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_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 [3.519999980926514] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07999992 0. 0. ] [ 0. 14.07999992 0. ] [ 0. 0. 14.07999992]] Unrelaxed Cell Vector: [14.079999923706056, 0.0, 14.079999923706056, 0.0, 0.0, 14.079999923706056] Unrelaxed Cell Energy: -1139.1999962038842 Energy of Unrelaxed Cell With Vacancy: -1139.1999962038842 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:16 -1133.128945* 0.2843 FIRE: 1 13:58:16 -1133.138812* 0.2505 FIRE: 2 13:58:16 -1133.153726* 0.1874 FIRE: 3 13:58:16 -1133.166719* 0.1034 FIRE: 4 13:58:16 -1133.172628* 0.0545 FIRE: 5 13:58:16 -1133.171632* 0.0676 FIRE: 6 13:58:16 -1133.172042* 0.0647 FIRE: 7 13:58:16 -1133.172798* 0.0588 FIRE: 8 13:58:16 -1133.173786* 0.0504 FIRE: 9 13:58:16 -1133.174857* 0.0398 FIRE: 10 13:58:16 -1133.175855* 0.0280 FIRE: 11 13:58:16 -1133.176642* 0.0195 FIRE: 12 13:58:16 -1133.177130* 0.0108 FIRE: 13 13:58:16 -1133.177313* 0.0151 FIRE: 14 13:58:16 -1133.177320* 0.0149 FIRE: 15 13:58:16 -1133.177335* 0.0147 FIRE: 16 13:58:16 -1133.177357* 0.0143 FIRE: 17 13:58:16 -1133.177385* 0.0138 FIRE: 18 13:58:16 -1133.177419* 0.0132 FIRE: 19 13:58:16 -1133.177456* 0.0124 FIRE: 20 13:58:16 -1133.177498* 0.0116 FIRE: 21 13:58:16 -1133.177546* 0.0106 FIRE: 22 13:58:16 -1133.177601* 0.0094 FIRE: 23 13:58:16 -1133.177661* 0.0081 FIRE: 24 13:58:16 -1133.177726* 0.0065 FIRE: 25 13:58:16 -1133.177794* 0.0063 FIRE: 26 13:58:16 -1133.177863* 0.0067 FIRE: 27 13:58:16 -1133.177934* 0.0069 FIRE: 28 13:58:16 -1133.178007* 0.0066 FIRE: 29 13:58:16 -1133.178080* 0.0060 FIRE: 30 13:58:16 -1133.178152* 0.0047 FIRE: 31 13:58:16 -1133.178209* 0.0026 FIRE: 32 13:58:16 -1133.178236* 0.0020 FIRE: 33 13:58:16 -1133.178222* 0.0034 FIRE: 34 13:58:16 -1133.178223* 0.0033 FIRE: 35 13:58:16 -1133.178225* 0.0032 FIRE: 36 13:58:16 -1133.178227* 0.0029 FIRE: 37 13:58:16 -1133.178231* 0.0026 FIRE: 38 13:58:16 -1133.178234* 0.0022 FIRE: 39 13:58:16 -1133.178237* 0.0018 FIRE: 40 13:58:16 -1133.178239* 0.0013 FIRE: 41 13:58:16 -1133.178241* 0.0012 FIRE: 42 13:58:16 -1133.178242* 0.0014 FIRE: 43 13:58:16 -1133.178244* 0.0015 FIRE: 44 13:58:16 -1133.178245* 0.0015 FIRE: 45 13:58:16 -1133.178246* 0.0012 FIRE: 46 13:58:16 -1133.178247* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570987 Iterations: 435 Function evaluations: 763 Current VFE: 1.5709870150064944 Energy of Supercell: -1139.1999962038842 Unrelaxed Cell Volume: 2791.309266625002 Current Relaxed Cell Volume: 2789.3620661177647 Current Relaxation Volume: 1.9472005072370848 Current Cell: [[ 1.40767250e+01 0.00000000e+00 0.00000000e+00] [ 4.83114800e-07 1.40767253e+01 0.00000000e+00] [ 2.82155450e-07 -9.85939551e-08 1.40767250e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:21 -1133.179009* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570987 Iterations: 113 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:23 -1133.179009* 0.0008 FIRE: 1 13:58:23 -1133.179010* 0.0008 FIRE: 2 13:58:23 -1133.179010* 0.0007 FIRE: 3 13:58:23 -1133.179011* 