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: Cu fcc MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_002 [3.619999974966049] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.4799999 0. 0. ] [ 0. 14.4799999 0. ] [ 0. 0. 14.4799999]] Unrelaxed Cell Vector: [14.479999899864197, 0.0, 14.479999899864197, 0.0, 0.0, 14.479999899864197] Unrelaxed Cell Energy: -906.2400000109128 Energy of Unrelaxed Cell With Vacancy: -906.2400000109128 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:40 -901.487786* 0.1218 FIRE: 1 19:10:40 -901.490105* 0.1147 FIRE: 2 19:10:40 -901.494238* 0.1012 FIRE: 3 19:10:40 -901.499304* 0.0822 FIRE: 4 19:10:40 -901.504289* 0.0590 FIRE: 5 19:10:40 -901.508307* 0.0335 FIRE: 6 19:10:40 -901.510856* 0.0257 FIRE: 7 19:10:40 -901.511967* 0.0220 FIRE: 8 19:10:40 -901.512079* 0.0314 FIRE: 9 19:10:40 -901.512166* 0.0307 FIRE: 10 19:10:40 -901.512333* 0.0292 FIRE: 11 19:10:40 -901.512565* 0.0271 FIRE: 12 19:10:40 -901.512844* 0.0244 FIRE: 13 19:10:40 -901.513147* 0.0211 FIRE: 14 19:10:40 -901.513448* 0.0173 FIRE: 15 19:10:40 -901.513724* 0.0131 FIRE: 16 19:10:40 -901.513977* 0.0081 FIRE: 17 19:10:40 -901.514169* 0.0052 FIRE: 18 19:10:40 -901.514268* 0.0043 FIRE: 19 19:10:40 -901.514267* 0.0089 FIRE: 20 19:10:40 -901.514271* 0.0088 FIRE: 21 19:10:40 -901.514278* 0.0086 FIRE: 22 19:10:40 -901.514289* 0.0083 FIRE: 23 19:10:40 -901.514303* 0.0080 FIRE: 24 19:10:40 -901.514318* 0.0075 FIRE: 25 19:10:40 -901.514336* 0.0069 FIRE: 26 19:10:40 -901.514354* 0.0063 FIRE: 27 19:10:40 -901.514374* 0.0056 FIRE: 28 19:10:40 -901.514396* 0.0047 FIRE: 29 19:10:40 -901.514417* 0.0036 FIRE: 30 19:10:40 -901.514436* 0.0024 FIRE: 31 19:10:40 -901.514451* 0.0019 FIRE: 32 19:10:40 -901.514462* 0.0020 FIRE: 33 19:10:40 -901.514468* 0.0031 FIRE: 34 19:10:40 -901.514473* 0.0038 FIRE: 35 19:10:40 -901.514479* 0.0041 FIRE: 36 19:10:40 -901.514486* 0.0037 FIRE: 37 19:10:40 -901.514493* 0.0027 FIRE: 38 19:10:40 -901.514496* 0.0014 FIRE: 39 19:10:40 -901.514496* 0.0014 FIRE: 40 19:10:40 -901.514497* 0.0013 FIRE: 41 19:10:40 -901.514498* 0.0012 FIRE: 42 19:10:40 -901.514499* 0.0011 FIRE: 43 19:10:40 -901.514500* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.184177 Iterations: 530 Function evaluations: 907 Current VFE: 1.1841772556455226 Energy of Supercell: -906.2400000109128 Unrelaxed Cell Volume: 3036.0273290134573 Current Relaxed Cell Volume: 3033.0260166107796 Current Relaxation Volume: 3.0013124026777405 Current Cell: [[ 1.44752268e+01 0.00000000e+00 0.00000000e+00] [-1.37826603e-07 1.44752270e+01 0.00000000e+00] [ 2.94714689e-07 2.77360712e-07 1.44752268e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:50 -901.515823* 0.0015 FIRE: 1 19:10:50 -901.515823* 0.0014 FIRE: 2 19:10:50 -901.515825* 0.0012 FIRE: 3 19:10:50 -901.515826* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.184174 Iterations: 154 Function evaluations: 345 Current VFE: 1.1841740392142128 Energy of Supercell: -906.2400000109128 Unrelaxed Cell Volume: 3036.0273290134573 