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: Ni fcc EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 [3.52000004053] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000016 0. 0. ] [ 0. 14.08000016 0. ] [ 0. 0. 14.08000016]] Unrelaxed Cell Vector: [14.08000016212, 0.0, 14.08000016212, 0.0, 0.0, 14.08000016212] Unrelaxed Cell Energy: -1139.19999635 Energy of Unrelaxed Cell With Vacancy: -1139.19999635 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:19:15 -1133.128945 0.2843 FIRE: 1 10:19:15 -1133.138812 0.2505 FIRE: 2 10:19:15 -1133.153726 0.1874 FIRE: 3 10:19:15 -1133.166719 0.1034 FIRE: 4 10:19:15 -1133.172629 0.0545 FIRE: 5 10:19:15 -1133.171632 0.0676 FIRE: 6 10:19:15 -1133.172042 0.0647 FIRE: 7 10:19:15 -1133.172798 0.0588 FIRE: 8 10:19:15 -1133.173786 0.0504 FIRE: 9 10:19:15 -1133.174857 0.0398 FIRE: 10 10:19:15 -1133.175855 0.0280 FIRE: 11 10:19:15 -1133.176642 0.0195 FIRE: 12 10:19:15 -1133.177130 0.0108 FIRE: 13 10:19:15 -1133.177313 0.0151 FIRE: 14 10:19:15 -1133.177320 0.0149 FIRE: 15 10:19:15 -1133.177335 0.0147 FIRE: 16 10:19:15 -1133.177357 0.0143 FIRE: 17 10:19:15 -1133.177385 0.0138 FIRE: 18 10:19:16 -1133.177419 0.0132 FIRE: 19 10:19:16 -1133.177456 0.0124 FIRE: 20 10:19:16 -1133.177498 0.0116 FIRE: 21 10:19:16 -1133.177546 0.0106 FIRE: 22 10:19:16 -1133.177601 0.0094 FIRE: 23 10:19:16 -1133.177661 0.0081 FIRE: 24 10:19:16 -1133.177726 0.0065 FIRE: 25 10:19:16 -1133.177794 0.0063 FIRE: 26 10:19:16 -1133.177864 0.0067 FIRE: 27 10:19:16 -1133.177934 0.0069 FIRE: 28 10:19:16 -1133.178007 0.0066 FIRE: 29 10:19:16 -1133.178081 0.0060 FIRE: 30 10:19:16 -1133.178152 0.0047 FIRE: 31 10:19:16 -1133.178209 0.0026 FIRE: 32 10:19:16 -1133.178236 0.0020 FIRE: 33 10:19:16 -1133.178222 0.0034 FIRE: 34 10:19:16 -1133.178223 0.0033 FIRE: 35 10:19:16 -1133.178225 0.0032 FIRE: 36 10:19:16 -1133.178228 0.0029 FIRE: 37 10:19:16 -1133.178231 0.0026 FIRE: 38 10:19:16 -1133.178234 0.0022 FIRE: 39 10:19:16 -1133.178237 0.0018 FIRE: 40 10:19:16 -1133.178239 0.0013 FIRE: 41 10:19:16 -1133.178241 0.0012 FIRE: 42 10:19:16 -1133.178242 0.0014 FIRE: 43 10:19:16 -1133.178244 0.0015 FIRE: 44 10:19:16 -1133.178245 0.0015 FIRE: 45 10:19:16 -1133.178246 0.0012 FIRE: 46 10:19:16 -1133.178247 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570987 Iterations: 453 Function evaluations: 795 Current VFE: 1.57098700768 Energy of Supercell: -1139.19999635 Unrelaxed Cell Volume: 2791.30940842 Current Relaxed Cell Volume: 2789.36215407 Current Relaxation Volume: 1.94725434679 Current Cell: [[ 1.40767255e+01 0.00000000e+00 0.00000000e+00] [-2.14765395e-08 1.40767252e+01 0.00000000e+00] [-2.91786083e-08 -2.50174318e-07 1.40767251e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:19:23 -1133.179009 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570987 Iterations: 109 Function evaluations: 274 Step Time Energy fmax FIRE: 0 10:19:26 -1133.179009 0.0008 FIRE: 1 10:19:26 -1133.179010 0.0008 FIRE: 2 10:19:26 -1133.179010 0.0007 FIRE: 3 10:19:26 -1133.179011 0.0006 FIRE: 4 10:19:26 -1133.179011 0.0004 FIRE: 5 10:19:26 -1133.179011 0.0002 FIRE: 6 10:19:26 -1133.179011 0.0003 FIRE: 7 