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_Mendelev_King_Cu__MO_748636486270_004 [3.63902983814] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.55611935 0. 0. ] [ 0. 14.55611935 0. ] [ 0. 0. 14.55611935]] Unrelaxed Cell Vector: [14.55611935256, 0.0, 14.55611935256, 0.0, 0.0, 14.55611935256] Unrelaxed Cell Energy: -876.216105719 Energy of Unrelaxed Cell With Vacancy: -876.216105719 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:43:36 -871.666598 0.1102 FIRE: 1 00:43:36 -871.668162 0.1039 FIRE: 2 00:43:36 -871.670980 0.0918 FIRE: 3 00:43:36 -871.674504 0.0747 FIRE: 4 00:43:36 -871.678089 0.0539 FIRE: 5 00:43:36 -871.681144 0.0310 FIRE: 6 00:43:36 -871.683290 0.0212 FIRE: 7 00:43:36 -871.684455 0.0173 FIRE: 8 00:43:36 -871.684869 0.0268 FIRE: 9 00:43:36 -871.684924 0.0262 FIRE: 10 00:43:36 -871.685029 0.0248 FIRE: 11 00:43:36 -871.685177 0.0229 FIRE: 12 00:43:36 -871.685357 0.0203 FIRE: 13 00:43:36 -871.685555 0.0173 FIRE: 14 00:43:36 -871.685757 0.0139 FIRE: 15 00:43:36 -871.685951 0.0101 FIRE: 16 00:43:36 -871.686141 0.0076 FIRE: 17 00:43:36 -871.686310 0.0067 FIRE: 18 00:43:36 -871.686439 0.0054 FIRE: 19 00:43:36 -871.686517 0.0084 FIRE: 20 00:43:36 -871.686550 0.0118 FIRE: 21 00:43:36 -871.686554 0.0116 FIRE: 22 00:43:36 -871.686562 0.0113 FIRE: 23 00:43:36 -871.686573 0.0108 FIRE: 24 00:43:36 -871.686588 0.0102 FIRE: 25 00:43:36 -871.686604 0.0094 FIRE: 26 00:43:36 -871.686621 0.0086 FIRE: 27 00:43:36 -871.686639 0.0076 FIRE: 28 00:43:36 -871.686659 0.0064 FIRE: 29 00:43:36 -871.686678 0.0050 FIRE: 30 00:43:36 -871.686696 0.0034 FIRE: 31 00:43:36 -871.686711 0.0019 FIRE: 32 00:43:36 -871.686723 0.0021 FIRE: 33 00:43:36 -871.686730 0.0023 FIRE: 34 00:43:36 -871.686735 0.0029 FIRE: 35 00:43:36 -871.686739 0.0037 FIRE: 36 00:43:36 -871.686744 0.0038 FIRE: 37 00:43:36 -871.686749 0.0033 FIRE: 38 00:43:36 -871.686750 0.0021 FIRE: 39 00:43:36 -871.686751 0.0021 FIRE: 40 00:43:36 -871.686752 0.0020 FIRE: 41 00:43:36 -871.686753 0.0019 FIRE: 42 00:43:36 -871.686755 0.0018 FIRE: 43 00:43:36 -871.686756 0.0016 FIRE: 44 00:43:36 -871.686758 0.0014 FIRE: 45 00:43:36 -871.686760 0.0011 FIRE: 46 00:43:36 -871.686761 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.104832 Iterations: 258 Function evaluations: 514 Current VFE: 1.10483233578 Energy of Supercell: -876.216105719 Unrelaxed Cell Volume: 3084.15945647 Current Relaxed Cell Volume: 3080.64183075 Current Relaxation Volume: 3.51762572152 Current Cell: [[1.45505842e+01 0.00000000e+00 0.00000000e+00] [3.10445134e-05 1.45505827e+01 0.00000000e+00] [3.46403402e-05 4.47161403e-05 1.45505830e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:43:44 -871.688554 0.0010 FIRE: 1 00:43:44 -871.688555 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.104832 Iterations: 211 Function evaluations: 427 Current VFE: 1.10483198453 Energy of Supercell: -876.216105719 Unrelaxed Cell Volume: 3084.15945647 Current Relaxed Cell Volume: 3080.64150336 Current Relaxation Volume: 3.51795310935 Current Cell: [[ 1.45505828e+01 0.00000000e+00 0.00000000e+00] [-1.28417451e-07 1.45505830e+01 0.00000000e+00] [ 5.80010398e-09 1.98159523e-07 1.45505825e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:43:51 -871.688555 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.104832 Iterations: 92 Function evaluations: 247 Step Time Energy fmax FIRE: 0 00:43:56 -871.688555 0.0009 FIRE: 1 00:43:56 -871.688555 0.0008 FIRE: 2 00:43:56 -871.688555 0.0007 FIRE: 3 00:43:56 -871.688556 0.0005 FIRE: 4 00:43:56 -871.688556 0.0003 FIRE: 5 00:43:56 -871.688557 0.0003 FIRE: 6 00:43:56 -871.688557 0.0003 FIRE: 7 00:43:56 -871.688557 0.0005 FIRE: 8 00:43:56 -871.688557 0.0006 FIRE: 9 00:43:56 -871.688557 0.0005 FIRE: 10 00:43:56 -871.688557 0.0004 FIRE: 11 00:43:56 -871.688557 0.0002 FIRE: 12 00:43:56 -871.688557 0.0002 FIRE: 13 00:43:56 -871.688557 0.0002 FIRE: 14 00:43:56 -871.688557 0.0002 FIRE: 15 00:43:56 -871.688557 0.0002 FIRE: 16 00:43:56 -871.688557 0.0002 FIRE: 17 00:43:56 -871.688558 0.0001 FIRE: 18 00:43:56 -871.688558 0.0001 FIRE: 19 00:43:56 -871.688558 0.0001 Optimization terminated successfully. Current function value: 1.104829 Iterations: 190 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.10482897758 Vacancy Formation Energy (unrelaxed): 1.12678900739 Unrelaxed Cell Volume: 3084.15945647 Relaxed Cell Volume: 3080.64150336 Relaxation Volume: 3.51795310935 Relaxed Cell Vector: [14.55057654155833, -1.254227844732399e-07, 14.550577967754784, 5.881610765390182e-09, 2.0495478139091473e-07, 14.550576699785026] Unrelaxed Cell Vector: [14.55611935256, 0.0, 14.55611935256, 0.0, 0.0, 14.55611935256] Relaxed Cell: [[ 1.45505765e+01 0.00000000e+00 0.00000000e+00] [-1.25422784e-07 1.45505780e+01 0.00000000e+00] [ 5.88161077e-09 2.04954781e-07 1.45505767e+01]] Unrelaxed Cell: [[14.55611935 0. 0. ] [ 0. 14.55611935 0. ] [ 0. 0. 14.55611935]] Supercell Size: 5 Unrelaxed Cell: [[18.19514919 0. 0. ] [ 0. 18.19514919 0. ] [ 0. 0. 18.19514919]] Unrelaxed Cell Vector: [18.1951491907, 0.0, 18.1951491907, 0.0, 0.0, 18.1951491907] Unrelaxed Cell Energy: -1711.35958148 Energy of Unrelaxed Cell With Vacancy: -1711.35958148 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:44:05 -1706.810073 0.1102 FIRE: 1 00:44:05 -1706.811638 0.1039 FIRE: 2 00:44:05 -1706.814456 0.0919 FIRE: 3 00:44:05 -1706.817981 0.0748 FIRE: 4 00:44:05 -1706.821569 0.0539 FIRE: 5 00:44:05 -1706.824630 0.0310 FIRE: 6 00:44:05 -1706.826787 0.0212 FIRE: 7 00:44:05 -1706.827972 0.0174 FIRE: 8 00:44:05 -1706.828416 0.0268 FIRE: 9 00:44:05 -1706.828472 0.0261 FIRE: 10 00:44:05 -1706.828580 0.0248 FIRE: 11 00:44:05 -1706.828731 0.0228 FIRE: 12 00:44:05 -1706.828916 0.0203 FIRE: 13 00:44:05 -1706.829120 0.0173 FIRE: 14 00:44:05 -1706.829330 0.0138 FIRE: 15 00:44:05 -1706.829533 0.0101 FIRE: 16 00:44:05 -1706.829737 0.0078 FIRE: 17 00:44:05 -1706.829925 0.0069 FIRE: 18 00:44:05 -1706.830081 0.0057 FIRE: 19 00:44:05 -1706.830200 0.0084 FIRE: 20 00:44:05 -1706.830289 0.0119 FIRE: 21 00:44:05 -1706.830368 0.0138 FIRE: 22 00:44:05 -1706.830456 0.0137 FIRE: 23 00:44:05 -1706.830558 0.0114 FIRE: 24 00:44:05 -1706.830653 0.0071 FIRE: 25 00:44:05 -1706.830702 0.0030 FIRE: 26 00:44:05 -1706.830707 0.0029 FIRE: 27 00:44:05 -1706.830716 0.0028 FIRE: 28 00:44:05 -1706.830728 0.0025 FIRE: 29 00:44:05 -1706.830742 0.0022 FIRE: 30 00:44:05 -1706.830755 0.0018 FIRE: 31 00:44:06 -1706.830767 0.0014 FIRE: 32 00:44:06 -1706.830776 0.0013 FIRE: 33 00:44:06 -1706.830782 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105164 Iterations: 313 Function evaluations: 596 Current VFE: 1.10516406109 Energy of Supercell: -1711.35958148 Unrelaxed Cell Volume: 6023.74893843 Current Relaxed Cell Volume: 6020.23222182 Current Relaxation Volume: 3.51671660144 Current Cell: [[1.81916082e+01 0.00000000e+00 0.00000000e+00] [2.93573824e-05 1.81916076e+01 0.00000000e+00] [3.54362029e-05 5.00927018e-05 1.81916072e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:44:24 -1706.831698 0.0019 FIRE: 1 00:44:24 -1706.831699 0.0017 FIRE: 2 00:44:24 -1706.831701 0.0014 FIRE: 3 00:44:24 -1706.831703 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105159 Iterations: 286 Function evaluations: 534 Current VFE: 1.10515896465 Energy of Supercell: -1711.35958148 Unrelaxed Cell Volume: 6023.74893843 Current Relaxed Cell