22 -2218.939740* 0.0039 FIRE: 19 13:58:22 -2218.939745* 0.0037 FIRE: 20 13:58:22 -2218.939752* 0.0034 FIRE: 21 13:58:22 -2218.939760* 0.0031 FIRE: 22 13:58:22 -2218.939768* 0.0027 FIRE: 23 13:58:22 -2218.939777* 0.0023 FIRE: 24 13:58:22 -2218.939784* 0.0020 FIRE: 25 13:58:22 -2218.939792* 0.0019 FIRE: 26 13:58:22 -2218.939798* 0.0020 FIRE: 27 13:58:22 -2218.939802* 0.0019 FIRE: 28 13:58:22 -2218.939805* 0.0016 FIRE: 29 13:58:22 -2218.939807* 0.0011 FIRE: 30 13:58:22 -2218.939807* 0.0010 FIRE: 31 13:58:22 -2218.939807* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481492 Iterations: 249 Function evaluations: 486 Current VFE: 1.4814919506920887 Energy of Supercell: -2224.871104819922 Unrelaxed Cell Volume: 5448.498429604854 Current Relaxed Cell Volume: 5447.714085396042 Current Relaxation Volume: 0.7843442088123993 Current Cell: [[ 1.75956281e+01 0.00000000e+00 0.00000000e+00] [ 6.47902301e-07 1.75956270e+01 0.00000000e+00] [-1.12434899e-06 -5.33484972e-07 1.75956285e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:27 -2218.939871* 0.0014 FIRE: 1 13:58:27 -2218.939872* 0.0013 FIRE: 2 13:58:27 -2218.939874* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481489 Iterations: 141 Function evaluations: 315 Current VFE: 1.4814887762563558 Energy of Supercell: -2224.871104819922 Unrelaxed Cell Volume: 5448.498429604854 Current Relaxed Cell Volume: 5447.712843758747 Current Relaxation Volume: 0.7855858461070966 Current Cell: [[ 1.75956265e+01 0.00000000e+00 0.00000000e+00] [ 6.34764137e-07 1.75956269e+01 0.00000000e+00] [-1.15144631e-06 -5.45400144e-07 1.75956262e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:29 -2218.939874* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481489 Iterations: 107 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:31 -2218.939874* 0.0009 FIRE: 1 13:58:31 -2218.939874* 0.0009 FIRE: 2 13:58:31 -2218.939875* 0.0007 FIRE: 3 13:58:31 -2218.939876* 0.0004 FIRE: 4 13:58:31 -2218.939877* 0.0004 FIRE: 5 13:58:31 -2218.939878* 0.0004 FIRE: 6 13:58:31 -2218.939879* 0.0004 FIRE: 7 13:58:31 -2218.939879* 0.0003 FIRE: 8 13:58:31 -2218.939880* 0.0003 FIRE: 9 13:58:31 -2218.939880* 0.0004 FIRE: 10 13:58:31 -2218.939881* 0.0006 FIRE: 11 13:58:31 -2218.939881* 0.0006 FIRE: 12 13:58:31 -2218.939881* 0.0005 FIRE: 13 13:58:31 -2218.939881* 0.0004 FIRE: 14 13:58:31 -2218.939881* 0.0003 FIRE: 15 13:58:31 -2218.939881* 0.0001 FIRE: 16 13:58:31 -2218.939881* 0.0001 FIRE: 17 13:58:31 -2218.939881* 0.0001 FIRE: 18 13:58:31 -2218.939881* 0.0001 FIRE: 19 13:58:31 -2218.939881* 0.0001 FIRE: 20 13:58:31 -2218.939881* 0.0001 Optimization terminated successfully. Current function value: 1.481482 Iterations: 170 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4814817977621715 Vacancy Formation Energy (unrelaxed): 1.4901812454136234 Unrelaxed Cell Volume: 5448.498429604854 Relaxed Cell Volume: 5447.712843758747 Relaxation Volume: 0.7855858461070966 Relaxed Cell Vector: [17.595619899813087, 6.398708560947013e-07, 17.595620335826467, -1.1780200315900793e-06, -5.577604470704882e-07, 17.595620730241126] Unrelaxed Cell Vector: [17.59647229313852, 0.0, 17.59647229313852, 0.0, 0.0, 17.59647229313852] Relaxed Cell: [[ 1.75956199e+01 0.00000000e+00 0.00000000e+00] [ 6.39870856e-07 1.75956203e+01 0.00000000e+00] [-1.17802003e-06 -5.57760447e-07 1.75956207e+01]] Unrelaxed Cell: [[17.59647229 0. 0. ] [ 0. 17.59647229 0. ] [ 0. 0. 17.59647229]] Supercell Size: 6 Unrelaxed Cell: [[21.11576675 0. 0. ] [ 0. 21.11576675 0. ] [ 0. 0. 21.11576675]] Unrelaxed Cell Vector: [21.11576675176622, 0.0, 21.11576675176622, 0.0, 0.0, 21.11576675176622] Unrelaxed Cell Energy: -3844.577269128774 Energy of Unrelaxed Cell With Vacancy: -3844.577269128774 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:35 -3838.637346* 0.1511 FIRE: 1 13:58:35 -3838.639224* 0.1299 FIRE: 2 13:58:35 -3838.641934* 0.0909 FIRE: 3 13:58:35 -3838.644072* 0.0406 FIRE: 4 13:58:35 -3838.644830* 0.0202 FIRE: 5 13:58:35 -3838.644885* 0.0194 FIRE: 6 13:58:35 -3838.644987* 0.0178 FIRE: 7 13:58:35 -3838.645118* 0.0156 FIRE: 8 13:58:35 -3838.645260* 0.0129 FIRE: 9 13:58:35 -3838.645392* 0.0101 FIRE: 10 13:58:35 -3838.645502* 0.0070 FIRE: 11 13:58:35 -3838.645585* 0.0076 FIRE: 12 13:58:35 -3838.645649* 0.0102 FIRE: 