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: Al fcc EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 [4.04525975883] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.18103904 0. 0. ] [ 0. 16.18103904 0. ] [ 0. 0. 16.18103904]] Unrelaxed Cell Vector: [16.18103903532, 0.0, 16.18103903532, 0.0, 0.0, 16.18103903532] Unrelaxed Cell Energy: -873.128180152 Energy of Unrelaxed Cell With Vacancy: -873.128180152 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:19 -869.040604 0.0668 FIRE: 1 00:47:19 -869.041402 0.0650 FIRE: 2 00:47:19 -869.042914 0.0612 FIRE: 3 00:47:19 -869.044980 0.0555 FIRE: 4 00:47:19 -869.047386 0.0485 FIRE: 5 00:47:19 -869.049891 0.0400 FIRE: 6 00:47:19 -869.052255 0.0304 FIRE: 7 00:47:19 -869.054273 0.0201 FIRE: 8 00:47:19 -869.055922 0.0111 FIRE: 9 00:47:19 -869.056942 0.0081 FIRE: 10 00:47:19 -869.057189 0.0139 FIRE: 11 00:47:19 -869.057214 0.0136 FIRE: 12 00:47:19 -869.057263 0.0130 FIRE: 13 00:47:19 -869.057333 0.0123 FIRE: 14 00:47:19 -869.057419 0.0112 FIRE: 15 00:47:19 -869.057516 0.0100 FIRE: 16 00:47:19 -869.057619 0.0086 FIRE: 17 00:47:19 -869.057720 0.0071 FIRE: 18 00:47:19 -869.057825 0.0052 FIRE: 19 00:47:19 -869.057924 0.0037 FIRE: 20 00:47:19 -869.058006 0.0032 FIRE: 21 00:47:19 -869.058059 0.0026 FIRE: 22 00:47:19 -869.058077 0.0040 FIRE: 23 00:47:19 -869.058078 0.0039 FIRE: 24 00:47:19 -869.058081 0.0039 FIRE: 25 00:47:19 -869.058084 0.0037 FIRE: 26 00:47:19 -869.058087 0.0035 FIRE: 27 00:47:19 -869.058092 0.0033 FIRE: 28 00:47:19 -869.058097 0.0031 FIRE: 29 00:47:19 -869.058102 0.0028 FIRE: 30 00:47:19 -869.058108 0.0025 FIRE: 31 00:47:19 -869.058114 0.0021 FIRE: 32 00:47:19 -869.058120 0.0016 FIRE: 33 00:47:19 -869.058126 0.0010 FIRE: 34 00:47:19 -869.058131 0.0007 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657659 Iterations: 389 Function evaluations: 696 Current VFE: 0.657658728229 Energy of Supercell: -873.128180152 Unrelaxed Cell Volume: 4236.61711905 Current Relaxed Cell Volume: 4231.1183061 Current Relaxation Volume: 5.49881295723 Current Cell: [[1.61740367e+01 0.00000000e+00 0.00000000e+00] [3.65505131e-05 1.61740343e+01 0.00000000e+00] [8.34762965e-05 3.94743303e-05 1.61740352e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:31 -869.059864 0.0014 FIRE: 1 00:47:31 -869.059865 0.0014 FIRE: 2 00:47:31 -869.059866 0.0013 FIRE: 3 00:47:31 -869.059867 0.0011 FIRE: 4 00:47:31 -869.059869 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657655 Iterations: 308 Function evaluations: 565 Current VFE: 0.65765467317 Energy of Supercell: -873.128180152 Unrelaxed Cell Volume: 4236.61711905 Current Relaxed Cell Volume: 4231.11692415 Current Relaxation Volume: 5.50019490785 Current Cell: [[1.61740335e+01 0.00000000e+00 0.00000000e+00] [3.87541189e-07 1.61740345e+01 0.00000000e+00] [1.01011310e-06 1.37057782e-06 1.61740330e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:41 -869.059869 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657655 Iterations: 109 Function evaluations: 275 Step Time Energy fmax FIRE: 0 00:47:46 -869.059869 0.0009 FIRE: 1 00:47:46 -869.059869 0.0009 FIRE: 2 00:47:46 -869.059869 0.0008 FIRE: 3 00:47:46 -869.059870 0.0007 FIRE: 4 00:47:46 -869.059871 0.0006 FIRE: 5 00:47:46 -869.059872 0.0005 FIRE: 6 00:47:46 -869.059873 0.0004 FIRE: 7 00:47:46 -869.059874 0.0004 FIRE: 8 00:47:46 -869.059875 0.0003 FIRE: 9 00:47:46 -869.059875 0.0002 FIRE: 10 00:47:46 -869.059876 0.0002 FIRE: 11 00:47:46 -869.059876 0.0002 FIRE: 12 00:47:46 -869.059876 0.0002 FIRE: 13 00:47:46 -869.059876 0.0002 FIRE: 14 00:47:46 -869.059876 0.0002 FIRE: 15 00:47:46 -869.059876 0.0001 FIRE: 16 00:47:46 -869.059876 