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_Angelo_Moody_NiAlH__MO_418978237058_004 [3.5200003385499996] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000135 0. 0. ] [ 0. 14.08000135 0. ] [ 0. 0. 14.08000135]] Unrelaxed Cell Vector: [14.080001354199998, 0.0, 14.080001354199998, 0.0, 0.0, 14.080001354199998] Unrelaxed Cell Energy: -1139.20000322 Energy of Unrelaxed Cell With Vacancy: -1139.20000322 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:37:43 -1133.057999 0.3970 FIRE: 1 19:37:43 -1133.077390 0.3508 FIRE: 2 19:37:43 -1133.106991 0.2640 FIRE: 3 19:37:43 -1133.133372 0.1477 FIRE: 4 19:37:43 -1133.146198 0.0759 FIRE: 5 19:37:43 -1133.145006 0.0948 FIRE: 6 19:37:43 -1133.145777 0.0907 FIRE: 7 19:37:43 -1133.147203 0.0826 FIRE: 8 19:37:43 -1133.149067 0.0710 FIRE: 9 19:37:43 -1133.151092 0.0562 FIRE: 10 19:37:43 -1133.152984 0.0393 FIRE: 11 19:37:43 -1133.154484 0.0280 FIRE: 12 19:37:43 -1133.155423 0.0161 FIRE: 13 19:37:43 -1133.155788 0.0199 FIRE: 14 19:37:43 -1133.155802 0.0197 FIRE: 15 19:37:43 -1133.155830 0.0193 FIRE: 16 19:37:43 -1133.155871 0.0188 FIRE: 17 19:37:43 -1133.155924 0.0181 FIRE: 18 19:37:43 -1133.155987 0.0173 FIRE: 19 19:37:43 -1133.156058 0.0163 FIRE: 20 19:37:43 -1133.156135 0.0152 FIRE: 21 19:37:43 -1133.156225 0.0139 FIRE: 22 19:37:43 -1133.156327 0.0122 FIRE: 23 19:37:43 -1133.156439 0.0104 FIRE: 24 19:37:43 -1133.156558 0.0082 FIRE: 25 19:37:43 -1133.156681 0.0087 FIRE: 26 19:37:43 -1133.156804 0.0091 FIRE: 27 19:37:43 -1133.156925 0.0090 FIRE: 28 19:37:43 -1133.157045 0.0085 FIRE: 29 19:37:43 -1133.157161 0.0077 FIRE: 30 19:37:43 -1133.157266 0.0059 FIRE: 31 19:37:43 -1133.157340 0.0029 FIRE: 32 19:37:43 -1133.157356 0.0022 FIRE: 33 19:37:43 -1133.157357 0.0022 FIRE: 34 19:37:43 -1133.157359 0.0021 FIRE: 35 19:37:43 -1133.157361 0.0020 FIRE: 36 19:37:43 -1133.157364 0.0019 FIRE: 37 19:37:44 -1133.157367 0.0017 FIRE: 38 19:37:44 -1133.157370 0.0016 FIRE: 39 19:37:44 -1133.157373 0.0014 FIRE: 40 19:37:44 -1133.157377 0.0012 FIRE: 41 19:37:44 -1133.157380 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591840 Iterations: 422 Function evaluations: 762 Current VFE: 1.59183976808 Energy of Supercell: -1139.20000322 Unrelaxed Cell Volume: 2791.3101174 Current Relaxed Cell Volume: 2789.33931282 Current Relaxation Volume: 1.97080457843 Current Cell: [[ 1.40766861e+01 0.00000000e+00 0.00000000e+00] [ 4.33109964e-07 1.40766876e+01 0.00000000e+00] [-1.10956442e-06 6.08047069e-07 1.40766869e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:37:57 -1133.158163 0.0010 FIRE: 1 19:37:57 -1133.158164 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591839 Iterations: 116 Function evaluations: 285 Current VFE: 1.59183890631 Energy of Supercell: -1139.20000322 Unrelaxed Cell Volume: 2791.3101174 Current Relaxed Cell Volume: 2789.33915862 Current Relaxation Volume: 1.97095877783 Current Cell: [[ 1.40766862e+01 0.00000000e+00 0.00000000e+00] [ 4.31900675e-07 1.40766866e+01 0.00000000e+00] [-1.13462999e-06 6.24244842e-07 1.40766870e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:38:02 -1133.158164 