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_AcklandVitek_1990_Cu__MO_642748370624_000 [3.615000702440739] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000281 0. 0. ] [ 0. 14.46000281 0. ] [ 0. 0. 14.46000281]] Unrelaxed Cell Vector: [14.460002809762956, 0.0, 14.460002809762956, 0.0, 0.0, 14.460002809762956] Unrelaxed Cell Energy: -900.6075915016276 Energy of Unrelaxed Cell With Vacancy: -900.6075915016276 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:28 -895.871625* 0.0637 FIRE: 1 18:33:28 -895.872352* 0.0608 FIRE: 2 18:33:28 -895.873685* 0.0550 FIRE: 3 18:33:28 -895.875400* 0.0466 FIRE: 4 18:33:28 -895.877212* 0.0357 FIRE: 5 18:33:28 -895.878827* 0.0227 FIRE: 6 18:33:28 -895.880004* 0.0123 FIRE: 7 18:33:28 -895.880634* 0.0103 FIRE: 8 18:33:28 -895.880780* 0.0172 FIRE: 9 18:33:28 -895.880804* 0.0168 FIRE: 10 18:33:28 -895.880852* 0.0160 FIRE: 11 18:33:28 -895.880919* 0.0148 FIRE: 12 18:33:28 -895.881001* 0.0132 FIRE: 13 18:33:28 -895.881091* 0.0113 FIRE: 14 18:33:28 -895.881184* 0.0092 FIRE: 15 18:33:28 -895.881272* 0.0069 FIRE: 16 18:33:28 -895.881359* 0.0052 FIRE: 17 18:33:28 -895.881434* 0.0040 FIRE: 18 18:33:28 -895.881488* 0.0027 FIRE: 19 18:33:28 -895.881515* 0.0049 FIRE: 20 18:33:28 -895.881518* 0.0071 FIRE: 21 18:33:28 -895.881519* 0.0070 FIRE: 22 18:33:28 -895.881523* 0.0068 FIRE: 23 18:33:28 -895.881528* 0.0065 FIRE: 24 18:33:28 -895.881534* 0.0061 FIRE: 25 18:33:28 -895.881541* 0.0057 FIRE: 26 18:33:28 -895.881548* 0.0052 FIRE: 27 18:33:28 -895.881556* 0.0046 FIRE: 28 18:33:28 -895.881564* 0.0039 FIRE: 29 18:33:28 -895.881572* 0.0030 FIRE: 30 18:33:28 -895.881580* 0.0020 FIRE: 31 18:33:28 -895.881586* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207153 Iterations: 373 Function evaluations: 675 Current VFE: 1.2071530936541421 Energy of Supercell: -900.6075915016276 Unrelaxed Cell Volume: 3023.46629849384 Current Relaxed Cell Volume: 3021.0310231364283 Current Relaxation Volume: 2.435275357411683 Current Cell: [[1.44561172e+01 0.00000000e+00 0.00000000e+00] [5.87323822e-05 1.44561215e+01 0.00000000e+00] [5.70006838e-05 4.49184294e-05 1.44561197e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:31 -895.882440* 0.0015 FIRE: 1 18:33:31 -895.882441* 0.0014 FIRE: 2 18:33:31 -895.882442* 0.0012 FIRE: 3 18:33:31 -895.882443* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207150 Iterations: 248 Function evaluations: 476 Current VFE: 1.2071497930618307 Energy of Supercell: -900.6075915016276 Unrelaxed Cell Volume: 3023.46629849384 Current Relaxed Cell Volume: 3021.031415909399 Current Relaxation Volume: 2.4348825844408566 Current Cell: [[1.44561199e+01 0.00000000e+00 0.00000000e+00] [3.07689561e-07 1.44561210e+01 0.00000000e+00] [6.00020367e-08 7.25643272e-07 1.44561194e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:37 -895.882443* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207150 Iterations: 97 Function evaluations: 249 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:39 -895.882443* 0.0010 FIRE: 1 18:33:39 -895.882444* 0.0009 FIRE: 2 18:33:39 -895.882444* 0.0008 FIRE: 3 18:33:39 -895.882445* 0.0007 FIRE: 4 18:33:39 -895.882447* 0.0005 FIRE: 5 18:33:39 -895.882448* 0.0004 FIRE: 6 18:33:39 -895.882449* 0.0004 FIRE: 7 18:33:39 -895.882450* 0.0003 FIRE: 8 18:33:39 -895.882450* 0.0002 FIRE: 9 18:33:39 -895.882451* 0.0002 FIRE: 10 18:33:39 -895.882451* 0.0002 FIRE: 11 18:33:39 -895.882451* 0.0002 FIRE: 12 18:33:39 -895.882451* 0.0002 FIRE: 13 18:33:39 -895.882451* 0.0002 FIRE: 14 18:33:39 -895.882451* 0.0002 FIRE: 15 18:33:39 -895.882451* 0.0001 FIRE: 16 18:33:39 -895.882451* 0.0001 FIRE: 17 18:33:39 -895.882451* 0.0001 FIRE: 18 18:33:39 -895.882451* 0.0000 FIRE: 19 18:33:39 -895.882451* 0.0000 FIRE: 20 18:33:39 -895.882451* 0.0000 Optimization terminated successfully. Current function value: 1.207142 Iterations: 188 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2071420195314886 Vacancy Formation Energy (unrelaxed): 1.217968049316255 Unrelaxed Cell Volume: 3023.46629849384 Relaxed Cell Volume: 3021.031415909399 Relaxation Volume: 2.4348825844408566 Relaxed Cell Vector: [14.45612777959864, 3.155434226197787e-07, 14.456128444112077, 5.980343643339538e-08, 7.263968825384318e-07, 14.456128248646921] Unrelaxed Cell Vector: [14.460002809762956, 0.0, 14.460002809762956, 0.0, 0.0, 14.460002809762956] Relaxed Cell: [[1.44561278e+01 0.00000000e+00 0.00000000e+00] [3.15543423e-07 1.44561284e+01 0.00000000e+00] [5.98034364e-08 7.26396883e-07 1.44561282e+01]] Unrelaxed Cell: [[14.46000281 0. 0. ] [ 0. 14.46000281 0. ] [ 0. 0. 14.46000281]] Supercell Size: 5 Unrelaxed Cell: [[18.07500351 0. 0. ] [ 0. 18.07500351 0. ] [ 0. 0. 18.07500351]] Unrelaxed Cell Vector: [18.075003512203697, 0.0, 18.075003512203697, 0.0, 0.0, 18.075003512203697] Unrelaxed Cell Energy: -1758.9992021512319 Energy of Unrelaxed Cell With Vacancy: -1758.9992021512319 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:45 -1754.263236* 0.0637 FIRE: 1 18:33:45 -1754.263963* 0.0608 FIRE: 2 18:33:45 -1754.265296* 0.0550 FIRE: 3 18:33:45 -1754.267011* 0.0466 FIRE: 4 18:33:45 -1754.268824* 0.0357 FIRE: 5 18:33:45 -1754.270439* 0.0227 FIRE: 6 18:33:45 -1754.271619* 0.0123 FIRE: 7 18:33:45 -1754.272253* 0.0103 FIRE: 8 18:33:45 -1754.272412* 0.0172 FIRE: 9 18:33:45 -1754.272438* 0.0168 FIRE: 10 18:33:45 -1754.272488* 0.0160 FIRE: 11 18:33:45 -1754.272558* 0.0148 FIRE: 12 18:33:45 -1754.272643* 0.0132 FIRE: 13 18:33:45 -1754.272739* 0.0113 FIRE: 14 18:33:45 -1754.272838* 0.0092 FIRE: 15 18:33:45 -1754.272934* 0.0069 FIRE: 16 18:33:45 -1754.273032* 0.0054 FIRE: 17 18:33:45 -1754.273122* 0.0042 FIRE: 18 18:33:45 -1754.273196* 0.0030 FIRE: 19 18:33:45 -1754.273250* 0.0048 FIRE: 20 18:33:45 -1754.273287* 0.0072 FIRE: 21 18:33:45 -1754.273315* 0.0085 FIRE: 22 18:33:45 -1754.273347* 0.0086 FIRE: 23 18:33:45 -1754.273386* 0.0074 FIRE: 24 18:33:45 -1754.273426* 0.0048 FIRE: 25 18:33:45 -1754.273447* 0.0022 FIRE: 26 18:33:45 -1754.273449* 0.0022 FIRE: 27 18:33:45 -1754.273453* 0.0021 FIRE: 28 18:33:45 -1754.273459* 0.0019 FIRE: 29 18:33:45 -1754.273465* 0.0017 FIRE: 30 18:33:45 -1754.273472* 0.0014 FIRE: 31 18:33:45 -1754.273478* 0.0011 FIRE: 32 18:33:45 -1754.273483* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207290 Iterations: 225 Function evaluations: 460 Current VFE: 1.2072901460740013 Energy of Supercell: -1758.9992021512319 Unrelaxed Cell Volume: 5905.207614245786 Current Relaxed Cell Volume: 5902.783286513098 Current Relaxation Volume: 2.4243277326886528 Current Cell: [[ 1.80725311e+01 0.00000000e+00 0.00000000e+00] [-2.34428007e-06 1.80725280e+01 0.00000000e+00] [ 6.69364207e-06 4.30984885e-05 1.80725300e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:55 -1754.273914* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207290 Iterations: 177 Function evaluations: 377 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:01 -1754.273914* 0.0009 FIRE: 1 18:34:01 -1754.273914* 0.0009 FIRE: 2 18:34:01 -1754.273916* 0.0008 FIRE: 3 18:34:01 -1754.273918* 0.0007 FIRE: 4 18:34:01 -1754.273920* 0.0007 FIRE: 5 18:34:01 -1754.273922* 0.0006 FIRE: 6 18:34:01 -1754.273924* 0.0004 FIRE: 7 18:34:01 -1754.273925* 0.0004 FIRE: 8 18:34:01 -1754.273926* 0.0005 FIRE: 9 18:34:01 -1754.273927* 0.0005 FIRE: 10 18:34:01 -1754.273928* 0.0004 FIRE: 11 18:34:01 -1754.273928* 0.0003 FIRE: 12 18:34:01 -1754.273928* 0.0003 FIRE: 13 18:34:01 -1754.273928* 0.0003 FIRE: 14 18:34:01 -1754.273928* 0.0002 FIRE: 15 18:34:01 -1754.273928* 0.0002 FIRE: 16 18:34:01 -1754.273928* 0.0002 FIRE: 17 18:34:01 -1754.273928* 0.0001 FIRE: 18 18:34:01 -1754.273928* 0.0001 FIRE: 19 18:34:01 -1754.273928* 0.0001 FIRE: 20 18:34:01 -1754.273929* 0.0001 Optimization terminated successfully. Current function value: 1.207275 Iterations: 259 Function evaluations: 530 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2072752076442157 Vacancy Formation Energy (unrelaxed): 1.217968049305 Unrelaxed Cell Volume: 5905.207614245786 Relaxed Cell Volume: 5902.783286513098 Relaxation Volume: 2.4243277326886528 Relaxed Cell Vector: [18.07252062252382, -3.0942067833623252e-06, 18.072520926699504, 8.111770255387742e-06, 8.186770260981859e-07, 18.072520723492808] Unrelaxed Cell Vector: [18.075003512203697, 0.0, 18.075003512203697, 0.0, 0.0, 18.075003512203697] Relaxed Cell: [[ 1.80725206e+01 0.00000000e+00 0.00000000e+00] [-3.09420678e-06 1.80725209e+01 0.00000000e+00] [ 8.11177026e-06 8.18677026e-07 1.80725207e+01]] Unrelaxed Cell: [[18.07500351 0. 0. ] [ 0. 18.07500351 0. ] [ 0. 0. 18.07500351]] Supercell Size: 6 Unrelaxed Cell: [[21.69000421 0. 0. ] [ 0. 21.69000421 0. ] [ 0. 0. 21.69000421]] Unrelaxed Cell Vector: [21.690004214644436, 0.0, 21.690004214644436, 0.0, 0.0, 21.690004214644436] Unrelaxed Cell Energy: -3039.550621316723 Energy of Unrelaxed Cell With Vacancy: -3039.550621316723 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:12 -3034.814655* 0.0637 FIRE: 1 18:34:12 -3034.815382* 0.0608 FIRE: 2 18:34:12 -3034.816715* 0.0550 FIRE: 3 18:34:12 -3034.818430* 0.0466 FIRE: 4 18:34:12 -3034.820243* 0.0357 FIRE: 5 18:34:13 -3034.821858* 0.0227 FIRE: 6 18:34:13 -3034.823038* 0.0123 FIRE: 7 18:34:13 -3034.823673* 0.0103 FIRE: 8 18:34:13 -3034.823832* 0.0172 FIRE: 9 18:34:13 -3034.823858* 0.0168 FIRE: 10 18:34:13 -3034.823908* 0.0160 FIRE: 11 18:34:13 -3034.823978* 0.0148 FIRE: 12 18:34:13 -3034.824064* 0.0132 FIRE: 13 18:34:13 -3034.824160* 0.0113 FIRE: 14 18:34:13 -3034.824259* 0.0092 FIRE: 15 18:34:13 -3034.824357* 0.0069 FIRE: 16 18:34:13 -3034.824455* 0.0054 FIRE: 17 18:34:13 -3034.824547* 0.0042 FIRE: 18 18:34:13 -3034.824624* 0.0030 FIRE: 19 18:34:13 -3034.824683* 0.0048 FIRE: 20 18:34:13 -3034.824726* 0.0072 FIRE: 21 18:34:13 -3034.824765* 0.0085 FIRE: 22 18:34:13 -3034.824810* 0.0087 FIRE: 23 18:34:13 -3034.824868* 0.0075 FIRE: 24 18:34:13 -3034.824932* 0.0049 FIRE: 25 18:34:13 -3034.824980* 0.0019 FIRE: 26 18:34:13 -3034.824988* 0.0027 FIRE: 27 18:34:13 -3034.824991* 0.0025 FIRE: 28 18:34:13 -3034.824996* 0.0023 FIRE: 29 18:34:13 -3034.825002* 0.0019 FIRE: 30 18:34:13 -3034.825009* 0.0014 FIRE: 31 18:34:13 -3034.825016* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207358 Iterations: 256 Function evaluations: 486 Current VFE: 1.2073577640571784 Energy of Supercell: -3039.550621316723 Unrelaxed Cell Volume: 10204.198757416709 Current Relaxed Cell Volume: 10201.770898552408 Current Relaxation Volume: 2.4278588643010153 Current Cell: [[2.16882855e+01 0.00000000e+00 0.00000000e+00] [4.86542777e-05 2.16882837e+01 0.00000000e+00] [4.76340284e-05 2.89717209e-05 