0.0006 FIRE: 4 13:58:23 -1133.179011* 0.0004 FIRE: 5 13:58:23 -1133.179011* 0.0002 FIRE: 6 13:58:23 -1133.179011* 0.0003 FIRE: 7 13:58:23 -1133.179011* 0.0003 FIRE: 8 13:58:23 -1133.179011* 0.0002 FIRE: 9 13:58:23 -1133.179011* 0.0002 FIRE: 10 13:58:23 -1133.179011* 0.0002 FIRE: 11 13:58:23 -1133.179011* 0.0002 FIRE: 12 13:58:23 -1133.179011* 0.0001 FIRE: 13 13:58:23 -1133.179011* 0.0001 FIRE: 14 13:58:23 -1133.179011* 0.0001 FIRE: 15 13:58:23 -1133.179011* 0.0001 FIRE: 16 13:58:23 -1133.179011* 0.0001 FIRE: 17 13:58:23 -1133.179011* 0.0001 FIRE: 18 13:58:23 -1133.179011* 0.0001 FIRE: 19 13:58:23 -1133.179011* 0.0001 FIRE: 20 13:58:23 -1133.179011* 0.0000 Optimization terminated successfully. Current function value: 1.570985 Iterations: 170 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.570984723687161 Vacancy Formation Energy (unrelaxed): 1.6210511587187284 Unrelaxed Cell Volume: 2791.309266625002 Relaxed Cell Volume: 2789.3620661177647 Relaxation Volume: 1.9472005072370848 Relaxed Cell Vector: [14.076720310244989, 4.950285331068951e-07, 14.076720027630682, 2.8963453342425907e-07, -9.909729645067192e-08, 14.076719836825644] Unrelaxed Cell Vector: [14.079999923706056, 0.0, 14.079999923706056, 0.0, 0.0, 14.079999923706056] Relaxed Cell: [[ 1.40767203e+01 0.00000000e+00 0.00000000e+00] [ 4.95028533e-07 1.40767200e+01 0.00000000e+00] [ 2.89634533e-07 -9.90972965e-08 1.40767198e+01]] Unrelaxed Cell: [[14.07999992 0. 0. ] [ 0. 14.07999992 0. ] [ 0. 0. 14.07999992]] Supercell Size: 5 Unrelaxed Cell: [[17.5999999 0. 0. ] [ 0. 17.5999999 0. ] [ 0. 0. 17.5999999]] Unrelaxed Cell Vector: [17.599999904632572, 0.0, 17.599999904632572, 0.0, 0.0, 17.599999904632572] Unrelaxed Cell Energy: -2224.999992586208 Energy of Unrelaxed Cell With Vacancy: -2224.999992586208 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:26 -2218.928941* 0.2843 FIRE: 1 13:58:26 -2218.938809* 0.2505 FIRE: 2 13:58:26 -2218.953722* 0.1874 FIRE: 3 13:58:26 -2218.966716* 0.1034 FIRE: 4 13:58:26 -2218.972627* 0.0545 FIRE: 5 13:58:26 -2218.971632* 0.0676 FIRE: 6 13:58:26 -2218.972041* 0.0647 FIRE: 7 13:58:26 -2218.972798* 0.0588 FIRE: 8 13:58:26 -2218.973786* 0.0504 FIRE: 9 13:58:26 -2218.974858* 0.0398 FIRE: 10 13:58:26 -2218.975857* 0.0280 FIRE: 11 13:58:26 -2218.976646* 0.0196 FIRE: 12 13:58:26 -2218.977135* 0.0109 FIRE: 13 13:58:26 -2218.977319* 0.0151 FIRE: 14 13:58:26 -2218.977327* 0.0149 FIRE: 15 13:58:26 -2218.977342* 0.0147 FIRE: 16 13:58:26 -2218.977364* 0.0143 FIRE: 17 13:58:26 -2218.977392* 0.0138 FIRE: 18 13:58:26 -2218.977425* 0.0132 FIRE: 19 13:58:26 -2218.977463* 0.0124 FIRE: 20 13:58:26 -2218.977505* 0.0116 FIRE: 21 13:58:26 -2218.977553* 0.0106 FIRE: 22 13:58:26 -2218.977609* 0.0095 FIRE: 23 13:58:26 -2218.977671* 0.0081 FIRE: 24 13:58:26 -2218.977738* 0.0065 FIRE: 25 13:58:26 -2218.977809* 0.0063 FIRE: 26 13:58:26 -2218.977884* 0.0068 FIRE: 27 13:58:26 -2218.977962* 0.0069 FIRE: 28 13:58:26 -2218.978045* 0.0067 FIRE: 29 13:58:26 -2218.978132* 0.0061 FIRE: 30 13:58:26 -2218.978222* 0.0048 FIRE: 31 13:58:26 -2218.978304* 0.0028 FIRE: 32 13:58:26 -2218.978364* 