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: Fe bcc MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002 [2.863645806908607] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.31822903 0. 0. ] [ 0. 14.31822903 0. ] [ 0. 0. 14.31822903]] Unrelaxed Cell Vector: [14.318229034543036, 0.0, 14.318229034543036, 0.0, 0.0, 14.318229034543036] Unrelaxed Cell Energy: -1072.552420890855 Energy of Unrelaxed Cell With Vacancy: -1072.552420890855 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:37 -1066.278969* 0.4996 FIRE: 1 16:02:37 -1066.304111* 0.4700 FIRE: 2 16:02:37 -1066.348916* 0.4131 FIRE: 3 16:02:37 -1066.403946* 0.3338 FIRE: 4 16:02:37 -1066.458391* 0.2390 FIRE: 5 16:02:37 -1066.502958* 0.1378 FIRE: 6 16:02:37 -1066.532166* 0.0976 FIRE: 7 16:02:37 -1066.545338* 0.0707 FIRE: 8 16:02:37 -1066.545197* 0.1061 FIRE: 9 16:02:37 -1066.545825* 0.1040 FIRE: 10 16:02:37 -1066.547031* 0.0998 FIRE: 11 16:02:37 -1066.548719* 0.0936 FIRE: 12 16:02:37 -1066.550758* 0.0854 FIRE: 13 16:02:37 -1066.552986* 0.0756 FIRE: 14 16:02:37 -1066.555233* 0.0641 FIRE: 15 16:02:37 -1066.557328* 0.0513 FIRE: 16 16:02:37 -1066.559283* 0.0359 FIRE: 17 16:02:37 -1066.560817* 0.0180 FIRE: 18 16:02:37 -1066.561620* 0.0086 FIRE: 19 16:02:37 -1066.561513* 0.0212 FIRE: 20 16:02:37 -1066.561528* 0.0209 FIRE: 21 16:02:37 -1066.561558* 0.0204 FIRE: 22 16:02:37 -1066.561601* 0.0196 FIRE: 23 16:02:37 -1066.561655* 0.0187 FIRE: 24 16:02:37 -1066.561717* 0.0174 FIRE: 25 16:02:37 -1066.561783* 0.0160 FIRE: 26 16:02:37 -1066.561851* 0.0144 FIRE: 27 16:02:37 -1066.561923* 0.0125 FIRE: 28 16:02:37 -1066.561995* 0.0101 FIRE: 29 16:02:37 -1066.562059* 0.0074 FIRE: 30 16:02:37 -1066.562106* 0.0042 FIRE: 31 16:02:37 -1066.562128* 0.0030 FIRE: 32 16:02:37 -1066.562122* 0.0047 FIRE: 33 16:02:37 -1066.562123* 0.0047 FIRE: 34 16:02:37 -1066.562124* 0.0045 FIRE: 35 16:02:37 -1066.562127* 0.0043 FIRE: 36 16:02:37 -1066.562129* 0.0041 FIRE: 37 16:02:37 -1066.562133* 0.0038 FIRE: 38 16:02:37 -1066.562136* 0.0034 FIRE: 39 16:02:37 -1066.562140* 0.0030 FIRE: 40 16:02:37 -1066.562144* 0.0025 FIRE: 41 16:02:37 -1066.562148* 0.0020 FIRE: 42 16:02:37 -1066.562153* 0.0014 FIRE: 43 16:02:37 -1066.562156* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695519 Iterations: 524 Function evaluations: 898 Current VFE: 1.6955190983733246 Energy of Supercell: -1072.552420890855 Unrelaxed Cell Volume: 2935.404227449926 Current Relaxed Cell Volume: 2930.4240356731525 Current Relaxation Volume: 4.980191776773609 Current Cell: [[ 1.43101267e+01 0.00000000e+00 0.00000000e+00] [ 4.22460625e-07 1.43101270e+01 0.00000000e+00] [-3.02559874e-07 -1.02633021e-07 1.43101274e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:45 -1066.566692* 0.0034 FIRE: 1 16:02:45 -1066.566694* 0.0032 FIRE: 2 16:02:45 -1066.566697* 0.0028 FIRE: 3 16:02:45 -1066.566701* 0.0023 FIRE: 4 16:02:45 -1066.566705* 0.0017 FIRE: 5 16:02:45 -1066.566709* 0.0011 FIRE: 6 16:02:45 -1066.566712* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695499 Iterations: 146 Function evaluations: 321 Current VFE: 1.6954992276698704 Energy of Supercell: -1072.552420890855 Unrelaxed Cell Volume: 2935.404227449926 Current Relaxed Cell Volume: 2930.4144100770663 