2.16882824e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:24 -3034.825265* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207358 Iterations: 244 Function evaluations: 476 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:38 -3034.825265* 0.0008 FIRE: 1 18:34:38 -3034.825267* 0.0008 FIRE: 2 18:34:38 -3034.825269* 0.0008 FIRE: 3 18:34:38 -3034.825272* 0.0007 FIRE: 4 18:34:38 -3034.825276* 0.0007 FIRE: 5 18:34:38 -3034.825280* 0.0006 FIRE: 6 18:34:39 -3034.825283* 0.0006 FIRE: 7 18:34:39 -3034.825285* 0.0005 FIRE: 8 18:34:39 -3034.825287* 0.0004 FIRE: 9 18:34:39 -3034.825288* 0.0003 FIRE: 10 18:34:39 -3034.825288* 0.0003 FIRE: 11 18:34:39 -3034.825288* 0.0003 FIRE: 12 18:34:39 -3034.825288* 0.0002 FIRE: 13 18:34:39 -3034.825289* 0.0002 FIRE: 14 18:34:39 -3034.825289* 0.0002 FIRE: 15 18:34:39 -3034.825289* 0.0002 FIRE: 16 18:34:39 -3034.825289* 0.0002 FIRE: 17 18:34:39 -3034.825289* 0.0001 FIRE: 18 18:34:39 -3034.825289* 0.0001 FIRE: 19 18:34:39 -3034.825289* 0.0001 FIRE: 20 18:34:39 -3034.825289* 0.0001 Optimization terminated successfully. Current function value: 1.207334 Iterations: 375 Function evaluations: 712 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2073335115624104 Vacancy Formation Energy (unrelaxed): 1.2179680493054548 Unrelaxed Cell Volume: 10204.198757416709 Relaxed Cell Volume: 10201.770898552408 Relaxation Volume: 2.4278588643010153 Relaxed Cell Vector: [21.688278981782034, -2.5223294631839563e-07, 21.688279022720494, -1.3650407296297464e-06, 1.332803307942336e-06, 21.68827877182745] Unrelaxed Cell Vector: [21.690004214644436, 0.0, 21.690004214644436, 0.0, 0.0, 21.690004214644436] Relaxed Cell: [[ 2.16882790e+01 0.00000000e+00 0.00000000e+00] [-2.52232946e-07 2.16882790e+01 0.00000000e+00] [-1.36504073e-06 1.33280331e-06 2.16882788e+01]] Unrelaxed Cell: [[21.69000421 0. 0. ] [ 0. 21.69000421 0. ] [ 0. 0. 21.69000421]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.217968049316255, 1.217968049305, 1.2179680493054548] Formation Energy By Size: [1.2071420195314886, 1.2072752076442157, 1.2073335115624104] Relaxation Volume By Size: [2.4348825844408566, 2.4243277326886528, 2.4278588643010153] [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: [1.21796805 1.21796805] Fitting Results: (array([1.21796805e+00, 1.47603104e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.20714202 1.20727521] Fitting Results: (array([ 1.20741495, -0.01746729]), 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: [2.43488258 2.42432773] Fitting Results: (array([2.41325379, 1.38424285]), 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: [1.21796805 1.21796805] Fitting Results: (array([ 1.21796805e+00, -1.34910625e-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: [1.20727521 1.20733351] Fitting Results: (array([ 1.2074136 , -0.01729896]), 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: [2.42432773 2.42785886] Fitting Results: (array([ 2.43270932, -1.04769839]), 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: [1.21796805 1.21796805 1.21796805] Fitting Results: (array([1.21796805e+00, 1.06641159e-09]), array([9.00266081e-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: [1.20714202 1.20727521 1.20733351] Fitting Results: (array([ 1.20741435, -0.01742449]), array([9.82853176e-14]), 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: [2.43488258 2.42432773 2.42785886] Fitting Results: (array([2.42181055, 0.76580521]), array([2.05153198e-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: [1.21796805 1.21796805 