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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 [3.589836478233337] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.35934591 0. 0. ] [ 0. 14.35934591 0. ] [ 0. 0. 14.35934591]] Unrelaxed Cell Vector: [14.359345912933348, 0.0, 14.359345912933348, 0.0, 0.0, 14.359345912933348] Unrelaxed Cell Energy: -900.3608881889305 Energy of Unrelaxed Cell With Vacancy: -900.3608881889305 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:14 -895.605465* 0.1145 FIRE: 1 19:09:14 -895.607206* 0.1056 FIRE: 2 19:09:14 -895.610160* 0.0886 FIRE: 3 19:09:14 -895.613465* 0.0650 FIRE: 4 19:09:14 -895.616235* 0.0372 FIRE: 5 19:09:14 -895.617894* 0.0222 FIRE: 6 19:09:14 -895.618422* 0.0212 FIRE: 7 19:09:14 -895.618474* 0.0208 FIRE: 8 19:09:14 -895.618573* 0.0199 FIRE: 9 19:09:14 -895.618710* 0.0185 FIRE: 10 19:09:14 -895.618872* 0.0168 FIRE: 11 19:09:14 -895.619045* 0.0148 FIRE: 12 19:09:14 -895.619215* 0.0125 FIRE: 13 19:09:14 -895.619369* 0.0100 FIRE: 14 19:09:14 -895.619511* 0.0072 FIRE: 15 19:09:14 -895.619627* 0.0064 FIRE: 16 19:09:14 -895.619711* 0.0090 FIRE: 17 19:09:14 -895.619773* 0.0116 FIRE: 18 19:09:14 -895.619827* 0.0129 FIRE: 19 19:09:14 -895.619887* 0.0124 FIRE: 20 19:09:14 -895.619951* 0.0098 FIRE: 21 19:09:14 -895.619993* 0.0052 FIRE: 22 19:09:14 -895.619981* 0.0037 FIRE: 23 19:09:14 -895.619985* 0.0036 FIRE: 24 19:09:14 -895.619993* 0.0035 FIRE: 25 19:09:14 -895.620003* 0.0032 FIRE: 26 19:09:14 -895.620016* 0.0029 FIRE: 27 19:09:14 -895.620029* 0.0025 FIRE: 28 19:09:14 -895.620041* 0.0021 FIRE: 29 19:09:14 -895.620052* 0.0018 FIRE: 30 19:09:14 -895.620061* 0.0017 FIRE: 31 19:09:14 -895.620069* 0.0015 FIRE: 32 19:09:14 -895.620074* 0.0013 FIRE: 33 19:09:14 -895.620076* 0.0011 FIRE: 34 19:09:14 -895.620077* 0.0012 FIRE: 35 19:09:14 -895.620077* 0.0012 FIRE: 36 19:09:14 -895.620077* 0.0011 FIRE: 37 19:09:14 -895.620078* 0.0010 FIRE: 38 19:09:14 -895.620079* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.223493 Iterations: 370 Function evaluations: 674 Current VFE: 1.223492733894318 Energy of Supercell: -900.3608881889305 Unrelaxed Cell Volume: 2960.765237333495 Current Relaxed Cell Volume: 2959.3524263129766 Current Relaxation Volume: 1.4128110205183475 Current Cell: [[ 1.43570616e+01 0.00000000e+00 0.00000000e+00] [-4.27425396e-08 1.43570616e+01 0.00000000e+00] [-8.34491866e-09 -1.46232678e-08 1.43570615e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:26 -895.620361* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.223493 Iterations: 101 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:31 -895.620361* 0.0010 FIRE: 1 19:09:31 -895.620361* 0.0009 FIRE: 2 19:09:31 -895.620363* 0.0007 FIRE: 3 19:09:31 -895.620364* 0.0005 FIRE: 4 19:09:31 -895.620365* 0.0003 FIRE: 5 19:09:31 -895.620365* 0.0003 FIRE: 6 19:09:31 -895.620365* 0.0004 FIRE: 7 19:09:31 -895.620365* 0.0003 FIRE: 8 19:09:31 -895.620365* 0.0003 FIRE: 9 19:09:31 -895.620365* 0.0003 FIRE: 10 19:09:31 -895.620365* 0.0003 FIRE: 11 19:09:31 -895.620365* 0.0002 FIRE: 12 19:09:31 -895.620365* 0.0002 FIRE: 13 19:09:31 -895.620365* 0.0002 FIRE: 14 19:09:31 -895.620365* 0.0001 FIRE: 15 19:09:31 -895.620365* 0.0001 FIRE: 16 19:09:31 -895.620365* 0.0001 FIRE: 17 19:09:31 -895.620365* 0.0001 FIRE: 18 19:09:31 -895.620365* 0.0001 FIRE: 19 19:09:31 -895.620365* 0.0001 FIRE: 20 19:09:31 -895.620365* 0.0001 Optimization terminated successfully. Current function value: 1.223488 Iterations: 179 