Current Relaxation Volume: 4.989817372859761 Current Cell: [[ 1.43101114e+01 0.00000000e+00 0.00000000e+00] [ 4.37978821e-07 1.43101113e+01 0.00000000e+00] [-3.10244779e-07 -1.00524298e-07 1.43101114e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:48 -1066.566712* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695499 Iterations: 120 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:51 -1066.566712* 0.0010 FIRE: 1 16:02:51 -1066.566712* 0.0009 FIRE: 2 16:02:51 -1066.566713* 0.0008 FIRE: 3 16:02:51 -1066.566714* 0.0007 FIRE: 4 16:02:51 -1066.566714* 0.0006 FIRE: 5 16:02:51 -1066.566715* 0.0006 FIRE: 6 16:02:51 -1066.566716* 0.0005 FIRE: 7 16:02:51 -1066.566716* 0.0004 FIRE: 8 16:02:51 -1066.566716* 0.0003 FIRE: 9 16:02:51 -1066.566717* 0.0001 FIRE: 10 16:02:51 -1066.566717* 0.0001 FIRE: 11 16:02:51 -1066.566717* 0.0001 FIRE: 12 16:02:51 -1066.566717* 0.0001 FIRE: 13 16:02:51 -1066.566717* 0.0001 FIRE: 14 16:02:51 -1066.566717* 0.0001 FIRE: 15 16:02:51 -1066.566717* 0.0001 FIRE: 16 16:02:51 -1066.566717* 0.0000 FIRE: 17 16:02:51 -1066.566717* 0.0000 FIRE: 18 16:02:51 -1066.566717* 0.0000 FIRE: 19 16:02:51 -1066.566717* 0.0000 FIRE: 20 16:02:51 -1066.566717* 0.0000 Optimization terminated successfully. Current function value: 1.695495 Iterations: 190 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6954946161570206 Vacancy Formation Energy (unrelaxed): 1.9832421914636598 Unrelaxed Cell Volume: 2935.404227449926 Relaxed Cell Volume: 2930.4144100770663 Relaxation Volume: 4.989817372859761 Relaxed Cell Vector: [14.310105611958697, 4.3172335799258556e-07, 14.310105759015492, -3.16437052255225e-07, -1.0221708447068309e-07, 14.310105693644978] Unrelaxed Cell Vector: [14.318229034543036, 0.0, 14.318229034543036, 0.0, 0.0, 14.318229034543036] Relaxed Cell: [[ 1.43101056e+01 0.00000000e+00 0.00000000e+00] [ 4.31723358e-07 1.43101058e+01 0.00000000e+00] [-3.16437052e-07 -1.02217084e-07 1.43101057e+01]] Unrelaxed Cell: [[14.31822903 0. 0. ] [ 0. 14.31822903 0. ] [ 0. 0. 14.31822903]] Supercell Size: 6 Unrelaxed Cell: [[17.18187484 0. 0. ] [ 0. 17.18187484 0. ] [ 0. 0. 17.18187484]] Unrelaxed Cell Vector: [17.18187484145164, 0.0, 17.18187484145164, 0.0, 0.0, 17.18187484145164] Unrelaxed Cell Energy: -1853.3705832993671 Energy of Unrelaxed Cell With Vacancy: -1853.3705832993671 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:55 -1847.097131* 0.4996 FIRE: 1 16:02:55 -1847.122273* 0.4700 FIRE: 2 16:02:55 -1847.167078* 0.4131 FIRE: 3 16:02:55 -1847.222106* 0.3338 FIRE: 4 16:02:55 -1847.276549* 0.2390 FIRE: 5 16:02:55 -1847.321117* 0.1378 FIRE: 6 16:02:55 -1847.350337* 0.0976 FIRE: 7 16:02:55 -1847.363544* 0.0709 FIRE: 8 16:02:55 -1847.363495* 0.1061 FIRE: 9 16:02:55 -1847.364132* 0.1039 FIRE: 10 16:02:55 -1847.365357* 0.0997 FIRE: 11 16:02:55 -1847.367076* 0.0935 FIRE: 12 16:02:55 -1847.369158* 0.0854 FIRE: 13 16:02:55 -1847.371449* 0.0755 FIRE: 14 16:02:55 -1847.373778* 0.0641 FIRE: 15 16:02:55 -1847.375983* 0.0513 FIRE: 16 16:02:55 -1847.378098* 0.0360 FIRE: 17 16:02:55 -1847.379867* 0.0182 FIRE: 18 16:02:55 -1847.381013* 0.0096 FIRE: 19 16:02:55 -1847.381362* 0.0205 FIRE: 20 16:02:55 -1847.381382* 0.0203 FIRE: 21 16:02:55 -1847.381422* 0.0198 FIRE: 22 