10:19:26 -1133.179012 0.0003 FIRE: 8 10:19:26 -1133.179012 0.0002 FIRE: 9 10:19:26 -1133.179012 0.0002 FIRE: 10 10:19:26 -1133.179012 0.0002 FIRE: 11 10:19:26 -1133.179012 0.0002 FIRE: 12 10:19:26 -1133.179012 0.0001 FIRE: 13 10:19:26 -1133.179012 0.0001 FIRE: 14 10:19:26 -1133.179012 0.0001 FIRE: 15 10:19:26 -1133.179012 0.0001 FIRE: 16 10:19:26 -1133.179012 0.0001 FIRE: 17 10:19:26 -1133.179012 0.0001 FIRE: 18 10:19:26 -1133.179012 0.0001 FIRE: 19 10:19:26 -1133.179012 0.0001 Optimization terminated successfully. Current function value: 1.570985 Iterations: 169 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.57098471768 Vacancy Formation Energy (unrelaxed): 1.6210512369 Unrelaxed Cell Volume: 2791.30940842 Relaxed Cell Volume: 2789.36215407 Relaxation Volume: 1.94725434679 Relaxed Cell Vector: [14.076720046041723, -2.2021025336971852e-08, 14.076719973323069, -2.9927668507124166e-08, -2.516861786791093e-07, 14.076720508171757] Unrelaxed Cell Vector: [14.08000016212, 0.0, 14.08000016212, 0.0, 0.0, 14.08000016212] Relaxed Cell: [[ 1.40767200e+01 0.00000000e+00 0.00000000e+00] [-2.20210253e-08 1.40767200e+01 0.00000000e+00] [-2.99276685e-08 -2.51686179e-07 1.40767205e+01]] Unrelaxed Cell: [[14.08000016 0. 0. ] [ 0. 14.08000016 0. ] [ 0. 0. 14.08000016]] Supercell Size: 5 Unrelaxed Cell: [[17.6000002 0. 0. ] [ 0. 17.6000002 0. ] [ 0. 0. 17.6000002]] Unrelaxed Cell Vector: [17.600000202649998, 0.0, 17.600000202649998, 0.0, 0.0, 17.600000202649998] Unrelaxed Cell Energy: -2224.99999287 Energy of Unrelaxed Cell With Vacancy: -2224.99999287 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:19:31 -2218.928942 0.2843 FIRE: 1 10:19:31 -2218.938809 0.2505 FIRE: 2 10:19:31 -2218.953723 0.1874 FIRE: 3 10:19:31 -2218.966716 0.1034 FIRE: 4 10:19:31 -2218.972627 0.0545 FIRE: 5 10:19:31 -2218.971632 0.0676 FIRE: 6 10:19:31 -2218.972041 0.0647 FIRE: 7 10:19:31 -2218.972798 0.0588 FIRE: 8 10:19:31 -2218.973787 0.0504 FIRE: 9 10:19:31 -2218.974858 0.0398 FIRE: 10 10:19:31 -2218.975857 0.0280 FIRE: 11 10:19:31 -2218.976646 0.0196 FIRE: 12 10:19:31 -2218.977136 0.0109 FIRE: 13 10:19:31 -2218.977319 0.0151 FIRE: 14 10:19:31 -2218.977327 0.0149 FIRE: 15 10:19:31 -2218.977342 0.0147 FIRE: 16 10:19:31 -2218.977364 0.0143 FIRE: 17 10:19:31 -2218.977392 0.0138 FIRE: 18 10:19:31 -2218.977425 0.0132 FIRE: 19 10:19:31 -2218.977463 0.0124 FIRE: 20 10:19:31 -2218.977505 0.0116 FIRE: 21 10:19:31 -2218.977554 0.0106 FIRE: 22 10:19:31 -2218.977609 0.0095 FIRE: 23 10:19:31 -2218.977671 0.0081 FIRE: 24 10:19:31 -2218.977738 0.0065 FIRE: 25 10:19:31 -2218.977810 0.0063 FIRE: 26 10:19:31 -2218.977884 0.0068 FIRE: 27 10:19:31 -2218.977962 0.0069 FIRE: 28 10:19:31 -2218.978045 0.0067 FIRE: 29 10:19:31 -2218.978133 0.0061 FIRE: 30 10:19:31 -2218.978222 0.0048 FIRE: 31 10:19:31 -2218.978305 0.0028 FIRE: 32 10:19:31 -2218.978364 0.0018 FIRE: 33 10:19:31 -2218.978390 0.0026 FIRE: 34 10:19:31 -2218.978392 0.0042 FIRE: 35 10:19:31 -2218.978394 0.0041 FIRE: 36 10:19:31 -2218.978398 0.0038 FIRE: 37 10:19:31 -2218.978404 0.0034 FIRE: 38 10:19:31 -2218.978411 0.0029 FIRE: 39 10:19:31 -2218.978418 0.0024 FIRE: 40 10:19:31 -2218.978423 