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_PunMishin_2009_NiAl__MO_751354403791_005 [3.52000005543232] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000022 0. 0. ] [ 0. 14.08000022 0. ] [ 0. 0. 14.08000022]] Unrelaxed Cell Vector: [14.08000022172928, 0.0, 14.08000022172928, 0.0, 0.0, 14.08000022172928] Unrelaxed Cell Energy: -1139.1999963488129 Energy of Unrelaxed Cell With Vacancy: -1139.1999963488129 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:52 -1133.128945* 0.2843 FIRE: 1 14:02:52 -1133.138812* 0.2505 FIRE: 2 14:02:52 -1133.153726* 0.1874 FIRE: 3 14:02:52 -1133.166719* 0.1034 FIRE: 4 14:02:52 -1133.172629* 0.0545 FIRE: 5 14:02:52 -1133.171632* 0.0676 FIRE: 6 14:02:52 -1133.172042* 0.0647 FIRE: 7 14:02:52 -1133.172798* 0.0588 FIRE: 8 14:02:52 -1133.173786* 0.0504 FIRE: 9 14:02:52 -1133.174857* 0.0398 FIRE: 10 14:02:52 -1133.175855* 0.0280 FIRE: 11 14:02:52 -1133.176642* 0.0195 FIRE: 12 14:02:52 -1133.177130* 0.0108 FIRE: 13 14:02:52 -1133.177313* 0.0151 FIRE: 14 14:02:52 -1133.177320* 0.0149 FIRE: 15 14:02:52 -1133.177335* 0.0147 FIRE: 16 14:02:52 -1133.177357* 0.0143 FIRE: 17 14:02:52 -1133.177385* 0.0138 FIRE: 18 14:02:52 -1133.177419* 0.0132 FIRE: 19 14:02:52 -1133.177456* 0.0124 FIRE: 20 14:02:52 -1133.177498* 0.0116 FIRE: 21 14:02:52 -1133.177546* 0.0106 FIRE: 22 14:02:52 -1133.177601* 0.0094 FIRE: 23 14:02:52 -1133.177661* 0.0081 FIRE: 24 14:02:52 -1133.177726* 0.0065 FIRE: 25 14:02:52 -1133.177794* 0.0063 FIRE: 26 14:02:52 -1133.177864* 0.0067 FIRE: 27 14:02:52 -1133.177934* 0.0069 FIRE: 28 14:02:52 -1133.178007* 0.0066 FIRE: 29 14:02:52 -1133.178081* 0.0060 FIRE: 30 14:02:52 -1133.178152* 0.0047 FIRE: 31 14:02:52 -1133.178209* 0.0026 FIRE: 32 14:02:52 -1133.178236* 0.0020 FIRE: 33 14:02:52 -1133.178222* 0.0034 FIRE: 34 14:02:52 -1133.178223* 0.0033 FIRE: 35 14:02:52 -1133.178225* 0.0032 FIRE: 36 14:02:52 -1133.178228* 0.0029 FIRE: 37 14:02:52 -1133.178231* 0.0026 FIRE: 38 14:02:52 -1133.178234* 0.0022 FIRE: 39 14:02:52 -1133.178237* 0.0018 FIRE: 40 14:02:52 -1133.178239* 0.0013 FIRE: 41 14:02:52 -1133.178241* 0.0012 FIRE: 42 14:02:52 -1133.178242* 0.0014 FIRE: 43 14:02:52 -1133.178244* 0.0015 FIRE: 44 14:02:52 -1133.178245* 0.0015 FIRE: 45 14:02:52 -1133.178246* 0.0012 FIRE: 46 14:02:52 -1133.178247* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570987 Iterations: 399 Function evaluations: 706 Current VFE: 1.5709870218049673 Energy of Supercell: -1139.1999963488129 Unrelaxed Cell Volume: 2791.3094438710978 Current Relaxed Cell Volume: 2789.363058005665 Current Relaxation Volume: 1.9463858654326032 Current Cell: [[ 1.40767257e+01 0.00000000e+00 0.00000000e+00] [ 4.82445341e-05 1.40767284e+01 0.00000000e+00] [-8.32575765e-07 -1.50707070e-05 1.40767263e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:56 -1133.179009* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570987 Iterations: 216 Function evaluations: 423 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:58 -1133.179009* 0.0008 FIRE: 1 14:02:58 -1133.179010* 0.0008 FIRE: 2 14:02:59 -1133.179010* 0.0007 FIRE: 3 14:02:59 -1133.179011* 0.0006 FIRE: 4 14:02:59 -1133.179011* 0.0004 FIRE: 5 14:02:59 -1133.179011* 0.0002 FIRE: 6 14:02:59 -1133.179011* 0.0003 FIRE: 7 14:02:59 -1133.179012* 0.0003 FIRE: 8 14:02:59 -1133.179012* 0.0002 FIRE: 9 14:02:59 -1133.179012* 0.0002 FIRE: 10 14:02:59 -1133.179012* 0.0002 FIRE: 11 14:02:59 -1133.179012* 0.0002 FIRE: 12 14:02:59 -1133.179012* 0.0001 FIRE: 13 14:02:59 -1133.179012* 0.0001 FIRE: 14 14:02:59 -1133.179012* 0.0001 FIRE: 15 14:02:59 -1133.179012* 0.0001 FIRE: 16 14:02:59 -1133.179012* 0.0001 FIRE: 17 14:02:59 -1133.179012* 0.0001 FIRE: 18 14:02:59 -1133.179012* 0.0001 FIRE: 19 14:02:59 -1133.179012* 0.0001 FIRE: 20 14:02:59 -1133.179012* 0.0000 Optimization terminated successfully. Current function value: 1.570985 Iterations: 349 Function evaluations: 685 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.570984717379588 Vacancy Formation Energy (unrelaxed): 1.6210512544059839 Unrelaxed Cell Volume: 2791.3094438710978 Relaxed Cell Volume: 2789.363058005665 Relaxation Volume: 1.9463858654326032 Relaxed Cell Vector: [14.076719483394317, 8.037449839996501e-07, 14.07672002360058, -1.9545200843104754e-06, -2.607858551191312e-07, 14.076720541300688] Unrelaxed Cell Vector: [14.08000022172928, 0.0, 14.08000022172928, 0.0, 0.0, 14.08000022172928] Relaxed Cell: [[ 1.40767195e+01 0.00000000e+00 0.00000000e+00] [ 8.03744984e-07 1.40767200e+01 0.00000000e+00] [-1.95452008e-06 -2.60785855e-07 1.40767205e+01]] Unrelaxed Cell: [[14.08000022 0. 0. ] [ 0. 14.08000022 0. ] [ 0. 0. 14.08000022]] Supercell Size: 5 Unrelaxed Cell: [[17.60000028 0. 0. ] [ 0. 17.60000028 0. ] [ 0. 0. 17.60000028]] Unrelaxed Cell Vector: [17.6000002771616, 0.0, 17.6000002771616, 0.0, 0.0, 17.6000002771616] Unrelaxed Cell Energy: -2224.9999928689085 Energy of Unrelaxed Cell With Vacancy: -2224.9999928689085 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:02 -2218.928942* 0.2843 FIRE: 1 14:03:02 -2218.938809* 0.2505 FIRE: 2 14:03:02 -2218.953723* 0.1874 FIRE: 3 14:03:02 -2218.966716* 0.1034 FIRE: 4 14:03:02 -2218.972627* 0.0545 FIRE: 5 14:03:02 -2218.971632* 0.0676 FIRE: 6 14:03:02 -2218.972041* 0.0647 FIRE: 7 14:03:02 -2218.972798* 0.0588 FIRE: 8 14:03:02 -2218.973787* 0.0504 FIRE: 9 14:03:02 -2218.974858* 0.0398 FIRE: 10 14:03:02 -2218.975857* 0.0280 FIRE: 11 14:03:03 -2218.976646* 0.0196 FIRE: 12 14:03:03 -2218.977136* 0.0109 FIRE: 13 14:03:03 -2218.977319* 0.0151 FIRE: 14 14:03:03 -2218.977327* 0.0149 FIRE: 15 14:03:03 -2218.977342* 0.0147 FIRE: 16 14:03:03 -2218.977364* 0.0143 FIRE: 17 14:03:03 -2218.977392* 0.0138 FIRE: 18 14:03:03 -2218.977425* 0.0132 FIRE: 19 14:03:03 -2218.977463* 0.0124 FIRE: 20 14:03:03 -2218.977505* 0.0116 FIRE: 21 14:03:03 -2218.977554* 0.0106 FIRE: 22 14:03:03 -2218.977609* 0.0095 FIRE: 23 14:03:03 -2218.977671* 0.0081 FIRE: 24 14:03:03 -2218.977738* 0.0065 FIRE: 25 14:03:03 -2218.977810* 0.0063 FIRE: 26 14:03:03 -2218.977884* 0.0068 FIRE: 27 14:03:03 -2218.977962* 0.0069 FIRE: 28 14:03:03 -2218.978045* 0.0067 FIRE: 29 14:03:03 -2218.978133* 0.0061 FIRE: 30 14:03:03 -2218.978222* 0.0048 FIRE: 31 14:03:03 -2218.978304* 0.0028 FIRE: 32 14:03:03 -2218.978364* 0.0018 FIRE: 33 14:03:03 -2218.978390* 0.0026 FIRE: 34 14:03:03 -2218.978392* 0.0042 FIRE: 35 14:03:03 -2218.978394* 0.0041 FIRE: 36 14:03:03 -2218.978398* 0.0038 FIRE: 37 14:03:03 -2218.978404* 0.0034 FIRE: 38 14:03:03 -2218.978411* 0.0029 FIRE: 39 14:03:03 -2218.978418* 0.0024 FIRE: 40 14:03:03 -2218.978423* 0.0018 FIRE: 41 14:03:03 -2218.978428* 0.0014 FIRE: 42 14:03:03 -2218.978432* 0.0017 FIRE: 43 14:03:03 -2218.978436* 0.0019 FIRE: 44 14:03:03 -2218.978439* 0.0019 FIRE: 45 14:03:03 -2218.978442* 0.0015 FIRE: 46 14:03:03 -2218.978444* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571159 Iterations: 288 Function evaluations: 543 Current VFE: 1.5711586325269309 Energy of Supercell: -2224.9999928689085 Unrelaxed Cell Volume: 5451.776257560732 Current Relaxed Cell Volume: 5449.830894454088 Current Relaxation Volume: 1.945363106644436 Current Cell: [[1.75979050e+01 0.00000000e+00 0.00000000e+00] [3.12733629e-05 1.75979065e+01 0.00000000e+00] [2.29729132e-05 1.19201805e-05 1.75979084e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:08 -2218.978834* 0.0010 FIRE: 1 14:03:08 -2218.978835* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571158 Iterations: 261 Function evaluations: 495 Current VFE: 1.5711581530781586 Energy of Supercell: -2224.9999928689085 Unrelaxed Cell Volume: 5451.776257560732 Current Relaxed Cell Volume: 5449.831190814704 Current Relaxation Volume: 1.9450667460278055 Current Cell: [[ 1.75979076e+01 0.00000000e+00 0.00000000e+00] [ 5.63149386e-07 1.75979063e+01 0.00000000e+00] [ 1.67540483e-07 -4.10896415e-08 1.75979070e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:14 -2218.978835* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571158 Iterations: 107 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:16 -2218.978835* 0.0009 FIRE: 1 14:03:16 -2218.978835* 0.0008 FIRE: 2 14:03:16 -2218.978836* 0.0005 FIRE: 3 14:03:16 -2218.978836* 0.0003 FIRE: 4 14:03:16 -2218.978836* 0.0004 FIRE: 5 14:03:16 -2218.978836* 0.0004 FIRE: 6 14:03:16 -2218.978836* 0.0004 FIRE: 7 14:03:16 -2218.978836* 0.0004 FIRE: 8 14:03:16 -2218.978836* 0.0003 FIRE: 9 14:03:16 -2218.978836* 0.0003 FIRE: 10 14:03:16 -2218.978837* 0.0002 FIRE: 11 14:03:16 -2218.978837* 0.0001 FIRE: 12 14:03:16 -2218.978837* 0.0001 FIRE: 13 14:03:16 -2218.978837* 0.0001 FIRE: 14 14:03:16 -2218.978837* 0.0002 FIRE: 15 14:03:16 -2218.978837* 0.0002 FIRE: 16 14:03:16 -2218.978837* 0.0002 FIRE: 17 14:03:16 -2218.978837* 0.0002 FIRE: 18 14:03:16 -2218.978837* 0.0001 FIRE: 19 14:03:16 -2218.978837* 0.0000 FIRE: 20 14:03:17 -2218.978837* 0.0001 Optimization terminated successfully. Current function value: 1.571156 Iterations: 189 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5711560578083663 Vacancy Formation Energy (unrelaxed): 1.6210512544089397 Unrelaxed Cell Volume: 5451.776257560732 Relaxed Cell Volume: 5449.831190814704 Relaxation Volume: 1.9450667460278055 Relaxed Cell Vector: [17.597904504837306, 5.61643442064893e-07, 17.59790512732293, 1.7110574173831122e-07, -4.198719869695335e-08, 17.59790535531124] Unrelaxed Cell Vector: [17.6000002771616, 0.0, 17.6000002771616, 0.0, 0.0, 17.6000002771616] Relaxed Cell: [[ 1.75979045e+01 0.00000000e+00 0.00000000e+00] [ 5.61643442e-07 1.75979051e+01 0.00000000e+00] [ 1.71105742e-07 -4.19871987e-08 1.75979054e+01]] Unrelaxed Cell: [[17.60000028 0. 0. ] [ 0. 17.60000028 0. ] [ 0. 0. 