16:02:55 -1847.381479* 0.0191 FIRE: 23 16:02:55 -1847.381551* 0.0182 FIRE: 24 16:02:55 -1847.381634* 0.0170 FIRE: 25 16:02:55 -1847.381725* 0.0157 FIRE: 26 16:02:55 -1847.381819* 0.0142 FIRE: 27 16:02:55 -1847.381923* 0.0123 FIRE: 28 16:02:55 -1847.382031* 0.0101 FIRE: 29 16:02:55 -1847.382137* 0.0076 FIRE: 30 16:02:55 -1847.382232* 0.0048 FIRE: 31 16:02:55 -1847.382309* 0.0049 FIRE: 32 16:02:55 -1847.382366* 0.0055 FIRE: 33 16:02:55 -1847.382407* 0.0063 FIRE: 34 16:02:55 -1847.382442* 0.0063 FIRE: 35 16:02:55 -1847.382477* 0.0063 FIRE: 36 16:02:55 -1847.382511* 0.0060 FIRE: 37 16:02:55 -1847.382531* 0.0044 FIRE: 38 16:02:55 -1847.382534* 0.0043 FIRE: 39 16:02:56 -1847.382539* 0.0041 FIRE: 40 16:02:56 -1847.382546* 0.0038 FIRE: 41 16:02:56 -1847.382554* 0.0034 FIRE: 42 16:02:56 -1847.382563* 0.0029 FIRE: 43 16:02:56 -1847.382572* 0.0023 FIRE: 44 16:02:56 -1847.382580* 0.0017 FIRE: 45 16:02:56 -1847.382586* 0.0010 FIRE: 46 16:02:56 -1847.382591* 0.0006 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695140 Iterations: 404 Function evaluations: 714 Current VFE: 1.69514011446131 Energy of Supercell: -1853.3705832993671 Unrelaxed Cell Volume: 5072.378505033476 Current Relaxed Cell Volume: 5067.387711862207 Current Relaxation Volume: 4.990793171269615 Current Cell: [[1.71762385e+01 0.00000000e+00 0.00000000e+00] [1.08798147e-05 1.71762390e+01 0.00000000e+00] [3.40811438e-05 2.90668304e-05 1.71762359e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:05 -1847.385234* 0.0018 FIRE: 1 16:03:05 -1847.385234* 0.0016 FIRE: 2 16:03:05 -1847.385236* 0.0014 FIRE: 3 16:03:05 -1847.385237* 0.0010 FIRE: 4 16:03:05 -1847.385239* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695135 Iterations: 352 Function evaluations: 633 Current VFE: 1.6951350717224614 Energy of Supercell: -1853.3705832993671 Unrelaxed Cell Volume: 5072.378505033476 Current Relaxed Cell Volume: 5067.384981388328 Current Relaxation Volume: 4.993523645148343 Current Cell: [[ 1.71762346e+01 0.00000000e+00 0.00000000e+00] [-2.82994724e-08 1.71762348e+01 0.00000000e+00] [-2.28224568e-07 5.21349425e-08 1.71762348e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:13 -1847.385239* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695135 Iterations: 109 Function evaluations: 254 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:16 -1847.385239* 0.0006 FIRE: 1 16:03:16 -1847.385239* 0.0005 FIRE: 2 16:03:16 -1847.385239* 0.0005 FIRE: 3 16:03:16 -1847.385240* 0.0004 FIRE: 4 16:03:16 -1847.385240* 0.0003 FIRE: 5 16:03:16 -1847.385241* 0.0002 FIRE: 6 16:03:16 -1847.385241* 0.0001 FIRE: 7 16:03:16 -1847.385241* 0.0001 FIRE: 8 16:03:16 -1847.385241* 0.0002 FIRE: 9 16:03:16 -1847.385241* 0.0002 FIRE: 10 16:03:16 -1847.385241* 0.0002 FIRE: 11 16:03:16 -1847.385241* 0.0002 FIRE: 12 16:03:16 -1847.385241* 0.0002 FIRE: 13 16:03:16 -1847.385241* 0.0002 FIRE: 14 16:03:16 -1847.385241* 0.0002 FIRE: 15 16:03:16 -1847.385241* 0.0001 FIRE: 16 16:03:16 -1847.385241* 0.0001 FIRE: 17 16:03:16 -1847.385241* 0.0001 FIRE: 18 16:03:16 -1847.385241* 0.0001 FIRE: 19 16:03:16 -1847.385241* 0.0000 FIRE: 20 16:03:16 -1847.385241* 0.0000 Optimization terminated successfully. Current function value: 1.695132 Iterations: 181 