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_Foiles_Baskes_Universal3_Cu__MO_666348409573_003 [3.61499994993] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.4599998 0. 0. ] [ 0. 14.4599998 0. ] [ 0. 0. 14.4599998]] Unrelaxed Cell Vector: [14.45999979972, 0.0, 14.45999979972, 0.0, 0.0, 14.45999979972] Unrelaxed Cell Energy: -906.240000583 Energy of Unrelaxed Cell With Vacancy: -906.240000583 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:45:29 -901.383461 0.1522 FIRE: 1 21:45:29 -901.386387 0.1426 FIRE: 2 21:45:29 -901.391548 0.1240 FIRE: 3 21:45:29 -901.397761 0.0979 FIRE: 4 21:45:29 -901.403690 0.0662 FIRE: 5 21:45:29 -901.408230 0.0318 FIRE: 6 21:45:29 -901.410860 0.0295 FIRE: 7 21:45:29 -901.411803 0.0286 FIRE: 8 21:45:29 -901.411892 0.0278 FIRE: 9 21:45:29 -901.412064 0.0263 FIRE: 10 21:45:29 -901.412305 0.0240 FIRE: 11 21:45:29 -901.412597 0.0211 FIRE: 12 21:45:29 -901.412920 0.0181 FIRE: 13 21:45:29 -901.413251 0.0158 FIRE: 14 21:45:29 -901.413569 0.0132 FIRE: 15 21:45:29 -901.413885 0.0103 FIRE: 16 21:45:29 -901.414171 0.0093 FIRE: 17 21:45:29 -901.414404 0.0087 FIRE: 18 21:45:29 -901.414573 0.0125 FIRE: 19 21:45:29 -901.414694 0.0164 FIRE: 20 21:45:29 -901.414796 0.0183 FIRE: 21 21:45:29 -901.414902 0.0175 FIRE: 22 21:45:29 -901.415005 0.0139 FIRE: 23 21:45:29 -901.415063 0.0074 FIRE: 24 21:45:29 -901.415072 0.0072 FIRE: 25 21:45:29 -901.415088 0.0068 FIRE: 26 21:45:29 -901.415111 0.0062 FIRE: 27 21:45:29 -901.415138 0.0055 FIRE: 28 21:45:29 -901.415166 0.0045 FIRE: 29 21:45:29 -901.415193 0.0035 FIRE: 30 21:45:29 -901.415217 0.0026 FIRE: 31 21:45:29 -901.415237 0.0019 FIRE: 32 21:45:29 -901.415249 0.0011 FIRE: 33 21:45:29 -901.415251 0.0020 FIRE: 34 21:45:29 -901.415251 0.0019 FIRE: 35 21:45:29 -901.415252 0.0019 FIRE: 36 21:45:29 -901.415252 0.0018 FIRE: 37 21:45:29 -901.415253 0.0018 FIRE: 38 21:45:29 -901.415253 0.0017 FIRE: 39 21:45:29 -901.415254 0.0016 FIRE: 40 21:45:29 -901.415255 0.0015 FIRE: 41 21:45:29 -901.415256 0.0013 FIRE: 42 21:45:29 -901.415257 0.0012 FIRE: 43 21:45:29 -901.415258 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283355 Iterations: 264 Function evaluations: 509 Current VFE: 1.28335498484 Energy of Supercell: -906.240000583 Unrelaxed Cell Volume: 3023.46441037 Current Relaxed Cell Volume: 3020.34143624 Current Relaxation Volume: 3.12297413101 Current Cell: [[1.44550174e+01 0.00000000e+00 0.00000000e+00] [9.14704397e-05 1.44550206e+01 0.00000000e+00] [9.89627897e-07 3.77731284e-05 1.44550203e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:45:35 -901.416646 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283355 Iterations: 245 Function evaluations: 470 Step Time Energy fmax FIRE: 0 21:45:39 -901.416646 0.0007 FIRE: 1 21:45:39 -901.416646 0.0006 FIRE: 2 21:45:39 -901.416646 0.0005 FIRE: 3 21:45:39 -901.416647 0.0004 FIRE: 4 21:45:39 -901.416647 0.0003 FIRE: 5 21:45:39 -901.416648 0.0003 FIRE: 6 21:45:39 -901.416648 0.0003 FIRE: 7 21:45:39 -901.416648 0.0004 FIRE: 8 21:45:39 -901.416648 0.0004 FIRE: 9 21:45:39 -901.416648 0.0004 FIRE: 10 21:45:39 -901.416648 0.0004 FIRE: 11 21:45:39 -901.416648 0.0003 FIRE: 12 21:45:39 -901.416648 0.0003 FIRE: 13 21:45:39 -901.416649 0.0003 FIRE: 14 21:45:39 -901.416649 0.0002 FIRE: 15 21:45:39 -901.416649 0.0002 FIRE: 16 21:45:39 -901.416649 0.0001 FIRE: 17 21:45:39 -901.416649 0.0001 FIRE: 18 21:45:39 -901.416649 0.0001 FIRE: 19 21:45:39 -901.416649 0.0001 Optimization terminated successfully. Current function value: 1.283352 