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: Co hcp EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 [2.5078655875355893, 4.070679123617886] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.53932794 0. 0. ] [-6.26966397 10.85937654 0. ] [ 0. 0. 20.35339562]] Unrelaxed Cell Vector: [12.539327937677946, -6.269663968838973, 10.859376540413034, 0.0, 0.0, 20.35339561808943] Unrelaxed Cell Energy: -1097.4830814243733 Energy of Unrelaxed Cell With Vacancy: -1097.4830814243733 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:14 -1091.637533* 0.1178 FIRE: 1 13:27:14 -1091.638966* 0.1044 FIRE: 2 13:27:14 -1091.641127* 0.0776 FIRE: 3 13:27:14 -1091.642933* 0.0416 FIRE: 4 13:27:14 -1091.643673* 0.0200 FIRE: 5 13:27:14 -1091.643442* 0.0300 FIRE: 6 13:27:14 -1091.643508* 0.0288 FIRE: 7 13:27:14 -1091.643629* 0.0265 FIRE: 8 13:27:14 -1091.643785* 0.0232 FIRE: 9 13:27:14 -1091.643950* 0.0191 FIRE: 10 13:27:14 -1091.644098* 0.0141 FIRE: 11 13:27:14 -1091.644207* 0.0093 FIRE: 12 13:27:14 -1091.644264* 0.0055 FIRE: 13 13:27:14 -1091.644268* 0.0075 FIRE: 14 13:27:14 -1091.644269* 0.0074 FIRE: 15 13:27:14 -1091.644271* 0.0072 FIRE: 16 13:27:14 -1091.644274* 0.0070 FIRE: 17 13:27:14 -1091.644278* 0.0066 FIRE: 18 13:27:14 -1091.644282* 0.0062 FIRE: 19 13:27:14 -1091.644287* 0.0058 FIRE: 20 13:27:14 -1091.644292* 0.0052 FIRE: 21 13:27:14 -1091.644297* 0.0046 FIRE: 22 13:27:14 -1091.644303* 0.0040 FIRE: 23 13:27:14 -1091.644309* 0.0033 FIRE: 24 13:27:14 -1091.644314* 0.0025 FIRE: 25 13:27:14 -1091.644319* 0.0018 FIRE: 26 13:27:14 -1091.644323* 0.0021 FIRE: 27 13:27:14 -1091.644326* 0.0024 FIRE: 28 13:27:14 -1091.644330* 0.0023 FIRE: 29 13:27:14 -1091.644335* 0.0022 FIRE: 30 13:27:14 -1091.644341* 0.0022 FIRE: 31 13:27:14 -1091.644346* 0.0018 FIRE: 32 13:27:14 -1091.644349* 0.0012 FIRE: 33 13:27:14 -1091.644349* 0.0021 FIRE: 34 13:27:14 -1091.644349* 0.0020 FIRE: 35 13:27:14 -1091.644349* 0.0019 FIRE: 36 13:27:14 -1091.644350* 0.0017 FIRE: 37 13:27:14 -1091.644350* 0.0014 FIRE: 38 13:27:14 -1091.644351* 0.0011 FIRE: 39 13:27:14 -1091.644351* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448708 Iterations: 364 Function evaluations: 659 Current VFE: 1.448707841732812 Energy of Supercell: -1097.4830814243733 Unrelaxed Cell Volume: 2771.5073009357016 Current Relaxed Cell Volume: 2770.819890233347 Current Relaxation Volume: 0.6874107023545548 Current Cell: [[ 1.25384544e+01 0.00000000e+00 0.00000000e+00] [-6.26922682e+00 1.08586197e+01 0.00000000e+00] [ 4.37264324e-07 -2.27897491e-07 2.03511834e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:18 -1091.644441* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448708 Iterations: 159 Function evaluations: 347 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:20 -1091.644441* 0.0007 FIRE: 1 13:27:20 -1091.644441* 0.0006 FIRE: 2 13:27:20 -1091.644442* 0.0005 FIRE: 3 13:27:20 -1091.644442* 0.0004 FIRE: 4 13:27:20 -1091.644442* 0.0003 FIRE: 5 13:27:20 -1091.644442* 0.0002 FIRE: 6 13:27:20 -1091.644442* 0.0002 FIRE: 7 13:27:20 -1091.644442* 0.0002 FIRE: 8 13:27:20 -1091.644442* 0.0002 FIRE: 9 13:27:20 -1091.644442* 0.0002 FIRE: 10 13:27:20 -1091.644442* 0.0002 FIRE: 11 13:27:20 -1091.644442* 0.0001 FIRE: 12 13:27:20 -1091.644442* 0.0001 FIRE: 13 13:27:20 -1091.644442* 0.0001 FIRE: 14 13:27:20 -1091.644442* 0.0001 FIRE: 15 13:27:20 -1091.644442* 0.0001 FIRE: 16 13:27:20 -1091.644442* 0.0001 FIRE: 17 13:27:20 -1091.644442* 0.0001 FIRE: 18 13:27:20 -1091.644442* 0.0001 FIRE: 19 13:27:20 -1091.644442* 0.0001 FIRE: 20 13:27:20 -1091.644442* 