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_MendelevKramerBecker_2008_Al__MO_106969701023_005 [4.045259781181812] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.18103912 0. 0. ] [ 0. 16.18103912 0. ] [ 0. 0. 16.18103912]] Unrelaxed Cell Vector: [16.18103912472725, 0.0, 16.18103912472725, 0.0, 0.0, 16.18103912472725] Unrelaxed Cell Energy: -873.128180152419 Energy of Unrelaxed Cell With Vacancy: -873.128180152419 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:49 -869.040604* 0.0668 FIRE: 1 16:36:49 -869.041402* 0.0650 FIRE: 2 16:36:49 -869.042914* 0.0612 FIRE: 3 16:36:49 -869.044980* 0.0555 FIRE: 4 16:36:49 -869.047386* 0.0485 FIRE: 5 16:36:49 -869.049890* 0.0400 FIRE: 6 16:36:49 -869.052255* 0.0304 FIRE: 7 16:36:49 -869.054273* 0.0201 FIRE: 8 16:36:49 -869.055922* 0.0111 FIRE: 9 16:36:49 -869.056942* 0.0081 FIRE: 10 16:36:49 -869.057189* 0.0139 FIRE: 11 16:36:49 -869.057214* 0.0136 FIRE: 12 16:36:49 -869.057263* 0.0130 FIRE: 13 16:36:49 -869.057333* 0.0123 FIRE: 14 16:36:49 -869.057419* 0.0112 FIRE: 15 16:36:49 -869.057516* 0.0100 FIRE: 16 16:36:49 -869.057619* 0.0086 FIRE: 17 16:36:49 -869.057720* 0.0071 FIRE: 18 16:36:49 -869.057825* 0.0052 FIRE: 19 16:36:49 -869.057924* 0.0037 FIRE: 20 16:36:49 -869.058006* 0.0032 FIRE: 21 16:36:49 -869.058059* 0.0026 FIRE: 22 16:36:49 -869.058077* 0.0040 FIRE: 23 16:36:49 -869.058078* 0.0039 FIRE: 24 16:36:49 -869.058081* 0.0039 FIRE: 25 16:36:49 -869.058084* 0.0037 FIRE: 26 16:36:49 -869.058087* 0.0035 FIRE: 27 16:36:49 -869.058092* 0.0033 FIRE: 28 16:36:49 -869.058097* 0.0031 FIRE: 29 16:36:49 -869.058102* 0.0028 FIRE: 30 16:36:49 -869.058108* 0.0025 FIRE: 31 16:36:49 -869.058114* 0.0021 FIRE: 32 16:36:49 -869.058120* 0.0016 FIRE: 33 16:36:49 -869.058126* 0.0010 FIRE: 34 16:36:49 -869.058131* 0.0007 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657659 Iterations: 275 Function evaluations: 533 Current VFE: 0.6576587299808807 Energy of Supercell: -873.128180152419 Unrelaxed Cell Volume: 4236.6171892823895 Current Relaxed Cell Volume: 4231.118564573939 Current Relaxation Volume: 5.498624708450734 Current Cell: [[1.61740350e+01 0.00000000e+00 0.00000000e+00] [3.79302139e-05 1.61740372e+01 0.00000000e+00] [1.59053486e-05 9.38670638e-05 1.61740350e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:55 -869.059864* 0.0014 FIRE: 1 16:36:55 -869.059865* 0.0014 FIRE: 2 16:36:55 -869.059866* 0.0013 FIRE: 3 16:36:55 -869.059867* 0.0011 FIRE: 4 16:36:55 -869.059869* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657655 Iterations: 330 Function evaluations: 604 Current VFE: 0.6576546738585876 Energy of Supercell: -873.128180152419 Unrelaxed Cell Volume: 4236.6171892823895 Current Relaxed Cell Volume: 4231.116946134999 Current Relaxation Volume: 5.5002431473903926 Current Cell: [[1.61740344e+01 0.00000000e+00 0.00000000e+00] [9.94882014e-07 1.61740328e+01 0.00000000e+00] [2.05066248e-07 1.13724858e-07 1.61740338e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:01 -869.059869* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657655 Iterations: 97 