Current Relaxed Cell Volume: 3033.0240203038643 Current Relaxation Volume: 3.003308709593057 Current Cell: [[ 1.44752236e+01 0.00000000e+00 0.00000000e+00] [-1.36828558e-07 1.44752238e+01 0.00000000e+00] [ 3.01067028e-07 2.83552364e-07 1.44752237e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:00 -901.515826* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.184174 Iterations: 119 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:05 -901.515826* 0.0010 FIRE: 1 19:11:05 -901.515826* 0.0009 FIRE: 2 19:11:05 -901.515827* 0.0008 FIRE: 3 19:11:05 -901.515828* 0.0006 FIRE: 4 19:11:05 -901.515828* 0.0005 FIRE: 5 19:11:05 -901.515829* 0.0004 FIRE: 6 19:11:05 -901.515829* 0.0003 FIRE: 7 19:11:05 -901.515830* 0.0002 FIRE: 8 19:11:05 -901.515830* 0.0004 FIRE: 9 19:11:05 -901.515830* 0.0004 FIRE: 10 19:11:05 -901.515830* 0.0004 FIRE: 11 19:11:05 -901.515830* 0.0003 FIRE: 12 19:11:05 -901.515830* 0.0003 FIRE: 13 19:11:06 -901.515830* 0.0003 FIRE: 14 19:11:06 -901.515830* 0.0003 FIRE: 15 19:11:06 -901.515830* 0.0002 FIRE: 16 19:11:06 -901.515830* 0.0002 FIRE: 17 19:11:06 -901.515830* 0.0001 FIRE: 18 19:11:06 -901.515830* 0.0001 FIRE: 19 19:11:06 -901.515830* 0.0001 FIRE: 20 19:11:06 -901.515830* 0.0001 Optimization terminated successfully. Current function value: 1.184170 Iterations: 168 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1841699793694715 Vacancy Formation Energy (unrelaxed): 1.2122144576692335 Unrelaxed Cell Volume: 3036.0273290134573 Relaxed Cell Volume: 3033.0240203038643 Relaxation Volume: 3.003308709593057 Relaxed Cell Vector: [14.475218438602813, -1.399728677286697e-07, 14.475218373231149, 2.985722297536075e-07, 2.903704737818317e-07, 14.475218543095785] Unrelaxed Cell Vector: [14.479999899864197, 0.0, 14.479999899864197, 0.0, 0.0, 14.479999899864197] Relaxed Cell: [[ 1.44752184e+01 0.00000000e+00 0.00000000e+00] [-1.39972868e-07 1.44752184e+01 0.00000000e+00] [ 2.98572230e-07 2.90370474e-07 1.44752185e+01]] Unrelaxed Cell: [[14.4799999 0. 0. ] [ 0. 14.4799999 0. ] [ 0. 0. 14.4799999]] Supercell Size: 5 Unrelaxed Cell: [[18.09999987 0. 0. ] [ 0. 18.09999987 0. ] [ 0. 0. 18.09999987]] Unrelaxed Cell Vector: [18.099999874830246, 0.0, 18.099999874830246, 0.0, 0.0, 18.099999874830246] Unrelaxed Cell Energy: -1770.0000000213324 Energy of Unrelaxed Cell With Vacancy: -1770.0000000213324 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:16 -1765.247786* 0.1218 FIRE: 1 19:11:16 -1765.250105* 0.1147 FIRE: 2 19:11:16 -1765.254238* 0.1012 FIRE: 3 19:11:16 -1765.259306* 0.0822 FIRE: 4 19:11:16 -1765.264296* 0.0590 FIRE: 5 19:11:16 -1765.268332* 0.0336 FIRE: 6 19:11:16 -1765.270922* 0.0257 FIRE: 7 19:11:16 -1765.272116* 0.0219 FIRE: 8 19:11:16 -1765.272371* 0.0308 FIRE: 9 19:11:17 -1765.272463* 0.0301 FIRE: 10 19:11:17 -1765.272641* 0.0286 FIRE: 11 19:11:17 -1765.272890* 0.0264 FIRE: 12 19:11:17 -1765.273190* 0.0237 FIRE: 13 19:11:17 -1765.273517* 0.0203 FIRE: 14 19:11:17 -1765.273846* 0.0165 FIRE: 15 19:11:17 -1765.274153* 0.0123 FIRE: 