Volume: 6020.22974773 Current Relaxation Volume: 3.51919069844 Current Cell: [[1.81916083e+01 0.00000000e+00 0.00000000e+00] [2.63683658e-06 1.81916010e+01 0.00000000e+00] [4.58509542e-06 2.51377700e-07 1.81916062e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:44:40 -1706.831703 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105159 Iterations: 139 Function evaluations: 320 Step Time Energy fmax FIRE: 0 00:44:48 -1706.831703 0.0010 FIRE: 1 00:44:48 -1706.831704 0.0009 FIRE: 2 00:44:48 -1706.831705 0.0007 FIRE: 3 00:44:48 -1706.831706 0.0005 FIRE: 4 00:44:48 -1706.831707 0.0005 FIRE: 5 00:44:48 -1706.831708 0.0004 FIRE: 6 00:44:48 -1706.831709 0.0004 FIRE: 7 00:44:48 -1706.831709 0.0005 FIRE: 8 00:44:48 -1706.831710 0.0006 FIRE: 9 00:44:48 -1706.831711 0.0006 FIRE: 10 00:44:48 -1706.831711 0.0004 FIRE: 11 00:44:48 -1706.831711 0.0002 FIRE: 12 00:44:48 -1706.831711 0.0002 FIRE: 13 00:44:48 -1706.831711 0.0002 FIRE: 14 00:44:48 -1706.831711 0.0002 FIRE: 15 00:44:48 -1706.831711 0.0002 FIRE: 16 00:44:48 -1706.831711 0.0002 FIRE: 17 00:44:48 -1706.831712 0.0002 FIRE: 18 00:44:48 -1706.831712 0.0001 FIRE: 19 00:44:48 -1706.831712 0.0001 Optimization terminated successfully. Current function value: 1.105151 Iterations: 181 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.10515068295 Vacancy Formation Energy (unrelaxed): 1.12678900739 Unrelaxed Cell Volume: 6023.74893843 Relaxed Cell Volume: 6020.22974773 Relaxation Volume: 3.51919069844 Relaxed Cell Vector: [18.191601687634513, 2.586939781313219e-06, 18.19160118776233, 4.702196285500526e-06, 2.5413280696385814e-07, 18.191601460685018] Unrelaxed Cell Vector: [18.1951491907, 0.0, 18.1951491907, 0.0, 0.0, 18.1951491907] Relaxed Cell: [[1.81916017e+01 0.00000000e+00 0.00000000e+00] [2.58693978e-06 1.81916012e+01 0.00000000e+00] [4.70219629e-06 2.54132807e-07 1.81916015e+01]] Unrelaxed Cell: [[18.19514919 0. 0. ] [ 0. 18.19514919 0. ] [ 0. 0. 18.19514919]] Supercell Size: 6 Unrelaxed Cell: [[21.83417903 0. 0. ] [ 0. 21.83417903 0. ] [ 0. 0. 21.83417903]] Unrelaxed Cell Vector: [21.834179028839998, 0.0, 21.834179028839998, 0.0, 0.0, 21.834179028839998] Unrelaxed Cell Energy: -2957.2293568 Energy of Unrelaxed Cell With Vacancy: -2957.2293568 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:45:01 -2952.679849 0.1102 FIRE: 1 00:45:01 -2952.681413 0.1039 FIRE: 2 00:45:01 -2952.684231 0.0919 FIRE: 3 00:45:01 -2952.687757 0.0748 FIRE: 4 00:45:01 -2952.691344 0.0539 FIRE: 5 00:45:01 -2952.694406 0.0310 FIRE: 6 00:45:01 -2952.696564 0.0212 FIRE: 7 00:45:01 -2952.697750 0.0174 FIRE: 8 00:45:01 -2952.698197 0.0268 FIRE: 9 00:45:01 -2952.698253 0.0261 FIRE: 10 00:45:01 -2952.698361 0.0248 FIRE: 11 00:45:01 -2952.698513 0.0228 FIRE: 12 00:45:01 -2952.698698 0.0203 FIRE: 13 00:45:01 -2952.698904 0.0173 FIRE: 14 00:45:01 -2952.699115 0.0138 FIRE: 15 00:45:01 -2952.699320 0.0101 FIRE: 16 00:45:01 -2952.699527 0.0078 FIRE: 17 00:45:01 -2952.699718 0.0069 FIRE: 18 00:45:01 -2952.699879 0.0057 FIRE: 19 00:45:01 -2952.700005 0.0084 FIRE: 20 00:45:01 -2952.700105 0.0119 FIRE: 21 00:45:01 -2952.700200 0.0139 FIRE: 22 00:45:01 -2952.700310 0.0138 FIRE: 23 00:45:01 -2952.700444 0.0116 FIRE: 24 00:45:01 -2952.700583 0.0073 FIRE: 25 00:45:01 -2952.700689 0.0030 FIRE: 26 00:45:01 -2952.700722 0.0040 FIRE: 27 00:45:01 -2952.700728 0.0038 FIRE: 28 00:45:01 -2952.700739 0.0034 FIRE: 29 00:45:01 -2952.700754 0.0027 FIRE: 30 00:45:01 -2952.700770 0.0020 FIRE: 31 00:45:01 -2952.700784 0.0014 FIRE: 32 00:45:01 -2952.700796 0.0011 FIRE: 33 00:45:01 -2952.700804 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105302 Iterations: 278 Function evaluations: 526 Current