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2234880031867306 Vacancy Formation Energy (unrelaxed): 1.2383886305349279 Unrelaxed Cell Volume: 2960.765237333495 Relaxed Cell Volume: 2959.3524263129766 Relaxation Volume: 1.4128110205183475 Relaxed Cell Vector: [14.35706205632973, -4.426254580996514e-08, 14.357061860409576, -8.087789687815421e-09, -1.4859989435928278e-08, 14.35706205171434] Unrelaxed Cell Vector: [14.359345912933348, 0.0, 14.359345912933348, 0.0, 0.0, 14.359345912933348] Relaxed Cell: [[ 1.43570621e+01 0.00000000e+00 0.00000000e+00] [-4.42625458e-08 1.43570619e+01 0.00000000e+00] [-8.08778969e-09 -1.48599894e-08 1.43570621e+01]] Unrelaxed Cell: [[14.35934591 0. 0. ] [ 0. 14.35934591 0. ] [ 0. 0. 14.35934591]] Supercell Size: 5 Unrelaxed Cell: [[17.94918239 0. 0. ] [ 0. 17.94918239 0. ] [ 0. 0. 17.94918239]] Unrelaxed Cell Vector: [17.949182391166683, 0.0, 17.949182391166683, 0.0, 0.0, 17.949182391166683] Unrelaxed Cell Energy: -1758.5173597440116 Energy of Unrelaxed Cell With Vacancy: -1758.5173597440116 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:40 -1753.761936* 0.1145 FIRE: 1 19:09:40 -1753.763677* 0.1056 FIRE: 2 19:09:40 -1753.766631* 0.0886 FIRE: 3 19:09:40 -1753.769936* 0.0650 FIRE: 4 19:09:40 -1753.772706* 0.0372 FIRE: 5 19:09:40 -1753.774366* 0.0222 FIRE: 6 19:09:40 -1753.774894* 0.0212 FIRE: 7 19:09:40 -1753.774946* 0.0208 FIRE: 8 19:09:40 -1753.775045* 0.0199 FIRE: 9 19:09:40 -1753.775182* 0.0185 FIRE: 10 19:09:40 -1753.775344* 0.0168 FIRE: 11 19:09:40 -1753.775517* 0.0148 FIRE: 12 19:09:40 -1753.775687* 0.0125 FIRE: 13 19:09:40 -1753.775841* 0.0100 FIRE: 14 19:09:40 -1753.775982* 0.0072 FIRE: 15 19:09:40 -1753.776098* 0.0064 FIRE: 16 19:09:40 -1753.776184* 0.0090 FIRE: 17 19:09:40 -1753.776249* 0.0116 FIRE: 18 19:09:40 -1753.776311* 0.0129 FIRE: 19 19:09:40 -1753.776386* 0.0125 FIRE: 20 19:09:40 -1753.776476* 0.0100 FIRE: 21 19:09:40 -1753.776558* 0.0055 FIRE: 22 19:09:40 -1753.776593* 0.0024 FIRE: 23 19:09:40 -1753.776597* 0.0023 FIRE: 24 19:09:40 -1753.776604* 0.0022 FIRE: 25 19:09:40 -1753.776613* 0.0020 FIRE: 26 19:09:40 -1753.776625* 0.0019 FIRE: 27 19:09:40 -1753.776636* 0.0017 FIRE: 28 19:09:40 -1753.776647* 0.0015 FIRE: 29 19:09:40 -1753.776657* 0.0013 FIRE: 30 19:09:40 -1753.776666* 0.0012 FIRE: 31 19:09:40 -1753.776673* 0.0010 FIRE: 32 19:09:40 -1753.776678* 0.0010 FIRE: 33 19:09:40 -1753.776681* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.223500 Iterations: 490 Function evaluations: 829 Current VFE: 1.223499768902002 Energy of Supercell: -1758.5173597440116 Unrelaxed Cell Volume: 5782.744604166982 Current Relaxed Cell Volume: 5781.33273618103 Current Relaxation Volume: 1.4118679859520853 Current Cell: [[ 1.79477218e+01 0.00000000e+00 0.00000000e+00] [ 8.46022200e-07 1.79477215e+01 0.00000000e+00] [ 4.97673053e-07 -1.57386230e-07 1.79477212e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:06 -1753.776825* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.223500 Iterations: 114 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:18 -1753.776825* 0.0009 FIRE: 1 19:10:18 -1753.776826* 0.0008 FIRE: 2 19:10:18 -1753.776828* 0.0006 FIRE: 3 19:10:18 -1753.776830* 0.0004 FIRE: 4 19:10:18 -1753.776831* 0.0003 FIRE: 5 19:10:18 -1753.776832* 0.0004 FIRE: 6 19:10:18 -1753.776832* 0.0006 FIRE: 7 19:10:18 -1753.776832* 0.0005 FIRE: 8 19:10:18 -1753.776832* 0.0005 FIRE: 9 19:10:18 -1753.776832* 0.0005 FIRE: 10 19:10:18 -1753.776832* 0.0004 FIRE: 11 