16 19:11:17 -1765.274443* 0.0076 FIRE: 17 19:11:17 -1765.274681* 0.0054 FIRE: 18 19:11:17 -1765.274834* 0.0045 FIRE: 19 19:11:17 -1765.274896* 0.0098 FIRE: 20 19:11:17 -1765.274901* 0.0097 FIRE: 21 19:11:17 -1765.274911* 0.0095 FIRE: 22 19:11:17 -1765.274925* 0.0092 FIRE: 23 19:11:17 -1765.274943* 0.0088 FIRE: 24 19:11:17 -1765.274964* 0.0083 FIRE: 25 19:11:17 -1765.274988* 0.0077 FIRE: 26 19:11:17 -1765.275013* 0.0071 FIRE: 27 19:11:17 -1765.275043* 0.0063 FIRE: 28 19:11:17 -1765.275075* 0.0054 FIRE: 29 19:11:17 -1765.275110* 0.0044 FIRE: 30 19:11:17 -1765.275147* 0.0032 FIRE: 31 19:11:17 -1765.275183* 0.0026 FIRE: 32 19:11:17 -1765.275217* 0.0024 FIRE: 33 19:11:17 -1765.275251* 0.0029 FIRE: 34 19:11:17 -1765.275286* 0.0035 FIRE: 35 19:11:17 -1765.275322* 0.0037 FIRE: 36 19:11:17 -1765.275358* 0.0032 FIRE: 37 19:11:17 -1765.275389* 0.0021 FIRE: 38 19:11:17 -1765.275404* 0.0006 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.183914 Iterations: 319 Function evaluations: 594 Current VFE: 1.1839136341975518 Energy of Supercell: -1770.0000000213324 Unrelaxed Cell Volume: 5929.740876979413 Current Relaxed Cell Volume: 5926.73311438215 Current Relaxation Volume: 3.0077625972626265 Current Cell: [[1.80969387e+01 0.00000000e+00 0.00000000e+00] [2.58625335e-06 1.80969393e+01 0.00000000e+00] [5.83841411e-06 7.65250284e-06 1.80969392e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:35 -1765.276086* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.183914 Iterations: 181 Function evaluations: 374 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:45 -1765.276086* 0.0010 FIRE: 1 19:11:45 -1765.276087* 0.0009 FIRE: 2 19:11:45 -1765.276088* 0.0008 FIRE: 3 19:11:45 -1765.276089* 0.0007 FIRE: 4 19:11:45 -1765.276090* 0.0005 FIRE: 5 19:11:45 -1765.276091* 0.0003 FIRE: 6 19:11:45 -1765.276091* 0.0002 FIRE: 7 19:11:45 -1765.276092* 0.0003 FIRE: 8 19:11:45 -1765.276092* 0.0003 FIRE: 9 19:11:45 -1765.276092* 0.0004 FIRE: 10 19:11:45 -1765.276092* 0.0004 FIRE: 11 19:11:45 -1765.276092* 0.0004 FIRE: 12 19:11:45 -1765.276092* 0.0004 FIRE: 13 19:11:45 -1765.276092* 0.0003 FIRE: 14 19:11:45 -1765.276092* 0.0003 FIRE: 15 19:11:45 -1765.276092* 0.0002 FIRE: 16 19:11:45 -1765.276092* 0.0002 FIRE: 17 19:11:45 -1765.276092* 0.0001 FIRE: 18 19:11:45 -1765.276092* 0.0001 FIRE: 19 19:11:45 -1765.276092* 0.0001 FIRE: 20 19:11:45 -1765.276092* 0.0001 Optimization terminated successfully. Current function value: 1.183908 Iterations: 185 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.183907562118975 Vacancy Formation Energy (unrelaxed): 1.2122144576699156 Unrelaxed Cell Volume: 5929.740876979413 Relaxed Cell Volume: 5926.73311438215 Relaxation Volume: 3.0077625972626265 Relaxed Cell Vector: [18.096935634093818, 2.6640666940129974e-06, 18.096934726787936, 5.877808970618776e-06, 7.488297622175281e-06, 18.096935435025046] Unrelaxed Cell Vector: [18.099999874830246, 0.0, 18.099999874830246, 0.0, 0.0, 18.099999874830246] Relaxed Cell: [[1.80969356e+01 0.00000000e+00 0.00000000e+00] [2.66406669e-06 1.80969347e+01 0.00000000e+00] [5.87780897e-06 7.48829762e-06 1.80969354e+01]] Unrelaxed Cell: [[18.09999987 0. 