0.0018 FIRE: 33 13:58:26 -2218.978390* 0.0026 FIRE: 34 13:58:26 -2218.978391* 0.0042 FIRE: 35 13:58:26 -2218.978394* 0.0041 FIRE: 36 13:58:26 -2218.978398* 0.0038 FIRE: 37 13:58:26 -2218.978404* 0.0034 FIRE: 38 13:58:26 -2218.978411* 0.0029 FIRE: 39 13:58:26 -2218.978417* 0.0024 FIRE: 40 13:58:26 -2218.978423* 0.0018 FIRE: 41 13:58:26 -2218.978428* 0.0014 FIRE: 42 13:58:26 -2218.978432* 0.0017 FIRE: 43 13:58:26 -2218.978435* 0.0019 FIRE: 44 13:58:26 -2218.978439* 0.0019 FIRE: 45 13:58:26 -2218.978441* 0.0015 FIRE: 46 13:58:26 -2218.978443* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571159 Iterations: 410 Function evaluations: 728 Current VFE: 1.5711586317920592 Energy of Supercell: -2224.999992586208 Unrelaxed Cell Volume: 5451.775911376961 Current Relaxed Cell Volume: 5449.831078407046 Current Relaxation Volume: 1.944832969914387 Current Cell: [[ 1.75979079e+01 0.00000000e+00 0.00000000e+00] [ 1.62209698e-07 1.75979058e+01 0.00000000e+00] [-9.46474446e-07 -2.41987481e-07 1.75979068e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:35 -2218.978834* 0.0010 FIRE: 1 13:58:35 -2218.978834* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571158 Iterations: 124 Function evaluations: 294 Current VFE: 1.5711581636542178 Energy of Supercell: -2224.999992586208 Unrelaxed Cell Volume: 5451.775911376961 Current Relaxed Cell Volume: 5449.831093528506 Current Relaxation Volume: 1.944817848454477 Current Cell: [[ 1.75979072e+01 0.00000000e+00 0.00000000e+00] [ 1.64144406e-07 1.75979066e+01 0.00000000e+00] [-9.52799629e-07 -2.46209392e-07 1.75979067e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:39 -2218.978834* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571158 Iterations: 108 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:42 -2218.978834* 0.0009 FIRE: 1 13:58:42 -2218.978835* 0.0008 FIRE: 2 13:58:42 -2218.978835* 0.0005 FIRE: 3 13:58:42 -2218.978836* 0.0003 FIRE: 4 13:58:42 -2218.978836* 0.0004 FIRE: 5 13:58:42 -2218.978836* 0.0004 FIRE: 6 13:58:42 -2218.978836* 0.0004 FIRE: 7 13:58:42 -2218.978836* 0.0004 FIRE: 8 13:58:42 -2218.978836* 0.0003 FIRE: 9 13:58:42 -2218.978836* 0.0003 FIRE: 10 13:58:42 -2218.978836* 0.0002 FIRE: 11 13:58:42 -2218.978836* 0.0001 FIRE: 12 13:58:42 -2218.978836* 0.0001 FIRE: 13 13:58:42 -2218.978836* 0.0001 FIRE: 14 13:58:42 -2218.978836* 0.0002 FIRE: 15 13:58:42 -2218.978836* 0.0002 FIRE: 16 13:58:42 -2218.978836* 0.0002 FIRE: 17 13:58:42 -2218.978836* 0.0002 FIRE: 18 13:58:42 -2218.978837* 0.0001 FIRE: 19 13:58:43 -2218.978837* 0.0000 FIRE: 20 13:58:43 -2218.978837* 0.0001 Optimization terminated successfully. Current function value: 1.571156 Iterations: 180 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.57115606755724 Vacancy Formation Energy (unrelaxed): 1.621051158717819 Unrelaxed Cell Volume: 5451.775911376961 Relaxed Cell Volume: 5449.831093528506 Relaxation Volume: 1.944817848454477 Relaxed Cell Vector: [17.597905287625807, 1.684915721080533e-07, 17.59790501176843, -9.613178330321587e-07, -2.465378351560039e-07, 17.59790538007595] Unrelaxed Cell Vector: [17.599999904632572, 0.0, 17.599999904632572, 0.0, 0.0, 17.599999904632572] Relaxed Cell: [[ 1.75979053e+01 0.00000000e+00 0.00000000e+00] [ 1.68491572e-07 1.75979050e+01 0.00000000e+00] [-9.61317833e-07 -2.46537835e-07 1.75979054e+01]] Unrelaxed Cell: [[17.5999999 0. 