13 13:58:35 -3838.645704* 0.0117 FIRE: 14 13:58:35 -3838.645760* 0.0116 FIRE: 15 13:58:35 -3838.645822* 0.0093 FIRE: 16 13:58:35 -3838.645880* 0.0051 FIRE: 17 13:58:35 -3838.645908* 0.0036 FIRE: 18 13:58:35 -3838.645911* 0.0035 FIRE: 19 13:58:35 -3838.645916* 0.0033 FIRE: 20 13:58:35 -3838.645923* 0.0031 FIRE: 21 13:58:35 -3838.645931* 0.0028 FIRE: 22 13:58:35 -3838.645940* 0.0026 FIRE: 23 13:58:35 -3838.645949* 0.0023 FIRE: 24 13:58:35 -3838.645958* 0.0020 FIRE: 25 13:58:35 -3838.645966* 0.0019 FIRE: 26 13:58:35 -3838.645974* 0.0020 FIRE: 27 13:58:35 -3838.645981* 0.0019 FIRE: 28 13:58:35 -3838.645986* 0.0016 FIRE: 29 13:58:35 -3838.645991* 0.0012 FIRE: 30 13:58:35 -3838.645995* 0.0012 FIRE: 31 13:58:35 -3838.645997* 0.0013 FIRE: 32 13:58:35 -3838.645999* 0.0017 FIRE: 33 13:58:35 -3838.645999* 0.0016 FIRE: 34 13:58:35 -3838.646000* 0.0016 FIRE: 35 13:58:35 -3838.646001* 0.0015 FIRE: 36 13:58:35 -3838.646002* 0.0015 FIRE: 37 13:58:35 -3838.646004* 0.0014 FIRE: 38 13:58:35 -3838.646005* 0.0012 FIRE: 39 13:58:35 -3838.646006* 0.0011 FIRE: 40 13:58:35 -3838.646007* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481483 Iterations: 287 Function evaluations: 546 Current VFE: 1.4814826774818357 Energy of Supercell: -3844.577269128774 Unrelaxed Cell Volume: 9415.00528635718 Current Relaxed Cell Volume: 9414.219594065908 Current Relaxation Volume: 0.7856922912724258 Current Cell: [[2.11151799e+01 0.00000000e+00 0.00000000e+00] [9.66388110e-07 2.11151802e+01 0.00000000e+00] [1.92497177e-06 5.05478945e-07 2.11151780e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:41 -3838.646044* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481483 Iterations: 102 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:44 -3838.646044* 0.0009 FIRE: 1 13:58:44 -3838.646045* 0.0008 FIRE: 2 13:58:44 -3838.646045* 0.0007 FIRE: 3 13:58:44 -3838.646046* 0.0004 FIRE: 4 13:58:44 -3838.646047* 0.0003 FIRE: 5 13:58:44 -3838.646048* 0.0003 FIRE: 6 13:58:44 -3838.646048* 0.0003 FIRE: 7 13:58:44 -3838.646049* 0.0003 FIRE: 8 13:58:44 -3838.646049* 0.0004 FIRE: 9 13:58:44 -3838.646050* 0.0004 FIRE: 10 13:58:44 -3838.646050* 0.0003 FIRE: 11 13:58:44 -3838.646050* 0.0002 FIRE: 12 13:58:44 -3838.646050* 0.0001 FIRE: 13 13:58:44 -3838.646050* 0.0001 FIRE: 14 13:58:44 -3838.646050* 0.0001 FIRE: 15 13:58:44 -3838.646050* 0.0001 FIRE: 16 13:58:44 -3838.646050* 0.0001 FIRE: 17 13:58:44 -3838.646050* 0.0001 FIRE: 18 13:58:44 -3838.646050* 0.0001 FIRE: 19 13:58:44 -3838.646050* 0.0000 FIRE: 20 13:58:44 -3838.646051* 0.0000 Optimization terminated successfully. Current function value: 1.481476 Iterations: 182 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4814764046827804 Vacancy Formation Energy (unrelaxed): 1.4901812454259016 Unrelaxed Cell Volume: 9415.00528635718 Relaxed Cell Volume: 9414.219594065908 Relaxation Volume: 0.7856922912724258 Relaxed Cell Vector: [21.115174528320722, 9.924123051265544e-07, 21.115175440884343, 1.901437595541378e-06, 5.173073590583125e-07, 21.115175840624115] Unrelaxed Cell Vector: [21.11576675176622, 0.0, 21.11576675176622, 0.0, 0.0, 21.11576675176622] Relaxed Cell: [[2.11151745e+01 0.00000000e+00 0.00000000e+00] [9.92412305e-07 2.11151754e+01 0.00000000e+00] [1.90143760e-06 5.17307359e-07 2.11151758e+01]] Unrelaxed Cell: [[21.11576675 0. 0. ] [ 0. 21.11576675 0. ] [ 0. 0. 21.11576675]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.4901812454168066, 1.4901812454136234, 1.4901812454259016] Formation Energy By Size: [1.4815328325305472, 1.4814817977621715, 1.4814764046827804] Relaxation Volume By Size: [0.7877153379695301, 0.7855858461070966, 0.7856922912724258] [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: [1.49018125 1.49018125] Fitting Results: (array([1.49018125e+00, 4.17428378e-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: [1.48153283 1.4814818 ] Fitting Results: (array([1.48142825, 0.00669308]), 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: [0.78771534 0.78558585] Fitting Results: (array([0.78335163, 0.27927762]), 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: [1.49018125 1.49018125] Fitting Results: (array([ 1.49018125e+00, -3.64295958e-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: [1.4814818 1.4814764] Fitting Results: (array([1.481469 , 0.00160014]), 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: [0.78558585 0.78569229] Fitting Results: (array([ 0.78583851, -0.03158263]), 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: [1.49018125 1.49018125 1.49018125] Fitting Results: (array([ 1.49018125e+00, -6.15064997e-10]), array([5.71909969e-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: [1.48153283 1.4814818 1.4814764 ] Fitting Results: (array([1.48144617, 0.00539796]), array([8.99723873e-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: [0.78771534 0.78558585 0.78569229] Fitting Results: (array([0.78444538, 0.2002265 ]), array([3.35198855e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.49018125 1.49018125 1.49018125] Fitting Results: (array([ 1.49018125e+00, -2.12535356e-08, 7.16495197e-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: [1.48153283 1.4814818 1.4814764 ] Fitting Results: (array([ 1.48150192, -0.02048824, 0.08986779]), 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: [0.78771534 0.78558585 0.78569229] Fitting Results: (array([ 0.78784778, -1.37980208, 5.48530415]), 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: [1.49018125 1.49018125 1.49018125] Fitting Results: (array([ 1.49018125e+00, -1.15081614e-08, 1.38498965e-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: [1.48153283 1.4814818 1.4814764 ] Fitting Results: (array([ 1.48149233, -0.00826492, 0.173715 ]), 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: [0.78771534 0.78558585 0.78569229] Fitting Results: (array([ 0.78726261, -0.63372113, 10.60312686]), 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: [1.49018125 1.49018125 1.49018125] Fitting Results: (array([ 1.49018125e+00, -8.30697579e-09, 3.69290302e-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: [1.48153283 1.4814818 1.4814764 ] Fitting Results: (array([ 1.48148615, -0.00424977, 0.46318949]), 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: [0.78771534 0.78558585 0.78569229] Fitting Results: (array([ 0.78688562, -0.38864653, 28.27192194]), 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: [[1.490181245410283, 1.4901812454427674], [1.49018124542457], [1.4901812454690129], [1.4901812454613703], [1.4901812454564447]] Formation Energy Fits By Size: [[1.481428253087153, 1.481468996606694], [1.4814461725358374], [1.4815019152118858], [1.4814923282914496], [1.481486151772816]] Relaxation Volume Fits By Size: [[0.783351625136674, 0.7858385071588673], [0.7844453832430273], [0.7878477760774598], [0.7872626145511362], [0.7868856153787375]] [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" 1.4901812454427674 "source-unit" "eV" "source-std-uncert-value" 6.272799055350669e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.5192944586277033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192944586277033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192944586277033 "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" 4.449742209639618 "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" 3.5192944586277033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5192944586277033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5192944586277033 "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" 1.481468996606694 "source-unit" "eV" "source-std-uncert-value" 3.351093218274671e-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" 3.5192944586277033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192944586277033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192944586277033 "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" 4.449742209639618 "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" 3.5192944586277033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5192944586277033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5192944586277033 "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" 0.7858385071588673 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005825003278027265 } "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" 3.5192944586277033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192944586277033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192944586277033 "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" ] } } ]