0.0001 Optimization terminated successfully. Current function value: 1.448707 Iterations: 215 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4487066814781429 Vacancy Formation Energy (unrelaxed): 1.455616047603371 Unrelaxed Cell Volume: 2771.5073009357016 Relaxed Cell Volume: 2770.819890233347 Relaxation Volume: 0.6874107023545548 Relaxed Cell Vector: [12.53845299159141, -6.269226048611227, 10.858618962366911, 4.477782779392592e-07, -2.2729934854340564e-07, 20.351185606622085] Unrelaxed Cell Vector: [12.539327937677946, -6.269663968838973, 10.859376540413034, 0.0, 0.0, 20.35339561808943] Relaxed Cell: [[ 1.25384530e+01 0.00000000e+00 0.00000000e+00] [-6.26922605e+00 1.08586190e+01 0.00000000e+00] [ 4.47778278e-07 -2.27299349e-07 2.03511856e+01]] Unrelaxed Cell: [[12.53932794 0. 0. ] [-6.26966397 10.85937654 0. ] [ 0. 0. 20.35339562]] Supercell Size: 6 Unrelaxed Cell: [[15.04719353 0. 0. ] [-7.52359676 13.03125185 0. ] [ 0. 0. 24.42407474]] Unrelaxed Cell Vector: [15.047193525213537, -7.523596762606768, 13.031251848495643, 0.0, 0.0, 24.424074741707315] Unrelaxed Cell Energy: -1896.450764701006 Energy of Unrelaxed Cell With Vacancy: -1896.450764701006 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:23 -1890.605216* 0.1178 FIRE: 1 13:27:23 -1890.606649* 0.1044 FIRE: 2 13:27:23 -1890.608813* 0.0776 FIRE: 3 13:27:23 -1890.610629* 0.0416 FIRE: 4 13:27:23 -1890.611398* 0.0201 FIRE: 5 13:27:23 -1890.611226* 0.0305 FIRE: 6 13:27:23 -1890.611293* 0.0293 FIRE: 7 13:27:23 -1890.611417* 0.0270 FIRE: 8 13:27:23 -1890.611577* 0.0237 FIRE: 9 13:27:23 -1890.611746* 0.0196 FIRE: 10 13:27:24 -1890.611898* 0.0148 FIRE: 11 13:27:24 -1890.612011* 0.0095 FIRE: 12 13:27:24 -1890.612073* 0.0062 FIRE: 13 13:27:24 -1890.612086* 0.0092 FIRE: 14 13:27:24 -1890.612087* 0.0091 FIRE: 15 13:27:24 -1890.612090* 0.0089 FIRE: 16 13:27:24 -1890.612093* 0.0086 FIRE: 17 13:27:24 -1890.612098* 0.0083 FIRE: 18 13:27:24 -1890.612103* 0.0079 FIRE: 19 13:27:24 -1890.612109* 0.0074 FIRE: 20 13:27:24 -1890.612116* 0.0068 FIRE: 21 13:27:24 -1890.612123* 0.0061 FIRE: 22 13:27:24 -1890.612131* 0.0053 FIRE: 23 13:27:24 -1890.612139* 0.0043 FIRE: 24 13:27:24 -1890.612147* 0.0032 FIRE: 25 13:27:24 -1890.612154* 0.0023 FIRE: 26 13:27:24 -1890.612161* 0.0027 FIRE: 27 13:27:24 -1890.612167* 0.0029 FIRE: 28 13:27:24 -1890.612174* 0.0028 FIRE: 29 13:27:24 -1890.612181* 0.0023 FIRE: 30 13:27:24 -1890.612188* 0.0016 FIRE: 31 13:27:24 -1890.612194* 0.0013 FIRE: 32 13:27:24 -1890.612197* 0.0014 FIRE: 33 13:27:24 -1890.612197* 0.0014 FIRE: 34 13:27:24 -1890.612197* 0.0013 FIRE: 35 13:27:24 -1890.612197* 0.0012 FIRE: 36 13:27:24 -1890.612198* 0.0011 FIRE: 37 13:27:24 -1890.612198* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448582 Iterations: 309 Function evaluations: 588 Current VFE: 1.4485818365301384 Energy of Supercell: -1896.450764701006 Unrelaxed Cell Volume: 4789.164616016896 Current Relaxed Cell Volume: 4788.4693224183 Current Relaxation Volume: 0.6952935985955264 Current Cell: [[ 1.50465769e+01 0.00000000e+00 0.00000000e+00] [-7.52328822e+00 1.30307185e+01 0.00000000e+00] [ 1.27947466e-06 -5.01332352e-07 2.44225293e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:29 -1890.612251* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448582 Iterations: 151 Function evaluations: 334 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:31 -1890.612251* 0.0009 FIRE: 1 13:27:31 -1890.612251* 0.0008 FIRE: 2 13:27:31 -1890.612252* 0.0006 FIRE: 3 13:27:31 -1890.612253* 0.0006 FIRE: 4 13:27:31 -1890.612254* 0.0006 FIRE: 5 