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_AsadiZaeemNouranian_2015_Cu__MO_390178379548_002 [3.620386697351933] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.48154679 0. 0. ] [ 0. 14.48154679 0. ] [ 0. 0. 14.48154679]] Unrelaxed Cell Vector: [14.481546789407732, 0.0, 14.481546789407732, 0.0, 0.0, 14.481546789407732] Unrelaxed Cell Energy: -906.2400000102745 Energy of Unrelaxed Cell With Vacancy: -906.2400000102745 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:39 -901.766195* 0.0775 FIRE: 1 19:10:39 -901.767226* 0.0731 FIRE: 2 19:10:39 -901.769088* 0.0647 FIRE: 3 19:10:39 -901.771428* 0.0528 FIRE: 4 19:10:39 -901.773826* 0.0383 FIRE: 5 19:10:39 -901.775897* 0.0261 FIRE: 6 19:10:39 -901.777375* 0.0165 FIRE: 7 19:10:39 -901.778183* 0.0138 FIRE: 8 19:10:39 -901.778431* 0.0172 FIRE: 9 19:10:39 -901.778461* 0.0168 FIRE: 10 19:10:39 -901.778518* 0.0160 FIRE: 11 19:10:39 -901.778599* 0.0148 FIRE: 12 19:10:39 -901.778698* 0.0132 FIRE: 13 19:10:39 -901.778806* 0.0113 FIRE: 14 19:10:39 -901.778917* 0.0092 FIRE: 15 19:10:39 -901.779024* 0.0068 FIRE: 16 19:10:39 -901.779127* 0.0044 FIRE: 17 19:10:39 -901.779218* 0.0041 FIRE: 18 19:10:39 -901.779285* 0.0036 FIRE: 19 19:10:39 -901.779321* 0.0051 FIRE: 20 19:10:39 -901.779329* 0.0074 FIRE: 21 19:10:39 -901.779331* 0.0073 FIRE: 22 19:10:40 -901.779336* 0.0071 FIRE: 23 19:10:40 -901.779342* 0.0068 FIRE: 24 19:10:40 -901.779349* 0.0064 FIRE: 25 19:10:40 -901.779358* 0.0059 FIRE: 26 19:10:40 -901.779367* 0.0053 FIRE: 27 19:10:40 -901.779377* 0.0047 FIRE: 28 19:10:40 -901.779387* 0.0040 FIRE: 29 19:10:40 -901.779397* 0.0031 FIRE: 30 19:10:40 -901.779406* 0.0021 FIRE: 31 19:10:40 -901.779413* 0.0013 FIRE: 32 19:10:40 -901.779418* 0.0013 FIRE: 33 19:10:40 -901.779420* 0.0017 FIRE: 34 19:10:40 -901.779421* 0.0019 FIRE: 35 19:10:40 -901.779421* 0.0019 FIRE: 36 19:10:40 -901.779422* 0.0018 FIRE: 37 19:10:40 -901.779423* 0.0017 FIRE: 38 19:10:40 -901.779424* 0.0016 FIRE: 39 19:10:40 -901.779425* 0.0014 FIRE: 40 19:10:40 -901.779426* 0.0013 FIRE: 41 19:10:40 -901.779428* 0.0011 FIRE: 42 19:10:40 -901.779429* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919326 Iterations: 653 Function evaluations: 1098 Current VFE: 0.9193256409353125 Energy of Supercell: -906.2400000102745 Unrelaxed Cell Volume: 3037.0004437979037 Current Relaxed Cell Volume: 3034.087819142328 Current Relaxation Volume: 2.912624655575655 Current Cell: [[ 1.44769158e+01 0.00000000e+00 0.00000000e+00] [-1.86295782e-07 1.44769159e+01 0.00000000e+00] [-7.01624081e-08 -3.25659902e-07 1.44769158e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:57 -901.780674* 0.0018 FIRE: 1 19:10:57 -901.780675* 0.0017 FIRE: 2 19:10:57 -901.780677* 0.0015 FIRE: 3 19:10:57 -901.780678* 0.0012 FIRE: 4 19:10:57 -901.780680* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919320 Iterations: 149 Function evaluations: 328 Current VFE: 0.9193198690850295 Energy of Supercell: -906.2400000102745 Unrelaxed Cell Volume: 3037.0004437979037 Current Relaxed Cell Volume: 3034.0841303201396 Current Relaxation Volume: 2.916313477764106 Current Cell: [[ 1.44769097e+01 0.00000000e+00 0.00000000e+00] [-1.85802732e-07 1.44769102e+01 0.00000000e+00] [-7.21911474e-08 -3.35146969e-07 1.44769099e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:04 -901.780680* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919320 Iterations: 113 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:09 -901.780680* 0.0009 FIRE: 1 19:11:09 -901.780680* 0.0009 FIRE: 2 19:11:09 -901.780681* 0.0008 FIRE: 3 19:11:09 -901.780682* 0.0007 FIRE: 4 19:11:09 -901.780682* 0.0006 FIRE: 5 