Iterations: 256 Function evaluations: 543 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.28335197486 Vacancy Formation Energy (unrelaxed): 1.31653950764 Unrelaxed Cell Volume: 3023.46441037 Relaxed Cell Volume: 3020.34143624 Relaxation Volume: 3.12297413101 Relaxed Cell Vector: [14.455018187982649, -4.269638872177841e-09, 14.455019114460232, 2.4222712315755386e-06, -5.016474488857019e-07, 14.455017916793246] Unrelaxed Cell Vector: [14.45999979972, 0.0, 14.45999979972, 0.0, 0.0, 14.45999979972] Relaxed Cell: [[ 1.44550182e+01 0.00000000e+00 0.00000000e+00] [-4.26963887e-09 1.44550191e+01 0.00000000e+00] [ 2.42227123e-06 -5.01647449e-07 1.44550179e+01]] Unrelaxed Cell: [[14.4599998 0. 0. ] [ 0. 14.4599998 0. ] [ 0. 0. 14.4599998]] Supercell Size: 5 Unrelaxed Cell: [[18.07499975 0. 0. ] [ 0. 18.07499975 0. ] [ 0. 0. 18.07499975]] Unrelaxed Cell Vector: [18.07499974965, 0.0, 18.07499974965, 0.0, 0.0, 18.07499974965] Unrelaxed Cell Energy: -1770.00000114 Energy of Unrelaxed Cell With Vacancy: -1770.00000114 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:45:44 -1765.143462 0.1522 FIRE: 1 21:45:44 -1765.146387 0.1426 FIRE: 2 21:45:44 -1765.151548 0.1240 FIRE: 3 21:45:44 -1765.157762 0.0979 FIRE: 4 21:45:44 -1765.163691 0.0662 FIRE: 5 21:45:44 -1765.168232 0.0318 FIRE: 6 21:45:44 -1765.170864 0.0295 FIRE: 7 21:45:44 -1765.171813 0.0286 FIRE: 8 21:45:44 -1765.171902 0.0278 FIRE: 9 21:45:44 -1765.172074 0.0263 FIRE: 10 21:45:44 -1765.172317 0.0240 FIRE: 11 21:45:44 -1765.172611 0.0211 FIRE: 12 21:45:44 -1765.172936 0.0181 FIRE: 13 21:45:44 -1765.173271 0.0158 FIRE: 14 21:45:44 -1765.173593 0.0133 FIRE: 15 21:45:44 -1765.173915 0.0104 FIRE: 16 21:45:44 -1765.174212 0.0094 FIRE: 17 21:45:44 -1765.174460 0.0088 FIRE: 18 21:45:44 -1765.174656 0.0125 FIRE: 19 21:45:44 -1765.174817 0.0165 FIRE: 20 21:45:44 -1765.174979 0.0184 FIRE: 21 21:45:44 -1765.175169 0.0179 FIRE: 22 21:45:44 -1765.175382 0.0144 FIRE: 23 21:45:44 -1765.175567 0.0080 FIRE: 24 21:45:44 -1765.175646 0.0040 FIRE: 25 21:45:44 -1765.175654 0.0038 FIRE: 26 21:45:44 -1765.175668 0.0036 FIRE: 27 21:45:44 -1765.175687 0.0033 FIRE: 28 21:45:44 -1765.175708 0.0029 FIRE: 29 21:45:44 -1765.175730 0.0025 FIRE: 30 21:45:44 -1765.175750 0.0020 FIRE: 31 21:45:44 -1765.175767 0.0015 FIRE: 32 21:45:44 -1765.175780 0.0014 FIRE: 33 21:45:44 -1765.175790 0.0016 FIRE: 34 21:45:44 -1765.175795 0.0018 FIRE: 35 21:45:44 -1765.175797 0.0016 FIRE: 36 21:45:44 -1765.175797 0.0015 FIRE: 37 21:45:44 -1765.175798 0.0015 FIRE: 38 21:45:44 -1765.175799 0.0014 FIRE: 39 21:45:44 -1765.175801 0.0012 FIRE: 40 21:45:44 -1765.175803 0.0010 FIRE: 41 21:45:44 -1765.175804 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283486 Iterations: 320 Function evaluations: 609 Current VFE: 1.28348560312 Energy of Supercell: -1770.00000114 Unrelaxed Cell Volume: 5905.2039265 Current Relaxed Cell Volume: 5902.08171716 Current Relaxation Volume: 3.12220934562 Current Cell: [[1.80718170e+01 0.00000000e+00 0.00000000e+00] [7.96774934e-05 1.80718136e+01 0.00000000e+00] [3.55767996e-05 4.63599168e-05 1.80718104e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:45:53 -1765.176516 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283486 Iterations: 266 Function evaluations: 508 Step Time Energy fmax FIRE: 0 21:46:02 -1765.176516 0.0009 FIRE: 1 21:46:02 -1765.176516 0.0008 FIRE: 2 21:46:02 -1765.176517 0.0006 FIRE: 3 21:46:02 -1765.176519 0.0004 FIRE: 4 21:46:02 -1765.176520 0.0003 FIRE: 5 21:46:02 -1765.176520 0.0003 