0. ] [ 0. 17.5999999 0. ] [ 0. 0. 17.5999999]] Supercell Size: 6 Unrelaxed Cell: [[21.11999989 0. 0. ] [ 0. 21.11999989 0. ] [ 0. 0. 21.11999989]] Unrelaxed Cell Vector: [21.119999885559086, 0.0, 21.119999885559086, 0.0, 0.0, 21.119999885559086] Unrelaxed Cell Energy: -3844.799987189853 Energy of Unrelaxed Cell With Vacancy: -3844.799987189853 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:48 -3838.728936* 0.2843 FIRE: 1 13:58:48 -3838.738803* 0.2505 FIRE: 2 13:58:48 -3838.753717* 0.1874 FIRE: 3 13:58:48 -3838.766710* 0.1034 FIRE: 4 13:58:48 -3838.772621* 0.0545 FIRE: 5 13:58:48 -3838.771626* 0.0676 FIRE: 6 13:58:48 -3838.772036* 0.0647 FIRE: 7 13:58:48 -3838.772792* 0.0588 FIRE: 8 13:58:48 -3838.773781* 0.0504 FIRE: 9 13:58:48 -3838.774853* 0.0398 FIRE: 10 13:58:48 -3838.775852* 0.0280 FIRE: 11 13:58:48 -3838.776641* 0.0196 FIRE: 12 13:58:48 -3838.777130* 0.0109 FIRE: 13 13:58:48 -3838.777314* 0.0151 FIRE: 14 13:58:48 -3838.777321* 0.0149 FIRE: 15 13:58:48 -3838.777336* 0.0147 FIRE: 16 13:58:48 -3838.777358* 0.0143 FIRE: 17 13:58:48 -3838.777386* 0.0138 FIRE: 18 13:58:48 -3838.777420* 0.0132 FIRE: 19 13:58:48 -3838.777458* 0.0124 FIRE: 20 13:58:48 -3838.777500* 0.0116 FIRE: 21 13:58:48 -3838.777548* 0.0106 FIRE: 22 13:58:48 -3838.777604* 0.0095 FIRE: 23 13:58:48 -3838.777666* 0.0081 FIRE: 24 13:58:48 -3838.777733* 0.0065 FIRE: 25 13:58:48 -3838.777805* 0.0063 FIRE: 26 13:58:48 -3838.777880* 0.0068 FIRE: 27 13:58:48 -3838.777958* 0.0069 FIRE: 28 13:58:48 -3838.778041* 0.0067 FIRE: 29 13:58:48 -3838.778130* 0.0061 FIRE: 30 13:58:48 -3838.778222* 0.0049 FIRE: 31 13:58:48 -3838.778308* 0.0028 FIRE: 32 13:58:48 -3838.778375* 0.0019 FIRE: 33 13:58:48 -3838.778412* 0.0026 FIRE: 34 13:58:48 -3838.778429* 0.0042 FIRE: 35 13:58:48 -3838.778431* 0.0041 FIRE: 36 13:58:48 -3838.778437* 0.0038 FIRE: 37 13:58:48 -3838.778444* 0.0034 FIRE: 38 13:58:48 -3838.778452* 0.0029 FIRE: 39 13:58:48 -3838.778460* 0.0023 FIRE: 40 13:58:48 -3838.778468* 0.0017 FIRE: 41 13:58:48 -3838.778475* 0.0014 FIRE: 42 13:58:48 -3838.778482* 0.0017 FIRE: 43 13:58:48 -3838.778489* 0.0019 FIRE: 44 13:58:48 -3838.778496* 0.0019 FIRE: 45 13:58:48 -3838.778504* 0.0015 FIRE: 46 13:58:48 -3838.778510* 0.0011 FIRE: 47 13:58:48 -3838.778515* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571247 Iterations: 356 Function evaluations: 658 Current VFE: 1.5712471593810733 Energy of Supercell: -3844.799987189853 Unrelaxed Cell Volume: 9420.668774859396 Current Relaxed Cell Volume: 9418.729295629957 Current Relaxation Volume: 1.9394792294388026 Current Cell: [[ 2.11185496e+01 0.00000000e+00 0.00000000e+00] [-2.20859217e-06 2.11185534e+01 0.00000000e+00] [ 2.30493913e-08 9.29910752e-08 2.11185483e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:59 -3838.778740* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571247 Iterations: 