19:10:18 -1753.776833* 0.0003 FIRE: 12 19:10:18 -1753.776833* 0.0002 FIRE: 13 19:10:18 -1753.776833* 0.0002 FIRE: 14 19:10:18 -1753.776833* 0.0002 FIRE: 15 19:10:18 -1753.776833* 0.0002 FIRE: 16 19:10:18 -1753.776834* 0.0002 FIRE: 17 19:10:18 -1753.776834* 0.0002 FIRE: 18 19:10:18 -1753.776834* 0.0002 FIRE: 19 19:10:18 -1753.776834* 0.0002 FIRE: 20 19:10:18 -1753.776834* 0.0002 Optimization terminated successfully. Current function value: 1.223491 Iterations: 167 Function evaluations: 399 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.223490580033058 Vacancy Formation Energy (unrelaxed): 1.2383886305335636 Unrelaxed Cell Volume: 5782.744604166982 Relaxed Cell Volume: 5781.33273618103 Relaxation Volume: 1.4118679859520853 Relaxed Cell Vector: [17.947722405977586, 8.525922699020371e-07, 17.94772179858999, 4.947175480839618e-07, -1.6103460418881683e-07, 17.94772189919122] Unrelaxed Cell Vector: [17.949182391166683, 0.0, 17.949182391166683, 0.0, 0.0, 17.949182391166683] Relaxed Cell: [[ 1.79477224e+01 0.00000000e+00 0.00000000e+00] [ 8.52592270e-07 1.79477218e+01 0.00000000e+00] [ 4.94717548e-07 -1.61034604e-07 1.79477219e+01]] Unrelaxed Cell: [[17.94918239 0. 0. ] [ 0. 17.94918239 0. ] [ 0. 0. 17.94918239]] Supercell Size: 6 Unrelaxed Cell: [[21.53901887 0. 0. ] [ 0. 21.53901887 0. ] [ 0. 0. 21.53901887]] Unrelaxed Cell Vector: [21.53901886940002, 0.0, 21.53901886940002, 0.0, 0.0, 21.53901886940002] Unrelaxed Cell Energy: -3038.7179976376574 Energy of Unrelaxed Cell With Vacancy: -3038.7179976376574 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:29 -3033.962574* 0.1145 FIRE: 1 19:10:29 -3033.964315* 0.1056 FIRE: 2 19:10:29 -3033.967269* 0.0886 FIRE: 3 19:10:29 -3033.970574* 0.0650 FIRE: 4 19:10:29 -3033.973344* 0.0372 FIRE: 5 19:10:29 -3033.975004* 0.0222 FIRE: 6 19:10:29 -3033.975532* 0.0212 FIRE: 7 19:10:29 -3033.975584* 0.0208 FIRE: 8 19:10:29 -3033.975683* 0.0199 FIRE: 9 19:10:29 -3033.975820* 0.0185 FIRE: 10 19:10:29 -3033.975982* 0.0168 FIRE: 11 19:10:29 -3033.976155* 0.0148 FIRE: 12 19:10:29 -3033.976325* 0.0125 FIRE: 13 19:10:29 -3033.976479* 0.0100 FIRE: 14 19:10:29 -3033.976620* 0.0072 FIRE: 15 19:10:29 -3033.976736* 0.0064 FIRE: 16 19:10:29 -3033.976822* 0.0090 FIRE: 17 19:10:29 -3033.976887* 0.0116 FIRE: 18 19:10:29 -3033.976949* 0.0129 FIRE: 19 19:10:29 -3033.977024* 0.0125 FIRE: 20 19:10:29 -3033.977115* 0.0100 FIRE: 21 19:10:29 -3033.977198* 0.0055 FIRE: 22 19:10:29 -3033.977237* 0.0024 FIRE: 23 19:10:29 -3033.977241* 0.0023 FIRE: 24 19:10:29 -3033.977249* 0.0022 FIRE: 25 19:10:29 -3033.977260* 0.0020 FIRE: 26 19:10:29 -3033.977273* 0.0018 FIRE: 27 19:10:29 -3033.977286* 0.0016 FIRE: 28 19:10:29 -3033.977300* 0.0014 FIRE: 29 19:10:29 -3033.977312* 0.0013 FIRE: 30 19:10:29 -3033.977324* 0.0012 FIRE: 31 19:10:29 -3033.977335* 0.0010 FIRE: 32 19:10:29 -3033.977344* 0.0010 FIRE: 33 19:10:29 -3033.977351* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.223528 Iterations: 446 Function evaluations: 783 Current VFE: 1.2235282025399101 Energy of Supercell: -3038.7179976376574 Unrelaxed Cell Volume: 9992.582676000535 Current Relaxed Cell Volume: 9991.172137400654 Current Relaxation Volume: 1.4105385998809652 Current Cell: [[ 2.15380052e+01 0.00000000e+00 0.00000000e+00] [-1.86895891e-07 2.15380055e+01 0.00000000e+00] [-4.54134323e-07 6.29150969e-08 2.15380054e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:09 -3033.977435* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.223528 