FIRE: 6 21:46:02 -1765.176520 0.0004 FIRE: 7 21:46:02 -1765.176520 0.0004 FIRE: 8 21:46:02 -1765.176520 0.0004 FIRE: 9 21:46:02 -1765.176520 0.0004 FIRE: 10 21:46:02 -1765.176520 0.0003 FIRE: 11 21:46:02 -1765.176521 0.0003 FIRE: 12 21:46:02 -1765.176521 0.0002 FIRE: 13 21:46:02 -1765.176521 0.0002 FIRE: 14 21:46:02 -1765.176521 0.0001 FIRE: 15 21:46:02 -1765.176521 0.0001 FIRE: 16 21:46:02 -1765.176521 0.0001 FIRE: 17 21:46:02 -1765.176521 0.0002 FIRE: 18 21:46:02 -1765.176521 0.0002 FIRE: 19 21:46:02 -1765.176521 0.0002 Optimization terminated successfully. Current function value: 1.283480 Iterations: 316 Function evaluations: 632 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.28347970798 Vacancy Formation Energy (unrelaxed): 1.31653950767 Unrelaxed Cell Volume: 5905.2039265 Relaxed Cell Volume: 5902.08171716 Relaxation Volume: 3.12220934562 Relaxed Cell Vector: [18.071817158703297, 6.57528046929301e-07, 18.071812490466883, 1.5846319957140392e-06, -1.5444861048477582e-06, 18.07181451336801] Unrelaxed Cell Vector: [18.07499974965, 0.0, 18.07499974965, 0.0, 0.0, 18.07499974965] Relaxed Cell: [[ 1.80718172e+01 0.00000000e+00 0.00000000e+00] [ 6.57528047e-07 1.80718125e+01 0.00000000e+00] [ 1.58463200e-06 -1.54448610e-06 1.80718145e+01]] Unrelaxed Cell: [[18.07499975 0. 0. ] [ 0. 18.07499975 0. ] [ 0. 0. 18.07499975]] Supercell Size: 6 Unrelaxed Cell: [[21.6899997 0. 0. ] [ 0. 21.6899997 0. ] [ 0. 0. 21.6899997]] Unrelaxed Cell Vector: [21.68999969958, 0.0, 21.68999969958, 0.0, 0.0, 21.68999969958] Unrelaxed Cell Energy: -3058.56000197 Energy of Unrelaxed Cell With Vacancy: -3058.56000197 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:46:13 -3053.703462 0.1522 FIRE: 1 21:46:13 -3053.706388 0.1426 FIRE: 2 21:46:13 -3053.711549 0.1240 FIRE: 3 21:46:13 -3053.717763 0.0979 FIRE: 4 21:46:13 -3053.723692 0.0662 FIRE: 5 21:46:13 -3053.728233 0.0318 FIRE: 6 21:46:13 -3053.730865 0.0295 FIRE: 7 21:46:13 -3053.731813 0.0286 FIRE: 8 21:46:13 -3053.731903 0.0278 FIRE: 9 21:46:13 -3053.732075 0.0263 FIRE: 10 21:46:13 -3053.732318 0.0240 FIRE: 11 21:46:13 -3053.732612 0.0211 FIRE: 12 21:46:13 -3053.732937 0.0181 FIRE: 13 21:46:13 -3053.733272 0.0158 FIRE: 14 21:46:13 -3053.733595 0.0133 FIRE: 15 21:46:13 -3053.733917 0.0104 FIRE: 16 21:46:13 -3053.734214 0.0094 FIRE: 17 21:46:13 -3053.734464 0.0088 FIRE: 18 21:46:13 -3053.734661 0.0125 FIRE: 19 21:46:13 -3053.734826 0.0165 FIRE: 20 21:46:13 -3053.734994 0.0185 FIRE: 21 21:46:13 -3053.735193 0.0179 FIRE: 22 21:46:13 -3053.735423 0.0144 FIRE: 23 21:46:13 -3053.735635 0.0081 FIRE: 24 21:46:13 -3053.735758 0.0039 FIRE: 25 21:46:13 -3053.735759 0.0082 FIRE: 26 21:46:13 -3053.735773 0.0078 FIRE: 27 21:46:13 -3053.735798 0.0071 FIRE: 28 21:46:13 -3053.735832 0.0061 FIRE: 29 21:46:13 -3053.735868 0.0048 FIRE: 30 21:46:13 -3053.735903 0.0034 FIRE: 31 21:46:13 -3053.735932 0.0019 FIRE: 32 21:46:13 -3053.735955 0.0021 FIRE: 33 21:46:13 -3053.735974 0.0026 FIRE: 34 21:46:13 -3053.735989 0.0028 FIRE: 35 21:46:13 -3053.736004 0.0027 FIRE: 36 21:46:13 -3053.736019 0.0023 FIRE: 37 21:46:13 -3053.736029 0.0016 FIRE: 38 21:46:13 -3053.736028 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283564 Iterations: 343 Function evaluations: 642 Current VFE: 1.28356388508 Energy of Supercell: -3058.56000197 Unrelaxed Cell Volume: 10204.192385 Current Relaxed Cell Volume: 10201.0795646 Current Relaxation Volume: 3.11282043754 Current Cell: [[2.16877943e+01 0.00000000e+00 0.00000000e+00] [4.93539941e-05 2.16877944e+01 