0.0001 FIRE: 17 00:47:46 -869.059876 0.0001 FIRE: 18 00:47:46 -869.059876 0.0001 FIRE: 19 00:47:46 -869.059876 0.0001 Optimization terminated successfully. Current function value: 0.657647 Iterations: 181 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.657646764833 Vacancy Formation Energy (unrelaxed): 0.676919268522 Unrelaxed Cell Volume: 4236.61711905 Relaxed Cell Volume: 4231.11692415 Relaxation Volume: 5.50019490785 Relaxed Cell Vector: [16.17403692567037, 3.9058351806301517e-07, 16.174035808798692, 1.0430724082372494e-06, 1.3442749313056825e-06, 16.17403523245521] Unrelaxed Cell Vector: [16.18103903532, 0.0, 16.18103903532, 0.0, 0.0, 16.18103903532] Relaxed Cell: [[1.61740369e+01 0.00000000e+00 0.00000000e+00] [3.90583518e-07 1.61740358e+01 0.00000000e+00] [1.04307241e-06 1.34427493e-06 1.61740352e+01]] Unrelaxed Cell: [[16.18103904 0. 0. ] [ 0. 16.18103904 0. ] [ 0. 0. 16.18103904]] Supercell Size: 5 Unrelaxed Cell: [[20.22629879 0. 0. ] [ 0. 20.22629879 0. ] [ 0. 0. 20.22629879]] Unrelaxed Cell Vector: [20.22629879415, 0.0, 20.22629879415, 0.0, 0.0, 20.22629879415] Unrelaxed Cell Energy: -1705.32847686 Energy of Unrelaxed Cell With Vacancy: -1705.32847686 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:53 -1701.240901 0.0668 FIRE: 1 00:47:53 -1701.241699 0.0650 FIRE: 2 00:47:53 -1701.243211 0.0612 FIRE: 3 00:47:53 -1701.245278 0.0555 FIRE: 4 00:47:53 -1701.247685 0.0485 FIRE: 5 00:47:53 -1701.250194 0.0400 FIRE: 6 00:47:53 -1701.252567 0.0304 FIRE: 7 00:47:53 -1701.254597 0.0202 FIRE: 8 00:47:53 -1701.256272 0.0113 FIRE: 9 00:47:53 -1701.257337 0.0082 FIRE: 10 00:47:53 -1701.257659 0.0138 FIRE: 11 00:47:53 -1701.257687 0.0135 FIRE: 12 00:47:53 -1701.257740 0.0129 FIRE: 13 00:47:53 -1701.257816 0.0121 FIRE: 14 00:47:53 -1701.257910 0.0111 FIRE: 15 00:47:53 -1701.258018 0.0099 FIRE: 16 00:47:53 -1701.258132 0.0085 FIRE: 17 00:47:53 -1701.258247 0.0069 FIRE: 18 00:47:53 -1701.258370 0.0050 FIRE: 19 00:47:53 -1701.258490 0.0040 FIRE: 20 00:47:53 -1701.258599 0.0036 FIRE: 21 00:47:53 -1701.258685 0.0030 FIRE: 22 00:47:53 -1701.258746 0.0041 FIRE: 23 00:47:53 -1701.258782 0.0058 FIRE: 24 00:47:53 -1701.258805 0.0067 FIRE: 25 00:47:53 -1701.258825 0.0066 FIRE: 26 00:47:53 -1701.258848 0.0054 FIRE: 27 00:47:53 -1701.258868 0.0033 FIRE: 28 00:47:53 -1701.258872 0.0033 FIRE: 29 00:47:53 -1701.258880 0.0031 FIRE: 30 00:47:53 -1701.258892 0.0029 FIRE: 31 00:47:53 -1701.258906 0.0026 FIRE: 32 00:47:53 -1701.258920 0.0022 FIRE: 33 00:47:53 -1701.258934 0.0018 FIRE: 34 00:47:53 -1701.258946 0.0014 FIRE: 35 00:47:53 -1701.258957 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657992 Iterations: 180 Function evaluations: 395 Current VFE: 0.657991511662 Energy of Supercell: -1705.32847686 Unrelaxed Cell Volume: 8274.64281065 Current Relaxed Cell Volume: 8269.17651544 Current Relaxation Volume: 5.46629521646 Current Cell: [[ 2.02218439e+01 0.00000000e+00 0.00000000e+00] [-5.72043543e-05 2.02218439e+01 0.00000000e+00] [ 3.85019899e-05 1.30140394e-04 2.02218440e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:48:06 -1701.259828 0.0013 FIRE: 1 00:48:06 -1701.259829 0.0013 FIRE: 2 00:48:06 -1701.259831 0.0012 FIRE: 3 00:48:06 -1701.259833 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657987 Iterations: 206 Function evaluations: 415 Current VFE: 0.657987333261 Energy of Supercell: -1705.32847686 Unrelaxed Cell Volume: 8274.64281065 Current Relaxed Cell Volume: 8269.17428138 Current Relaxation Volume: 5.4685292735 Current Cell: [[ 2.02218399e+01 0.00000000e+00 0.00000000e+00] [-9.97070286e-06 2.02218462e+01 0.00000000e+00] [ 6.53499888e-05 1.36283550e-05 