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:04 -869.059869* 0.0009 FIRE: 1 16:37:04 -869.059869* 0.0009 FIRE: 2 16:37:04 -869.059869* 0.0008 FIRE: 3 16:37:04 -869.059870* 0.0007 FIRE: 4 16:37:04 -869.059871* 0.0006 FIRE: 5 16:37:04 -869.059872* 0.0005 FIRE: 6 16:37:04 -869.059873* 0.0004 FIRE: 7 16:37:04 -869.059874* 0.0004 FIRE: 8 16:37:04 -869.059875* 0.0003 FIRE: 9 16:37:04 -869.059875* 0.0002 FIRE: 10 16:37:04 -869.059876* 0.0002 FIRE: 11 16:37:04 -869.059876* 0.0002 FIRE: 12 16:37:04 -869.059876* 0.0002 FIRE: 13 16:37:04 -869.059876* 0.0002 FIRE: 14 16:37:04 -869.059876* 0.0002 FIRE: 15 16:37:04 -869.059876* 0.0001 FIRE: 16 16:37:04 -869.059876* 0.0001 FIRE: 17 16:37:04 -869.059876* 0.0001 FIRE: 18 16:37:04 -869.059876* 0.0001 FIRE: 19 16:37:04 -869.059876* 0.0001 FIRE: 20 16:37:04 -869.059876* 0.0001 Optimization terminated successfully. Current function value: 0.657647 Iterations: 183 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6576467655000897 Vacancy Formation Energy (unrelaxed): 0.6769193100034272 Unrelaxed Cell Volume: 4236.6171892823895 Relaxed Cell Volume: 4231.116946134999 Relaxation Volume: 5.5002431473903926 Relaxed Cell Vector: [16.174035879528432, 9.862895585770764e-07, 16.17403552043713, 2.0873859492132196e-07, 1.1712409036565655e-07, 16.174035577456568] Unrelaxed Cell Vector: [16.18103912472725, 0.0, 16.18103912472725, 0.0, 0.0, 16.18103912472725] Relaxed Cell: [[1.61740359e+01 0.00000000e+00 0.00000000e+00] [9.86289559e-07 1.61740355e+01 0.00000000e+00] [2.08738595e-07 1.17124090e-07 1.61740356e+01]] Unrelaxed Cell: [[16.18103912 0. 0. ] [ 0. 16.18103912 0. ] [ 0. 0. 16.18103912]] Supercell Size: 5 Unrelaxed Cell: [[20.22629891 0. 0. ] [ 0. 20.22629891 0. ] [ 0. 0. 20.22629891]] Unrelaxed Cell Vector: [20.22629890590906, 0.0, 20.22629890590906, 0.0, 0.0, 20.22629890590906] Unrelaxed Cell Energy: -1705.328476860546 Energy of Unrelaxed Cell With Vacancy: -1705.328476860546 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:08 -1701.240901* 0.0668 FIRE: 1 16:37:08 -1701.241699* 0.0650 FIRE: 2 16:37:08 -1701.243211* 0.0612 FIRE: 3 16:37:08 -1701.245278* 0.0555 FIRE: 4 16:37:08 -1701.247685* 0.0485 FIRE: 5 16:37:08 -1701.250194* 0.0400 FIRE: 6 16:37:08 -1701.252567* 0.0304 FIRE: 7 16:37:08 -1701.254597* 0.0202 FIRE: 8 16:37:08 -1701.256272* 0.0113 FIRE: 9 16:37:08 -1701.257337* 0.0082 FIRE: 10 16:37:08 -1701.257659* 0.0138 FIRE: 11 16:37:08 -1701.257686* 0.0135 FIRE: 12 16:37:08 -1701.257740* 0.0129 FIRE: 13 16:37:08 -1701.257816* 0.0121 FIRE: 14 16:37:08 -1701.257910* 0.0111 FIRE: 15 16:37:08 -1701.258018* 0.0099 FIRE: 16 16:37:08 -1701.258132* 0.0085 FIRE: 17 16:37:08 -1701.258247* 0.0069 FIRE: 18 16:37:08 -1701.258370* 0.0050 FIRE: 19 16:37:08 -1701.258490* 0.0040 FIRE: 20 16:37:08 -1701.258599* 0.0036 FIRE: 21 16:37:08 -1701.258685* 0.0030 FIRE: 22 16:37:08 -1701.258746* 0.0041 FIRE: 23 16:37:08 -1701.258782* 0.0058 FIRE: 24 16:37:08 -1701.258805* 0.0067 FIRE: 25 16:37:08 -1701.258825* 0.0066 FIRE: 26 16:37:08 -1701.258848* 0.0054 FIRE: 27 16:37:08 -1701.258867* 0.0033 FIRE: 28 16:37:08 -1701.258872* 0.0033 FIRE: 29 