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 EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 [3.615000158548355] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000063 0. 0. ] [ 0. 14.46000063 0. ] [ 0. 0. 14.46000063]] Unrelaxed Cell Vector: [14.46000063419342, 0.0, 14.46000063419342, 0.0, 0.0, 14.46000063419342] Unrelaxed Cell Energy: -906.2400034234407 Energy of Unrelaxed Cell With Vacancy: -906.2400034234407 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:04 -901.383463* 0.1522 FIRE: 1 18:33:04 -901.386389* 0.1426 FIRE: 2 18:33:04 -901.391550* 0.1240 FIRE: 3 18:33:04 -901.397764* 0.0979 FIRE: 4 18:33:04 -901.403692* 0.0662 FIRE: 5 18:33:04 -901.408233* 0.0318 FIRE: 6 18:33:04 -901.410862* 0.0295 FIRE: 7 18:33:04 -901.411805* 0.0286 FIRE: 8 18:33:04 -901.411895* 0.0278 FIRE: 9 18:33:04 -901.412066* 0.0263 FIRE: 10 18:33:04 -901.412307* 0.0240 FIRE: 11 18:33:04 -901.412600* 0.0211 FIRE: 12 18:33:04 -901.412923* 0.0181 FIRE: 13 18:33:04 -901.413254* 0.0158 FIRE: 14 18:33:04 -901.413572* 0.0132 FIRE: 15 18:33:04 -901.413888* 0.0103 FIRE: 16 18:33:04 -901.414174* 0.0093 FIRE: 17 18:33:04 -901.414406* 0.0087 FIRE: 18 18:33:04 -901.414576* 0.0125 FIRE: 19 18:33:04 -901.414697* 0.0164 FIRE: 20 18:33:04 -901.414799* 0.0183 FIRE: 21 18:33:04 -901.414904* 0.0175 FIRE: 22 18:33:04 -901.415007* 0.0139 FIRE: 23 18:33:04 -901.415066* 0.0074 FIRE: 24 18:33:04 -901.415075* 0.0072 FIRE: 25 18:33:04 -901.415091* 0.0068 FIRE: 26 18:33:04 -901.415114* 0.0062 FIRE: 27 18:33:04 -901.415140* 0.0055 FIRE: 28 18:33:04 -901.415169* 0.0045 FIRE: 29 18:33:04 -901.415196* 0.0035 FIRE: 30 18:33:04 -901.415220* 0.0026 FIRE: 31 18:33:04 -901.415239* 0.0019 FIRE: 32 18:33:04 -901.415252* 0.0011 FIRE: 33 18:33:04 -901.415254* 0.0020 FIRE: 34 18:33:04 -901.415254* 0.0019 FIRE: 35 18:33:04 -901.415254* 0.0019 FIRE: 36 18:33:04 -901.415255* 0.0018 FIRE: 37 18:33:04 -901.415255* 0.0018 FIRE: 38 18:33:04 -901.415256* 0.0017 FIRE: 39 18:33:04 -901.415257* 0.0016 FIRE: 40 18:33:04 -901.415258* 0.0015 FIRE: 41 18:33:04 -901.415259* 0.0013 FIRE: 42 18:33:04 -901.415260* 0.0012 FIRE: 43 18:33:04 -901.415261* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283355 Iterations: 404 Function evaluations: 731 Current VFE: 1.2833549539935802 Energy of Supercell: -906.2400034234407 Unrelaxed Cell Volume: 3023.4649338135646 Current Relaxed Cell Volume: 3020.3416356447 Current Relaxation Volume: 3.123298168864494 Current Cell: [[ 1.44550201e+01 0.00000000e+00 0.00000000e+00] [-3.59236017e-05 1.44550191e+01 0.00000000e+00] [ 4.35149309e-05 -1.56914211e-05 1.44550201e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:23 -901.416648* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283355 Iterations: 274 Function evaluations: 514 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:37 -901.416648* 0.0007 FIRE: 1 18:33:37 -901.416649* 0.0006 FIRE: 2 18:33:37 -901.416649* 0.0005 FIRE: 3 18:33:37 -901.416650* 0.0004 FIRE: 4 18:33:37 -901.416650* 0.0003 FIRE: 5 18:33:37 -901.416651* 0.0003 FIRE: 6 18:33:37 -901.416651* 0.0003 FIRE: 7 18:33:37 -901.416651* 0.0004 FIRE: 8 18:33:37 -901.416651* 0.0004 FIRE: 9 18:33:37 -901.416651* 0.0004 FIRE: 10 18:33:37 -901.416651* 0.0004 FIRE: 11 18:33:37 -901.416651* 0.0003 FIRE: 12 18:33:37 -901.416651* 0.0003 FIRE: 13 18:33:37 -901.416651* 0.0003 FIRE: 14 18:33:37 -901.416651* 0.0002 FIRE: 15 18:33:37 -901.416651* 0.0002 FIRE: 16 18:33:37 -901.416651* 0.0001 FIRE: 17 18:33:37 -901.416651* 0.0001 FIRE: 18 18:33:37 -901.416651* 0.0001 FIRE: 19 18:33:37 -901.416651* 