2.02218403e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:48:19 -1701.259833 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657987 Iterations: 167 Function evaluations: 369 Step Time Energy fmax FIRE: 0 00:48:30 -1701.259833 0.0010 FIRE: 1 00:48:30 -1701.259833 0.0009 FIRE: 2 00:48:30 -1701.259834 0.0008 FIRE: 3 00:48:30 -1701.259835 0.0007 FIRE: 4 00:48:30 -1701.259837 0.0006 FIRE: 5 00:48:30 -1701.259839 0.0006 FIRE: 6 00:48:30 -1701.259840 0.0005 FIRE: 7 00:48:30 -1701.259842 0.0004 FIRE: 8 00:48:30 -1701.259843 0.0003 FIRE: 9 00:48:30 -1701.259844 0.0004 FIRE: 10 00:48:30 -1701.259845 0.0005 FIRE: 11 00:48:30 -1701.259845 0.0005 FIRE: 12 00:48:30 -1701.259845 0.0004 FIRE: 13 00:48:30 -1701.259845 0.0004 FIRE: 14 00:48:30 -1701.259845 0.0004 FIRE: 15 00:48:30 -1701.259845 0.0004 FIRE: 16 00:48:30 -1701.259846 0.0003 FIRE: 17 00:48:30 -1701.259846 0.0003 FIRE: 18 00:48:30 -1701.259846 0.0002 FIRE: 19 00:48:30 -1701.259846 0.0002 Optimization terminated successfully. Current function value: 0.657974 Iterations: 234 Function evaluations: 506 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.657973706985 Vacancy Formation Energy (unrelaxed): 0.676919268537 Unrelaxed Cell Volume: 8274.64281065 Relaxed Cell Volume: 8269.17428138 Relaxation Volume: 5.4685292735 Relaxed Cell Vector: [20.221827906189915, -1.2120380596357657e-05, 20.22182928311494, 2.6104339386353104e-06, 2.084885236125142e-05, 20.221829706949585] Unrelaxed Cell Vector: [20.22629879415, 0.0, 20.22629879415, 0.0, 0.0, 20.22629879415] Relaxed Cell: [[ 2.02218279e+01 0.00000000e+00 0.00000000e+00] [-1.21203806e-05 2.02218293e+01 0.00000000e+00] [ 2.61043394e-06 2.08488524e-05 2.02218297e+01]] Unrelaxed Cell: [[20.22629879 0. 0. ] [ 0. 20.22629879 0. ] [ 0. 0. 20.22629879]] Supercell Size: 6 Unrelaxed Cell: [[24.27155855 0. 0. ] [ 0. 24.27155855 0. ] [ 0. 0. 24.27155855]] Unrelaxed Cell Vector: [24.271558552980004, 0.0, 24.271558552980004, 0.0, 0.0, 24.271558552980004] Unrelaxed Cell Energy: -2946.80760802 Energy of Unrelaxed Cell With Vacancy: -2946.80760802 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:48:47 -2942.720032 0.0668 FIRE: 1 00:48:47 -2942.720830 0.0650 FIRE: 2 00:48:47 -2942.722342 0.0612 FIRE: 3 00:48:47 -2942.724409 0.0555 FIRE: 4 00:48:47 -2942.726816 0.0485 FIRE: 5 00:48:47 -2942.729326 0.0400 FIRE: 6 00:48:47 -2942.731699 0.0304 FIRE: 7 00:48:47 -2942.733730 0.0202 FIRE: 8 00:48:47 -2942.735407 0.0113 FIRE: 9 00:48:47 -2942.736478 0.0082 FIRE: 10 00:48:47 -2942.736811 0.0138 FIRE: 11 00:48:47 -2942.736839 0.0135 FIRE: 12 00:48:47 -2942.736894 0.0129 FIRE: 13 00:48:47 -2942.736971 0.0121 FIRE: 14 00:48:48 -2942.737068 0.0111 FIRE: 15 00:48:48 -2942.737178 0.0098 FIRE: 16 00:48:48 -2942.737296 0.0084 FIRE: 17 00:48:48 -2942.737416 0.0069 FIRE: 18 00:48:48 -2942.737543 0.0050 FIRE: 19 00:48:48 -2942.737671 0.0040 FIRE: 20 00:48:48 -2942.737789 0.0036 FIRE: 21 00:48:48 -2942.737888 0.0031 FIRE: 22 00:48:48 -2942.737963 0.0041 FIRE: 23 00:48:48 -2942.738020 0.0058 FIRE: 24 00:48:48 -2942.738066 0.0067 FIRE: 25 00:48:48 -2942.738113 0.0067 FIRE: 26 00:48:48 -2942.738166 0.0055 FIRE: 27 00:48:48 -2942.738216 0.0034 FIRE: 28 00:48:48 -2942.738244 0.0024 FIRE: 29 00:48:48 -2942.738248 0.0023 FIRE: 30 00:48:48 -2942.738255 0.0022 FIRE: 31 00:48:48 -2942.738265 0.0020 FIRE: 32 00:48:48 -2942.738276 0.0018 FIRE: 33 00:48:48 -2942.738288 0.0015 FIRE: 34 00:48:48 -2942.738298 0.0012 FIRE: 35 00:48:48 -2942.738308 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658144 Iterations: 178 Function evaluations: 394 Current VFE: 0.658144058204 Energy of Supercell: -2946.80760802 Unrelaxed Cell Volume: 