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591839 Iterations: 99 Function evaluations: 260 Step Time Energy fmax FIRE: 0 19:38:07 -1133.158164 0.0009 FIRE: 1 19:38:07 -1133.158165 0.0009 FIRE: 2 19:38:07 -1133.158166 0.0008 FIRE: 3 19:38:07 -1133.158168 0.0006 FIRE: 4 19:38:07 -1133.158169 0.0005 FIRE: 5 19:38:07 -1133.158171 0.0004 FIRE: 6 19:38:07 -1133.158171 0.0003 FIRE: 7 19:38:07 -1133.158171 0.0003 FIRE: 8 19:38:07 -1133.158171 0.0003 FIRE: 9 19:38:07 -1133.158171 0.0002 FIRE: 10 19:38:07 -1133.158171 0.0002 FIRE: 11 19:38:07 -1133.158171 0.0002 FIRE: 12 19:38:07 -1133.158171 0.0002 FIRE: 13 19:38:07 -1133.158171 0.0002 FIRE: 14 19:38:07 -1133.158171 0.0001 FIRE: 15 19:38:07 -1133.158171 0.0001 FIRE: 16 19:38:07 -1133.158171 0.0001 FIRE: 17 19:38:07 -1133.158172 0.0001 FIRE: 18 19:38:07 -1133.158171 0.0001 FIRE: 19 19:38:07 -1133.158171 0.0001 Optimization terminated successfully. Current function value: 1.591832 Iterations: 162 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.59183171324 Vacancy Formation Energy (unrelaxed): 1.6920039679 Unrelaxed Cell Volume: 2791.3101174 Relaxed Cell Volume: 2789.33915862 Relaxation Volume: 1.97095877783 Relaxed Cell Vector: [14.076687627100462, 4.434241311898517e-07, 14.076687625961009, -1.136593445401475e-06, 6.45358704467701e-07, 14.076687695315037] Unrelaxed Cell Vector: [14.080001354199998, 0.0, 14.080001354199998, 0.0, 0.0, 14.080001354199998] Relaxed Cell: [[ 1.40766876e+01 0.00000000e+00 0.00000000e+00] [ 4.43424131e-07 1.40766876e+01 0.00000000e+00] [-1.13659345e-06 6.45358704e-07 1.40766877e+01]] Unrelaxed Cell: [[14.08000135 0. 0. ] [ 0. 14.08000135 0. ] [ 0. 0. 14.08000135]] Supercell Size: 5 Unrelaxed Cell: [[17.60000169 0. 0. ] [ 0. 17.60000169 0. ] [ 0. 0. 17.60000169]] Unrelaxed Cell Vector: [17.60000169275, 0.0, 17.60000169275, 0.0, 0.0, 17.60000169275] Unrelaxed Cell Energy: -2225.0000063 Energy of Unrelaxed Cell With Vacancy: -2225.0000063 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:38:12 -2218.858002 0.3970 FIRE: 1 19:38:12 -2218.877393 0.3508 FIRE: 2 19:38:12 -2218.906995 0.2640 FIRE: 3 19:38:12 -2218.933375 0.1477 FIRE: 4 19:38:12 -2218.946202 0.0759 FIRE: 5 19:38:12 -2218.945009 0.0948 FIRE: 6 19:38:12 -2218.945781 0.0907 FIRE: 7 19:38:12 -2218.947207 0.0826 FIRE: 8 19:38:12 -2218.949073 0.0710 FIRE: 9 19:38:12 -2218.951099 0.0562 FIRE: 10 19:38:12 -2218.952993 0.0394 FIRE: 11 19:38:12 -2218.954496 0.0280 FIRE: 12 19:38:12 -2218.955437 0.0162 FIRE: 13 19:38:12 -2218.955804 0.0199 FIRE: 14 19:38:12 -2218.955818 0.0197 FIRE: 15 19:38:12 -2218.955846 0.0193 FIRE: 16 19:38:12 -2218.955887 0.0188 FIRE: 17 19:38:12 -2218.955940 0.0181 FIRE: 18 19:38:12 -2218.956002 0.0173 FIRE: 19 19:38:12 -2218.956073 0.0163 FIRE: 20 19:38:12 -2218.956151 0.0152 FIRE: 21 19:38:12 -2218.956242 0.0139 FIRE: 22 19:38:12 -2218.956345 0.0123 FIRE: 23 19:38:12 -2218.956460 0.0104 FIRE: 24 19:38:12 -2218.956584 0.0083 FIRE: 25 19:38:12 -2218.956715 0.0088 FIRE: 26 19:38:12 -2218.956849 0.0091 FIRE: 27 19:38:12 -2218.956988 0.0092 FIRE: 28 19:38:12 -2218.957131 0.0087 FIRE: 29 19:38:12 -2218.957279 0.0079 FIRE: 30 19:38:12 -2218.957424 0.0061 FIRE: 31 19:38:12 -2218.957548 0.0033 FIRE: 32 19:38:12 -2218.957622 0.0027 FIRE: 33 19:38:12 -2218.957633 0.0043 FIRE: 34 19:38:12 -2218.957636 0.0042 FIRE: 35 19:38:12 -2218.957641 0.0040 FIRE: 36 19:38:12 -2218.957648 0.0036 FIRE: 37 19:38:12 -2218.957656 0.0032 FIRE: 38 19:38:12 -2218.957665 0.0027 FIRE: 39 19:38:12 -2218.957674 0.0022 FIRE: 40 19:38:12 -2218.957682 0.0016 FIRE: 41 19:38:12 -2218.957690 0.0014 FIRE: 42 19:38:12 -2218.957697 0.0016 FIRE: 43 19:38:12 -2218.957704 0.0017 FIRE: 44 19:38:12 -2218.957710 0.0016 FIRE: 45 19:38:12 -2218.957715 0.0012 FIRE: 46 19:38:12 -2218.957718 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591887 Iterations: 319 Function evaluations: 603 Current VFE: 1.59188720719 Energy of Supercell: -2225.0000063 Unrelaxed Cell Volume: 5451.77757304 Current Relaxed Cell Volume: 5449.8076338 Current Relaxation Volume: 1.96993924124 Current Cell: [[ 1.75978823e+01 0.00000000e+00 0.00000000e+00] [ 3.69065040e-07 1.75978813e+01 0.00000000e+00] [ 4.53055919e-07 -4.63139481e-07 1.75978811e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:38:28 -2218.958119 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591887 Iterations: 103 Function evaluations: 267 Step Time Energy fmax FIRE: 0 19:38:35 -2218.958119 0.0009 FIRE: 1 19:38:35 -2218.958120 0.0008 FIRE: 2 19:38:35 -2218.958120 0.0006 FIRE: 3 19:38:35 -2218.958121 0.0004 FIRE: 4 19:38:35 -2218.958122 0.0004 FIRE: 5 19:38:35 -2218.958123 0.0005 FIRE: 6 19:38:35 -2218.958123 0.0004 FIRE: 7 19:38:35 -2218.958124 0.0003 FIRE: 8 19:38:35 -2218.958124 0.0002 FIRE: 9 19:38:35 -2218.958124 0.0003 FIRE: 10 19:38:35 -2218.958124 0.0003 FIRE: 11 19:38:35 -2218.958124 0.0003 FIRE: 12 19:38:35 -2218.958124 0.0002 FIRE: 13 19:38:35 -2218.958124 0.0002 FIRE: 14 19:38:35 -2218.958124 0.0001 FIRE: 15 19:38:35 -2218.958125 0.0001 FIRE: 16 19:38:35 -2218.958125 0.0001 FIRE: 17 19:38:35 -2218.958125 0.0001 FIRE: 18 19:38:35 -2218.958125 0.0001 FIRE: 19 19:38:35 -2218.958125 0.0001 Optimization terminated successfully. Current function value: 1.591882 Iterations: 160 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.59188163305 Vacancy Formation Energy (unrelaxed): 1.69200396791 Unrelaxed Cell Volume: 5451.77757304 Relaxed Cell Volume: 5449.8076338 Relaxation Volume: 1.96993924124 Relaxed Cell Vector: [17.59788098337551, 3.7283627439734975e-07, 17.597881524729374, 4.6113842257472234e-07, -4.6825868129903044e-07, 17.597881015035366] Unrelaxed Cell Vector: [17.60000169275, 0.0, 17.60000169275, 0.0, 0.0, 17.60000169275] Relaxed Cell: [[ 1.75978810e+01 0.00000000e+00 0.00000000e+00] [ 3.72836274e-07 1.75978815e+01 0.00000000e+00] [ 4.61138423e-07 -4.68258681e-07 1.75978810e+01]] Unrelaxed Cell: [[17.60000169 0. 0. ] [ 0. 17.60000169 0. ] [ 0. 0. 17.60000169]] Supercell Size: 6 Unrelaxed Cell: [[21.12000203 0. 0. ] [ 0. 21.12000203 0. ] [ 0. 0. 