13:27:31 -1890.612255* 0.0005 FIRE: 6 13:27:31 -1890.612256* 0.0004 FIRE: 7 13:27:31 -1890.612256* 0.0003 FIRE: 8 13:27:31 -1890.612257* 0.0004 FIRE: 9 13:27:31 -1890.612257* 0.0005 FIRE: 10 13:27:31 -1890.612257* 0.0004 FIRE: 11 13:27:31 -1890.612257* 0.0003 FIRE: 12 13:27:31 -1890.612257* 0.0003 FIRE: 13 13:27:31 -1890.612258* 0.0002 FIRE: 14 13:27:31 -1890.612258* 0.0002 FIRE: 15 13:27:31 -1890.612258* 0.0002 FIRE: 16 13:27:31 -1890.612258* 0.0002 FIRE: 17 13:27:31 -1890.612258* 0.0001 FIRE: 18 13:27:31 -1890.612258* 0.0001 FIRE: 19 13:27:31 -1890.612258* 0.0001 FIRE: 20 13:27:31 -1890.612258* 0.0001 Optimization terminated successfully. Current function value: 1.448575 Iterations: 209 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4485745073020553 Vacancy Formation Energy (unrelaxed): 1.4556160476074638 Unrelaxed Cell Volume: 4789.164616016896 Relaxed Cell Volume: 4788.4693224183 Relaxation Volume: 0.6952935985955264 Relaxed Cell Vector: [15.046578362803064, -7.523288881263315, 13.030719268916759, 1.31886985780802e-06, -5.095189595081381e-07, 24.422526452006302] Unrelaxed Cell Vector: [15.047193525213537, -7.523596762606768, 13.031251848495643, 0.0, 0.0, 24.424074741707315] Relaxed Cell: [[ 1.50465784e+01 0.00000000e+00 0.00000000e+00] [-7.52328888e+00 1.30307193e+01 0.00000000e+00] [ 1.31886986e-06 -5.09518960e-07 2.44225265e+01]] Unrelaxed Cell: [[15.04719353 0. 0. ] [-7.52359676 13.03125185 0. ] [ 0. 0. 24.42407474]] Supercell Size: 7 Unrelaxed Cell: [[17.55505911 0. 0. ] [-8.77752956 15.20312716 0. ] [ 0. 0. 28.49475387]] Unrelaxed Cell Vector: [17.555059112749124, -8.777529556374562, 15.20312715657825, 0.0, 0.0, 28.4947538653252] Unrelaxed Cell Energy: -3011.4935754284506 Energy of Unrelaxed Cell With Vacancy: -3011.4935754284506 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:35 -3005.648027* 0.1178 FIRE: 1 13:27:35 -3005.649460* 0.1044 FIRE: 2 13:27:35 -3005.651624* 0.0776 FIRE: 3 13:27:35 -3005.653440* 0.0416 FIRE: 4 13:27:35 -3005.654212* 0.0201 FIRE: 5 13:27:35 -3005.654049* 0.0305 FIRE: 6 13:27:35 -3005.654117* 0.0293 FIRE: 7 13:27:35 -3005.654243* 0.0270 FIRE: 8 13:27:35 -3005.654405* 0.0238 FIRE: 9 13:27:35 -3005.654577* 0.0197 FIRE: 10 13:27:35 -3005.654733* 0.0149 FIRE: 11 13:27:35 -3005.654849* 0.0096 FIRE: 12 13:27:35 -3005.654915* 0.0066 FIRE: 13 13:27:35 -3005.654933* 0.0097 FIRE: 14 13:27:35 -3005.654934* 0.0096 FIRE: 15 13:27:35 -3005.654937* 0.0094 FIRE: 16 13:27:35 -3005.654941* 0.0092 FIRE: 17 13:27:35 -3005.654946* 0.0088 FIRE: 18 13:27:35 -3005.654952* 0.0084 FIRE: 19 13:27:35 -3005.654959* 0.0079 FIRE: 20 13:27:35 -3005.654966* 0.0073 FIRE: 21 13:27:35 -3005.654974* 0.0067 FIRE: 22 13:27:35 -3005.654983* 0.0059 FIRE: 23 13:27:35 -3005.654992* 0.0049 FIRE: 24 13:27:35 -3005.655002* 0.0039 FIRE: 25 13:27:35 -3005.655012* 0.0027 FIRE: 26 13:27:35 -3005.655022* 0.0029 FIRE: 27 13:27:35 -3005.655032* 0.0031 FIRE: 28 13:27:35 -3005.655042* 0.0031 FIRE: 29 13:27:35 -3005.655052* 0.0026 FIRE: 30 13:27:35 -3005.655063* 0.0017 FIRE: 31 13:27:35 -3005.655072* 0.0011 FIRE: 32 13:27:35 -3005.655077* 0.0013 FIRE: 33 13:27:35 -3005.655076* 0.0024 FIRE: 34 13:27:35 -3005.655076* 0.0023 FIRE: 35 13:27:35 -3005.655077* 0.0021 FIRE: 36 13:27:35 -3005.655078* 0.0019 FIRE: 37 13:27:35 -3005.655078* 0.0016 FIRE: 38 13:27:35 -3005.655079* 0.0012 FIRE: 39 13:27:35 -3005.655080* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448530 Iterations: 273 Function evaluations: 522 Current VFE: 1.4485296862553696 Energy of Supercell: -3011.4935754284506 Unrelaxed Cell Volume: 