Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cu fcc EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 [3.5928099304399996] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.37123972 0. 0. ] [ 0. 14.37123972 0. ] [ 0. 0. 14.37123972]] Unrelaxed Cell Vector: [14.371239721759999, 0.0, 14.371239721759999, 0.0, 0.0, 14.371239721759999] Unrelaxed Cell Energy: -898.991637176 Energy of Unrelaxed Cell With Vacancy: -898.991637176 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:58 -894.272947 0.1184 FIRE: 1 22:19:59 -894.274740 0.1104 FIRE: 2 22:19:59 -894.277873 0.0952 FIRE: 3 22:19:59 -894.281583 0.0738 FIRE: 4 22:19:59 -894.285020 0.0481 FIRE: 5 22:19:59 -894.287518 0.0234 FIRE: 6 22:19:59 -894.288813 0.0223 FIRE: 7 22:19:59 -894.289128 0.0263 FIRE: 8 22:19:59 -894.289186 0.0256 FIRE: 9 22:19:59 -894.289295 0.0242 FIRE: 10 22:19:59 -894.289448 0.0222 FIRE: 11 22:19:59 -894.289633 0.0196 FIRE: 12 22:19:59 -894.289834 0.0165 FIRE: 13 22:19:59 -894.290036 0.0130 FIRE: 14 22:19:59 -894.290225 0.0091 FIRE: 15 22:19:59 -894.290405 0.0072 FIRE: 16 22:19:59 -894.290557 0.0069 FIRE: 17 22:19:59 -894.290663 0.0062 FIRE: 18 22:19:59 -894.290720 0.0100 FIRE: 19 22:19:59 -894.290744 0.0134 FIRE: 20 22:19:59 -894.290749 0.0132 FIRE: 21 22:19:59 -894.290760 0.0129 FIRE: 22 22:19:59 -894.290775 0.0123 FIRE: 23 22:19:59 -894.290793 0.0116 FIRE: 24 22:19:59 -894.290814 0.0107 FIRE: 25 22:19:59 -894.290837 0.0097 FIRE: 26 22:19:59 -894.290860 0.0086 FIRE: 27 22:19:59 -894.290884 0.0073 FIRE: 28 22:19:59 -894.290908 0.0057 FIRE: 29 22:19:59 -894.290929 0.0038 FIRE: 30 22:19:59 -894.290946 0.0021 FIRE: 31 22:19:59 -894.290958 0.0027 FIRE: 32 22:19:59 -894.290965 0.0031 FIRE: 33 22:19:59 -894.290971 0.0035 FIRE: 34 22:19:59 -894.290977 0.0044 FIRE: 35 22:19:59 -894.290987 0.0046 FIRE: 36 22:19:59 -894.290996 0.0039 FIRE: 37 22:19:59 -894.291001 0.0025 FIRE: 38 22:19:59 -894.291002 0.0025 FIRE: 39 22:19:59 -894.291003 0.0024 FIRE: 40 22:19:59 -894.291004 0.0022 FIRE: 41 22:19:59 -894.291006 0.0020 FIRE: 42 22:19:59 -894.291008 0.0017 FIRE: 43 22:19:59 -894.291010 0.0014 FIRE: 44 22:19:59 -894.291011 0.0011 FIRE: 45 22:19:59 -894.291012 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188322 Iterations: 433 Function evaluations: 763 Current VFE: 1.18832217944 Energy of Supercell: -898.991637176 Unrelaxed Cell Volume: 2968.12851536 Current Relaxed Cell Volume: 2966.09850731 Current Relaxation Volume: 2.03000804444 Current Cell: [[ 1.43679625e+01 0.00000000e+00 0.00000000e+00] [-1.16502938e-07 1.43679627e+01 0.00000000e+00] [-1.02205742e-07 -6.51152819e-08 1.43679627e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:18 -894.291629 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188322 Iterations: 105 Function evaluations: 265 Step Time Energy fmax FIRE: 0 22:20:24 -894.291629 0.0005 FIRE: 1 22:20:24 -894.291629 0.0004 FIRE: 2 22:20:24 -894.291629 0.0004 FIRE: 3 22:20:24 -894.291629 0.0003 FIRE: 4 22:20:24 -894.291630 0.0003 FIRE: 5 22:20:24 -894.291630 0.0002 FIRE: 6 22:20:24 -894.291630 0.0002 FIRE: 7 22:20:24 -894.291630 0.0003 FIRE: 8 22:20:24 -894.291630 0.0003 FIRE: 9 22:20:24 -894.291630 0.0002 FIRE: 10 22:20:24 -894.291630 0.0002 FIRE: 11 22:20:24 -894.291630 0.0002 FIRE: 12 22:20:24 -894.291630 0.0002 FIRE: 13 22:20:24 -894.291630 0.0002 FIRE: 14 22:20:24 -894.291630 0.0001 FIRE: 15 22:20:24 -894.291630 0.0001 FIRE: 16 22:20:24 -894.291630 0.0001 FIRE: 17 22:20:24 -894.291630 0.0000 FIRE: 18 22:20:24 -894.291630 0.0000 FIRE: 19 22:20:24 -894.291630 0.0000 Optimization terminated successfully. Current function value: 1.188321 Iterations: 160 