1.21796805] Fitting Results: (array([ 1.21796805e+00, -7.12198977e-09, 2.84272530e-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: [1.20714202 1.20727521 1.20733351] Fitting Results: (array([ 1.20741251, -0.01656891, -0.00297026]), 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: [2.43488258 2.42432773 2.42785886] Fitting Results: (array([ 2.44842836, -11.59517251, 42.91297221]), 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: [1.21796805 1.21796805 1.21796805] Fitting Results: (array([ 1.21796805e+00, -3.25547094e-09, 5.49500559e-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: [1.20714202 1.20727521 1.20733351] Fitting Results: (array([ 1.20741283, -0.01697291, -0.00574152]), 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: [2.43488258 2.42432773 2.42785886] Fitting Results: (array([ 2.44385049, -5.7583857 , 82.9510408 ]), 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: [1.21796805 1.21796805 1.21796805] Fitting Results: (array([ 1.21796805e+00, -1.98538686e-09, 1.46517505e-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: [1.20714202 1.20727521 1.20733351] Fitting Results: (array([ 1.20741303, -0.01710562, -0.01530906]), 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: [2.43488258 2.42432773 2.42785886] Fitting Results: (array([ 2.44090112, -3.8411029 , 221.17865623]), 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: [[1.217968049293191, 1.2179680493060796], [1.2179680492988594], [1.2179680493164928], [1.2179680493134606], [1.2179680493115062]] Formation Energy Fits By Size: [[1.2074149459919938, 1.2074135993621289], [1.207414353729346], [1.2074125113565413], [1.207412828217567], [1.207413032360079]] Relaxation Volume Fits By Size: [[2.413253789866667, 2.432709319812503], [2.421810546239407], [2.448428357252184], [2.4438504852434013], [2.4409011218949583]] [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" 1.2179680493060796 "source-unit" "eV" "source-std-uncert-value" 2.4252494768008963e-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" 3.615000702440739 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000702440739 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000702440739 "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" 3.5179984043027663 "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" 3.615000702440739 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000702440739 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000702440739 "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" 1.2074135993621289 "source-unit" "eV" "source-std-uncert-value" 2.4276887334065182e-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" 3.615000702440739 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000702440739 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000702440739 "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" 3.5179984043027663 "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" 3.615000702440739 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000702440739 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000702440739 "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" 2.432709319812503 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01719376704521528 } "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" 3.615000702440739 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000702440739 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000702440739 "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" ] } } ]