Iterations: 122 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:17 -3033.977435* 0.0010 FIRE: 1 19:11:17 -3033.977436* 0.0009 FIRE: 2 19:11:17 -3033.977439* 0.0007 FIRE: 3 19:11:17 -3033.977442* 0.0005 FIRE: 4 19:11:17 -3033.977445* 0.0005 FIRE: 5 19:11:17 -3033.977447* 0.0005 FIRE: 6 19:11:17 -3033.977449* 0.0006 FIRE: 7 19:11:17 -3033.977451* 0.0006 FIRE: 8 19:11:17 -3033.977454* 0.0005 FIRE: 9 19:11:17 -3033.977457* 0.0006 FIRE: 10 19:11:17 -3033.977460* 0.0006 FIRE: 11 19:11:17 -3033.977462* 0.0005 FIRE: 12 19:11:17 -3033.977463* 0.0004 FIRE: 13 19:11:17 -3033.977463* 0.0004 FIRE: 14 19:11:17 -3033.977463* 0.0004 FIRE: 15 19:11:17 -3033.977463* 0.0003 FIRE: 16 19:11:17 -3033.977463* 0.0003 FIRE: 17 19:11:17 -3033.977463* 0.0002 FIRE: 18 19:11:17 -3033.977463* 0.0001 FIRE: 19 19:11:17 -3033.977464* 0.0001 FIRE: 20 19:11:17 -3033.977464* 0.0002 Optimization terminated successfully. Current function value: 1.223499 Iterations: 157 Function evaluations: 398 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2234993269694314 Vacancy Formation Energy (unrelaxed): 1.2383886305365195 Unrelaxed Cell Volume: 9992.582676000535 Relaxed Cell Volume: 9991.172137400654 Relaxation Volume: 1.4105385998809652 Relaxed Cell Vector: [21.538004923017283, -1.8802751016302858e-07, 21.538005125139637, -4.6079080360958885e-07, 6.385458745496588e-08, 21.5380054093836] Unrelaxed Cell Vector: [21.53901886940002, 0.0, 21.53901886940002, 0.0, 0.0, 21.53901886940002] Relaxed Cell: [[ 2.15380049e+01 0.00000000e+00 0.00000000e+00] [-1.88027510e-07 2.15380051e+01 0.00000000e+00] [-4.60790804e-07 6.38545875e-08 2.15380054e+01]] Unrelaxed Cell: [[21.53901887 0. 0. ] [ 0. 21.53901887 0. ] [ 0. 0. 21.53901887]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2383886305349279, 1.2383886305335636, 1.2383886305365195] Formation Energy By Size: [1.2234880031867306, 1.223490580033058, 1.2234993269694314] Relaxation Volume By Size: [1.4128110205183475, 1.4118679859520853, 1.4105385998809652] [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: [1.23838863 1.23838863] Fitting Results: (array([1.23838863e+00, 1.78897872e-10]), 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: [1.223488 1.22349058] Fitting Results: (array([ 1.22349328e+00, -3.37947059e-04]), 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: [1.41281102 1.41186799] Fitting Results: (array([1.41087857, 0.12367666]), 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: [1.23838863 1.23838863] Fitting Results: (array([ 1.23838863e+00, -8.77105408e-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: [1.22349058 1.22349933] Fitting Results: (array([ 1.22351134, -0.00259524]), 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: [1.41186799 1.4105386 ] Fitting Results: (array([1.40871252, 0.39443323]), 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: [1.23838863 1.23838863 1.23838863] Fitting Results: (array([ 1.23838863e+00, -8.96186861e-11]), array([3.86745901e-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: [1.223488 1.22349058 1.22349933] Fitting Results: (array([ 1.22350123e+00, -9.11973230e-04]), array([1.76746105e-11]), 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: [1.41281102 1.41186799 1.4105386 ] Fitting Results: (array([1.40992592, 0.1925295 ]), array([2.54290495e-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: [1.23838863 1.23838863 1.23838863] Fitting Results: (array([ 1.23838863e+00, -5.45655619e-09, 