0.0001 FIRE: 20 18:33:37 -901.416651* 0.0001 Optimization terminated successfully. Current function value: 1.283352 Iterations: 311 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2833519674345553 Vacancy Formation Energy (unrelaxed): 1.3165399160834568 Unrelaxed Cell Volume: 3023.4649338135646 Relaxed Cell Volume: 3020.3416356447 Relaxation Volume: 3.123298168864494 Relaxed Cell Vector: [14.455018941904806, 9.408225831029267e-08, 14.455018688870185, -2.6545649008011465e-08, -2.944561578908886e-07, 14.455018537422987] Unrelaxed Cell Vector: [14.46000063419342, 0.0, 14.46000063419342, 0.0, 0.0, 14.46000063419342] Relaxed Cell: [[ 1.44550189e+01 0.00000000e+00 0.00000000e+00] [ 9.40822583e-08 1.44550187e+01 0.00000000e+00] [-2.65456490e-08 -2.94456158e-07 1.44550185e+01]] Unrelaxed Cell: [[14.46000063 0. 0. ] [ 0. 14.46000063 0. ] [ 0. 0. 14.46000063]] Supercell Size: 5 Unrelaxed Cell: [[18.07500079 0. 0. ] [ 0. 18.07500079 0. ] [ 0. 0. 18.07500079]] Unrelaxed Cell Vector: [18.075000792741776, 0.0, 18.075000792741776, 0.0, 0.0, 18.075000792741776] Unrelaxed Cell Energy: -1770.000006686636 Energy of Unrelaxed Cell With Vacancy: -1770.000006686636 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:49 -1765.143467* 0.1522 FIRE: 1 18:33:49 -1765.146392* 0.1426 FIRE: 2 18:33:49 -1765.151553* 0.1240 FIRE: 3 18:33:49 -1765.157767* 0.0979 FIRE: 4 18:33:49 -1765.163696* 0.0662 FIRE: 5 18:33:49 -1765.168238* 0.0318 FIRE: 6 18:33:49 -1765.170870* 0.0295 FIRE: 7 18:33:49 -1765.171818* 0.0286 FIRE: 8 18:33:49 -1765.171907* 0.0278 FIRE: 9 18:33:49 -1765.172080* 0.0263 FIRE: 10 18:33:49 -1765.172322* 0.0240 FIRE: 11 18:33:49 -1765.172616* 0.0211 FIRE: 12 18:33:49 -1765.172941* 0.0181 FIRE: 13 18:33:49 -1765.173276* 0.0158 FIRE: 14 18:33:49 -1765.173598* 0.0133 FIRE: 15 18:33:49 -1765.173921* 0.0104 FIRE: 16 18:33:49 -1765.174217* 0.0094 FIRE: 17 18:33:49 -1765.174466* 0.0088 FIRE: 18 18:33:49 -1765.174661* 0.0125 FIRE: 19 18:33:49 -1765.174822* 0.0165 FIRE: 20 18:33:49 -1765.174984* 0.0184 FIRE: 21 18:33:49 -1765.175174* 0.0179 FIRE: 22 18:33:49 -1765.175387* 0.0144 FIRE: 23 18:33:49 -1765.175572* 0.0080 FIRE: 24 18:33:49 -1765.175652* 0.0040 FIRE: 25 18:33:49 -1765.175659* 0.0038 FIRE: 26 18:33:49 -1765.175673* 0.0036 FIRE: 27 18:33:50 -1765.175692* 0.0033 FIRE: 28 18:33:50 -1765.175714* 0.0029 FIRE: 29 18:33:50 -1765.175736* 0.0025 FIRE: 30 18:33:50 -1765.175756* 0.0020 FIRE: 31 18:33:50 -1765.175772* 0.0015 FIRE: 32 18:33:50 -1765.175786* 0.0014 FIRE: 33 18:33:50 -1765.175795* 0.0016 FIRE: 34 18:33:50 -1765.175800* 0.0018 FIRE: 35 18:33:50 -1765.175802* 0.0016 FIRE: 36 18:33:50 -1765.175803* 0.0015 FIRE: 37 18:33:50 -1765.175804* 0.0015 FIRE: 38 18:33:50 -1765.175805* 0.0014 FIRE: 39 18:33:50 -1765.175806* 0.0012 FIRE: 40 18:33:50 -1765.175808* 0.0010 FIRE: 41 18:33:50 -1765.175810* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283486 Iterations: 333 Function evaluations: 628 Current VFE: 1.2834856088172728 Energy of Supercell: -1770.000006686636 Unrelaxed Cell Volume: 5905.204948854623 Current Relaxed Cell Volume: 5902.082932367191 Current Relaxation Volume: 3.12201648743212 Current Cell: [[1.80718155e+01 0.00000000e+00 0.00000000e+00] [5.73528377e-05 1.80718155e+01 0.00000000e+00] [5.34799973e-05 4.01179906e-05 1.80718137e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:15 -1765.176521* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283486 Iterations: 227 Function evaluations: 451 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:31 -1765.176521* 0.0009 