VFE: 1.10530217377 Energy of Supercell: -2957.2293568 Unrelaxed Cell Volume: 10409.0381656 Current Relaxed Cell Volume: 10405.5174537 Current Relaxation Volume: 3.52071189284 Current Cell: [[2.18317170e+01 0.00000000e+00 0.00000000e+00] [2.53504402e-05 2.18317162e+01 0.00000000e+00] [2.49420406e-05 2.68443098e-05 2.18317179e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:45:22 -2952.701335 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.105302 Iterations: 206 Function evaluations: 422 Step Time Energy fmax FIRE: 0 00:45:39 -2952.701335 0.0010 FIRE: 1 00:45:39 -2952.701337 0.0009 FIRE: 2 00:45:39 -2952.701339 0.0008 FIRE: 3 00:45:39 -2952.701342 0.0008 FIRE: 4 00:45:39 -2952.701345 0.0007 FIRE: 5 00:45:39 -2952.701348 0.0007 FIRE: 6 00:45:39 -2952.701351 0.0006 FIRE: 7 00:45:39 -2952.701353 0.0008 FIRE: 8 00:45:39 -2952.701355 0.0008 FIRE: 9 00:45:39 -2952.701356 0.0007 FIRE: 10 00:45:39 -2952.701356 0.0003 FIRE: 11 00:45:39 -2952.701356 0.0003 FIRE: 12 00:45:39 -2952.701356 0.0003 FIRE: 13 00:45:39 -2952.701356 0.0003 FIRE: 14 00:45:39 -2952.701356 0.0002 FIRE: 15 00:45:39 -2952.701356 0.0002 FIRE: 16 00:45:39 -2952.701356 0.0002 FIRE: 17 00:45:39 -2952.701356 0.0001 FIRE: 18 00:45:39 -2952.701356 0.0001 FIRE: 19 00:45:39 -2952.701356 0.0001 Optimization terminated successfully. Current function value: 1.105281 Iterations: 256 Function evaluations: 546 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.10528119286 Vacancy Formation Energy (unrelaxed): 1.12678900736 Unrelaxed Cell Volume: 10409.0381656 Relaxed Cell Volume: 10405.5174537 Relaxation Volume: 3.52071189284 Relaxed Cell Vector: [21.831714551887334, 5.225505651022575e-06, 21.83171558967478, -4.8348317541274425e-06, 2.3310770529981355e-07, 21.83171656861935] Unrelaxed Cell Vector: [21.834179028839998, 0.0, 21.834179028839998, 0.0, 0.0, 21.834179028839998] Relaxed Cell: [[ 2.18317146e+01 0.00000000e+00 0.00000000e+00] [ 5.22550565e-06 2.18317156e+01 0.00000000e+00] [-4.83483175e-06 2.33107705e-07 2.18317166e+01]] Unrelaxed Cell: [[21.83417903 0. 0. ] [ 0. 21.83417903 0. ] [ 0. 0. 21.83417903]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1267890073894478, 1.1267890073852413, 1.1267890073613671] Formation Energy By Size: [1.1048289775777675, 1.105150682950807, 1.1052811928557276] Relaxation Volume By Size: [3.517953109348582, 3.5191906984418893, 3.5207118928447017] [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: [1.12678901 1.12678901] Fitting Results: (array([1.12678901e+00, 5.51642972e-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: [1.10482898 1.10515068] Fitting Results: (array([ 1.10548821, -0.04219087]), 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: [3.51795311 3.5191907 ] Fitting Results: (array([ 3.52048915, -0.16230677]), 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: [1.12678901 1.12678901] Fitting Results: (array([1.12678901e+00, 7.08355322e-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: [1.10515068 1.10528119] Fitting Results: (array([ 1.10546046, -0.03872272]), 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: [3.5191907 3.52071189] Fitting Results: (array([ 3.52280145, -0.45134339]), 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: [1.12678901 1.12678901 1.12678901] Fitting Results: (array([1.12678901e+00, 2.21268501e-09]), array([1.47998125e-22]), 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: [1.10482898 1.10515068 1.10528119] Fitting Results: (array([ 1.10547601, -0.04130893]), array([4.17222545e-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: [3.51795311 3.5191907 3.52071189] Fitting Results: (array([ 