0.0018 FIRE: 41 10:19:32 -2218.978428 0.0014 FIRE: 42 10:19:32 -2218.978432 0.0017 FIRE: 43 10:19:32 -2218.978436 0.0019 FIRE: 44 10:19:32 -2218.978439 0.0019 FIRE: 45 10:19:32 -2218.978442 0.0015 FIRE: 46 10:19:32 -2218.978444 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571159 Iterations: 323 Function evaluations: 587 Current VFE: 1.57115862729 Energy of Supercell: -2224.99999287 Unrelaxed Cell Volume: 5451.77618832 Current Relaxed Cell Volume: 5449.83107236 Current Relaxation Volume: 1.94511595919 Current Cell: [[1.75979063e+01 0.00000000e+00 0.00000000e+00] [2.15501087e-05 1.75979076e+01 0.00000000e+00] [1.44280616e-05 6.85486574e-06 1.75979065e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:19:46 -2218.978834 0.0010 FIRE: 1 10:19:46 -2218.978835 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571158 Iterations: 205 Function evaluations: 410 Current VFE: 1.57115815562 Energy of Supercell: -2224.99999287 Unrelaxed Cell Volume: 5451.77618832 Current Relaxed Cell Volume: 5449.83104679 Current Relaxation Volume: 1.9451415266 Current Cell: [[1.75979077e+01 0.00000000e+00 0.00000000e+00] [3.22433667e-06 1.75979062e+01 0.00000000e+00] [2.74505489e-06 1.28051764e-05 1.75979065e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:19:55 -2218.978835 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571158 Iterations: 156 Function evaluations: 349 Step Time Energy fmax FIRE: 0 10:20:03 -2218.978835 0.0009 FIRE: 1 10:20:03 -2218.978835 0.0008 FIRE: 2 10:20:03 -2218.978836 0.0005 FIRE: 3 10:20:03 -2218.978836 0.0003 FIRE: 4 10:20:03 -2218.978836 0.0004 FIRE: 5 10:20:03 -2218.978836 0.0004 FIRE: 6 10:20:03 -2218.978836 0.0004 FIRE: 7 10:20:03 -2218.978836 0.0004 FIRE: 8 10:20:03 -2218.978836 0.0003 FIRE: 9 10:20:03 -2218.978836 0.0003 FIRE: 10 10:20:03 -2218.978837 0.0002 FIRE: 11 10:20:03 -2218.978837 0.0001 FIRE: 12 10:20:03 -2218.978837 0.0001 FIRE: 13 10:20:03 -2218.978837 0.0001 FIRE: 14 10:20:03 -2218.978837 0.0002 FIRE: 15 10:20:03 -2218.978837 0.0002 FIRE: 16 10:20:03 -2218.978837 0.0002 FIRE: 17 10:20:03 -2218.978837 0.0002 FIRE: 18 10:20:03 -2218.978837 0.0001 FIRE: 19 10:20:03 -2218.978837 0.0000 Optimization terminated successfully. Current function value: 1.571156 Iterations: 182 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.57115606028 Vacancy Formation Energy (unrelaxed): 1.62105123687 Unrelaxed Cell Volume: 5451.77618832 Relaxed Cell Volume: 5449.83104679 Relaxation Volume: 1.9451415266 Relaxed Cell Vector: [17.59790511125864, 3.3320174889392472e-06, 17.597904086986176, 2.870509678993305e-06, 1.2192250616947642e-05, 17.597906632336507] Unrelaxed Cell Vector: [17.600000202649998, 0.0, 17.600000202649998, 0.0, 0.0, 17.600000202649998] Relaxed Cell: [[1.75979051e+01 0.00000000e+00 0.00000000e+00] [3.33201749e-06 1.75979041e+01 0.00000000e+00] [2.87050968e-06 1.21922506e-05 1.75979066e+01]] Unrelaxed Cell: [[17.6000002 0. 0. ] [ 0. 17.6000002 0. ] [ 0. 0. 17.6000002]] Supercell Size: 6 Unrelaxed Cell: [[21.12000024 0. 0. ] [ 0. 21.12000024 0. ] [ 0. 0. 