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_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 [3.5200000256299973] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.0800001 0. 0. ] [ 0. 14.0800001 0. ] [ 0. 0. 14.0800001]] Unrelaxed Cell Vector: [14.080000102519989, 0.0, 14.080000102519989, 0.0, 0.0, 14.080000102519989] Unrelaxed Cell Energy: -1139.1999963426224 Energy of Unrelaxed Cell With Vacancy: -1139.1999963426224 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:54 -1133.128945* 0.2843 FIRE: 1 14:02:54 -1133.138812* 0.2505 FIRE: 2 14:02:54 -1133.153726* 0.1874 FIRE: 3 14:02:54 -1133.166719* 0.1034 FIRE: 4 14:02:54 -1133.172629* 0.0545 FIRE: 5 14:02:54 -1133.171632* 0.0676 FIRE: 6 14:02:54 -1133.172042* 0.0647 FIRE: 7 14:02:54 -1133.172798* 0.0588 FIRE: 8 14:02:54 -1133.173786* 0.0504 FIRE: 9 14:02:54 -1133.174857* 0.0398 FIRE: 10 14:02:54 -1133.175855* 0.0280 FIRE: 11 14:02:54 -1133.176642* 0.0195 FIRE: 12 14:02:54 -1133.177130* 0.0108 FIRE: 13 14:02:54 -1133.177313* 0.0151 FIRE: 14 14:02:54 -1133.177320* 0.0149 FIRE: 15 14:02:54 -1133.177335* 0.0147 FIRE: 16 14:02:54 -1133.177357* 0.0143 FIRE: 17 14:02:54 -1133.177385* 0.0138 FIRE: 18 14:02:54 -1133.177419* 0.0132 FIRE: 19 14:02:54 -1133.177456* 0.0124 FIRE: 20 14:02:54 -1133.177498* 0.0116 FIRE: 21 14:02:54 -1133.177546* 0.0106 FIRE: 22 14:02:54 -1133.177601* 0.0094 FIRE: 23 14:02:54 -1133.177661* 0.0081 FIRE: 24 14:02:54 -1133.177726* 0.0065 FIRE: 25 14:02:54 -1133.177794* 0.0063 FIRE: 26 14:02:54 -1133.177864* 0.0067 FIRE: 27 14:02:54 -1133.177934* 0.0069 FIRE: 28 14:02:54 -1133.178007* 0.0066 FIRE: 29 14:02:54 -1133.178081* 0.0060 FIRE: 30 14:02:54 -1133.178152* 0.0047 FIRE: 31 14:02:54 -1133.178209* 0.0026 FIRE: 32 14:02:54 -1133.178236* 0.0020 FIRE: 33 14:02:54 -1133.178222* 0.0034 FIRE: 34 14:02:54 -1133.178223* 0.0033 FIRE: 35 14:02:54 -1133.178225* 0.0032 FIRE: 36 14:02:54 -1133.178228* 0.0029 FIRE: 37 14:02:54 -1133.178231* 0.0026 FIRE: 38 14:02:54 -1133.178234* 0.0022 FIRE: 39 14:02:54 -1133.178237* 0.0018 FIRE: 40 14:02:54 -1133.178239* 0.0013 FIRE: 41 14:02:54 -1133.178241* 0.0012 FIRE: 42 14:02:54 -1133.178242* 0.0014 FIRE: 43 14:02:54 -1133.178244* 0.0015 FIRE: 44 14:02:54 -1133.178245* 0.0015 FIRE: 45 14:02:54 -1133.178246* 0.0012 FIRE: 46 14:02:54 -1133.178247* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570987 Iterations: 277 Function evaluations: 531 Current VFE: 1.5709870474079253 Energy of Supercell: -1139.1999963426224 Unrelaxed Cell Volume: 2791.309372972656 Current Relaxed Cell Volume: 2789.3622794318003 Current Relaxation Volume: 1.9470935408558034 Current Cell: [[1.40767268e+01 0.00000000e+00 0.00000000e+00] [5.58750690e-05 1.40767252e+01 0.00000000e+00] [3.44852032e-05 4.22507420e-05 1.40767244e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:57 -1133.179009* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570987 Iterations: 250 Function evaluations: 469 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:00 -1133.179009* 0.0008 FIRE: 1 14:03:00 -1133.179010* 