16:37:08 -1701.258880* 0.0031 FIRE: 30 16:37:08 -1701.258892* 0.0029 FIRE: 31 16:37:08 -1701.258906* 0.0026 FIRE: 32 16:37:08 -1701.258920* 0.0022 FIRE: 33 16:37:08 -1701.258934* 0.0018 FIRE: 34 16:37:08 -1701.258946* 0.0014 FIRE: 35 16:37:08 -1701.258957* 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657992 Iterations: 258 Function evaluations: 502 Current VFE: 0.6579915055801848 Energy of Supercell: -1705.328476860546 Unrelaxed Cell Volume: 8274.642947817172 Current Relaxed Cell Volume: 8269.176117721774 Current Relaxation Volume: 5.466830095398109 Current Cell: [[ 2.02218441e+01 0.00000000e+00 0.00000000e+00] [ 1.34418625e-04 2.02218443e+01 0.00000000e+00] [-1.47102644e-06 -1.71853564e-05 2.02218424e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:16 -1701.259828* 0.0013 FIRE: 1 16:37:16 -1701.259829* 0.0013 FIRE: 2 16:37:16 -1701.259831* 0.0012 FIRE: 3 16:37:16 -1701.259833* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657987 Iterations: 177 Function evaluations: 379 Current VFE: 0.657987325073691 Energy of Supercell: -1705.328476860546 Unrelaxed Cell Volume: 8274.642947817172 Current Relaxed Cell Volume: 8269.17345224724 Current Relaxation Volume: 5.4694955699324055 Current Cell: [[ 2.02218425e+01 0.00000000e+00 0.00000000e+00] [-1.81627091e-06 2.02218423e+01 0.00000000e+00] [-2.43833590e-06 -1.58962037e-05 2.02218395e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:22 -1701.259833* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657987 Iterations: 135 Function evaluations: 306 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:27 -1701.259833* 0.0010 FIRE: 1 16:37:27 -1701.259833* 0.0009 FIRE: 2 16:37:27 -1701.259834* 0.0008 FIRE: 3 16:37:27 -1701.259835* 0.0007 FIRE: 4 16:37:27 -1701.259837* 0.0006 FIRE: 5 16:37:27 -1701.259839* 0.0006 FIRE: 6 16:37:27 -1701.259840* 0.0005 FIRE: 7 16:37:27 -1701.259842* 0.0004 FIRE: 8 16:37:27 -1701.259843* 0.0003 FIRE: 9 16:37:27 -1701.259844* 0.0004 FIRE: 10 16:37:27 -1701.259845* 0.0005 FIRE: 11 16:37:27 -1701.259845* 0.0005 FIRE: 12 16:37:27 -1701.259845* 0.0004 FIRE: 13 16:37:27 -1701.259845* 0.0004 FIRE: 14 16:37:27 -1701.259845* 0.0004 FIRE: 15 16:37:27 -1701.259845* 0.0004 FIRE: 16 16:37:27 -1701.259846* 0.0003 FIRE: 17 16:37:27 -1701.259846* 0.0003 FIRE: 18 16:37:27 -1701.259846* 0.0002 FIRE: 19 16:37:27 -1701.259846* 0.0002 FIRE: 20 16:37:27 -1701.259846* 0.0001 Optimization terminated successfully. Current function value: 0.657974 Iterations: 172 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6579737069557723 Vacancy Formation Energy (unrelaxed): 0.6769193100165012 Unrelaxed Cell Volume: 8274.642947817172 Relaxed Cell Volume: 8269.17345224724 Relaxation Volume: 5.4694955699324055 Relaxed Cell Vector: [20.221829357000782, -1.877654367619372e-06, 20.22182886927093, -2.479214302013242e-06, -1.5430358263078387e-05, 20.22182925292943] Unrelaxed Cell Vector: [20.22629890590906, 0.0, 20.22629890590906, 0.0, 0.0, 20.22629890590906] Relaxed Cell: [[ 2.02218294e+01 0.00000000e+00 0.00000000e+00] [-1.87765437e-06 2.02218289e+01 0.00000000e+00] [-2.47921430e-06 -1.54303583e-05 2.02218293e+01]] Unrelaxed Cell: [[20.22629891 0. 