1.86321216e-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: [1.223488 1.22349058 1.22349933] Fitting Results: (array([ 1.22352593, -0.01238528, 0.03983129]), 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: [1.41281102 1.41186799 1.4105386 ] Fitting Results: (array([ 1.40696246, 1.56872059, -4.77765201]), 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: [1.23838863 1.23838863 1.23838863] Fitting Results: (array([ 1.23838863e+00, -2.92231732e-09, 3.60160063e-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: [1.223488 1.22349058 1.22349933] Fitting Results: (array([ 1.22352168, -0.00696765, 0.07699413]), 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: [1.41281102 1.41186799 1.4105386 ] Fitting Results: (array([ 1.40747214, 0.9188906 , -9.2352309 ]), 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: [1.23838863 1.23838863 1.23838863] Fitting Results: (array([ 1.23838863e+00, -2.08986402e-09, 9.60322114e-08]), 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: [1.223488 1.22349058 1.22349933] Fitting Results: (array([ 1.22351895, -0.00518805, 0.20529529]), 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: [1.41281102 1.41186799 1.4105386 ] Fitting Results: (array([ 1.4078005 , 0.70543277, -24.62459711]), 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: [[1.2383886305321314, 1.2383886305405802], [1.2383886305358476], [1.2383886305474052], [1.2383886305454177], [1.238388630544136]] Formation Energy Fits By Size: [[1.223493283609532, 1.2235113419919226], [1.2235012258850204], [1.2235259322081589], [1.223521683083951], [1.2235189455213495]] Relaxation Volume Fits By Size: [[1.4108785726366617, 1.4087125201129438], [1.4099259188776734], [1.4069624644315275], [1.4074721350108175], [1.4078004979976921]] [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" 1.2383886305405802 "source-unit" "eV" "source-std-uncert-value" 2.88755704787044e-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" 3.589836478233337 "source-unit" "angstrom" } "host-b" { "source-value" 3.589836478233337 "source-unit" "angstrom" } "host-c" { "source-value" 3.589836478233337 "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" 3.517034719487989 "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" 3.589836478233337 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.589836478233337 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.589836478233337 "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" 1.2235113419919226 "source-unit" "eV" "source-std-uncert-value" 3.235232573235207e-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" 3.589836478233337 "source-unit" "angstrom" } "host-b" { "source-value" 3.589836478233337 "source-unit" "angstrom" } "host-c" { "source-value" 3.589836478233337 "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" 3.517034719487989 "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" 3.589836478233337 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.589836478233337 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.589836478233337 "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" 1.4087125201129438 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0017713752504785571 } "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" 3.589836478233337 "source-unit" "angstrom" } "host-b" { "source-value" 3.589836478233337 "source-unit" "angstrom" } "host-c" { "source-value" 3.589836478233337 "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" ] } } ]