0.0008 FIRE: 2 14:03:00 -1133.179010* 0.0007 FIRE: 3 14:03:00 -1133.179011* 0.0006 FIRE: 4 14:03:00 -1133.179011* 0.0004 FIRE: 5 14:03:00 -1133.179011* 0.0002 FIRE: 6 14:03:00 -1133.179011* 0.0003 FIRE: 7 14:03:00 -1133.179011* 0.0003 FIRE: 8 14:03:00 -1133.179012* 0.0002 FIRE: 9 14:03:00 -1133.179012* 0.0002 FIRE: 10 14:03:00 -1133.179012* 0.0002 FIRE: 11 14:03:00 -1133.179012* 0.0002 FIRE: 12 14:03:00 -1133.179012* 0.0001 FIRE: 13 14:03:00 -1133.179012* 0.0001 FIRE: 14 14:03:00 -1133.179012* 0.0001 FIRE: 15 14:03:00 -1133.179012* 0.0001 FIRE: 16 14:03:00 -1133.179012* 0.0001 FIRE: 17 14:03:00 -1133.179012* 0.0001 FIRE: 18 14:03:00 -1133.179012* 0.0001 FIRE: 19 14:03:00 -1133.179012* 0.0001 FIRE: 20 14:03:00 -1133.179012* 0.0000 Optimization terminated successfully. Current function value: 1.570985 Iterations: 316 Function evaluations: 639 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.570984723247193 Vacancy Formation Energy (unrelaxed): 1.621051220505251 Unrelaxed Cell Volume: 2791.309372972656 Relaxed Cell Volume: 2789.3622794318003 Relaxation Volume: 1.9470935408558034 Relaxed Cell Vector: [14.076720024459267, 4.039338500530852e-06, 14.076720757262535, 1.5602201273404967e-07, -4.447092707896005e-06, 14.076719629450453] Unrelaxed Cell Vector: [14.080000102519989, 0.0, 14.080000102519989, 0.0, 0.0, 14.080000102519989] Relaxed Cell: [[ 1.40767200e+01 0.00000000e+00 0.00000000e+00] [ 4.03933850e-06 1.40767208e+01 0.00000000e+00] [ 1.56022013e-07 -4.44709271e-06 1.40767196e+01]] Unrelaxed Cell: [[14.0800001 0. 0. ] [ 0. 14.0800001 0. ] [ 0. 0. 14.0800001]] Supercell Size: 5 Unrelaxed Cell: [[17.60000013 0. 0. ] [ 0. 17.60000013 0. ] [ 0. 0. 17.60000013]] Unrelaxed Cell Vector: [17.600000128149986, 0.0, 17.600000128149986, 0.0, 0.0, 17.600000128149986] Unrelaxed Cell Energy: -2224.999992856451 Energy of Unrelaxed Cell With Vacancy: -2224.999992856451 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:04 -2218.928942* 0.2843 FIRE: 1 14:03:04 -2218.938809* 0.2505 FIRE: 2 14:03:04 -2218.953723* 0.1874 FIRE: 3 14:03:04 -2218.966716* 0.1034 FIRE: 4 14:03:04 -2218.972627* 0.0545 FIRE: 5 14:03:04 -2218.971632* 0.0676 FIRE: 6 14:03:04 -2218.972041* 0.0647 FIRE: 7 14:03:04 -2218.972798* 0.0588 FIRE: 8 14:03:04 -2218.973787* 0.0504 FIRE: 9 14:03:04 -2218.974858* 0.0398 FIRE: 10 14:03:04 -2218.975857* 0.0280 FIRE: 11 14:03:04 -2218.976646* 0.0196 FIRE: 12 14:03:04 -2218.977136* 0.0109 FIRE: 13 14:03:04 -2218.977319* 0.0151 FIRE: 14 14:03:04 -2218.977327* 0.0149 FIRE: 15 14:03:04 -2218.977342* 0.0147 FIRE: 16 14:03:04 -2218.977364* 0.0143 FIRE: 17 14:03:04 -2218.977392* 0.0138 FIRE: 18 14:03:04 -2218.977425* 0.0132 FIRE: 19 14:03:04 -2218.977463* 0.0124 FIRE: 20 14:03:04 -2218.977505* 0.0116 FIRE: 21 14:03:04 -2218.977554* 0.0106 FIRE: 22 14:03:04 -2218.977609* 0.0095 FIRE: 23 14:03:04 -2218.977671* 0.0081 FIRE: 24 14:03:04 -2218.977738* 0.0065 FIRE: 25 14:03:04 -2218.977810* 0.0063 FIRE: 26 14:03:04 -2218.977884* 0.0068 FIRE: 27 14:03:04 -2218.977962* 0.0069 FIRE: 28 14:03:04 -2218.978045* 