17.60000028]] Supercell Size: 6 Unrelaxed Cell: [[21.12000033 0. 0. ] [ 0. 21.12000033 0. ] [ 0. 0. 21.12000033]] Unrelaxed Cell Vector: [21.12000033259392, 0.0, 21.12000033259392, 0.0, 0.0, 21.12000033259392] Unrelaxed Cell Energy: -3844.7999876777903 Energy of Unrelaxed Cell With Vacancy: -3844.7999876777903 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:21 -3838.728936* 0.2843 FIRE: 1 14:03:21 -3838.738804* 0.2505 FIRE: 2 14:03:21 -3838.753717* 0.1874 FIRE: 3 14:03:21 -3838.766711* 0.1034 FIRE: 4 14:03:21 -3838.772622* 0.0545 FIRE: 5 14:03:21 -3838.771627* 0.0676 FIRE: 6 14:03:21 -3838.772036* 0.0647 FIRE: 7 14:03:21 -3838.772793* 0.0588 FIRE: 8 14:03:21 -3838.773781* 0.0504 FIRE: 9 14:03:21 -3838.774853* 0.0398 FIRE: 10 14:03:21 -3838.775852* 0.0280 FIRE: 11 14:03:21 -3838.776641* 0.0196 FIRE: 12 14:03:21 -3838.777130* 0.0109 FIRE: 13 14:03:21 -3838.777314* 0.0151 FIRE: 14 14:03:21 -3838.777322* 0.0149 FIRE: 15 14:03:21 -3838.777337* 0.0147 FIRE: 16 14:03:21 -3838.777359* 0.0143 FIRE: 17 14:03:21 -3838.777387* 0.0138 FIRE: 18 14:03:21 -3838.777420* 0.0132 FIRE: 19 14:03:21 -3838.777458* 0.0124 FIRE: 20 14:03:21 -3838.777500* 0.0116 FIRE: 21 14:03:21 -3838.777549* 0.0106 FIRE: 22 14:03:21 -3838.777604* 0.0095 FIRE: 23 14:03:21 -3838.777666* 0.0081 FIRE: 24 14:03:21 -3838.777734* 0.0065 FIRE: 25 14:03:21 -3838.777805* 0.0063 FIRE: 26 14:03:21 -3838.777880* 0.0068 FIRE: 27 14:03:21 -3838.777958* 0.0069 FIRE: 28 14:03:21 -3838.778042* 0.0067 FIRE: 29 14:03:21 -3838.778131* 0.0061 FIRE: 30 14:03:21 -3838.778223* 0.0049 FIRE: 31 14:03:21 -3838.778309* 0.0028 FIRE: 32 14:03:21 -3838.778375* 0.0019 FIRE: 33 14:03:21 -3838.778413* 0.0026 FIRE: 34 14:03:21 -3838.778429* 0.0042 FIRE: 35 14:03:21 -3838.778432* 0.0041 FIRE: 36 14:03:21 -3838.778437* 0.0038 FIRE: 37 14:03:21 -3838.778444* 0.0034 FIRE: 38 14:03:21 -3838.778452* 0.0029 FIRE: 39 14:03:21 -3838.778461* 0.0023 FIRE: 40 14:03:21 -3838.778469* 0.0017 FIRE: 41 14:03:21 -3838.778476* 0.0014 FIRE: 42 14:03:21 -3838.778483* 0.0017 FIRE: 43 14:03:22 -3838.778490* 0.0019 FIRE: 44 14:03:22 -3838.778497* 0.0019 FIRE: 45 14:03:22 -3838.778504* 0.0015 FIRE: 46 14:03:22 -3838.778511* 0.0011 FIRE: 47 14:03:22 -3838.778515* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571247 Iterations: 350 Function evaluations: 643 Current VFE: 1.5712471498250125 Energy of Supercell: -3844.7999876777903 Unrelaxed Cell Volume: 9420.669373064953 Current Relaxed Cell Volume: 9418.728206819585 Current Relaxation Volume: 1.94116624536764 Current Cell: [[ 2.11185494e+01 0.00000000e+00 0.00000000e+00] [-4.07227680e-07 2.11185510e+01 0.00000000e+00] [-1.10909981e-06 -1.35182299e-06 2.11185485e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:31 -3838.778741* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571247 Iterations: 107 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:36 -3838.778741* 0.0008 FIRE: 1 14:03:36 -3838.778741* 0.0007 FIRE: 2 14:03:36 -3838.778742* 0.0007 FIRE: 3 14:03:36 -3838.778743* 0.0006 FIRE: 4 14:03:36 -3838.778745* 0.0004 FIRE: 5 14:03:36 -3838.778746* 0.0003 FIRE: 6 14:03:36 -3838.778747* 0.0003 FIRE: 7 14:03:36 -3838.778749* 0.0003 FIRE: 8 14:03:36 -3838.778750* 0.0002 FIRE: 9 14:03:36 -3838.778751* 