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6951323411014982 Vacancy Formation Energy (unrelaxed): 1.9832421914636598 Unrelaxed Cell Volume: 5072.378505033476 Relaxed Cell Volume: 5067.384981388328 Relaxation Volume: 4.993523645148343 Relaxed Cell Vector: [17.17623336777504, -2.8899544703991424e-08, 17.17623388347952, -2.3066375055981016e-07, 5.200782618029434e-08, 17.17623323689488] Unrelaxed Cell Vector: [17.18187484145164, 0.0, 17.18187484145164, 0.0, 0.0, 17.18187484145164] Relaxed Cell: [[ 1.71762334e+01 0.00000000e+00 0.00000000e+00] [-2.88995447e-08 1.71762339e+01 0.00000000e+00] [-2.30663751e-07 5.20078262e-08 1.71762332e+01]] Unrelaxed Cell: [[17.18187484 0. 0. ] [ 0. 17.18187484 0. ] [ 0. 0. 17.18187484]] Supercell Size: 7 Unrelaxed Cell: [[20.04552065 0. 0. ] [ 0. 20.04552065 0. ] [ 0. 0. 20.04552065]] Unrelaxed Cell Vector: [20.04552064836025, 0.0, 20.04552064836025, 0.0, 0.0, 20.04552064836025] Unrelaxed Cell Energy: -2943.0838429242735 Energy of Unrelaxed Cell With Vacancy: -2943.0838429242735 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:22 -2936.810391* 0.4996 FIRE: 1 16:03:22 -2936.835533* 0.4700 FIRE: 2 16:03:22 -2936.880338* 0.4131 FIRE: 3 16:03:22 -2936.935366* 0.3338 FIRE: 4 16:03:22 -2936.989809* 0.2390 FIRE: 5 16:03:22 -2937.034377* 0.1378 FIRE: 6 16:03:22 -2937.063597* 0.0976 FIRE: 7 16:03:22 -2937.076804* 0.0709 FIRE: 8 16:03:22 -2937.076761* 0.1061 FIRE: 9 16:03:22 -2937.077398* 0.1039 FIRE: 10 16:03:22 -2937.078625* 0.0997 FIRE: 11 16:03:22 -2937.080346* 0.0935 FIRE: 12 16:03:22 -2937.082433* 0.0854 FIRE: 13 16:03:22 -2937.084729* 0.0755 FIRE: 14 16:03:22 -2937.087066* 0.0641 FIRE: 15 16:03:22 -2937.089282* 0.0513 FIRE: 16 16:03:22 -2937.091416* 0.0360 FIRE: 17 16:03:22 -2937.093215* 0.0182 FIRE: 18 16:03:22 -2937.094416* 0.0096 FIRE: 19 16:03:22 -2937.094860* 0.0204 FIRE: 20 16:03:22 -2937.094884* 0.0202 FIRE: 21 16:03:22 -2937.094930* 0.0197 FIRE: 22 16:03:22 -2937.094996* 0.0190 FIRE: 23 16:03:22 -2937.095080* 0.0181 FIRE: 24 16:03:22 -2937.095179* 0.0169 FIRE: 25 16:03:22 -2937.095288* 0.0156 FIRE: 26 16:03:22 -2937.095403* 0.0141 FIRE: 27 16:03:22 -2937.095532* 0.0123 FIRE: 28 16:03:22 -2937.095673* 0.0102 FIRE: 29 16:03:22 -2937.095817* 0.0077 FIRE: 30 16:03:22 -2937.095959* 0.0050 FIRE: 31 16:03:22 -2937.096092* 0.0053 FIRE: 32 16:03:22 -2937.096211* 0.0058 FIRE: 33 16:03:22 -2937.096320* 0.0065 FIRE: 34 16:03:22 -2937.096426* 0.0065 FIRE: 35 16:03:22 -2937.096532* 0.0058 FIRE: 36 16:03:22 -2937.096633* 0.0053 FIRE: 37 16:03:22 -2937.096704* 0.0034 FIRE: 38 16:03:22 -2937.096716* 0.0025 FIRE: 39 16:03:22 -2937.096718* 0.0023 FIRE: 40 16:03:22 -2937.096721* 0.0021 FIRE: 41 16:03:22 -2937.096726* 0.0017 FIRE: 42 16:03:23 -2937.096731* 0.0012 FIRE: 43 16:03:23 -2937.096737* 0.0010 FIRE: 44 16:03:23 -2937.096743* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695223 Iterations: 507 Function evaluations: 857 Current VFE: 1.6952227859233062 Energy of Supercell: -2943.0838429242735 Unrelaxed Cell Volume: 8054.749200122605 Current Relaxed Cell Volume: 8049.755615724498 Current Relaxation Volume: 4.993584398106577 Current Cell: [[2.00413777e+01 0.00000000e+00 0.00000000e+00] [4.42032240e-07 2.00413771e+01 