0.0067 FIRE: 29 14:03:04 -2218.978133* 0.0061 FIRE: 30 14:03:04 -2218.978222* 0.0048 FIRE: 31 14:03:04 -2218.978305* 0.0028 FIRE: 32 14:03:04 -2218.978364* 0.0018 FIRE: 33 14:03:04 -2218.978390* 0.0026 FIRE: 34 14:03:04 -2218.978392* 0.0042 FIRE: 35 14:03:04 -2218.978394* 0.0041 FIRE: 36 14:03:04 -2218.978398* 0.0038 FIRE: 37 14:03:04 -2218.978404* 0.0034 FIRE: 38 14:03:04 -2218.978411* 0.0029 FIRE: 39 14:03:04 -2218.978418* 0.0024 FIRE: 40 14:03:04 -2218.978423* 0.0018 FIRE: 41 14:03:04 -2218.978428* 0.0014 FIRE: 42 14:03:04 -2218.978432* 0.0017 FIRE: 43 14:03:04 -2218.978436* 0.0019 FIRE: 44 14:03:04 -2218.978439* 0.0019 FIRE: 45 14:03:04 -2218.978442* 0.0015 FIRE: 46 14:03:04 -2218.978444* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571159 Iterations: 361 Function evaluations: 652 Current VFE: 1.5711586286283818 Energy of Supercell: -2224.999992856451 Unrelaxed Cell Volume: 5451.7761190872225 Current Relaxed Cell Volume: 5449.830704006189 Current Relaxation Volume: 1.9454150810333886 Current Cell: [[1.75979063e+01 0.00000000e+00 0.00000000e+00] [9.26798156e-07 1.75979056e+01 0.00000000e+00] [9.93174471e-07 1.32445471e-06 1.75979074e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:11 -2218.978834* 0.0010 FIRE: 1 14:03:11 -2218.978835* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571158 Iterations: 129 Function evaluations: 301 Current VFE: 1.5711581606492473 Energy of Supercell: -2224.999992856451 Unrelaxed Cell Volume: 5451.7761190872225 Current Relaxed Cell Volume: 5449.830878083925 Current Relaxation Volume: 1.9452410032972693 Current Cell: [[1.75979065e+01 0.00000000e+00 0.00000000e+00] [9.34044629e-07 1.75979066e+01 0.00000000e+00] [1.00688753e-06 1.33468822e-06 1.75979067e+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: 111 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:17 -2218.978835* 0.0009 FIRE: 1 14:03:17 -2218.978835* 0.0008 FIRE: 2 14:03:17 -2218.978836* 0.0005 FIRE: 3 14:03:17 -2218.978836* 0.0003 FIRE: 4 14:03:17 -2218.978836* 0.0004 FIRE: 5 14:03:17 -2218.978836* 0.0004 FIRE: 6 14:03:17 -2218.978836* 0.0004 FIRE: 7 14:03:17 -2218.978836* 0.0004 FIRE: 8 14:03:17 -2218.978836* 0.0003 FIRE: 9 14:03:17 -2218.978836* 0.0003 FIRE: 10 14:03:17 -2218.978837* 0.0002 FIRE: 11 14:03:17 -2218.978837* 0.0001 FIRE: 12 14:03:17 -2218.978837* 0.0001 FIRE: 13 14:03:17 -2218.978837* 0.0001 FIRE: 14 14:03:17 -2218.978837* 0.0002 FIRE: 15 14:03:17 -2218.978837* 0.0002 FIRE: 16 14:03:17 -2218.978837* 0.0002 FIRE: 17 14:03:17 -2218.978837* 0.0002 FIRE: 18 14:03:17 -2218.978837* 0.0001 FIRE: 19 14:03:17 -2218.978837* 0.0000 FIRE: 20 14:03:17 -2218.978837* 0.0001 Optimization terminated successfully. Current function value: 1.571156 Iterations: 176 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5711560649956482 Vacancy Formation Energy (unrelaxed): 1.6210512205134364 Unrelaxed Cell Volume: 5451.7761190872225 Relaxed Cell Volume: 5449.830878083925 Relaxation Volume: 1.9452410032972693 Relaxed Cell Vector: [17.597905893249013, 9.379512500665104e-07, 17.59790477418294, 9.93264271906889e-07, 1.377464371585068e-06, 17.597904702072057] Unrelaxed Cell Vector: [17.600000128149986, 0.0, 17.600000128149986, 0.0, 0.0, 17.600000128149986] Relaxed Cell: [[1.75979059e+01 0.00000000e+00 0.00000000e+00] [9.37951250e-07 1.75979048e+01 0.00000000e+00] [9.93264272e-07 1.37746437e-06 1.75979047e+01]] Unrelaxed Cell: [[17.60000013 0. 