FIRE: 1 18:34:31 -1765.176522* 0.0008 FIRE: 2 18:34:31 -1765.176523* 0.0006 FIRE: 3 18:34:31 -1765.176524* 0.0004 FIRE: 4 18:34:31 -1765.176525* 0.0003 FIRE: 5 18:34:31 -1765.176526* 0.0003 FIRE: 6 18:34:31 -1765.176526* 0.0004 FIRE: 7 18:34:31 -1765.176526* 0.0004 FIRE: 8 18:34:31 -1765.176526* 0.0004 FIRE: 9 18:34:31 -1765.176526* 0.0004 FIRE: 10 18:34:31 -1765.176526* 0.0003 FIRE: 11 18:34:31 -1765.176526* 0.0003 FIRE: 12 18:34:32 -1765.176526* 0.0002 FIRE: 13 18:34:32 -1765.176526* 0.0002 FIRE: 14 18:34:32 -1765.176526* 0.0001 FIRE: 15 18:34:32 -1765.176526* 0.0001 FIRE: 16 18:34:32 -1765.176527* 0.0001 FIRE: 17 18:34:32 -1765.176527* 0.0002 FIRE: 18 18:34:32 -1765.176527* 0.0002 FIRE: 19 18:34:32 -1765.176527* 0.0002 FIRE: 20 18:34:32 -1765.176527* 0.0001 Optimization terminated successfully. Current function value: 1.283480 Iterations: 305 Function evaluations: 618 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.283479723235132 Vacancy Formation Energy (unrelaxed): 1.3165399160864126 Unrelaxed Cell Volume: 5905.204948854623 Relaxed Cell Volume: 5902.082932367191 Relaxation Volume: 3.12201648743212 Relaxed Cell Vector: [18.071816277409493, 8.999438687799616e-07, 18.07181470573591, 2.9004194885640483e-07, -1.0240467530037879e-06, 18.0718150201797] Unrelaxed Cell Vector: [18.075000792741776, 0.0, 18.075000792741776, 0.0, 0.0, 18.075000792741776] Relaxed Cell: [[ 1.80718163e+01 0.00000000e+00 0.00000000e+00] [ 8.99943869e-07 1.80718147e+01 0.00000000e+00] [ 2.90041949e-07 -1.02404675e-06 1.80718150e+01]] Unrelaxed Cell: [[18.07500079 0. 0. ] [ 0. 18.07500079 0. ] [ 0. 0. 18.07500079]] Supercell Size: 6 Unrelaxed Cell: [[21.69000095 0. 0. ] [ 0. 21.69000095 0. ] [ 0. 0. 21.69000095]] Unrelaxed Cell Vector: [21.69000095129013, 0.0, 21.69000095129013, 0.0, 0.0, 21.69000095129013] Unrelaxed Cell Energy: -3058.5600115540874 Energy of Unrelaxed Cell With Vacancy: -3058.5600115540874 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:52 -3053.703472* 0.1522 FIRE: 1 18:34:52 -3053.706397* 0.1426 FIRE: 2 18:34:52 -3053.711558* 0.1240 FIRE: 3 18:34:52 -3053.717772* 0.0979 FIRE: 4 18:34:52 -3053.723701* 0.0662 FIRE: 5 18:34:52 -3053.728242* 0.0318 FIRE: 6 18:34:52 -3053.730875* 0.0295 FIRE: 7 18:34:52 -3053.731823* 0.0286 FIRE: 8 18:34:53 -3053.731912* 0.0278 FIRE: 9 18:34:53 -3053.732085* 0.0263 FIRE: 10 18:34:53 -3053.732327* 0.0240 FIRE: 11 18:34:53 -3053.732621* 0.0211 FIRE: 12 18:34:53 -3053.732947* 0.0181 FIRE: 13 18:34:53 -3053.733281* 0.0158 FIRE: 14 18:34:53 -3053.733604* 0.0133 FIRE: 15 18:34:53 -3053.733927* 0.0104 FIRE: 16 18:34:53 -3053.734224* 0.0094 FIRE: 17 18:34:53 -3053.734473* 0.0088 FIRE: 18 18:34:53 -3053.734671* 0.0125 FIRE: 19 18:34:53 -3053.734835* 0.0165 FIRE: 20 18:34:53 -3053.735003* 0.0185 FIRE: 21 18:34:53 -3053.735203* 0.0179 FIRE: 22 18:34:53 -3053.735433* 0.0144 FIRE: 23 18:34:53 -3053.735645* 0.0081 FIRE: 24 18:34:53 -3053.735768* 0.0039 FIRE: 25 18:34:53 -3053.735768* 0.0082 FIRE: 26 18:34:53 -3053.735782* 0.0078 FIRE: 27 18:34:53 -3053.735808* 0.0071 FIRE: 28 18:34:53 -3053.735841* 0.0061 FIRE: 29 18:34:53 -3053.735878* 0.0048 FIRE: 30 18:34:53 -3053.735912* 0.0034 FIRE: 31 18:34:53 -3053.735942* 0.0019 FIRE: 32 18:34:53 -3053.735965* 0.0021 FIRE: 33 18:34:53 -3053.735983* 0.0026 FIRE: 34 18:34:53 -3053.735999* 0.0028 FIRE: 35 18:34:53 -3053.736014* 0.0027 FIRE: 36 18:34:53 -3053.736028* 0.0023 FIRE: 37 18:34:53 -3053.736039* 0.0016 FIRE: 38 18:34:53 -3053.736038* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283564 Iterations: 275 