3.52150612, -0.23580818]), array([2.89786332e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.12678901 1.12678901 1.12678901] Fitting Results: (array([ 1.12678901e+00, 3.54129680e-08, -1.15259719e-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: [1.10482898 1.10515068 1.10528119] Fitting Results: (array([ 1.10543805, -0.02368115, -0.06119745]), 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: [3.51795311 3.5191907 3.52071189] Fitting Results: (array([ 3.52466966, -1.70491248, 5.100214 ]), 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: [1.12678901 1.12678901 1.12678901] Fitting Results: (array([ 1.12678901e+00, 1.97359740e-08, -2.22797750e-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: [1.10482898 1.10515068 1.10528119] Fitting Results: (array([ 1.10544458, -0.03200489, -0.11829505]), 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: [3.51795311 3.5191907 3.52071189] Fitting Results: (array([ 3.52412557, -1.01120938, 9.85874522]), 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: [1.12678901 1.12678901 1.12678901] Fitting Results: (array([ 1.12678901e+00, 1.45863545e-08, -5.94062552e-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: [1.10482898 1.10515068 1.10528119] Fitting Results: (array([ 1.10544878, -0.03473909, -0.31541908]), 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: [3.51795311 3.5191907 3.52071189] Fitting Results: (array([ 3.52377504, -0.78333999, 26.28712069]), 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([1.1267890073808275, 1.126789007328573]) list([1.1267890073578455]) list([1.1267890072863536]) list([1.126789007298649]) list([1.12678900730657])] Formation Energy Fits By Size: [list([1.1054882098995693, 1.1054604647031459]) list([1.1054760072565692]) list([1.10543804805438]) list([1.1054445764788658]) list([1.1054487825151775])] Relaxation Volume Fits By Size: [list([3.5204891525725706, 3.5228014455958174]) list([3.5215061245140906]) list([3.52466965585301]) list([3.5241255749908245]) list([3.5237750426582357])] [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" 1.126789007328573 "source-unit" "eV" "source-std-uncert-value" 2.098091272277698e-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" 3.63902983814 "source-unit" "angstrom" } "host-b" { "source-value" 3.63902983814 "source-unit" "angstrom" } "host-c" { "source-value" 3.63902983814 "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" 3.422719162964185 "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" 3.63902983814 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.63902983814 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.63902983814 "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" 1.1054604647031459 "source-unit" "eV" "source-std-uncert-value" 3.070349883275037e-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" 3.63902983814 "source-unit" "angstrom" } "host-b" { "source-value" 3.63902983814 "source-unit" "angstrom" } "host-c" { "source-value" 3.63902983814 "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" 3.422719162964185 "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" 3.63902983814 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.63902983814 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.63902983814 "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" 3.5228014455958174 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002821863435461706 } "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" 3.63902983814 "source-unit" "angstrom" } "host-b" { "source-value" 3.63902983814 "source-unit" "angstrom" } "host-c" { "source-value" 3.63902983814 "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" ] } } ]