0. ] [ 0. 17.60000013 0. ] [ 0. 0. 17.60000013]] Supercell Size: 6 Unrelaxed Cell: [[21.12000015 0. 0. ] [ 0. 21.12000015 0. ] [ 0. 0. 21.12000015]] Unrelaxed Cell Vector: [21.120000153779984, 0.0, 21.120000153779984, 0.0, 0.0, 21.120000153779984] Unrelaxed Cell Energy: -3844.7999876567756 Energy of Unrelaxed Cell With Vacancy: -3844.7999876567756 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:22 -3838.728936* 0.2843 FIRE: 1 14:03:22 -3838.738804* 0.2505 FIRE: 2 14:03:22 -3838.753717* 0.1874 FIRE: 3 14:03:22 -3838.766711* 0.1034 FIRE: 4 14:03:22 -3838.772622* 0.0545 FIRE: 5 14:03:22 -3838.771627* 0.0676 FIRE: 6 14:03:22 -3838.772036* 0.0647 FIRE: 7 14:03:22 -3838.772793* 0.0588 FIRE: 8 14:03:22 -3838.773781* 0.0504 FIRE: 9 14:03:22 -3838.774853* 0.0398 FIRE: 10 14:03:22 -3838.775852* 0.0280 FIRE: 11 14:03:22 -3838.776641* 0.0196 FIRE: 12 14:03:22 -3838.777130* 0.0109 FIRE: 13 14:03:22 -3838.777314* 0.0151 FIRE: 14 14:03:22 -3838.777322* 0.0149 FIRE: 15 14:03:22 -3838.777337* 0.0147 FIRE: 16 14:03:22 -3838.777359* 0.0143 FIRE: 17 14:03:22 -3838.777387* 0.0138 FIRE: 18 14:03:22 -3838.777420* 0.0132 FIRE: 19 14:03:22 -3838.777458* 0.0124 FIRE: 20 14:03:22 -3838.777500* 0.0116 FIRE: 21 14:03:22 -3838.777549* 0.0106 FIRE: 22 14:03:22 -3838.777604* 0.0095 FIRE: 23 14:03:22 -3838.777666* 0.0081 FIRE: 24 14:03:22 -3838.777734* 0.0065 FIRE: 25 14:03:22 -3838.777805* 0.0063 FIRE: 26 14:03:22 -3838.777880* 0.0068 FIRE: 27 14:03:22 -3838.777958* 0.0069 FIRE: 28 14:03:22 -3838.778042* 0.0067 FIRE: 29 14:03:22 -3838.778131* 0.0061 FIRE: 30 14:03:22 -3838.778223* 0.0049 FIRE: 31 14:03:22 -3838.778309* 0.0028 FIRE: 32 14:03:22 -3838.778375* 0.0019 FIRE: 33 14:03:22 -3838.778413* 0.0026 FIRE: 34 14:03:22 -3838.778429* 0.0042 FIRE: 35 14:03:22 -3838.778432* 0.0041 FIRE: 36 14:03:22 -3838.778437* 0.0038 FIRE: 37 14:03:22 -3838.778444* 0.0034 FIRE: 38 14:03:22 -3838.778452* 0.0029 FIRE: 39 14:03:22 -3838.778461* 0.0023 FIRE: 40 14:03:22 -3838.778469* 0.0017 FIRE: 41 14:03:22 -3838.778476* 0.0014 FIRE: 42 14:03:22 -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: 412 Function evaluations: 720 Current VFE: 1.5712471578658551 Energy of Supercell: -3844.7999876567756 Unrelaxed Cell Volume: 9420.669133782712 Current Relaxed Cell Volume: 9418.728633738818 Current Relaxation Volume: 1.9405000438946445 Current Cell: [[ 2.11185495e+01 0.00000000e+00 0.00000000e+00] [-5.99103601e-07 2.11185489e+01 0.00000000e+00] [ 7.81785272e-07 5.31856004e-07 2.11185514e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:33 -3838.778741* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.571247 Iterations: 94 Function evaluations: 257 