7605.016033767559 Current Relaxed Cell Volume: 7604.3177825478 Current Relaxation Volume: 0.6982512197591859 Current Cell: [[ 1.75546024e+01 0.00000000e+00 0.00000000e+00] [-8.77730067e+00 1.52027331e+01 0.00000000e+00] [ 1.62603031e-05 5.87796218e-05 2.84936173e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:40 -3005.655113* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448530 Iterations: 223 Function evaluations: 450 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:45 -3005.655113* 0.0009 FIRE: 1 13:27:45 -3005.655114* 0.0008 FIRE: 2 13:27:45 -3005.655114* 0.0007 FIRE: 3 13:27:45 -3005.655115* 0.0005 FIRE: 4 13:27:45 -3005.655116* 0.0005 FIRE: 5 13:27:45 -3005.655117* 0.0004 FIRE: 6 13:27:45 -3005.655118* 0.0003 FIRE: 7 13:27:45 -3005.655119* 0.0003 FIRE: 8 13:27:45 -3005.655119* 0.0003 FIRE: 9 13:27:45 -3005.655120* 0.0004 FIRE: 10 13:27:45 -3005.655120* 0.0004 FIRE: 11 13:27:45 -3005.655120* 0.0003 FIRE: 12 13:27:45 -3005.655121* 0.0003 FIRE: 13 13:27:45 -3005.655121* 0.0002 FIRE: 14 13:27:45 -3005.655121* 0.0002 FIRE: 15 13:27:45 -3005.655121* 0.0002 FIRE: 16 13:27:45 -3005.655121* 0.0002 FIRE: 17 13:27:45 -3005.655121* 0.0002 FIRE: 18 13:27:45 -3005.655121* 0.0002 FIRE: 19 13:27:45 -3005.655121* 0.0002 FIRE: 20 13:27:45 -3005.655121* 0.0001 Optimization terminated successfully. Current function value: 1.448522 Iterations: 263 Function evaluations: 568 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4485221451827783 Vacancy Formation Energy (unrelaxed): 1.4556160476072364 Unrelaxed Cell Volume: 7605.016033767559 Relaxed Cell Volume: 7604.3177825478 Relaxation Volume: 0.6982512197591859 Relaxed Cell Vector: [17.55460222758181, -8.77730166257234, 15.202732626306291, 1.816282270438145e-05, -1.1730424792569945e-06, 28.49361836025236] Unrelaxed Cell Vector: [17.555059112749124, -8.777529556374562, 15.20312715657825, 0.0, 0.0, 28.4947538653252] Relaxed Cell: [[ 1.75546022e+01 0.00000000e+00 0.00000000e+00] [-8.77730166e+00 1.52027326e+01 0.00000000e+00] [ 1.81628227e-05 -1.17304248e-06 2.84936184e+01]] Unrelaxed Cell: [[17.55505911 0. 0. ] [-8.77752956 15.20312716 0. ] [ 0. 0. 28.49475387]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.455616047603371, 1.4556160476074638, 1.4556160476072364] Formation Energy By Size: [1.4487066814781429, 1.4485745073020553, 1.4485221451827783] Relaxation Volume By Size: [0.6874107023545548, 0.6952935985955264, 0.6982512197591859] [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: [1.45561605 1.45561605] Fitting Results: (array([ 1.45561605e+00, -1.21438197e-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: [1.44870668 1.44857451] Fitting Results: (array([1.44839295, 0.03921651]), 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: [0.6874107 0.6952936] Fitting Results: (array([ 0.70612175, -2.3388813 ]), 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: [1.45561605 1.45561605] Fitting Results: (array([1.45561605e+00, 1.32628832e-10]), 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: [1.44857451 1.44852215] Fitting Results: (array([1.44843309, 0.03054649]), 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: [0.6952936 0.69825122] Fitting Results: (array([ 0.7032815 , -1.72538769]), 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: [1.45561605 1.45561605 1.45561605] Fitting Results: (array([ 1.45561605e+00, -8.23339472e-10]), array([1.5082833e-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: [1.44870668 1.44857451 1.44852215] Fitting Results: (array([1.44841094, 0.03669992]), array([6.24909252e-11]), 