0.00000000e+00] [4.73885905e-05 3.75654617e-05 2.16877931e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:46:31 -3053.736438 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283564 Iterations: 199 Function evaluations: 408 Step Time Energy fmax FIRE: 0 21:46:41 -3053.736438 0.0009 FIRE: 1 21:46:41 -3053.736439 0.0009 FIRE: 2 21:46:41 -3053.736442 0.0008 FIRE: 3 21:46:41 -3053.736445 0.0008 FIRE: 4 21:46:41 -3053.736448 0.0006 FIRE: 5 21:46:41 -3053.736451 0.0005 FIRE: 6 21:46:41 -3053.736453 0.0005 FIRE: 7 21:46:41 -3053.736454 0.0004 FIRE: 8 21:46:41 -3053.736455 0.0003 FIRE: 9 21:46:41 -3053.736456 0.0002 FIRE: 10 21:46:41 -3053.736456 0.0002 FIRE: 11 21:46:41 -3053.736456 0.0002 FIRE: 12 21:46:41 -3053.736456 0.0002 FIRE: 13 21:46:41 -3053.736456 0.0002 FIRE: 14 21:46:41 -3053.736456 0.0002 FIRE: 15 21:46:41 -3053.736456 0.0002 FIRE: 16 21:46:41 -3053.736457 0.0001 FIRE: 17 21:46:41 -3053.736457 0.0001 FIRE: 18 21:46:41 -3053.736457 0.0001 FIRE: 19 21:46:41 -3053.736457 0.0001 Optimization terminated successfully. Current function value: 1.283545 Iterations: 337 Function evaluations: 661 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.28354482326 Vacancy Formation Energy (unrelaxed): 1.31653950762 Unrelaxed Cell Volume: 10204.192385 Relaxed Cell Volume: 10201.0795646 Relaxation Volume: 3.11282043754 Relaxed Cell Vector: [21.687788026227818, -8.048568614451502e-07, 21.687787681316763, 2.4651914586279503e-06, 3.269535569866375e-07, 21.687789714007337] Unrelaxed Cell Vector: [21.68999969958, 0.0, 21.68999969958, 0.0, 0.0, 21.68999969958] Relaxed Cell: [[ 2.16877880e+01 0.00000000e+00 0.00000000e+00] [-8.04856861e-07 2.16877877e+01 0.00000000e+00] [ 2.46519146e-06 3.26953557e-07 2.16877897e+01]] Unrelaxed Cell: [[21.6899997 0. 0. ] [ 0. 21.6899997 0. ] [ 0. 0. 21.6899997]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3165395076434834, 1.316539507674861, 1.3165395076221102] Formation Energy By Size: [1.283351974862967, 1.2834797079783584, 1.2835448232608542] Relaxation Volume By Size: [3.122974131011233, 3.1222093456190123, 3.1128204375381756] [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: [1.31653951 1.31653951] Fitting Results: (array([ 1.31653951e+00, -4.11514542e-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: [1.28335197 1.28347971] Fitting Results: (array([ 1.28361372, -0.01675188]), 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: [3.12297413 3.12220935] Fitting Results: (array([3.12140695, 0.10029972]), 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: [1.31653951 1.31653951] Fitting Results: (array([1.31653951e+00, 1.56513097e-08]), 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: [1.28347971 1.28354482] Fitting Results: (array([ 1.28363427, -0.01931992]), 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: [3.12220935 3.11282044] Fitting Results: (array([3.09992359, 2.78571998]), 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: [1.31653951 1.31653951 1.31653951] Fitting Results: (array([1.31653951e+00, 9.11483284e-10]), array([1.35527014e-21]), 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 1.28347971 1.28354482] Fitting Results: (array([ 1.28362276, -0.01740493]), array([2.28756799e-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: [3.12297413 3.12220935 3.11282044] Fitting Results: (array([3.11195833, 0.78319655]), array([2.50147782e-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: [1.31653951 1.31653951 1.31653951] Fitting Results: (array([ 