21.12000203]] Unrelaxed Cell Vector: [21.120002031299997, 0.0, 21.120002031299997, 0.0, 0.0, 21.120002031299997] Unrelaxed Cell Energy: -3844.80001088 Energy of Unrelaxed Cell With Vacancy: -3844.80001088 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:38:44 -3838.658007 0.3970 FIRE: 1 19:38:44 -3838.677398 0.3508 FIRE: 2 19:38:44 -3838.706999 0.2640 FIRE: 3 19:38:44 -3838.733380 0.1477 FIRE: 4 19:38:44 -3838.746207 0.0759 FIRE: 5 19:38:44 -3838.745014 0.0948 FIRE: 6 19:38:44 -3838.745786 0.0907 FIRE: 7 19:38:45 -3838.747212 0.0826 FIRE: 8 19:38:45 -3838.749077 0.0710 FIRE: 9 19:38:45 -3838.751104 0.0562 FIRE: 10 19:38:45 -3838.752997 0.0394 FIRE: 11 19:38:45 -3838.754500 0.0280 FIRE: 12 19:38:45 -3838.755442 0.0162 FIRE: 13 19:38:45 -3838.755808 0.0199 FIRE: 14 19:38:45 -3838.755822 0.0197 FIRE: 15 19:38:45 -3838.755850 0.0193 FIRE: 16 19:38:45 -3838.755891 0.0188 FIRE: 17 19:38:45 -3838.755944 0.0181 FIRE: 18 19:38:45 -3838.756007 0.0173 FIRE: 19 19:38:45 -3838.756078 0.0163 FIRE: 20 19:38:45 -3838.756156 0.0152 FIRE: 21 19:38:45 -3838.756247 0.0139 FIRE: 22 19:38:45 -3838.756350 0.0123 FIRE: 23 19:38:45 -3838.756465 0.0104 FIRE: 24 19:38:45 -3838.756590 0.0083 FIRE: 25 19:38:45 -3838.756720 0.0088 FIRE: 26 19:38:45 -3838.756855 0.0091 FIRE: 27 19:38:45 -3838.756994 0.0092 FIRE: 28 19:38:45 -3838.757137 0.0087 FIRE: 29 19:38:45 -3838.757287 0.0079 FIRE: 30 19:38:45 -3838.757435 0.0062 FIRE: 31 19:38:45 -3838.757566 0.0034 FIRE: 32 19:38:45 -3838.757653 0.0024 FIRE: 33 19:38:45 -3838.757685 0.0042 FIRE: 34 19:38:45 -3838.757688 0.0041 FIRE: 35 19:38:45 -3838.757694 0.0039 FIRE: 36 19:38:45 -3838.757702 0.0036 FIRE: 37 19:38:45 -3838.757712 0.0031 FIRE: 38 19:38:45 -3838.757723 0.0027 FIRE: 39 19:38:45 -3838.757734 0.0021 FIRE: 40 19:38:45 -3838.757745 0.0016 FIRE: 41 19:38:45 -3838.757757 0.0015 FIRE: 42 19:38:46 -3838.757769 0.0016 FIRE: 43 19:38:46 -3838.757781 0.0017 FIRE: 44 19:38:46 -3838.757793 0.0016 FIRE: 45 19:38:46 -3838.757806 0.0013 FIRE: 46 19:38:46 -3838.757816 0.0011 FIRE: 47 19:38:46 -3838.757824 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591956 Iterations: 372 Function evaluations: 683 Current VFE: 1.59195561633 Energy of Supercell: -3844.80001088 Unrelaxed Cell Volume: 9420.67164621 Current Relaxed Cell Volume: 9418.7033487 Current Relaxation Volume: 1.96829751408 Current Cell: [[ 2.11185313e+01 0.00000000e+00 0.00000000e+00] [ 6.71963211e-07 2.11185299e+01 0.00000000e+00] [-1.26322863e-06 1.20130158e-06 2.11185319e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:39:12 -3838.758055 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591956 Iterations: 115 Function evaluations: 282 Step Time Energy fmax FIRE: 0 19:39:23 -3838.758055 0.0009 FIRE: 1 19:39:23 -3838.758056 0.0009 FIRE: 2 19:39:23 -3838.758058 0.0009 FIRE: 3 19:39:23 -3838.758061 0.0008 FIRE: 4 19:39:23 -3838.758063 0.0007 FIRE: 5 19:39:23 -3838.758066 0.0005 FIRE: 6 19:39:23 -3838.758069 0.0004 FIRE: 7 19:39:23 -3838.758071 0.0004 FIRE: 8 19:39:23 -3838.758073 0.0003 FIRE: 9 19:39:23 -3838.758075 0.0003 FIRE: 10 19:39:23 -3838.758076 0.0004 FIRE: 11 19:39:23 -3838.758077 0.0003 FIRE: 12 19:39:23 -3838.758077 0.0002 FIRE: 13 19:39:23 -3838.758077 0.0002 FIRE: 14 19:39:23 -3838.758077 0.0002 FIRE: 15 19:39:23 -3838.758078 0.0002 