19:11:09 -901.780683* 0.0004 FIRE: 6 19:11:09 -901.780684* 0.0003 FIRE: 7 19:11:09 -901.780684* 0.0003 FIRE: 8 19:11:09 -901.780685* 0.0003 FIRE: 9 19:11:09 -901.780685* 0.0002 FIRE: 10 19:11:09 -901.780685* 0.0002 FIRE: 11 19:11:09 -901.780685* 0.0002 FIRE: 12 19:11:09 -901.780685* 0.0002 FIRE: 13 19:11:09 -901.780685* 0.0002 FIRE: 14 19:11:09 -901.780685* 0.0001 FIRE: 15 19:11:09 -901.780685* 0.0001 FIRE: 16 19:11:09 -901.780685* 0.0001 FIRE: 17 19:11:09 -901.780685* 0.0001 FIRE: 18 19:11:09 -901.780685* 0.0001 FIRE: 19 19:11:09 -901.780685* 0.0000 FIRE: 20 19:11:09 -901.780685* 0.0000 Optimization terminated successfully. Current function value: 0.919315 Iterations: 188 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9193146482567727 Vacancy Formation Energy (unrelaxed): 0.933804893634715 Unrelaxed Cell Volume: 3037.0004437979037 Relaxed Cell Volume: 3034.0841303201396 Relaxation Volume: 2.916313477764106 Relaxed Cell Vector: [14.476899973952332, -1.8694294004661437e-07, 14.476900132962655, -7.388540930111623e-08, -3.345216603614682e-07, 14.476899280857602] Unrelaxed Cell Vector: [14.481546789407732, 0.0, 14.481546789407732, 0.0, 0.0, 14.481546789407732] Relaxed Cell: [[ 1.44769000e+01 0.00000000e+00 0.00000000e+00] [-1.86942940e-07 1.44769001e+01 0.00000000e+00] [-7.38854093e-08 -3.34521660e-07 1.44768993e+01]] Unrelaxed Cell: [[14.48154679 0. 0. ] [ 0. 14.48154679 0. ] [ 0. 0. 14.48154679]] Supercell Size: 5 Unrelaxed Cell: [[18.10193349 0. 0. ] [ 0. 18.10193349 0. ] [ 0. 0. 18.10193349]] Unrelaxed Cell Vector: [18.101933486759666, 0.0, 18.101933486759666, 0.0, 0.0, 18.101933486759666] Unrelaxed Cell Energy: -1770.0000000201233 Energy of Unrelaxed Cell With Vacancy: -1770.0000000201233 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:13 -1765.526195* 0.0775 FIRE: 1 19:11:13 -1765.527226* 0.0731 FIRE: 2 19:11:13 -1765.529088* 0.0647 FIRE: 3 19:11:13 -1765.531428* 0.0528 FIRE: 4 19:11:13 -1765.533827* 0.0383 FIRE: 5 19:11:13 -1765.535900* 0.0261 FIRE: 6 19:11:13 -1765.537387* 0.0165 FIRE: 7 19:11:13 -1765.538215* 0.0144 FIRE: 8 19:11:13 -1765.538508* 0.0171 FIRE: 9 19:11:13 -1765.538541* 0.0166 FIRE: 10 19:11:13 -1765.538604* 0.0158 FIRE: 11 19:11:13 -1765.538693* 0.0146 FIRE: 12 19:11:13 -1765.538802* 0.0130 FIRE: 13 19:11:13 -1765.538923* 0.0111 FIRE: 14 19:11:13 -1765.539049* 0.0089 FIRE: 15 19:11:13 -1765.539172* 0.0065 FIRE: 16 19:11:13 -1765.539297* 0.0046 FIRE: 17 19:11:13 -1765.539413* 0.0044 FIRE: 18 19:11:13 -1765.539511* 0.0040 FIRE: 19 19:11:13 -1765.539583* 0.0056 FIRE: 20 19:11:13 -1765.539633* 0.0080 FIRE: 21 19:11:13 -1765.539670* 0.0093 FIRE: 22 19:11:13 -1765.539709* 0.0093 FIRE: 23 19:11:13 -1765.539753* 0.0078 FIRE: 24 19:11:13 -1765.539795* 0.0049 FIRE: 25 19:11:13 -1765.539818* 0.0028 FIRE: 26 19:11:13 -1765.539822* 0.0027 FIRE: 27 19:11:13 -1765.539829* 0.0025 FIRE: 28 19:11:13 -1765.539838* 0.0023 FIRE: 29 19:11:13 -1765.539848* 0.0019 FIRE: 30 19:11:13 -1765.539859* 0.0016 FIRE: 31 19:11:13 -1765.539869* 0.0014 FIRE: 32 19:11:13 -1765.539877* 0.0012 FIRE: 33 19:11:13 -1765.539883* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919474 Iterations: 472 Function evaluations: 829 Current VFE: 0.9194744704243476 Energy of Supercell: -1770.0000000201233 Unrelaxed Cell Volume: 5931.641491792775 Current Relaxed Cell Volume: 5928.721526440467 Current Relaxation Volume: 2.9199653523082816 Current Cell: [[1.80989632e+01 0.00000000e+00 0.00000000e+00] [3.61664995e-07 1.80989624e+01 0.00000000e+00] [9.74398978e-08 2.63012805e-07 1.80989624e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:28 -1765.540526* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919474 Iterations: 124 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:34 -1765.540526* 0.0009 FIRE: 1 19:11:34 -1765.540526* 0.0008 FIRE: 2 19:11:34 -1765.540527* 0.0008 FIRE: 3 19:11:34 -1765.540529* 0.0007 FIRE: 4 19:11:34 -1765.540531* 0.0006 FIRE: 5 19:11:34 -1765.540532* 0.0005 FIRE: 6 19:11:34 -1765.540533* 0.0004 FIRE: 7 19:11:34 -1765.540534* 0.0003 FIRE: 8 19:11:34 -1765.540535* 0.0005 FIRE: 9 19:11:34 -1765.540535* 0.0006 FIRE: 10 19:11:35 -1765.540535* 0.0005 FIRE: 11 19:11:35 -1765.540535* 0.0005 FIRE: 12 19:11:35 -1765.540536* 0.0005 FIRE: 13 19:11:35 -1765.540536* 0.0005 FIRE: 14 19:11:35 -1765.540536* 0.0004 FIRE: 15 19:11:35 -1765.540536* 0.0004 FIRE: 16 19:11:35 -1765.540536* 0.0003 FIRE: 17 19:11:35 -1765.540536* 0.0002 FIRE: 18 19:11:35 -1765.540536* 0.0001 FIRE: 19 19:11:35 -1765.540536* 0.0001 FIRE: 20 19:11:35 -1765.540536* 0.0000 Optimization terminated successfully. Current function value: 0.919464 Iterations: 194 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9194637297596273 Vacancy Formation Energy (unrelaxed): 0.9338048936349423 Unrelaxed Cell Volume: 5931.641491792775 Relaxed Cell Volume: 5928.721526440467 Relaxation Volume: 2.9199653523082816 Relaxed Cell Vector: [18.098961563180904, 3.718471864832141e-07, 18.098961528778972, 9.740438380391921e-08, 2.6097179573640217e-07, 18.098961403693202] Unrelaxed Cell Vector: [18.101933486759666, 0.0, 18.101933486759666, 0.0, 0.0, 18.101933486759666] Relaxed Cell: [[1.80989616e+01 0.00000000e+00 0.00000000e+00] [3.71847186e-07 1.80989615e+01 0.00000000e+00] [9.74043838e-08 2.60971796e-07 1.80989614e+01]] Unrelaxed Cell: [[18.10193349 0. 0. ] [ 0. 18.10193349 0. ] [ 0. 0. 18.10193349]] Supercell Size: 6 Unrelaxed Cell: [[21.72232018 0. 0. ] [ 0. 21.72232018 0. ] [ 0. 0. 21.72232018]] Unrelaxed Cell Vector: [21.7223201841116, 0.0, 21.7223201841116, 0.0, 0.0, 21.7223201841116] Unrelaxed Cell Energy: -3058.56000003509 Energy of Unrelaxed Cell With Vacancy: -3058.56000003509 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:46 -3054.086195* 0.0775 FIRE: 1 19:11:46 -3054.087226* 0.0731 FIRE: 2 19:11:46 -3054.089088* 0.0647 FIRE: 3 19:11:46 -3054.091428* 0.0528 FIRE: 4 19:11:46 -3054.093827* 0.0383 FIRE: 5 19:11:46 -3054.095900* 0.0261 FIRE: 6 19:11:46 -3054.097387* 0.0165 FIRE: 7 19:11:46 -3054.098215* 0.0144 FIRE: 8 19:11:46 -3054.098510* 0.0171 FIRE: 9 19:11:46 -3054.098543* 0.0166 FIRE: 10 19:11:46 -3054.098606* 0.0158 FIRE: 11 19:11:46 -3054.098696* 0.0146 FIRE: 12 19:11:46 -3054.098806* 0.0130 FIRE: 13 19:11:46 -3054.098929* 0.0111 FIRE: 14 19:11:46 -3054.099056* 0.0089 FIRE: 15 19:11:46 -3054.099182* 0.0065 FIRE: 16 19:11:46 -3054.099310* 0.0046 FIRE: 17 19:11:46 -3054.099430* 0.0044 FIRE: 18 19:11:46 -3054.099534* 0.0040 FIRE: 19 19:11:46 -3054.099616* 0.0056 FIRE: 20 19:11:46 -3054.099679* 0.0080 FIRE: 21 19:11:46 -3054.099735* 0.0094 FIRE: 22 19:11:46 -3054.099796* 0.0094 FIRE: 23 19:11:46 -3054.099868* 0.0080 FIRE: 24 19:11:46 -3054.099944* 0.0052 FIRE: 25 19:11:46 -3054.100001* 0.0029 FIRE: 26 19:11:46 -3054.100017* 0.0026 FIRE: 27 19:11:47 -3054.100021* 0.0024 FIRE: 28 19:11:47 -3054.100027* 0.0022 FIRE: 29 19:11:47 -3054.100036* 0.0020 FIRE: 30 19:11:47 -3054.100046* 0.0018 FIRE: 31 19:11:47 -3054.100055* 0.0015 FIRE: 32 19:11:47 -3054.100063* 0.0012 FIRE: 33 19:11:47 -3054.100068* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919559 Iterations: 410 Function evaluations: 723 Current VFE: 0.9195587343583611 Energy of Supercell: -3058.56000003509 Unrelaxed Cell Volume: 10249.876497817924 Current Relaxed Cell Volume: 