122 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:59:04 -3838.778740* 0.0008 FIRE: 1 13:59:04 -3838.778741* 0.0007 FIRE: 2 13:59:04 -3838.778742* 0.0007 FIRE: 3 13:59:04 -3838.778743* 0.0006 FIRE: 4 13:59:04 -3838.778744* 0.0004 FIRE: 5 13:59:04 -3838.778746* 0.0003 FIRE: 6 13:59:04 -3838.778747* 0.0003 FIRE: 7 13:59:04 -3838.778748* 0.0003 FIRE: 8 13:59:04 -3838.778749* 0.0002 FIRE: 9 13:59:04 -3838.778750* 0.0003 FIRE: 10 13:59:04 -3838.778751* 0.0003 FIRE: 11 13:59:04 -3838.778752* 0.0002 FIRE: 12 13:59:04 -3838.778752* 0.0001 FIRE: 13 13:59:04 -3838.778752* 0.0001 FIRE: 14 13:59:04 -3838.778752* 0.0001 FIRE: 15 13:59:04 -3838.778752* 0.0001 FIRE: 16 13:59:04 -3838.778752* 0.0001 FIRE: 17 13:59:04 -3838.778752* 0.0001 FIRE: 18 13:59:04 -3838.778752* 0.0001 FIRE: 19 13:59:04 -3838.778752* 0.0000 FIRE: 20 13:59:04 -3838.778752* 0.0000 Optimization terminated successfully. Current function value: 1.571235 Iterations: 172 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5712352649443346 Vacancy Formation Energy (unrelaxed): 1.621051158726459 Unrelaxed Cell Volume: 9420.668774859396 Relaxed Cell Volume: 9418.729295629957 Relaxation Volume: 1.9394792294388026 Relaxed Cell Vector: [21.118546172870296, -2.1850623366944635e-06, 21.118546068798544, 2.3489274931625434e-08, 9.522005022186233e-08, 21.118546863734103] Unrelaxed Cell Vector: [21.119999885559086, 0.0, 21.119999885559086, 0.0, 0.0, 21.119999885559086] Relaxed Cell: [[ 2.11185462e+01 0.00000000e+00 0.00000000e+00] [-2.18506234e-06 2.11185461e+01 0.00000000e+00] [ 2.34892749e-08 9.52200502e-08 2.11185469e+01]] Unrelaxed Cell: [[21.11999989 0. 0. ] [ 0. 21.11999989 0. ] [ 0. 0. 21.11999989]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6210511587187284, 1.621051158717819, 1.621051158726459] Formation Energy By Size: [1.570984723687161, 1.57115606755724, 1.5712352649443346] Relaxation Volume By Size: [1.9472005072370848, 1.944817848454477, 1.9394792294388026] [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: [1.62105116 1.62105116] Fitting Results: (array([1.62105116e+00, 1.19265245e-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 1.57115607] Fitting Results: (array([ 1.57133584, -0.02247133]), 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: [1.94720051 1.94481785] Fitting Results: (array([1.94231801, 0.31247984]), 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: [1.62105116 1.62105116] Fitting Results: (array([ 1.62105116e+00, -2.56358140e-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: [1.57115607 1.57123526] Fitting Results: (array([ 1.57134405, -0.02349813]), 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: [1.94481785 1.93947923] Fitting Results: (array([1.93214596, 1.58398586]), 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: [1.62105116 1.62105116 1.62105116] Fitting Results: (array([ 1.62105116e+00, -5.63000022e-10]), array([2.49661415e-23]), 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 1.57115607 1.57123526] Fitting Results: (array([ 1.57133945, -0.02273244]), array([3.65714926e-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: [1.94720051 1.94481785 1.93947923] Fitting Results: (array([1.93784423, 0.6358212 ]), array([5.60801255e-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: [1.62105116 1.62105116 1.62105116] Fitting Results: (array([ 1.62105116e+00, -1.41990754e-08, 4.73396632e-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 1.57115607 1.57123526] Fitting Results: (array([ 1.57135069, -0.02795141, 0.01811844]), 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: [1.94720051 1.94481785 1.93947923] Fitting Results: (array([ 1.92392749, 7.09858326, -22.4364395 ]), 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: [1.62105116 1.62105116 1.62105116] Fitting Results: (array([ 1.62105116e+00, -7.76019434e-09, 9.15078619e-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 1.57115607 1.57123526] Fitting Results: (array([ 1.57134876, -0.02548704, 0.03502306]), 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: [1.94720051 1.94481785 1.93947923] Fitting Results: (array([ 1.92632096, 4.04690198, -43.36977637]), 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: [1.62105116 1.62105116 1.62105116] Fitting Results: (array([ 1.62105116e+00, -5.64513410e-09, 2.43994358e-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 1.57115607 1.57123526] Fitting Results: (array([ 1.57134751, -0.02467754, 0.09338463]), 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: [1.94720051 1.94481785 1.93947923] Fitting Results: (array([ 1.92786299, 3.04447783, -115.64012658]), 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: [[1.621051158716864, 1.6210511587383276], [1.6210511587263041], [1.6210511587556689], [1.621051158750619], [1.6210511587473642]] Formation Energy Fits By Size: [[1.571335838175027, 1.5713440525639708], [1.571339450953766], [1.5713506893550366], [1.5713487565153088], [1.5713475112540511]] Relaxation Volume Fits By Size: [[1.9423180097317398, 1.9321459615601297], [1.9378442309008082], [1.9239274855539272], [1.9263209610709884], [1.927862993908924]] [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" 1.6210511587383276 "source-unit" "eV" "source-std-uncert-value" 1.1894436738670173e-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" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" 4.449999985171682 "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" 3.519999980926514 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999980926514 "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" 1.5713440525639708 "source-unit" "eV" "source-std-uncert-value" 1.3620742306547903e-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" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" 4.449999985171682 "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" 3.519999980926514 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999980926514 "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" 1.9321459615601297 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009850277140351138 } "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" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" ] } } ]