21.12000024]] Unrelaxed Cell Vector: [21.120000243179998, 0.0, 21.120000243179998, 0.0, 0.0, 21.120000243179998] Unrelaxed Cell Energy: -3844.79998768 Energy of Unrelaxed Cell With Vacancy: -3844.79998768 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:20:12 -3838.728936 0.2843 FIRE: 1 10:20:12 -3838.738804 0.2505 FIRE: 2 10:20:12 -3838.753717 0.1874 FIRE: 3 10:20:12 -3838.766711 0.1034 FIRE: 4 10:20:12 -3838.772622 0.0545 FIRE: 5 10:20:12 -3838.771627 0.0676 FIRE: 6 10:20:12 -3838.772036 0.0647 FIRE: 7 10:20:12 -3838.772793 0.0588 FIRE: 8 10:20:12 -3838.773781 0.0504 FIRE: 9 10:20:12 -3838.774853 0.0398 FIRE: 10 10:20:12 -3838.775852 0.0280 FIRE: 11 10:20:12 -3838.776641 0.0196 FIRE: 12 10:20:12 -3838.777130 0.0109 FIRE: 13 10:20:12 -3838.777314 0.0151 FIRE: 14 10:20:12 -3838.777322 0.0149 FIRE: 15 10:20:12 -3838.777337 0.0147 FIRE: 16 10:20:12 -3838.777359 0.0143 FIRE: 17 10:20:12 -3838.777387 0.0138 FIRE: 18 10:20:12 -3838.777420 0.0132 FIRE: 19 10:20:12 -3838.777458 0.0124 FIRE: 20 10:20:12 -3838.777500 0.0116 FIRE: 21 10:20:12 -3838.777549 0.0106 FIRE: 22 10:20:12 -3838.777604 0.0095 FIRE: 23 10:20:12 -3838.777667 0.0081 FIRE: 24 10:20:12 -3838.777734 0.0065 FIRE: 25 10:20:12 -3838.777805 0.0063 FIRE: 26 10:20:12 -3838.777880 0.0068 FIRE: 27 10:20:12 -3838.777958 0.0069 FIRE: 28 10:20:12 -3838.778042 0.0067 FIRE: 29 10:20:12 -3838.778131 0.0061 FIRE: 30 10:20:12 -3838.778223 0.0049 FIRE: 31 10:20:12 -3838.778309 0.0028 FIRE: 32 10:20:12 -3838.778375 0.0019 FIRE: 33 10:20:12 -3838.778413 0.0026 FIRE: 34 10:20:12 -3838.778429 0.0042 FIRE: 35 10:20:12 -3838.778432 0.0041 FIRE: 36 10:20:12 -3838.778437 0.0038 FIRE: 37 10:20:12 -3838.778444 0.0034 FIRE: 38 10:20:12 -3838.778452 0.0029 FIRE: 39 10:20:12 -3838.778461 0.0023 FIRE: 40 10:20:12 -3838.778469 0.0017 FIRE: 41 10:20:12 -3838.778476 0.0014 FIRE: 42 10:20:12 -3838.778483 0.0017 FIRE: 43 10:20:12 -3838.778490 0.0019 FIRE: 44 10:20:13 -3838.778497 0.0019 FIRE: 45 10:20:13 -3838.778504 0.0015 FIRE: 46 10:20:13 -3838.778511 0.0011 FIRE: 47 10:20:13 -3838.778515 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571247 Iterations: 305 Function evaluations: 576 Current VFE: 1.57124716251 Energy of Supercell: -3844.79998768 Unrelaxed Cell Volume: 9420.66925341 Current Relaxed Cell Volume: 9418.72801916 Current Relaxation Volume: 1.94123424965 Current Cell: [[ 2.11185505e+01 0.00000000e+00 0.00000000e+00] [ 3.71487429e-05 2.11185475e+01 0.00000000e+00] [ 8.61741225e-06 -1.73852543e-05 2.11185504e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:20:31 -3838.778741 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571247 Iterations: 193 Function evaluations: 393 Step Time Energy fmax FIRE: 0 10:20:44 -3838.778741 0.0008 FIRE: 1 10:20:44 -3838.778741 0.0007 FIRE: 2 10:20:44 -3838.778742 0.0007 FIRE: 3 10:20:44 -3838.778743 0.0006 FIRE: 4 10:20:44 -3838.778745 0.0004 FIRE: 5 10:20:44 -3838.778746 0.0003 FIRE: 6 10:20:44 -3838.778747 0.0003 FIRE: 7 10:20:44 -3838.778749 0.0003 FIRE: 8 10:20:44 -3838.778750 0.0002 FIRE: 9 10:20:44 -3838.778751 0.0003 FIRE: 10 10:20:44 -3838.778752 0.0003 FIRE: 11 10:20:44 -3838.778752 0.0002 FIRE: 12 10:20:44 -3838.778752 0.0001 FIRE: 13 10:20:44 -3838.778752 0.0001 FIRE: 14 10:20:44 -3838.778752 