0.0003 FIRE: 10 14:03:36 -3838.778752* 0.0003 FIRE: 11 14:03:36 -3838.778752* 0.0002 FIRE: 12 14:03:36 -3838.778752* 0.0001 FIRE: 13 14:03:36 -3838.778752* 0.0001 FIRE: 14 14:03:36 -3838.778752* 0.0001 FIRE: 15 14:03:36 -3838.778752* 0.0001 FIRE: 16 14:03:36 -3838.778752* 0.0001 FIRE: 17 14:03:36 -3838.778752* 0.0001 FIRE: 18 14:03:36 -3838.778752* 0.0001 FIRE: 19 14:03:36 -3838.778752* 0.0000 FIRE: 20 14:03:36 -3838.778752* 0.0000 Optimization terminated successfully. Current function value: 1.571235 Iterations: 175 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.571235254957628 Vacancy Formation Energy (unrelaxed): 1.6210512544071207 Unrelaxed Cell Volume: 9420.669373064953 Relaxed Cell Volume: 9418.728206819585 Relaxation Volume: 1.94116624536764 Relaxed Cell Vector: [21.11854586950658, -4.005248726086103e-07, 21.118546856167026, -1.1304566882998103e-06, -1.3841709635821067e-06, 21.118546342569054] Unrelaxed Cell Vector: [21.12000033259392, 0.0, 21.12000033259392, 0.0, 0.0, 21.12000033259392] Relaxed Cell: [[ 2.11185459e+01 0.00000000e+00 0.00000000e+00] [-4.00524873e-07 2.11185469e+01 0.00000000e+00] [-1.13045669e-06 -1.38417096e-06 2.11185463e+01]] Unrelaxed Cell: [[21.12000033 0. 0. ] [ 0. 21.12000033 0. ] [ 0. 0. 21.12000033]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6210512544059839, 1.6210512544089397, 1.6210512544071207] Formation Energy By Size: [1.570984717379588, 1.5711560578083663, 1.571235254957628] Relaxation Volume By Size: [1.9463858654326032, 1.9450667460278055, 1.94116624536764] [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: [1.62105125 1.62105125] Fitting Results: (array([ 1.62105125e+00, -3.87653264e-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: [1.57098472 1.57115606] Fitting Results: (array([ 1.57133582, -0.02247088]), 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: [1.94638587 1.94506675] Fitting Results: (array([1.94368275, 0.17299927]), 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: [1.62105125 1.62105125] Fitting Results: (array([1.62105125e+00, 5.39642503e-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: [1.57115606 1.57123525] Fitting Results: (array([ 1.57134404, -0.02349806]), 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: [1.94506675 1.94116625] Fitting Results: (array([1.93580841, 1.1572914 ]), 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: [1.62105125 1.62105125 1.62105125] Fitting Results: (array([ 1.62105125e+00, -1.51872244e-10]), array([2.9834361e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.57098472 1.57115606 1.57123525] Fitting Results: (array([ 1.57133944, -0.02273209]), array([3.65986201e-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: [1.94638587 1.94506675 1.94116625] Fitting Results: (array([1.94021953, 0.42330273]), array([3.36062588e-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: [1.62105125 1.62105125 1.62105125] Fitting Results: (array([ 1.62105125e+00, 4.56193749e-09, -1.63646914e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.57098472 1.57115606 1.57123525] Fitting Results: (array([ 1.57135068, -0.02795299, 0.01812516]), 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: [1.94638587 