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.18832102432 Vacancy Formation Energy (unrelaxed): 1.20700369521 Unrelaxed Cell Volume: 2968.12851536 Relaxed Cell Volume: 2966.09850731 Relaxation Volume: 2.03000804444 Relaxed Cell Vector: [14.367962096825181, -1.166620709263858e-07, 14.367961809529024, -1.0480246285621409e-07, -6.499340570023967e-08, 14.367962019324192] Unrelaxed Cell Vector: [14.371239721759999, 0.0, 14.371239721759999, 0.0, 0.0, 14.371239721759999] Relaxed Cell: [[ 1.43679621e+01 0.00000000e+00 0.00000000e+00] [-1.16662071e-07 1.43679618e+01 0.00000000e+00] [-1.04802463e-07 -6.49934057e-08 1.43679620e+01]] Unrelaxed Cell: [[14.37123972 0. 0. ] [ 0. 14.37123972 0. ] [ 0. 0. 14.37123972]] Supercell Size: 5 Unrelaxed Cell: [[17.96404965 0. 0. ] [ 0. 17.96404965 0. ] [ 0. 0. 17.96404965]] Unrelaxed Cell Vector: [17.964049652199996, 0.0, 17.964049652199996, 0.0, 0.0, 17.964049652199996] Unrelaxed Cell Energy: -1755.84304136 Energy of Unrelaxed Cell With Vacancy: -1755.84304136 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:35 -1751.124352 0.1184 FIRE: 1 22:20:35 -1751.126144 0.1104 FIRE: 2 22:20:35 -1751.129278 0.0952 FIRE: 3 22:20:35 -1751.132987 0.0738 FIRE: 4 22:20:35 -1751.136424 0.0481 FIRE: 5 22:20:35 -1751.138922 0.0234 FIRE: 6 22:20:35 -1751.140218 0.0223 FIRE: 7 22:20:35 -1751.140534 0.0263 FIRE: 8 22:20:35 -1751.140592 0.0256 FIRE: 9 22:20:36 -1751.140702 0.0242 FIRE: 10 22:20:36 -1751.140855 0.0222 FIRE: 11 22:20:36 -1751.141040 0.0196 FIRE: 12 22:20:36 -1751.141242 0.0165 FIRE: 13 22:20:36 -1751.141446 0.0130 FIRE: 14 22:20:36 -1751.141637 0.0091 FIRE: 15 22:20:36 -1751.141820 0.0073 FIRE: 16 22:20:36 -1751.141977 0.0069 FIRE: 17 22:20:36 -1751.142093 0.0063 FIRE: 18 22:20:36 -1751.142167 0.0100 FIRE: 19 22:20:36 -1751.142217 0.0135 FIRE: 20 22:20:36 -1751.142268 0.0152 FIRE: 21 22:20:36 -1751.142343 0.0149 FIRE: 22 22:20:36 -1751.142441 0.0122 FIRE: 23 22:20:36 -1751.142534 0.0072 FIRE: 24 22:20:36 -1751.142576 0.0038 FIRE: 25 22:20:36 -1751.142581 0.0037 FIRE: 26 22:20:36 -1751.142591 0.0034 FIRE: 27 22:20:36 -1751.142604 0.0031 FIRE: 28 22:20:36 -1751.142619 0.0027 FIRE: 29 22:20:36 -1751.142633 0.0022 FIRE: 30 22:20:36 -1751.142646 0.0018 FIRE: 31 22:20:36 -1751.142656 0.0013 FIRE: 32 22:20:36 -1751.142664 0.0010 FIRE: 33 22:20:36 -1751.142668 0.0014 FIRE: 34 22:20:36 -1751.142669 0.0015 FIRE: 35 22:20:36 -1751.142670 0.0015 FIRE: 36 22:20:36 -1751.142670 0.0014 FIRE: 37 22:20:36 -1751.142671 0.0013 FIRE: 38 22:20:36 -1751.142672 0.0012 FIRE: 39 22:20:36 -1751.142673 0.0011 FIRE: 40 22:20:36 -1751.142674 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188365 Iterations: 449 Function evaluations: 783 Current VFE: 1.18836514932 Energy of Supercell: -1755.84304136 Unrelaxed Cell Volume: 5797.12600656 Current Relaxed Cell Volume: 5795.09570956 Current Relaxation Volume: 2.0302970034 Current Cell: [[ 1.79619523e+01 0.00000000e+00 0.00000000e+00] [-1.23196825e-07 1.79619521e+01 0.00000000e+00] [-3.56222975e-07 -8.10494231e-08 1.79619523e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:10 -1751.142990 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188365 Iterations: 127 Function evaluations: 295 Step Time Energy fmax FIRE: 0 22:21:21 -1751.142990 0.0010 FIRE: 1 22:21:21 -1751.142991 0.0008 FIRE: 2 22:21:21 -1751.142992 0.0007 FIRE: 3 22:21:21 -1751.142992 0.0004 FIRE: 4 22:21:21 -1751.142993 0.0003 FIRE: 5 22:21:21 -1751.142993 0.0004 FIRE: 6 22:21:21 -1751.142994 0.0004 FIRE: 7 22:21:21 -1751.142994 0.0004 FIRE: 8 22:21:21 -1751.142994 0.0004 FIRE: 9 22:21:21 -1751.142994 0.0003 FIRE: 10 22:21:21 -1751.142994 0.0003 FIRE: 11 22:21:21 -1751.142994 0.0002 FIRE: 12 22:21:21 -1751.142994 0.0002 FIRE: 13 22:21:21 -1751.142994 0.0001 FIRE: 14 22:21:21 -1751.142994 0.0001 FIRE: 15 22:21:21 -1751.142994 0.0001 FIRE: 16 22:21:21 -1751.142994 0.0001 FIRE: 17 22:21:21 -1751.142994 0.0002 FIRE: 18 22:21:21 -1751.142994 0.0002 FIRE: 19 22:21:21 -1751.142994 0.0002 Optimization terminated successfully. Current function value: 1.188361 Iterations: 178 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.18836071297 Vacancy Formation Energy (unrelaxed): 1.20700369521 Unrelaxed Cell Volume: 5797.12600656 Relaxed Cell Volume: 5795.09570956 Relaxation Volume: 2.0302970034 Relaxed Cell Vector: [17.961953699374043, -1.2227690251166496e-07, 17.961953760336957, -3.685579482412749e-07, -8.297077129873351e-08, 17.961953656122283] Unrelaxed Cell Vector: [17.964049652199996, 0.0, 17.964049652199996, 0.0, 0.0, 17.964049652199996] Relaxed Cell: [[ 1.79619537e+01 0.00000000e+00 0.00000000e+00] [-1.22276903e-07 1.79619538e+01 0.00000000e+00] [-3.68557948e-07 -8.29707713e-08 1.79619537e+01]] Unrelaxed Cell: [[17.96404965 0. 0. ] [ 0. 17.96404965 0. ] [ 0. 0. 17.96404965]] Supercell Size: 6 Unrelaxed Cell: [[21.55685958 0. 0. ] [ 0. 21.55685958 0. ] [ 0. 0. 21.55685958]] Unrelaxed Cell Vector: [21.556859582639998, 0.0, 21.556859582639998, 0.0, 0.0, 21.556859582639998] Unrelaxed Cell Energy: -3034.09677547 Energy of Unrelaxed Cell With Vacancy: -3034.09677547 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:40 -3029.378086 0.1184 FIRE: 1 22:21:40 -3029.379878 0.1104 FIRE: 2 22:21:40 -3029.383012 0.0952 FIRE: 3 22:21:40 -3029.386721 0.0738 FIRE: 4 22:21:40 -3029.390159 0.0481 FIRE: 5 22:21:40 -3029.392657 0.0234 FIRE: 6 22:21:40 -3029.393952 0.0223 FIRE: 7 22:21:40 -3029.394269 0.0263 FIRE: 8 22:21:40 -3029.394326 0.0256 FIRE: 9 22:21:40 -3029.394436 0.0242 FIRE: 10 22:21:40 -3029.394589 0.0222 FIRE: 11 22:21:40 -3029.394774 0.0196 FIRE: 12 22:21:40 -3029.394976 0.0165 FIRE: 13 22:21:40 -3029.395180 0.0130 FIRE: 14 22:21:40 -3029.395371 0.0091 FIRE: 15 22:21:40 -3029.395555 0.0073 FIRE: 16 22:21:40 -3029.395712 0.0069 FIRE: 17 22:21:40 -3029.395828 0.0063 FIRE: 18 22:21:40 -3029.395903 0.0100 FIRE: 19 22:21:40 -3029.395954 0.0135 FIRE: 20 22:21:40 -3029.396008 0.0152 FIRE: 21 22:21:40 -3029.396088 0.0149 FIRE: 22 22:21:40 -3029.396196 0.0122 FIRE: 23 22:21:40 -3029.396304 0.0073 FIRE: 24 22:21:41 -3029.396371 0.0038 FIRE: 25 22:21:41 -3029.396370 0.0058 FIRE: 26 22:21:41 -3029.396378 0.0055 FIRE: 27 22:21:41 -3029.396393 0.0050 FIRE: 28 22:21:41 -3029.396413 0.0042 FIRE: 29 22:21:41 -3029.396434 0.0032 FIRE: 30 22:21:41 -3029.396454 0.0021 FIRE: 31 22:21:41 -3029.396469 0.0013 FIRE: 32 22:21:41 -3029.396480 0.0015 FIRE: 33 22:21:41 -3029.396488 0.0020 FIRE: 34 22:21:41 -3029.396494 0.0023 FIRE: 35 22:21:41 -3029.396500 0.0021 FIRE: 36 22:21:41 -3029.396506 0.0017 FIRE: 37 22:21:41 -3029.396510 0.0010 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188397 Iterations: 433 Function evaluations: 744 Current VFE: 1.18839671715 Energy of Supercell: -3034.09677547 Unrelaxed Cell Volume: 10017.4337393 Current Relaxed Cell Volume: 10015.4097225 Current Relaxation Volume: 2.02401686351 Current Cell: [[ 2.15554080e+01 0.00000000e+00 0.00000000e+00] [ 3.32480080e-07 2.15554075e+01 0.00000000e+00] [-1.43944397e-07 1.68323698e-07 2.15554074e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:25 -3029.396693 0.0013 FIRE: 1 22:22:25 -3029.396694 0.0012 FIRE: 2 22:22:25 -3029.396696 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188393 Iterations: 136 Function evaluations: 312 Current VFE: 1.18839348589 Energy of Supercell: -3034.09677547 