Function evaluations: 538 Current VFE: 1.283563914234037 Energy of Supercell: -3058.5600115540874 Unrelaxed Cell Volume: 10204.194151620797 Current Relaxed Cell Volume: 10201.080877471331 Current Relaxation Volume: 3.113274149465724 Current Cell: [[2.16877892e+01 0.00000000e+00 0.00000000e+00] [5.37949956e-06 2.16877989e+01 0.00000000e+00] [7.23226013e-05 2.59933591e-05 2.16877966e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:11 -3053.736448* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283564 Iterations: 225 Function evaluations: 437 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:23 -3053.736448* 0.0009 FIRE: 1 18:35:23 -3053.736449* 0.0009 FIRE: 2 18:35:23 -3053.736451* 0.0008 FIRE: 3 18:35:23 -3053.736454* 0.0008 FIRE: 4 18:35:23 -3053.736457* 0.0006 FIRE: 5 18:35:23 -3053.736460* 0.0005 FIRE: 6 18:35:23 -3053.736462* 0.0005 FIRE: 7 18:35:23 -3053.736464* 0.0004 FIRE: 8 18:35:23 -3053.736465* 0.0003 FIRE: 9 18:35:23 -3053.736465* 0.0002 FIRE: 10 18:35:23 -3053.736465* 0.0002 FIRE: 11 18:35:23 -3053.736465* 0.0002 FIRE: 12 18:35:23 -3053.736466* 0.0002 FIRE: 13 18:35:23 -3053.736466* 0.0002 FIRE: 14 18:35:23 -3053.736466* 0.0002 FIRE: 15 18:35:23 -3053.736466* 0.0002 FIRE: 16 18:35:23 -3053.736466* 0.0001 FIRE: 17 18:35:23 -3053.736466* 0.0001 FIRE: 18 18:35:23 -3053.736466* 0.0001 FIRE: 19 18:35:23 -3053.736467* 0.0001 FIRE: 20 18:35:23 -3053.736467* 0.0001 Optimization terminated successfully. Current function value: 1.283545 Iterations: 219 Function evaluations: 498 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2835448546070438 Vacancy Formation Energy (unrelaxed): 1.3165399160825473 Unrelaxed Cell Volume: 10204.194151620797 Relaxed Cell Volume: 10201.080877471331 Relaxation Volume: 3.113274149465724 Relaxed Cell Vector: [21.68779091169101, 7.997409119535726e-06, 21.687790387094502, 1.2913539090226065e-06, 2.9028569622163884e-05, 21.687789726397934] Unrelaxed Cell Vector: [21.69000095129013, 0.0, 21.69000095129013, 0.0, 0.0, 21.69000095129013] Relaxed Cell: [[2.16877909e+01 0.00000000e+00 0.00000000e+00] [7.99740912e-06 2.16877904e+01 0.00000000e+00] [1.29135391e-06 2.90285696e-05 2.16877897e+01]] Unrelaxed Cell: [[21.69000095 0. 0. ] [ 0. 21.69000095 0. ] [ 0. 0. 21.69000095]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3165399160834568, 1.3165399160864126, 1.3165399160825473] Formation Energy By Size: [1.2833519674345553, 1.283479723235132, 1.2835448546070438] Relaxation Volume By Size: [3.123298168864494, 3.12201648743212, 3.113274149465724] [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: [1.31653992 1.31653992] Fitting Results: (array([ 1.31653992e+00, -3.87653259e-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: [1.28335197 1.28347972] Fitting Results: (array([ 1.28361376, -0.01675486]), 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: [3.12329817 3.12201649] Fitting Results: (array([3.12067177, 0.16808937]), 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: [1.31653992 1.31653992] Fitting Results: (array([1.31653992e+00, 1.14683349e-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: [1.28347972 1.28354485] Fitting Results: (array([ 1.28363432, -0.01932469]), 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: [3.12201649 3.11327415] Fitting Results: (array([3.10126544, 2.5938805 ]), 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: [1.31653992 1.31653992 1.31653992] Fitting Results: (array([1.31653992e+00, 2.54940929e-12]), array([8.16829513e-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: [1.28335197 1.28347972 1.28354485] Fitting Results: (array([ 1.2836228 , -0.01740836]), array([2.29077358e-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: [3.12329817 3.12201649 3.11327415] Fitting Results: (array([3.11213666, 0.78496304]), array([2.04116889e-05]), 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: [1.31653992 1.31653992 1.31653992] Fitting Results: (array([ 1.31653992e+00, 7.80227618e-09, -2.70779113e-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: [1.28335197 1.28347972 1.28354485] Fitting Results: (array([ 1.28365093, -0.03047021, 0.04534616]), 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: [3.12329817 3.12201649 3.11327415] Fitting Results: (array([ 3.08558616, 13.1146812 , -42.80444995]), 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: [1.31653992 1.31653992 1.31653992] Fitting Results: (array([ 1.31653992e+00, 4.11928740e-09, -5.23417700e-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: [1.28335197 1.28347972 1.28354485] Fitting Results: (array([ 1.28364609, -0.02430248, 0.08765441]), 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: [3.12329817 3.12201649 3.11327415] Fitting Results: (array([ 3.09015245, 7.29265499, -82.74126661]), 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: [1.31653992 1.31653992 1.31653992] Fitting Results: (array([ 1.31653992e+00, 2.90948972e-09, -1.39562834e-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: [1.28335197 1.28347972 1.28354485] Fitting Results: (array([ 1.28364298, -0.02227648, 0.23371961]), 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: [3.12329817 3.12201649 3.11327415] Fitting Results: (array([ 3.09309436, 5.38022079, -220.61931937]), 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: [[1.316539916089513, 1.3165399160772377], [1.3165399160841142], [1.3165399160673195], [1.316539916070208], [1.316539916072068]] Formation Energy Fits By Size: [[1.2836137621078678, 1.2836343207772523], [1.2836228040371167], [1.2836509310929138], [1.2836460936529999], [1.2836429770590978]] Relaxation Volume Fits By Size: [[3.1206717724866766, 3.1012654434679283], [3.112136655223618], [3.0855861577706594], [3.090152452837178], [3.093094357565295]] [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" 1.3165399160772377 "source-unit" "eV" "source-std-uncert-value" 1.9059626993114615e-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" 3.615000158548355 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000158548355 "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" 3.5400000133729193 "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" 3.615000158548355 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000158548355 "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" 1.2836343207772523 "source-unit" "eV" "source-std-uncert-value" 2.5281850555169205e-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" 3.615000158548355 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000158548355 "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" 3.5400000133729193 "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" 3.615000158548355 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000158548355 "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" 3.1012654434679283 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01693230406571548 } "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" 3.615000158548355 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000158548355 "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" ] } } ]