14298.5827768 Current Relaxed Cell Volume: 14293.1284408 Current Relaxation Volume: 5.45433598229 Current Cell: [[ 2.42684712e+01 0.00000000e+00 0.00000000e+00] [ 3.00447252e-05 2.42684723e+01 0.00000000e+00] [ 1.29119713e-04 -4.34897602e-05 2.42684723e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:49:05 -2942.738807 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658144 Iterations: 271 Function evaluations: 510 Step Time Energy fmax FIRE: 0 00:49:22 -2942.738807 0.0009 FIRE: 1 00:49:22 -2942.738808 0.0008 FIRE: 2 00:49:22 -2942.738810 0.0008 FIRE: 3 00:49:22 -2942.738812 0.0008 FIRE: 4 00:49:22 -2942.738815 0.0007 FIRE: 5 00:49:22 -2942.738818 0.0007 FIRE: 6 00:49:22 -2942.738821 0.0006 FIRE: 7 00:49:22 -2942.738824 0.0005 FIRE: 8 00:49:22 -2942.738827 0.0004 FIRE: 9 00:49:22 -2942.738829 0.0004 FIRE: 10 00:49:22 -2942.738830 0.0005 FIRE: 11 00:49:22 -2942.738831 0.0004 FIRE: 12 00:49:22 -2942.738831 0.0004 FIRE: 13 00:49:22 -2942.738831 0.0004 FIRE: 14 00:49:22 -2942.738831 0.0004 FIRE: 15 00:49:22 -2942.738831 0.0004 FIRE: 16 00:49:22 -2942.738831 0.0003 FIRE: 17 00:49:22 -2942.738831 0.0003 FIRE: 18 00:49:22 -2942.738832 0.0002 FIRE: 19 00:49:22 -2942.738832 0.0002 Optimization terminated successfully. Current function value: 0.658119 Iterations: 206 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.65811929076 Vacancy Formation Energy (unrelaxed): 0.676919268563 Unrelaxed Cell Volume: 14298.5827768 Relaxed Cell Volume: 14293.1284408 Relaxation Volume: 5.45433598229 Relaxed Cell Vector: [24.268460948158314, 4.621518391981593e-05, 24.26846144142025, 5.765432718712345e-06, -3.931780741284087e-05, 24.268456008009068] Unrelaxed Cell Vector: [24.271558552980004, 0.0, 24.271558552980004, 0.0, 0.0, 24.271558552980004] Relaxed Cell: [[ 2.42684609e+01 0.00000000e+00 0.00000000e+00] [ 4.62151839e-05 2.42684614e+01 0.00000000e+00] [ 5.76543272e-06 -3.93178074e-05 2.42684560e+01]] Unrelaxed Cell: [[24.27155855 0. 0. ] [ 0. 24.27155855 0. ] [ 0. 0. 24.27155855]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6769192685221697, 0.676919268536949, 0.6769192685628695] Formation Energy By Size: [0.6576467648332027, 0.6579737069848761, 0.658119290760169] Relaxation Volume By Size: [5.500194907853256, 5.468529273504828, 5.454335982291013] [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: [0.67691927 0.67691927] Fitting Results: (array([ 6.76919269e-01, -1.93826627e-09]), 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: [0.65764676 0.65797371] Fitting Results: (array([ 0.65831673, -0.04287766]), 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: [5.50019491 5.46852927] Fitting Results: (array([5.43530631, 4.15287008]), 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: [0.67691927 0.67691927] Fitting Results: (array([ 6.76919269e-01, -7.69074421e-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: [0.65797371 0.65811929] Fitting Results: (array([ 0.65831927, -0.04319519]), 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: [5.46852927 5.45433598] Fitting Results: (array([5.4348397 , 4.21119629]), 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: [0.67691927 0.67691927 0.67691927] Fitting Results: (array([ 6.76919269e-01, -3.40109798e-09]), array([1.14783893e-22]), 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: [0.65764676 0.65797371 0.65811929] Fitting Results: (array([ 0.65831785, -0.04295841]), array([3.49730104e-13]), 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: [5.50019491 5.46852927 5.45433598] Fitting Results: (array([5.43510109, 4.16770231]), array([1.18004817e-08]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.67691927 