0.0001 FIRE: 15 10:20:44 -3838.778752 0.0001 FIRE: 16 10:20:44 -3838.778752 0.0001 FIRE: 17 10:20:44 -3838.778752 0.0001 FIRE: 18 10:20:44 -3838.778752 0.0001 FIRE: 19 10:20:44 -3838.778752 0.0000 Optimization terminated successfully. Current function value: 1.571235 Iterations: 245 Function evaluations: 538 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.57123525492 Vacancy Formation Energy (unrelaxed): 1.62105123689 Unrelaxed Cell Volume: 9420.66925341 Relaxed Cell Volume: 9418.72801916 Relaxation Volume: 1.94123424965 Relaxed Cell Vector: [21.118546456555407, 2.1345314942282434e-06, 21.118544436506795, 1.4781988356866255e-05, -1.981222865343937e-06, 21.118547686666183] Unrelaxed Cell Vector: [21.120000243179998, 0.0, 21.120000243179998, 0.0, 0.0, 21.120000243179998] Relaxed Cell: [[ 2.11185465e+01 0.00000000e+00 0.00000000e+00] [ 2.13453149e-06 2.11185444e+01 0.00000000e+00] [ 1.47819884e-05 -1.98122287e-06 2.11185477e+01]] Unrelaxed Cell: [[21.12000024 0. 0. ] [ 0. 21.12000024 0. ] [ 0. 0. 21.12000024]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6210512368975287, 1.6210512368738819, 1.6210512368852505] Formation Energy By Size: [1.570984717679039, 1.5711560602844656, 1.571235254918065] Relaxation Volume By Size: [1.94725434678503, 1.9451415265957621, 1.9412342496507335] [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: [1.62105124 1.62105124] Fitting Results: (array([1.62105124e+00, 3.10122603e-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: [1.57098472 1.57115606] Fitting Results: (array([ 1.57133583, -0.02247116]), 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: [1.94725435 1.94514153] Fitting Results: (array([1.9429248 , 0.27709117]), 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: [1.62105124 1.62105124] Fitting Results: (array([ 1.62105124e+00, -3.37313833e-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: [1.57115606 1.57123525] Fitting Results: (array([ 1.57134404, -0.02349731]), 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: [1.94514153 1.94123425] Fitting Results: (array([1.93586711, 1.15930195]), 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: [1.62105124 1.62105124 1.62105124] Fitting Results: (array([1.62105124e+00, 1.45487594e-09]), array([1.45403985e-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: [1.57098472 1.57115606 1.57123525] Fitting Results: (array([ 1.57133944, -0.02273211]), array([3.65251257e-12]), 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: [1.94725435 1.94514153 1.94123425] Fitting Results: (array([1.93982075, 0.50143555]), array([2.69970837e-06]), 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: [1.62105124 1.62105124 1.62105124] Fitting Results: (array([ 1.62105124e+00, -3.14531501e-08, 1.14245106e-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: [1.57098472 1.57115606 1.57123525] Fitting Results: (array([ 1.57135067, -0.02794777, 0.01810695]), 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: [1.94725435 1.94514153 1.94123425] Fitting Results: (array([ 1.93016487, 4.98550268, -15.56710579]), 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: [1.62105124 