0.00000000e+00] [8.79511836e-08 2.50770148e-07 2.00413772e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:38 -2937.098410* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695223 Iterations: 104 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:43 -2937.098410* 0.0010 FIRE: 1 16:03:43 -2937.098412* 0.0009 FIRE: 2 16:03:43 -2937.098414* 0.0009 FIRE: 3 16:03:43 -2937.098418* 0.0008 FIRE: 4 16:03:43 -2937.098421* 0.0007 FIRE: 5 16:03:43 -2937.098424* 0.0005 FIRE: 6 16:03:43 -2937.098427* 0.0005 FIRE: 7 16:03:43 -2937.098429* 0.0004 FIRE: 8 16:03:43 -2937.098431* 0.0004 FIRE: 9 16:03:43 -2937.098432* 0.0003 FIRE: 10 16:03:43 -2937.098432* 0.0003 FIRE: 11 16:03:43 -2937.098432* 0.0003 FIRE: 12 16:03:43 -2937.098432* 0.0003 FIRE: 13 16:03:43 -2937.098432* 0.0003 FIRE: 14 16:03:43 -2937.098432* 0.0003 FIRE: 15 16:03:43 -2937.098432* 0.0002 FIRE: 16 16:03:43 -2937.098432* 0.0002 FIRE: 17 16:03:43 -2937.098432* 0.0002 FIRE: 18 16:03:43 -2937.098432* 0.0001 FIRE: 19 16:03:43 -2937.098432* 0.0001 FIRE: 20 16:03:43 -2937.098432* 0.0001 Optimization terminated successfully. Current function value: 1.695201 Iterations: 150 Function evaluations: 382 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6952007638392388 Vacancy Formation Energy (unrelaxed): 1.9832421914620681 Unrelaxed Cell Volume: 8054.749200122605 Relaxed Cell Volume: 8049.755615724498 Relaxation Volume: 4.993584398106577 Relaxed Cell Vector: [20.041377682355563, 4.542392217185932e-07, 20.041376794983506, 9.00185842261509e-08, 2.4743301201545645e-07, 20.04137648277767] Unrelaxed Cell Vector: [20.04552064836025, 0.0, 20.04552064836025, 0.0, 0.0, 20.04552064836025] Relaxed Cell: [[2.00413777e+01 0.00000000e+00 0.00000000e+00] [4.54239222e-07 2.00413768e+01 0.00000000e+00] [9.00185842e-08 2.47433012e-07 2.00413765e+01]] Unrelaxed Cell: [[20.04552065 0. 0. ] [ 0. 20.04552065 0. ] [ 0. 0. 20.04552065]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9832421914636598, 1.9832421914636598, 1.9832421914620681] Formation Energy By Size: [1.6954946161570206, 1.6951323411014982, 1.6952007638392388] Relaxation Volume By Size: [4.989817372859761, 4.993523645148343, 4.993584398106577] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.98324219 1.98324219] Fitting Results: (array([ 1.98324219e+00, -9.31689339e-14]), 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: [1.69549462 1.69513234] Fitting Results: (array([1.69463471, 0.1074882 ]), 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: [4.98981737 4.99352365] Fitting Results: (array([ 4.99861468, -1.09966321]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.98324219 1.98324219] Fitting Results: (array([1.98324219e+00, 9.28401814e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.69513234 1.69520076] Fitting Results: (array([ 1.69531714, -0.03991578]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.99352365 4.9935844 ] Fitting Results: (array([ 4.99368773, -0.03544146]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.98324219 1.98324219 1.98324219] Fitting Results: (array([1.98324219e+00, 2.69492316e-10]), array([7.16746086e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.69549462 1.69513234 1.69520076] Fitting Results: (array([1.69494064, 