1.94506675 1.94116625] Fitting Results: (array([ 1.92944637, 5.42622508, -17.36838885]), 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: [1.62105125 1.62105125 1.62105125] Fitting Results: (array([ 1.62105125e+00, 2.33610205e-09, -3.16330497e-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: [1.57098472 1.57115606 1.57123525] Fitting Results: (array([ 1.57134875, -0.02548771, 0.03503604]), 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: [1.94638587 1.94506675 1.94116625] Fitting Results: (array([ 1.93129919, 3.06387221, -33.57320312]), 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: [1.62105125 1.62105125 1.62105125] Fitting Results: (array([ 1.62105125e+00, 1.60495385e-09, -8.43456015e-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: [1.57098472 1.57115606 1.57123525] Fitting Results: (array([ 1.5713475 , -0.02467791, 0.09341926]), 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: [1.94638587 1.94506675 1.94116625] Fitting Results: (array([ 1.9324929 , 2.28788044, -89.51877975]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.6210512544120397, 1.6210512544046225], [1.6210512544087778], [1.6210512543986282], [1.6210512544003743], [1.6210512544014979]] Formation Energy Fits By Size: [[1.5713358248156082, 1.5713440422505702], [1.5713394389340198], [1.5713506815026574], [1.5713487479462036], [1.5713475022231842]] Relaxation Volume Fits By Size: [[1.9436827518981807, 1.9358084147904904], [1.9402195317024362], [1.9294463675908984], [1.9312991933701698], [1.932492904429356]] [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" 1.6210512544046225 "source-unit" "eV" "source-std-uncert-value" 1.1894867384400333e-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" 3.52000005543232 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000005543232 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000005543232 "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" 4.449999985737703 "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" 3.52000005543232 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52000005543232 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52000005543232 "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" 1.5713440422505702 "source-unit" "eV" "source-std-uncert-value" 1.3622317657800483e-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" 3.52000005543232 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000005543232 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000005543232 "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" 4.449999985737703 "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" 3.52000005543232 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52000005543232 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52000005543232 "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" 1.9358084147904904 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007711388368766129 } "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" 3.52000005543232 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000005543232 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000005543232 "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" ] } } ]