FIRE: 16 19:39:23 -3838.758078 0.0001 FIRE: 17 19:39:23 -3838.758078 0.0001 FIRE: 18 19:39:23 -3838.758078 0.0001 FIRE: 19 19:39:23 -3838.758078 0.0001 Optimization terminated successfully. Current function value: 1.591933 Iterations: 170 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.59193304291 Vacancy Formation Energy (unrelaxed): 1.69200396791 Unrelaxed Cell Volume: 9420.67164621 Relaxed Cell Volume: 9418.7033487 Relaxation Volume: 1.96829751408 Relaxed Cell Vector: [21.118528772898458, 6.866784419615588e-07, 21.118529147050324, -1.295618547739897e-06, 1.2325756667239897e-06, 21.118530188664728] Unrelaxed Cell Vector: [21.120002031299997, 0.0, 21.120002031299997, 0.0, 0.0, 21.120002031299997] Relaxed Cell: [[ 2.11185288e+01 0.00000000e+00 0.00000000e+00] [ 6.86678442e-07 2.11185291e+01 0.00000000e+00] [-1.29561855e-06 1.23257567e-06 2.11185302e+01]] Unrelaxed Cell: [[21.12000203 0. 0. ] [ 0. 21.12000203 0. ] [ 0. 0. 21.12000203]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.692003967902565, 1.692003967911205, 1.6920039679089314] Formation Energy By Size: [1.5918317132418451, 1.591881633045432, 1.5919330429128422] Relaxation Volume By Size: [1.9709587778334026, 1.9699392412412635, 1.9682975140804047] [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: [1.69200397 1.69200397] Fitting Results: (array([ 1.69200397e+00, -1.13318464e-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: [1.59183171 1.59188163] Fitting Results: (array([ 1.59193401, -0.00654686]), 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: [1.97095878 1.96993924] Fitting Results: (array([1.96886956, 0.13370972]), 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: [1.69200397 1.69200397] Fitting Results: (array([1.69200397e+00, 6.74739471e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.59188163 1.59193304] Fitting Results: (array([ 1.59200366, -0.01525348]), 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: [1.96993924 1.96829751] Fitting Results: (array([1.96604239, 0.48710586]), 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: [1.69200397 1.69200397 1.69200397] Fitting Results: (array([ 1.69200397e+00, -6.73474120e-10]), array([1.13366624e-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: [1.59183171 1.59188163 1.59193304] Fitting Results: (array([ 1.59196464, -0.00876093]), array([2.62948732e-10]), 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: [1.97095878 1.96993924 1.96829751] Fitting Results: (array([1.96762614, 0.22357763]), array([4.33207281e-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: [1.69200397 1.69200397 1.69200397] Fitting Results: (array([ 1.69200397e+00, 8.51527271e-09, -3.19001009e-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: [1.59183171 1.59188163 1.59193304] Fitting Results: (array([ 1.59205994, -0.0530146 , 0.15363317]), 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: [1.97095878 1.96993924 1.96829751] Fitting Results: (array([ 1.96375819, 2.019806 , -6.23587389]), 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: [1.69200397 1.69200397 1.69200397] Fitting Results: (array([ 