0. ] [ 0. 20.22629891 0. ] [ 0. 0. 20.22629891]] Supercell Size: 6 Unrelaxed Cell: [[24.27155869 0. 0. ] [ 0. 24.27155869 0. ] [ 0. 0. 24.27155869]] Unrelaxed Cell Vector: [24.271558687090874, 0.0, 24.271558687090874, 0.0, 0.0, 24.271558687090874] Unrelaxed Cell Energy: -2946.807608016351 Energy of Unrelaxed Cell With Vacancy: -2946.807608016351 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:32 -2942.720032* 0.0668 FIRE: 1 16:37:32 -2942.720830* 0.0650 FIRE: 2 16:37:32 -2942.722342* 0.0612 FIRE: 3 16:37:32 -2942.724409* 0.0555 FIRE: 4 16:37:32 -2942.726816* 0.0485 FIRE: 5 16:37:32 -2942.729326* 0.0400 FIRE: 6 16:37:32 -2942.731699* 0.0304 FIRE: 7 16:37:32 -2942.733730* 0.0202 FIRE: 8 16:37:32 -2942.735407* 0.0113 FIRE: 9 16:37:32 -2942.736478* 0.0082 FIRE: 10 16:37:32 -2942.736811* 0.0138 FIRE: 11 16:37:32 -2942.736839* 0.0135 FIRE: 12 16:37:32 -2942.736894* 0.0129 FIRE: 13 16:37:32 -2942.736971* 0.0121 FIRE: 14 16:37:32 -2942.737068* 0.0111 FIRE: 15 16:37:32 -2942.737178* 0.0098 FIRE: 16 16:37:32 -2942.737296* 0.0084 FIRE: 17 16:37:32 -2942.737416* 0.0069 FIRE: 18 16:37:32 -2942.737543* 0.0050 FIRE: 19 16:37:32 -2942.737671* 0.0040 FIRE: 20 16:37:32 -2942.737789* 0.0036 FIRE: 21 16:37:32 -2942.737888* 0.0031 FIRE: 22 16:37:33 -2942.737963* 0.0041 FIRE: 23 16:37:33 -2942.738020* 0.0058 FIRE: 24 16:37:33 -2942.738066* 0.0067 FIRE: 25 16:37:33 -2942.738113* 0.0067 FIRE: 26 16:37:33 -2942.738166* 0.0055 FIRE: 27 16:37:33 -2942.738216* 0.0034 FIRE: 28 16:37:33 -2942.738244* 0.0024 FIRE: 29 16:37:33 -2942.738248* 0.0023 FIRE: 30 16:37:33 -2942.738255* 0.0022 FIRE: 31 16:37:33 -2942.738265* 0.0020 FIRE: 32 16:37:33 -2942.738276* 0.0018 FIRE: 33 16:37:33 -2942.738288* 0.0015 FIRE: 34 16:37:33 -2942.738298* 0.0012 FIRE: 35 16:37:33 -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: 0.6581440572217616 Energy of Supercell: -2946.807608016351 Unrelaxed Cell Volume: 14298.58301382806 Current Relaxed Cell Volume: 14293.126241139944 Current Relaxation Volume: 5.4567726881159615 Current Cell: [[ 2.42684716e+01 0.00000000e+00 0.00000000e+00] [-4.33060720e-05 2.42684667e+01 0.00000000e+00] [ 1.29406760e-04 2.92379130e-05 2.42684738e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:38 -2942.738807* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658144 Iterations: 243 Function evaluations: 482 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:45 -2942.738807* 0.0009 FIRE: 1 16:37:45 -2942.738808* 0.0008 FIRE: 2 16:37:45 -2942.738810* 0.0008 FIRE: 3 16:37:45 -2942.738812* 0.0008 FIRE: 4 16:37:45 -2942.738815* 0.0007 FIRE: 5 16:37:45 -2942.738818* 0.0007 FIRE: 6 16:37:45 -2942.738821* 0.0006 FIRE: 7 16:37:45 -2942.738824* 0.0005 FIRE: 8 16:37:45 -2942.738827* 0.0004 FIRE: 9 16:37:45 -2942.738829* 0.0004 FIRE: 10 16:37:45 -2942.738830* 0.0005 FIRE: 11 16:37:45 -2942.738831* 0.0004 FIRE: 12 16:37:45 -2942.738831* 0.0004 FIRE: 13 16:37:45 -2942.738831* 0.0004 FIRE: 14 16:37:45 -2942.738831* 0.0004 FIRE: 15 16:37:45 -2942.738831* 0.0004 FIRE: 16 16:37:45 -2942.738831* 