0. ] [ 0. 18.09999987 0. ] [ 0. 0. 18.09999987]] Supercell Size: 6 Unrelaxed Cell: [[21.71999985 0. 0. ] [ 0. 21.71999985 0. ] [ 0. 0. 21.71999985]] Unrelaxed Cell Vector: [21.719999849796295, 0.0, 21.719999849796295, 0.0, 0.0, 21.719999849796295] Unrelaxed Cell Energy: -3058.5600000366744 Energy of Unrelaxed Cell With Vacancy: -3058.5600000366744 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:57 -3053.807786* 0.1218 FIRE: 1 19:11:57 -3053.810105* 0.1147 FIRE: 2 19:11:58 -3053.814238* 0.1012 FIRE: 3 19:11:58 -3053.819306* 0.0822 FIRE: 4 19:11:58 -3053.824296* 0.0590 FIRE: 5 19:11:58 -3053.828332* 0.0336 FIRE: 6 19:11:58 -3053.830922* 0.0257 FIRE: 7 19:11:58 -3053.832117* 0.0219 FIRE: 8 19:11:58 -3053.832377* 0.0308 FIRE: 9 19:11:58 -3053.832470* 0.0301 FIRE: 10 19:11:58 -3053.832649* 0.0286 FIRE: 11 19:11:58 -3053.832900* 0.0264 FIRE: 12 19:11:58 -3053.833203* 0.0237 FIRE: 13 19:11:58 -3053.833533* 0.0203 FIRE: 14 19:11:58 -3053.833867* 0.0165 FIRE: 15 19:11:58 -3053.834181* 0.0123 FIRE: 16 19:11:58 -3053.834478* 0.0076 FIRE: 17 19:11:58 -3053.834726* 0.0054 FIRE: 18 19:11:58 -3053.834894* 0.0045 FIRE: 19 19:11:58 -3053.834975* 0.0098 FIRE: 20 19:11:58 -3053.834998* 0.0142 FIRE: 21 19:11:59 -3053.835007* 0.0140 FIRE: 22 19:11:59 -3053.835025* 0.0137 FIRE: 23 19:11:59 -3053.835052* 0.0131 FIRE: 24 19:11:59 -3053.835085* 0.0124 FIRE: 25 19:11:59 -3053.835123* 0.0115 FIRE: 26 19:11:59 -3053.835164* 0.0105 FIRE: 27 19:11:59 -3053.835207* 0.0094 FIRE: 28 19:11:59 -3053.835254* 0.0080 FIRE: 29 19:11:59 -3053.835302* 0.0064 FIRE: 30 19:11:59 -3053.835349* 0.0045 FIRE: 31 19:11:59 -3053.835392* 0.0025 FIRE: 32 19:11:59 -3053.835428* 0.0027 FIRE: 33 19:11:59 -3053.835459* 0.0036 FIRE: 34 19:11:59 -3053.835490* 0.0049 FIRE: 35 19:11:59 -3053.835525* 0.0054 FIRE: 36 19:11:59 -3053.835570* 0.0052 FIRE: 37 19:11:59 -3053.835622* 0.0041 FIRE: 38 19:11:59 -3053.835668* 0.0026 FIRE: 39 19:11:59 -3053.835691* 0.0010 FIRE: 40 19:11:59 -3053.835683* 0.0028 FIRE: 41 19:11:59 -3053.835685* 0.0027 FIRE: 42 19:11:59 -3053.835688* 0.0024 FIRE: 43 19:12:00 -3053.835692* 0.0020 FIRE: 44 19:12:00 -3053.835696* 0.0015 FIRE: 45 19:12:00 -3053.835699* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.183904 Iterations: 538 Function evaluations: 923 Current VFE: 1.1839035414204773 Energy of Supercell: -3058.5600000366744 Unrelaxed Cell Volume: 10246.592235420434 Current Relaxed Cell Volume: 10243.577184629616 Current Relaxation Volume: 3.01505079081835 Current Cell: [[2.17178691e+01 0.00000000e+00 0.00000000e+00] [8.94352807e-07 2.17178685e+01 0.00000000e+00] [2.62751726e-07 3.79562413e-08 2.17178702e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:56 -3053.836096* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.183904 Iterations: 126 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:11 -3053.836096* 0.0010 FIRE: 1 