1.62105124 1.62105124] Fitting Results: (array([ 1.62105124e+00, -1.59141582e-08, 2.20836496e-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: [1.57098472 1.57115606 1.57123525] Fitting Results: (array([ 1.57134874, -0.02548496, 0.03500085]), 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: [1.94725435 1.94514153 1.94123425] Fitting Results: (array([ 1.93182554, 2.86815044, -30.09131182]), 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: [1.62105124 1.62105124 1.62105124] Fitting Results: (array([ 1.62105124e+00, -1.08098701e-08, 5.88833112e-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: [1.57098472 1.57115606 1.57123525] Fitting Results: (array([ 1.5713475 , -0.02467597, 0.09332541]), 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: [1.94725435 1.94514153 1.94123425] Fitting Results: (array([ 1.93289545, 2.17263711, -80.23474868]), 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([1.6210512368490713, 1.6210512369008672]) list([1.6210512368718515]) list([1.621051236942716]) list([1.6210512369305288]) list([1.6210512369226755])] Formation Energy Fits By Size: [list([1.5713358295754043, 1.5713440387554276]) list([1.5713394400632021]) list([1.5713506713379617]) list([1.5713487397238888]) list([1.571347495252278])] Relaxation Volume Fits By Size: [list([1.942924797216857, 1.9358671109899803]) list([1.9398207490738997]) list([1.9301648744358144]) list([1.931825542858353]) list([1.9328954536312941])] [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" 1.6210512369008672 "source-unit" "eV" "source-std-uncert-value" 1.1907594398581619e-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" 3.52000004053 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000004053 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000004053 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449999985737691 "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" 3.52000004053 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52000004053 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52000004053 "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" [ "Ni" ] } } { "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" 1.5713440387554276 "source-unit" "eV" "source-std-uncert-value" 1.3630185451078908e-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" 3.52000004053 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000004053 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000004053 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449999985737691 "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" 3.52000004053 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52000004053 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52000004053 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.9358671109899803 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007195113362816097 } "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" 3.52000004053 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000004053 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000004053 "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" [ "Ni" ] } } ]