0.0003 FIRE: 17 16:37:45 -2942.738831* 0.0003 FIRE: 18 16:37:45 -2942.738832* 0.0002 FIRE: 19 16:37:45 -2942.738832* 0.0002 FIRE: 20 16:37:45 -2942.738832* 0.0001 Optimization terminated successfully. Current function value: 0.658119 Iterations: 263 Function evaluations: 565 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6581192871681196 Vacancy Formation Energy (unrelaxed): 0.6769193100180928 Unrelaxed Cell Volume: 14298.58301382806 Relaxed Cell Volume: 14293.126241139944 Relaxation Volume: 5.4567726881159615 Relaxed Cell Vector: [24.268460062104978, -1.4664641799948707e-05, 24.268459916387215, 5.656549477531927e-06, 4.9951896961511965e-05, 24.26846018296054] Unrelaxed Cell Vector: [24.271558687090874, 0.0, 24.271558687090874, 0.0, 0.0, 24.271558687090874] Relaxed Cell: [[ 2.42684601e+01 0.00000000e+00 0.00000000e+00] [-1.46646418e-05 2.42684599e+01 0.00000000e+00] [ 5.65654948e-06 4.99518970e-05 2.42684602e+01]] Unrelaxed Cell: [[24.27155869 0. 0. ] [ 0. 24.27155869 0. ] [ 0. 0. 24.27155869]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6769193100034272, 0.6769193100165012, 0.6769193100180928] Formation Energy By Size: [0.6576467655000897, 0.6579737069557723, 0.6581192871681196] Relaxation Volume By Size: [5.5002431473903926, 5.4694955699324055, 5.4567726881159615] [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: [0.67691931 0.67691931] Fitting Results: (array([ 6.76919310e-01, -1.71462333e-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: [0.65764677 0.65797371] Fitting Results: (array([ 0.65831673, -0.04287757]), 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: [5.50024315 5.46949557] Fitting Results: (array([5.43723582, 4.03246917]), 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: [0.67691931 0.67691931] Fitting Results: (array([ 6.76919310e-01, -4.72280361e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.65797371 0.65811929] Fitting Results: (array([ 0.65831926, -0.04319413]), 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: [5.46949557 5.45677269] Fitting Results: (array([5.4392962 , 3.77492098]), 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: [0.67691931 0.67691931 0.67691931] Fitting Results: (array([ 6.76919310e-01, -1.39866276e-09]), array([5.35379934e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.65764677 0.65797371 0.65811929] Fitting Results: (array([ 0.65831784, -0.04295807]), array([3.47605707e-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: [5.50024315 5.46949557 5.45677269] Fitting Results: (array([5.438142 , 3.9669752]), array([2.30085452e-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: [0.67691931 0.67691931 0.67691931] Fitting Results: (array([ 6.76919310e-01, 4.91592093e-09, -2.19220162e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.65764677 0.65797371 0.65811929] Fitting Results: (array([ 0.65832131, -0.04456707, 0.0055859 ]), 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: [5.50024315 5.46949557 5.45677269] Fitting Results: (array([5.44096088, 2.6579191 , 4.5445829 ]), 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: [0.67691931 0.67691931 0.67691931] Fitting Results: (array([ 6.76919310e-01, 1.93420868e-09, -4.23753930e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.65764677 0.65797371 0.65811929] Fitting Results: (array([ 0.65832071, -0.04380731, 0.01079757]), 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: [5.50024315 5.46949557 5.45677269] Fitting Results: (array([5.44047608, 3.27604831, 8.78470687]), 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: [0.67691931 0.67691931 0.67691931] Fitting Results: (array([ 6.76919310e-01, 9.54768134e-10, -1.12988727e-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: [0.65764677 0.65797371 0.65811929] Fitting Results: (array([ 0.65832033, -0.04355774, 0.02879039]), 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: [5.50024315 5.46949557 5.45677269] Fitting Results: (array([ 5.44016373, 3.47909299, 23.4233307 ]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.6769193100302177, 0.6769193100202793], [0.6769193100258466], [0.6769193100122494], [0.676919310014588], [0.6769193100160943]] Formation Energy Fits By Size: [[0.6583167274994389, 0.6583192599872782], [0.6583178413154861], [0.6583213061032804], [0.6583207102107389], [0.6583203262979468]] Relaxation Volume Fits By Size: [[5.437235816533859, 5.439296202104363], [5.438141996802903], [5.44096088448583], [5.440476077263578], [5.440163732870889]] [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" 0.6769193100202793 "source-unit" "eV" "source-std-uncert-value" 2.4770053641988334e-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" 4.045259781181812 "source-unit" "angstrom" } "host-b" { "source-value" 4.045259781181812 "source-unit" "angstrom" } "host-c" { "source-value" 4.045259781181812 "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" 3.4106569537186253 "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" 4.045259781181812 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.045259781181812 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.045259781181812 "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" 0.6583192599872782 "source-unit" "eV" "source-std-uncert-value" 2.4854419086378085e-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" 4.045259781181812 "source-unit" "angstrom" } "host-b" { "source-value" 4.045259781181812 "source-unit" "angstrom" } "host-c" { "source-value" 4.045259781181812 "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" 3.4106569537186253 "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" 4.045259781181812 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.045259781181812 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.045259781181812 "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" 5.439296202104363 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018895846775316787 } "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" 4.045259781181812 "source-unit" "angstrom" } "host-b" { "source-value" 4.045259781181812 "source-unit" "angstrom" } "host-c" { "source-value" 4.045259781181812 "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" ] } } ]