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:37 -3838.778741* 0.0008 FIRE: 1 14:03:37 -3838.778741* 0.0007 FIRE: 2 14:03:37 -3838.778742* 0.0007 FIRE: 3 14:03:37 -3838.778743* 0.0006 FIRE: 4 14:03:37 -3838.778745* 0.0004 FIRE: 5 14:03:37 -3838.778746* 0.0003 FIRE: 6 14:03:37 -3838.778747* 0.0003 FIRE: 7 14:03:37 -3838.778749* 0.0003 FIRE: 8 14:03:37 -3838.778750* 0.0002 FIRE: 9 14:03:37 -3838.778751* 0.0003 FIRE: 10 14:03:37 -3838.778751* 0.0003 FIRE: 11 14:03:38 -3838.778752* 0.0002 FIRE: 12 14:03:38 -3838.778752* 0.0001 FIRE: 13 14:03:38 -3838.778752* 0.0001 FIRE: 14 14:03:38 -3838.778752* 0.0001 FIRE: 15 14:03:38 -3838.778752* 0.0001 FIRE: 16 14:03:38 -3838.778752* 0.0001 FIRE: 17 14:03:38 -3838.778752* 0.0001 FIRE: 18 14:03:38 -3838.778752* 0.0001 FIRE: 19 14:03:38 -3838.778752* 0.0000 FIRE: 20 14:03:38 -3838.778752* 0.0000 Optimization terminated successfully. Current function value: 1.571235 Iterations: 206 Function evaluations: 463 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5712352633627233 Vacancy Formation Energy (unrelaxed): 1.621051220516165 Unrelaxed Cell Volume: 9420.669133782712 Relaxed Cell Volume: 9418.728633738818 Relaxation Volume: 1.9405000438946445 Relaxed Cell Vector: [21.118546237270316, -6.025065821657061e-07, 21.118546079760115, 7.870851778883764e-07, 5.416871044836506e-07, 21.118547018200736] Unrelaxed Cell Vector: [21.120000153779984, 0.0, 21.120000153779984, 0.0, 0.0, 21.120000153779984] Relaxed Cell: [[ 2.11185462e+01 0.00000000e+00 0.00000000e+00] [-6.02506582e-07 2.11185461e+01 0.00000000e+00] [ 7.87085178e-07 5.41687104e-07 2.11185470e+01]] Unrelaxed Cell: [[21.12000015 0. 0. ] [ 0. 21.12000015 0. ] [ 0. 0. 21.12000015]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.621051220505251, 1.6210512205134364, 1.621051220516165] Formation Energy By Size: [1.570984723247193, 1.5711560649956482, 1.5712352633627233] Relaxation Volume By Size: [1.9470935408558034, 1.9452410032972693, 1.9405000438946445] [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: [1.62105122 1.62105122] Fitting Results: (array([ 1.62105122e+00, -1.07351083e-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, -0.02247105]), 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: [1.94709354 1.945241 ] Fitting Results: (array([1.94329736, 0.24295575]), 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: [1.62105122 1.62105122] Fitting Results: (array([ 1.62105122e+00, -8.09556925e-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 1.57123526] Fitting Results: (array([ 1.57134405, -0.02349842]), 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: [1.945241 1.94050004] Fitting Results: (array([1.93398774, 1.40665828]), 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: [1.62105122 1.62105122 1.62105122] Fitting Results: (array([ 1.62105122e+00, -1.00642921e-09]), array([2.41790987e-25]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.57098472 1.57115606 1.57123526] Fitting Results: (array([ 1.57133945, -0.02273231]), array([3.66120366e-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: [1.94709354 1.945241 1.94050004] Fitting Results: (array([1.93920288, 0.5388829 ]), array([4.69738437e-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: [1.62105122 1.62105122 1.62105122] Fitting Results: (array([ 1.62105122e+00, 3.35512760e-10, -4.65875106e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.57098472 1.57115606 1.57123526] Fitting Results: (array([ 1.57135069, -0.02795417, 0.01812848]), 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: [1.94709354 1.945241 1.94050004] Fitting Results: (array([ 1.92646606, 6.45370556, -20.53418636]), 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: [1.62105122 1.62105122 1.62105122] Fitting Results: (array([ 1.62105122e+00, -2.98144964e-10, -9.00539462e-09]), 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 1.57123526] Fitting Results: (array([ 1.57134876, -0.02548843, 0.03504246]), 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: [1.94709354 1.945241 1.94050004] Fitting Results: (array([ 1.9286566 , 3.6607583 , -39.69270929]), 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: [1.62105122 1.62105122 1.62105122] Fitting Results: (array([ 1.62105122e+00, -5.06290514e-10, -2.40117672e-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 1.57123526] Fitting Results: (array([ 1.57134751, -0.02467848, 0.09343638]), 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: [1.94709354 1.945241 1.94050004] Fitting Results: (array([ 1.9300679 , 2.74332377, -105.83568354]), 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: [[1.6210512205220236, 1.621051220519913], [1.6210512205210954], [1.6210512205182064], [1.6210512205187038], [1.621051220519023]] Formation Energy Fits By Size: [[1.5713358333874692, 1.571344052328486], [1.57133944816826], [1.5713506927973873], [1.5713487588865596], [1.5713475129352295]] Relaxation Volume Fits By Size: [[1.9432973573342158, 1.9339877370229075], [1.9392028837758837], [1.926466057036287], [1.9286566039067243], [1.930067896891829]] [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" 1.621051220519913 "source-unit" "eV" "source-std-uncert-value" 1.1894503131770884e-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" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" 4.449999985713831 "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" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000256299973 "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" 1.571344052328486 "source-unit" "eV" "source-std-uncert-value" 1.3622592704014909e-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" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" 4.449999985713831 "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" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000256299973 "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" 1.9339877370229075 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0088511757269101 } "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" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" ] } } ]