10246.954263015206 Current Relaxation Volume: 2.922234802717867 Current Cell: [[ 2.17202559e+01 0.00000000e+00 0.00000000e+00] [-1.86624124e-07 2.17202555e+01 0.00000000e+00] [ 2.56921371e-07 3.20442862e-07 2.17202556e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:05 -3054.100441* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919559 Iterations: 106 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:13 -3054.100441* 0.0008 FIRE: 1 19:12:13 -3054.100442* 0.0008 FIRE: 2 19:12:13 -3054.100444* 0.0008 FIRE: 3 19:12:13 -3054.100446* 0.0007 FIRE: 4 19:12:13 -3054.100448* 0.0006 FIRE: 5 19:12:13 -3054.100450* 0.0005 FIRE: 6 19:12:13 -3054.100452* 0.0004 FIRE: 7 19:12:13 -3054.100454* 0.0004 FIRE: 8 19:12:13 -3054.100455* 0.0004 FIRE: 9 19:12:13 -3054.100456* 0.0003 FIRE: 10 19:12:14 -3054.100457* 0.0003 FIRE: 11 19:12:14 -3054.100457* 0.0003 FIRE: 12 19:12:14 -3054.100457* 0.0003 FIRE: 13 19:12:14 -3054.100457* 0.0002 FIRE: 14 19:12:14 -3054.100457* 0.0002 FIRE: 15 19:12:14 -3054.100457* 0.0002 FIRE: 16 19:12:14 -3054.100457* 0.0002 FIRE: 17 19:12:14 -3054.100457* 0.0001 FIRE: 18 19:12:14 -3054.100457* 0.0001 FIRE: 19 19:12:14 -3054.100457* 0.0001 FIRE: 20 19:12:14 -3054.100457* 0.0001 Optimization terminated successfully. Current function value: 0.919543 Iterations: 176 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9195427581125841 Vacancy Formation Energy (unrelaxed): 0.9338048936360792 Unrelaxed Cell Volume: 10249.876497817924 Relaxed Cell Volume: 10246.954263015206 Relaxation Volume: 2.922234802717867 Relaxed Cell Vector: [21.720257196375233, -1.9165767513081184e-07, 21.720256127321285, 2.593196464135082e-07, 3.151238379601141e-07, 21.72025742844336] Unrelaxed Cell Vector: [21.7223201841116, 0.0, 21.7223201841116, 0.0, 0.0, 21.7223201841116] Relaxed Cell: [[ 2.17202572e+01 0.00000000e+00 0.00000000e+00] [-1.91657675e-07 2.17202561e+01 0.00000000e+00] [ 2.59319646e-07 3.15123838e-07 2.17202574e+01]] Unrelaxed Cell: [[21.72232018 0. 0. ] [ 0. 21.72232018 0. ] [ 0. 0. 21.72232018]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.933804893634715, 0.9338048936349423, 0.9338048936360792] Formation Energy By Size: [0.9193146482567727, 0.9194637297596273, 0.9195427581125841] Relaxation Volume By Size: [2.916313477764106, 2.9199653523082816, 2.922234802717867] [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: [0.93380489 0.93380489] Fitting Results: (array([ 9.33804894e-01, -2.98163157e-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: [0.91931465 0.91946373] Fitting Results: (array([ 0.91962014, -0.01955167]), 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: [2.91631348 2.91996535] Fitting Results: (array([ 2.92379683, -0.47893437]), 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: [0.93380489 0.93380489] Fitting Results: (array([ 9.33804894e-01, -3.37323150e-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: [0.91946373 0.91954276] Fitting Results: (array([ 0.91965131, -0.02344797]), 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: [2.91996535 2.9222348 ] Fitting Results: (array([ 2.92535218, -0.67335342]), 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: [0.93380489 0.93380489 0.93380489] Fitting Results: (array([ 9.33804894e-01, -1.08024765e-10]), array([3.27946848e-25]), 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: [0.91931465 0.91946373 0.91954276] Fitting Results: (array([ 0.91963385, -0.02054249]), array([5.26595313e-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: [2.91631348 2.91996535 2.9222348 ] Fitting Results: (array([ 2.92448089, -0.52837473]), array([1.31114214e-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: [0.93380489 0.93380489 0.93380489] Fitting Results: (array([ 9.33804894e-01, -1.67086797e-09, 5.42564258e-09]), 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: [0.91931465 0.91946373 0.91954276] Fitting Results: (array([ 0.9196765 , -0.04034646, 0.06875241]), 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: [2.91631348 2.91996535 2.9222348 ] Fitting Results: (array([ 2.92660882, -1.51656043, 3.43063361]), 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: [0.93380489 0.93380489 0.93380489] Fitting Results: (array([ 9.33804894e-01, -9.32901858e-10, 1.04878007e-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: [0.91931465 0.91946373 0.91954276] Fitting Results: (array([ 0.91966916, -0.03099513, 0.13289884]), 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: [2.91631348 2.91996535 2.9222348 ] Fitting Results: (array([ 2.92624285, -1.04994449, 6.63143599]), 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: [0.93380489 0.93380489 0.93380489] Fitting Results: (array([ 9.33804894e-01, -6.90492855e-10, 2.79644190e-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: [0.91931465 0.91946373 0.91954276] Fitting Results: (array([ 0.91966444, -0.02792339, 0.35435826]), 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: [2.91631348 2.91996535 2.9222348 ] Fitting Results: (array([ 2.92600706, -0.89666928, 17.68190113]), 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: [[0.9338048936351805, 0.933804893637641], [0.9338048936362627], [0.9338048936396289], [0.9338048936390498], [0.9338048936386764]] Formation Energy Fits By Size: [[0.9196201431396709, 0.9196513135424699], [0.9196338522261639], [0.9196764975765195], [0.9196691632034713], [0.9196644379225952]] Relaxation Volume Fits By Size: [[2.9237968272398733, 2.925352179654111], [2.9244808883638544], [2.9266088220020365], [2.92624284871317], [2.9260070648811554]] [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" 0.933804893637641 "source-unit" "eV" "source-std-uncert-value" 1.59762457769831e-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" 3.620386697351933 "source-unit" "angstrom" } "host-b" { "source-value" 3.620386697351933 "source-unit" "angstrom" } "host-c" { "source-value" 3.620386697351933 "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" 3.540000000040206 "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" 3.620386697351933 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620386697351933 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620386697351933 "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" 0.9196513135424699 "source-unit" "eV" "source-std-uncert-value" 2.982408422966875e-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" 3.620386697351933 "source-unit" "angstrom" } "host-b" { "source-value" 3.620386697351933 "source-unit" "angstrom" } "host-c" { "source-value" 3.620386697351933 "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" 3.540000000040206 "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" 3.620386697351933 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620386697351933 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620386697351933 "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" 2.925352179654111 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002193683930647194 } "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" 3.620386697351933 "source-unit" "angstrom" } "host-b" { "source-value" 3.620386697351933 "source-unit" "angstrom" } "host-c" { "source-value" 3.620386697351933 "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" ] } } ]