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: [0.6874107 0.6952936 0.69825122] Fitting Results: (array([ 0.70484848, -2.1608062 ]), array([3.12893709e-07]), 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: [1.45561605 1.45561605 1.45561605] Fitting Results: (array([ 1.45561605e+00, 7.35673527e-09, -3.48717721e-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: [1.44870668 1.44857451 1.44852215] Fitting Results: (array([ 1.44847517, -0.01595322, 0.22446107]), 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: [0.6874107 0.6952936 0.69825122] Fitting Results: (array([ 0.70030383, 1.56494823, -15.8829428 ]), 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: [1.45561605 1.45561605 1.45561605] Fitting Results: (array([ 1.45561605e+00, 3.42807737e-09, -8.17483747e-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: [1.44870668 1.44857451 1.44852215] Fitting Results: (array([1.44846362, 0.00933459, 0.5261943 ]), 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: [0.6874107 0.6952936 0.69825122] Fitting Results: (array([ 0.70112089, -0.22442595, -37.23369017]), 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: [1.45561605 1.45561605 1.45561605] Fitting Results: (array([ 1.45561605e+00, 2.13142149e-09, -2.64911450e-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: [1.44870668 1.44857451 1.44852215] Fitting Results: (array([1.4484561 , 0.01768085, 1.70517025]), 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: [0.6874107 0.6952936 0.69825122] Fitting Results: (array([ 0.70165292, -0.81500997, -120.65843384]), 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: [[1.4556160476130862, 1.4556160476068498], [1.4556160476102904], [1.4556160476003124], [1.455616047602106], [1.4556160476032747]] Formation Energy Fits By Size: [[1.4483929493678693, 1.4484330883499927], [1.4484109435760895], [1.4484751695409281], [1.448463622595486], [1.4484561038213943]] Relaxation Volume Fits By Size: [[0.7061217527726854, 0.7032815045729692], [0.7048484764014641], [0.7003038250087504], [0.7011208908452411], [0.7016529218896457]] [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" 1.4556160476068498 "source-unit" "eV" "source-std-uncert-value" 7.5410725912689625e-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" [ "hcp" ] } "host-a" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "host-b" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "host-c" { "source-value" 4.070679123617886 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.389932325697668 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.070679123617886 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 1.4484330883499927 "source-unit" "eV" "source-std-uncert-value" 4.275154273671091e-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" [ "hcp" ] } "host-a" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "host-b" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "host-c" { "source-value" 4.070679123617886 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.389932325697668 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.070679123617886 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.7032815045729692 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0029784230110358628 } "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" [ "hcp" ] } "host-a" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "host-b" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "host-c" { "source-value" 4.070679123617886 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]