1.31653951e+00, 1.01379219e-07, -3.48788684e-07]), 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 1.28347971 1.28354482] Fitting Results: (array([ 1.28365087, -0.03045764, 0.04531442]), 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: [3.12297413 3.12220935 3.11282044] Fitting Results: (array([ 3.08256617, 14.43254769, -47.38575209]), 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: [1.31653951 1.31653951 1.31653951] Fitting Results: (array([ 1.31653951e+00, 5.39388977e-08, -6.74210683e-07]), 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 1.28347971 1.28354482] Fitting Results: (array([ 1.28364603, -0.02429422, 0.08759306]), 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: [3.12297413 3.12220935 3.11282044] Fitting Results: (array([ 3.08762119, 7.98739792, -91.59695197]), 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: [1.31653951 1.31653951 1.31653951] Fitting Results: (array([ 1.31653951e+00, 3.83555785e-08, -1.79769912e-06]), 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 1.28347971 1.28354482] Fitting Results: (array([ 1.28364292, -0.02226965, 0.23355602]), 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: [3.12297413 3.12220935 3.11282044] Fitting Results: (array([ 3.09087796, 5.87027849, -244.23190543]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.3165395077077813, 1.3165395075496504]) list([1.3165395076382338]) list([1.3165395074218895]) list([1.316539507459098]) list([1.316539507483069])] Formation Energy Fits By Size: [list([1.2836137230502442, 1.2836342673302168]) list([1.2836227586508713]) list([1.283650866019996]) list([1.2836460319658998]) list([1.2836429175533624])] Relaxation Volume Fits By Size: [list([3.1214069478304505, 3.099923585778786]) list([3.1119583285610077]) list([3.082566167432406]) list([3.087621186856943]) list([3.0908779596517664])] [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" 1.3165395075496504 "source-unit" "eV" "source-std-uncert-value" 1.906181842102411e-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" 3.61499994993 "source-unit" "angstrom" } "host-b" { "source-value" 3.61499994993 "source-unit" "angstrom" } "host-c" { "source-value" 3.61499994993 "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" 3.540000002279822 "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" 3.61499994993 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61499994993 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61499994993 "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" 1.2836342673302168 "source-unit" "eV" "source-std-uncert-value" 2.5275866431887555e-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" 3.61499994993 "source-unit" "angstrom" } "host-b" { "source-value" 3.61499994993 "source-unit" "angstrom" } "host-c" { "source-value" 3.61499994993 "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" 3.540000002279822 "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" 3.61499994993 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61499994993 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61499994993 "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" 3.099923585778786 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01899485875587632 } "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" 3.61499994993 "source-unit" "angstrom" } "host-b" { "source-value" 3.61499994993 "source-unit" "angstrom" } "host-c" { "source-value" 3.61499994993 "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" ] } } ]