0.67691927 0.67691927] Fitting Results: (array([ 6.76919269e-01, -3.26395350e-08, 1.01505582e-07]), 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: [0.65764676 0.65797371 0.65811929] Fitting Results: (array([ 0.65832132, -0.04457232, 0.00560294]), 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: [5.50019491 5.46852927 5.45433598] Fitting Results: (array([ 5.43446271, 4.46416057, -1.02919891]), 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: [0.67691927 0.67691927 0.67691927] Fitting Results: (array([ 6.76919269e-01, -1.88333032e-08, 1.96210918e-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: [0.65764676 0.65797371 0.65811929] Fitting Results: (array([ 0.65832072, -0.04381024, 0.01083052]), 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: [5.50019491 5.46852927 5.45433598] Fitting Results: (array([ 5.4345725 , 4.32417458, -1.98944786]), 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: [0.67691927 0.67691927 0.67691927] Fitting Results: (array([ 6.76919269e-01, -1.42981966e-08, 5.23172062e-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: [0.65764676 0.65797371 0.65811929] Fitting Results: (array([ 0.65832034, -0.04355991, 0.02887823]), 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: [5.50019491 5.46852927 5.45433598] Fitting Results: (array([ 5.43464324, 4.27819163, -5.30461583]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.6769192685524547, 0.6769192685984748]) list([0.6769192685726951]) list([0.6769192686356568]) list([0.6769192686248282]) list([0.6769192686178516])] Formation Energy Fits By Size: [list([0.6583167282587625, 0.6583192684734832]) list([0.6583178454731773]) list([0.6583213208323968]) list([0.6583207231217254]) list([0.6583203380375761])] Relaxation Volume Fits By Size: [list([5.435306312876965, 5.43483970315116]) list([5.435101092779853]) list([5.434462707213751]) list([5.43457250014197]) list([5.434643235898184])] [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" 0.6769192685984748 "source-unit" "eV" "source-std-uncert-value" 2.4767444301715558e-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" 4.04525975883 "source-unit" "angstrom" } "host-b" { "source-value" 4.04525975883 "source-unit" "angstrom" } "host-c" { "source-value" 4.04525975883 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4106569537185987 "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" 4.04525975883 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04525975883 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04525975883 "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" [ "Al" ] } } { "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" 0.6583192684734832 "source-unit" "eV" "source-std-uncert-value" 2.485233337832517e-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" 4.04525975883 "source-unit" "angstrom" } "host-b" { "source-value" 4.04525975883 "source-unit" "angstrom" } "host-c" { "source-value" 4.04525975883 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4106569537185987 "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" 4.04525975883 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04525975883 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04525975883 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.43483970315116 "source-unit" "angstrom^3" "source-std-uncert-value" 0.022064128660429914 } "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" 4.04525975883 "source-unit" "angstrom" } "host-b" { "source-value" 4.04525975883 "source-unit" "angstrom" } "host-c" { "source-value" 4.04525975883 "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" [ "Al" ] } } ]