1.69200397e+00, 4.17639618e-09, -6.16630925e-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: [1.59183171 1.59188163 1.59193304] Fitting Results: (array([ 1.59204355, -0.03211826, 0.29697387]), 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: [1.97095878 1.96993924 1.96829751] Fitting Results: (array([ 1.96442342, 1.17163668, -12.05398281]), 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: [1.69200397 1.69200397 1.69200397] Fitting Results: (array([ 1.69200397e+00, 2.75115079e-09, -1.64416984e-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: [1.59183171 1.59188163 1.59193304] Fitting Results: (array([ 1.59203299, -0.02525417, 0.79184396]), 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: [1.97095878 1.96993924 1.96829751] Fitting Results: (array([ 1.96485201, 0.89302783, -32.1404493 ]), 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([1.692003967920269, 1.6920039679058079]) list([1.6920039679139092]) list([1.6920039678941234]) list([1.6920039678975265]) list([1.6920039678997176])] Formation Energy Fits By Size: [list([1.5919340079213253, 1.5920036608625814]) list([1.5919646420521167]) list([1.592059936748894]) list([1.5920435474626093]) list([1.5920329884167939])] Relaxation Volume Fits By Size: [list([1.9688695635052476, 1.9660423943539505]) list([1.9676261433712536]) list([1.9637581914634976]) list([1.9644234223031543]) list([1.9648520073428766])] [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" 1.6920039679058079 "source-unit" "eV" "source-std-uncert-value" 2.2573420665142587e-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" 3.5200003385499996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200003385499996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200003385499996 "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" 4.450000012593794 "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" 3.5200003385499996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200003385499996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200003385499996 "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" 1.5920036608625814 "source-unit" "eV" "source-std-uncert-value" 6.063443494240537e-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" 3.5200003385499996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200003385499996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200003385499996 "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" 4.450000012593794 "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" 3.5200003385499996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200003385499996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200003385499996 "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" 1.9660423943539505 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003190321563300531 } "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" 3.5200003385499996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200003385499996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200003385499996 "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" ] } } ]