19:13:11 -3053.836097* 0.0009 FIRE: 2 19:13:11 -3053.836098* 0.0007 FIRE: 3 19:13:11 -3053.836099* 0.0006 FIRE: 4 19:13:11 -3053.836100* 0.0004 FIRE: 5 19:13:11 -3053.836101* 0.0002 FIRE: 6 19:13:11 -3053.836101* 0.0003 FIRE: 7 19:13:11 -3053.836102* 0.0005 FIRE: 8 19:13:11 -3053.836102* 0.0006 FIRE: 9 19:13:11 -3053.836103* 0.0005 FIRE: 10 19:13:11 -3053.836103* 0.0004 FIRE: 11 19:13:11 -3053.836103* 0.0001 FIRE: 12 19:13:11 -3053.836103* 0.0001 FIRE: 13 19:13:11 -3053.836104* 0.0001 FIRE: 14 19:13:11 -3053.836104* 0.0001 FIRE: 15 19:13:11 -3053.836104* 0.0001 FIRE: 16 19:13:11 -3053.836104* 0.0001 FIRE: 17 19:13:11 -3053.836104* 0.0001 FIRE: 18 19:13:11 -3053.836104* 0.0000 FIRE: 19 19:13:12 -3053.836104* 0.0000 FIRE: 20 19:13:12 -3053.836104* 0.0000 Optimization terminated successfully. Current function value: 1.183896 Iterations: 183 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1838963658815373 Vacancy Formation Energy (unrelaxed): 1.2122144576655955 Unrelaxed Cell Volume: 10246.592235420434 Relaxed Cell Volume: 10243.577184629616 Relaxation Volume: 3.01505079081835 Relaxed Cell Vector: [21.717871533430035, 8.876635358293687e-07, 21.71787126502423, 2.752327484449296e-07, 3.728834309183711e-08, 21.71787098202863] Unrelaxed Cell Vector: [21.719999849796295, 0.0, 21.719999849796295, 0.0, 0.0, 21.719999849796295] Relaxed Cell: [[2.17178715e+01 0.00000000e+00 0.00000000e+00] [8.87663536e-07 2.17178713e+01 0.00000000e+00] [2.75232748e-07 3.72883431e-08 2.17178710e+01]] Unrelaxed Cell: [[21.71999985 0. 0. ] [ 0. 21.71999985 0. ] [ 0. 0. 21.71999985]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2122144576692335, 1.2122144576699156, 1.2122144576655955] Formation Energy By Size: [1.1841699793694715, 1.183907562118975, 1.1838963658815373] Relaxation Volume By Size: [3.003308709593057, 3.0077625972626265, 3.01505079081835] [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: [1.21221446 1.21221446] Fitting Results: (array([ 1.21221446e+00, -8.94901277e-11]), 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: [1.18416998 1.18390756] Fitting Results: (array([1.18363224, 0.03441538]), 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: [3.00330871 3.0077626 ] Fitting Results: (array([ 3.01243553, -0.58411642]), 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: [1.21221446 1.21221446] Fitting Results: (array([1.21221446e+00, 1.28183729e-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: [1.18390756 1.18389637] Fitting Results: (array([1.18388099, 0.00332196]), 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: [3.0077626 3.01505079] Fitting Results: (array([ 3.02506205, -2.16243105]), 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: [1.21221446 1.21221446 1.21221446] Fitting Results: (array([1.21221446e+00, 2.59214897e-10]), array([6.52273979e-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: [1.18416998 1.18390756 1.18389637] Fitting Results: (array([1.18374164, 0.02650839]), array([3.35358273e-09]), 