Unrelaxed Cell Volume: 10017.4337393 Current Relaxed Cell Volume: 10015.4090492 Current Relaxation Volume: 2.02469011244 Current Cell: [[ 2.15554071e+01 0.00000000e+00 0.00000000e+00] [ 3.35684574e-07 2.15554073e+01 0.00000000e+00] [-1.48752263e-07 1.70266765e-07 2.15554070e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:44 -3029.396696 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188393 Iterations: 110 Function evaluations: 267 Step Time Energy fmax FIRE: 0 22:23:01 -3029.396696 0.0009 FIRE: 1 22:23:01 -3029.396697 0.0008 FIRE: 2 22:23:01 -3029.396698 0.0007 FIRE: 3 22:23:02 -3029.396699 0.0004 FIRE: 4 22:23:02 -3029.396700 0.0003 FIRE: 5 22:23:02 -3029.396701 0.0003 FIRE: 6 22:23:02 -3029.396701 0.0004 FIRE: 7 22:23:02 -3029.396701 0.0005 FIRE: 8 22:23:02 -3029.396701 0.0005 FIRE: 9 22:23:02 -3029.396701 0.0004 FIRE: 10 22:23:02 -3029.396701 0.0004 FIRE: 11 22:23:02 -3029.396702 0.0004 FIRE: 12 22:23:02 -3029.396702 0.0003 FIRE: 13 22:23:02 -3029.396702 0.0003 FIRE: 14 22:23:02 -3029.396702 0.0002 FIRE: 15 22:23:02 -3029.396702 0.0002 FIRE: 16 22:23:02 -3029.396702 0.0001 FIRE: 17 22:23:02 -3029.396702 0.0002 FIRE: 18 22:23:02 -3029.396702 0.0002 FIRE: 19 22:23:02 -3029.396702 0.0003 Optimization terminated successfully. Current function value: 1.188387 Iterations: 183 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.18838717717 Vacancy Formation Energy (unrelaxed): 1.20700369521 Unrelaxed Cell Volume: 10017.4337393 Relaxed Cell Volume: 10015.4090492 Relaxation Volume: 2.02469011244 Relaxed Cell Vector: [21.555404976532643, 3.458552930030584e-07, 21.555405463141085, -1.4742013507119766e-07, 1.6969099569490643e-07, 21.555404751783747] Unrelaxed Cell Vector: [21.556859582639998, 0.0, 21.556859582639998, 0.0, 0.0, 21.556859582639998] Relaxed Cell: [[ 2.15554050e+01 0.00000000e+00 0.00000000e+00] [ 3.45855293e-07 2.15554055e+01 0.00000000e+00] [-1.47420135e-07 1.69690996e-07 2.15554048e+01]] Unrelaxed Cell: [[21.55685958 0. 0. ] [ 0. 21.55685958 0. ] [ 0. 0. 21.55685958]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2070036952110286, 1.207003695211597, 1.2070036952136434] Formation Energy By Size: [1.1883210243207714, 1.188360712968688, 1.1883871771674421] Relaxation Volume By Size: [2.0300080444421837, 2.0302970033953898, 2.0246901124392025] [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: [1.2070037 1.2070037] Fitting Results: (array([ 1.20700370e+00, -7.45407909e-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: [1.18832102 1.18836071] Fitting Results: (array([ 1.18840235, -0.00520507]), 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: [2.03000804 2.030297 ] Fitting Results: (array([ 2.03060017, -0.03789626]), 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: [1.2070037 1.2070037] Fitting Results: (array([ 1.20700370e+00, -6.07190986e-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: [1.18836071 1.18838718] Fitting Results: (array([ 1.18842353, -0.00785202]), 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: [2.030297 2.02469011] Fitting Results: (array([2.01698834, 1.66358303]), 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: [1.2070037 1.2070037 1.2070037] Fitting Results: (array([ 1.20700370e+00, -2.09974567e-10]), array([9.84087951e-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: [1.18832102 1.18836071 1.18838718] Fitting Results: (array([ 1.18841167, -0.00587818]), array([2.43031429e-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: [2.03000804 2.030297 2.02469011] Fitting Results: (array([2.02461354, 0.39478641]), array([1.00421214e-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: [1.2070037 1.2070037 1.2070037] Fitting Results: (array([ 1.20700370e+00, -2.91723874e-09, 9.39867013e-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: [1.18832102 1.18836071 1.18838718] Fitting Results: (array([ 1.18844064, -0.01933198, 0.04670686]), 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: [2.03000804 2.030297 2.02469011] Fitting Results: (array([ 2.0059907 , 9.04300011, -30.02355981]), 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: [1.2070037 1.2070037 1.2070037] Fitting Results: (array([ 1.20700370e+00, -1.63888323e-09, 1.81676875e-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: [1.18832102 1.18836071 1.18838718] Fitting Results: (array([ 1.18843566, -0.01297917, 0.09028465]), 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: [2.03000804 2.030297 2.02469011] Fitting Results: (array([ 2.00919355, 4.95936039, -58.03572687]), 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: [1.2070037 1.2070037 1.2070037] Fitting Results: (array([ 1.20700370e+00, -1.21896573e-09, 4.84418842e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.18832102 1.18836071 1.18838718] Fitting Results: (array([ 1.18843245, -0.01089238, 0.24073281]), 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: [2.03000804 2.030297 2.02469011] Fitting Results: (array([ 2.01125704, 3.61795587, -154.74506359]), 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([1.2070036952121925, 1.2070036952164545]) list([1.2070036952140675]) list([1.2070036952198977]) list([1.2070036952188956]) list([1.2070036952182484])] Formation Energy Fits By Size: [list([1.1884023535173212, 1.1884235290888079]) list([1.1884116667669098]) list([1.1884406378286845]) list([1.1884356552321553]) list([1.1884324451189066])] Relaxation Volume Fits By Size: [list([2.0306001734446535, 2.0169883391477366]) list([2.024613538786586]) list([2.005990698192611]) list([2.0091935528765767]) list([2.011257040496402])] [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" 1.2070036952164545 "source-unit" "eV" "source-std-uncert-value" 6.308718639048524e-06 } "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" 3.5928099304399996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5928099304399996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5928099304399996 "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" 3.5116860827200203 "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" 3.5928099304399996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5928099304399996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5928099304399996 "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" 1.1884235290888079 "source-unit" "eV" "source-std-uncert-value" 1.823482687144485e-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" 3.5928099304399996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5928099304399996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5928099304399996 "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" 3.5116860827200203 "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" 3.5928099304399996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5928099304399996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5928099304399996 "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" 2.0169883391477366 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011376094769959232 } "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" 3.5928099304399996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5928099304399996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5928099304399996 "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" ] } } ]