0.06470214]), array([1.80632199e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.98981737 4.99352365 4.9935844 ] Fitting Results: (array([ 4.99640594, -0.79075795]), array([9.41544828e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.98324219 1.98324219 1.98324219] Fitting Results: (array([ 1.98324219e+00, 5.90844531e-09, -2.40389349e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.69549462 1.69513234 1.69520076] Fitting Results: (array([ 1.69603258, -0.8304841 , 3.81619133]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.98981737 4.99352365 4.9935844 ] Fitting Results: (array([ 4.98852237, 5.67227412, -27.5519954 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.98324219 1.98324219 1.98324219] Fitting Results: (array([ 1.98324219e+00, 3.20021612e-09, -5.63534268e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.69549462 1.69513234 1.69520076] Fitting Results: (array([ 1.69583627, -0.40055154, 8.94613092]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.98981737 4.99352365 4.9935844 ] Fitting Results: (array([ 4.98993973, 2.56826312, -64.58894133]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.98324219 1.98324219 1.98324219] Fitting Results: (array([ 1.98324219e+00, 2.30636347e-09, -1.82617307e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.69549462 1.69513234 1.69520076] Fitting Results: (array([ 1.69570844, -0.25865204, 28.99057658]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.98981737 4.99352365 4.9935844 ] Fitting Results: (array([ 4.99086264, 1.54378243, -209.30508012]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.9832421914636604, 1.9832421914593614], [1.9832421914617333], [1.9832421914548535], [1.9832421914560907], [1.983242191456897]] Formation Energy Fits By Size: [[1.6946347105307265, 1.6953171363695694], [1.6949406403772085], [1.696032582813518], [1.6958362665764677], [1.6957084355890901]] Relaxation Volume Fits By Size: [[4.998614678511781, 4.99368772597255], [4.996405937652106], [4.988522372504003], [4.98993972912735], [4.9908626385074]] [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" 1.9832421914593614 "source-unit" "eV" "source-std-uncert-value" 2.2022084067430575e-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" [ "bcc" ] } "host-a" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645806908607 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.290209683563249 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645806908607 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.6953171363695694 "source-unit" "eV" "source-std-uncert-value" 0.0007157852934683287 } "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" [ "bcc" ] } "host-a" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645806908607 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.290209683563249 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645806908607 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.99368772597255 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005183851325415582 } "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" [ "bcc" ] } "host-a" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645806908607 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]