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: [3.00330871 3.0077626 3.01505079] Fitting Results: (array([ 3.01798881, -0.98547857]), array([8.64090646e-06]), 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: [1.21221446 1.21221446 1.21221446] Fitting Results: (array([ 1.21221446e+00, 7.22914954e-09, -2.41971645e-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: [1.18416998 1.18390756 1.18389637] Fitting Results: (array([ 1.18408196, -0.13153204, 0.54866084]), 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: [3.00330871 3.0077626 3.01505079] Fitting Results: (array([ 3.0352636 , -9.00767572, 27.85025027]), 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: [1.21221446 1.21221446 1.21221446] Fitting Results: (array([ 1.21221446e+00, 3.93798412e-09, -4.67732687e-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: [1.18416998 1.18390756 1.18389637] Fitting Results: (array([ 1.18402343, -0.05690621, 1.06056479]), 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: [3.00330871 3.0077626 3.01505079] Fitting Results: (array([ 3.03229259, -5.21963762, 53.83470608]), 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: [1.21221446 1.21221446 1.21221446] Fitting Results: (array([ 1.21221446e+00, 2.85689358e-09, -1.24715117e-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: [1.18416998 1.18390756 1.18389637] Fitting Results: (array([ 1.18398572, -0.03239292, 2.82786441]), 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: [3.00330871 3.0077626 3.01505079] Fitting Results: (array([ 3.03037847, -3.97533309, 143.54356299]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.2122144576706309, 1.2122144576596612], [1.2122144576658065], [1.2122144576507983], [1.2122144576533798], [1.2122144576550418]] Formation Energy Fits By Size: [[1.1836322391020595, 1.183880986434508], [1.183741640918821], [1.1840819611004592], [1.1840234310345272], [1.1839857221534331]] Relaxation Volume Fits By Size: [[3.0124355285880755, 3.025062045702586], [3.0179888098960577], [3.0352636025765594], [3.032292592307097], [3.0303784739613246]] [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" 1.2122144576596612 "source-unit" "eV" "source-std-uncert-value" 7.175538939924098e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5400000000425744 "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" 3.619999974966049 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } } { "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" 1.183880986434508 "source-unit" "eV" "source-std-uncert-value" 0.000201102721794854 } "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" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5400000000425744 "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" 3.619999974966049 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.025062045702586 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010580407754724188 } "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" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } } ]