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_KimLee_2006_PtFe__MO_343168101490_002 [2.863645777106285] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.31822889 0. 0. ] [ 0. 14.31822889 0. ] [ 0. 0. 14.31822889]] Unrelaxed Cell Vector: [14.318228885531425, 0.0, 14.318228885531425, 0.0, 0.0, 14.318228885531425] Unrelaxed Cell Energy: -1072.5524209506782 Energy of Unrelaxed Cell With Vacancy: -1072.5524209506782 ========== 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 -1066.548720* 0.0936 FIRE: 12 16:02:37 -1066.550758* 0.0854 FIRE: 13 16:02:37 -1066.552987* 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 -1066.562149* 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: 375 Function evaluations: 665 Current VFE: 1.6955191700271826 Energy of Supercell: -1072.5524209506782 Unrelaxed Cell Volume: 2935.4041358025643 Current Relaxed Cell Volume: 2930.4240014784273 Current Relaxation Volume: 4.980134324136998 Current Cell: [[1.43101271e+01 0.00000000e+00 0.00000000e+00] [5.44525673e-06 1.43101270e+01 0.00000000e+00] [8.92998878e-08 5.58990041e-06 1.43101269e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:42 -1066.566692* 0.0034 FIRE: 1 16:02:42 -1066.566694* 0.0032 FIRE: 2 16:02:42 -1066.566697* 0.0028 FIRE: 3 16:02:42 -1066.566701* 0.0023 FIRE: 4 16:02:42 -1066.566705* 0.0017 FIRE: 5 16:02:42 -1066.566709* 0.0011 FIRE: 6 16:02:42 -1066.566712* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695499 Iterations: 149 Function evaluations: 327 Current VFE: 1.69549930003609 Energy of Supercell: -1072.5524209506782 Unrelaxed Cell Volume: 2935.4041358025643 Current Relaxed Cell Volume: 2930.4144511673467 Current Relaxation Volume: 4.9896846352176 Current Cell: [[1.43101119e+01 0.00000000e+00 0.00000000e+00] [5.48834683e-06 1.43101112e+01 0.00000000e+00] [9.13513858e-08 5.53998299e-06 1.43101113e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:45 -1066.566712* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695499 Iterations: 206 Function evaluations: 422 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:49 -1066.566712* 0.0010 FIRE: 1 16:02:49 -1066.566712* 0.0009 FIRE: 2 16:02:49 -1066.566713* 0.0008 FIRE: 3 16:02:49 -1066.566714* 0.0007 FIRE: 4 16:02:49 -1066.566714* 0.0006 FIRE: 5 16:02:49 -1066.566715* 0.0006 FIRE: 6 16:02:49 -1066.566716* 0.0005 FIRE: 7 16:02:49 -1066.566716* 0.0004 FIRE: 8 16:02:49 -1066.566716* 0.0003 FIRE: 9 16:02:49 -1066.566717* 0.0001 FIRE: 10 16:02:49 -1066.566717* 0.0001 FIRE: 11 16:02:49 -1066.566717* 0.0001 FIRE: 12 16:02:49 -1066.566717* 0.0001 FIRE: 13 16:02:49 -1066.566717* 0.0001 FIRE: 14 16:02:49 -1066.566717* 0.0001 FIRE: 15 16:02:49 -1066.566717* 0.0001 FIRE: 16 16:02:49 -1066.566717* 0.0000 FIRE: 17 16:02:49 -1066.566717* 0.0000 FIRE: 18 16:02:49 -1066.566717* 0.0000 FIRE: 19 16:02:49 -1066.566717* 0.0000 FIRE: 20 16:02:49 -1066.566717* 0.0000 Optimization terminated successfully. Current function value: 1.695495 Iterations: 190 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6954946885648496 Vacancy Formation Energy (unrelaxed): 1.9832420902878312 Unrelaxed Cell Volume: 2935.4041358025643 Relaxed Cell Volume: 2930.4144511673467 Relaxation Volume: 4.9896846352176 Relaxed Cell Vector: [14.310105412399503, 5.385051536619361e-06, 14.31010557361797, 9.46238543520964e-08, 5.559104878949586e-06, 14.310105736505562] Unrelaxed Cell Vector: [14.318228885531425, 0.0, 14.318228885531425, 0.0, 0.0, 14.318228885531425] Relaxed Cell: [[1.43101054e+01 0.00000000e+00 0.00000000e+00] [5.38505154e-06 1.43101056e+01 0.00000000e+00] [9.46238544e-08 5.55910488e-06 1.43101057e+01]] Unrelaxed Cell: [[14.31822889 0. 0. ] [ 0. 14.31822889 0. ] [ 0. 0. 14.31822889]] Supercell Size: 6 Unrelaxed Cell: [[17.18187466 0. 0. ] [ 0. 17.18187466 0. ] [ 0. 0. 17.18187466]] Unrelaxed Cell Vector: [17.18187466263771, 0.0, 17.18187466263771, 0.0, 0.0, 17.18187466263771] Unrelaxed Cell Energy: -1853.370583402782 Energy of Unrelaxed Cell With Vacancy: -1853.370583402782 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:52 -1847.097132* 0.4996 FIRE: 1 16:02:52 -1847.122273* 0.4700 FIRE: 2 16:02:52 -1847.167078* 0.4131 FIRE: 3 16:02:52 -1847.222106* 0.3338 FIRE: 4 16:02:52 -1847.276549* 0.2390 FIRE: 5 16:02:52 -1847.321117* 0.1378 FIRE: 6 16:02:52 -1847.350337* 0.0976 FIRE: 7 16:02:52 -1847.363544* 0.0709 FIRE: 8 16:02:52 -1847.363495* 0.1061 FIRE: 9 16:02:52 -1847.364132* 0.1039 FIRE: 10 16:02:52 -1847.365357* 0.0997 FIRE: 11 16:02:52 -1847.367076* 0.0935 FIRE: 12 16:02:52 -1847.369159* 0.0854 FIRE: 13 16:02:52 -1847.371449* 0.0755 FIRE: 14 16:02:52 -1847.373779* 0.0641 FIRE: 15 16:02:52 -1847.375983* 0.0513 FIRE: 16 16:02:52 -1847.378098* 0.0360 FIRE: 17 16:02:52 -1847.379867* 0.0182 FIRE: 18 16:02:52 -1847.381013* 0.0096 FIRE: 19 16:02:52 -1847.381362* 0.0205 FIRE: 20 16:02:52 -1847.381382* 0.0203 FIRE: 21 16:02:53 -1847.381422* 0.0198 FIRE: 22 16:02:53 -1847.381479* 0.0191 FIRE: 23 16:02:53 -1847.381551* 0.0182 FIRE: 24 16:02:53 -1847.381634* 0.0170 FIRE: 25 16:02:53 -1847.381725* 0.0157 FIRE: 26 16:02:53 -1847.381819* 0.0142 FIRE: 27 16:02:53 -1847.381923* 0.0123 FIRE: 28 16:02:53 -1847.382031* 0.0101 FIRE: 29 16:02:53 -1847.382137* 0.0076 FIRE: 30 16:02:53 -1847.382232* 0.0048 FIRE: 31 16:02:53 -1847.382309* 0.0049 FIRE: 32 16:02:53 -1847.382366* 0.0055 FIRE: 33 16:02:53 -1847.382407* 0.0063 FIRE: 34 16:02:53 -1847.382442* 0.0063 FIRE: 35 16:02:53 -1847.382477* 0.0063 FIRE: 36 16:02:53 -1847.382511* 0.0060 FIRE: 37 16:02:53 -1847.382531* 0.0044 FIRE: 38 16:02:53 -1847.382534* 0.0043 FIRE: 39 16:02:53 -1847.382539* 0.0041 FIRE: 40 16:02:53 -1847.382546* 0.0038 FIRE: 41 16:02:53 -1847.382554* 0.0034 FIRE: 42 16:02:53 -1847.382563* 0.0029 FIRE: 43 16:02:53 -1847.382572* 0.0023 FIRE: 44 16:02:53 -1847.382580* 0.0017 FIRE: 45 16:02:53 -1847.382587* 0.0010 FIRE: 46 16:02:53 -1847.382591* 0.0006 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695140 Iterations: 372 Function evaluations: 680 Current VFE: 1.6951402155607411 Energy of Supercell: -1853.370583402782 Unrelaxed Cell Volume: 5072.378346666835 Current Relaxed Cell Volume: 5067.387677475169 Current Relaxation Volume: 4.990669191665802 Current Cell: [[1.71762377e+01 0.00000000e+00 0.00000000e+00] [2.07357764e-05 1.71762372e+01 0.00000000e+00] [3.12476795e-05 4.16120246e-05 1.71762385e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:01 -1847.385234* 0.0018 FIRE: 1 16:03:01 -1847.385234* 0.0016 FIRE: 2 16:03:02 -1847.385236* 0.0014 FIRE: 3 16:03:02 -1847.385237* 0.0010 FIRE: 4 16:03:02 -1847.385239* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695135 Iterations: 331 Function evaluations: 599 Current VFE: 1.6951351663290097 Energy of Supercell: -1853.370583402782 Unrelaxed Cell Volume: 5072.378346666835 Current Relaxed Cell Volume: 5067.384968781975 Current Relaxation Volume: 4.99337788485991 Current Cell: [[ 1.71762348e+01 0.00000000e+00 0.00000000e+00] [ 7.63668503e-08 1.71762344e+01 0.00000000e+00] [ 4.46374927e-08 -1.35890542e-07 1.71762349e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:09 -1847.385239* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695135 Iterations: 112 Function evaluations: 269 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:13 -1847.385239* 0.0006 FIRE: 1 16:03:13 -1847.385239* 0.0005 FIRE: 2 16:03:13 -1847.385239* 0.0005 FIRE: 3 16:03:13 -1847.385240* 0.0004 FIRE: 4 16:03:13 -1847.385240* 0.0003 FIRE: 5 16:03:13 -1847.385241* 0.0002 FIRE: 6 16:03:13 -1847.385241* 0.0001 FIRE: 7 16:03:13 -1847.385241* 0.0001 FIRE: 8 16:03:13 -1847.385241* 0.0002 FIRE: 9 16:03:13 -1847.385241* 0.0002 FIRE: 10 16:03:13 -1847.385241* 0.0002 FIRE: 11 16:03:13 -1847.385241* 0.0002 FIRE: 12 16:03:13 -1847.385241* 0.0002 FIRE: 13 16:03:13 -1847.385241* 0.0002 FIRE: 14 16:03:13 -1847.385241* 0.0002 FIRE: 15 16:03:13 -1847.385241* 0.0001 FIRE: 16 16:03:13 -1847.385241* 0.0001 FIRE: 17 16:03:13 -1847.385241* 0.0001 FIRE: 18 16:03:13 -1847.385241* 0.0001 FIRE: 19 16:03:13 -1847.385241* 0.0000 FIRE: 20 16:03:13 -1847.385241* 0.0000 Optimization terminated successfully. Current function value: 1.695132 Iterations: 165 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6951324357894464 Vacancy Formation Energy (unrelaxed): 1.9832420902894228 Unrelaxed Cell Volume: 5072.378346666835 Relaxed Cell Volume: 5067.384968781975 Relaxation Volume: 4.99337788485991 Relaxed Cell Vector: [17.176234074300417, 7.624656662615073e-08, 17.176233670581873, 4.566873697105164e-08, -1.3621640495006057e-07, 17.176233617295274] Unrelaxed Cell Vector: [17.18187466263771, 0.0, 17.18187466263771, 0.0, 0.0, 17.18187466263771] Relaxed Cell: [[ 1.71762341e+01 0.00000000e+00 0.00000000e+00] [ 7.62465666e-08 1.71762337e+01 0.00000000e+00] [ 4.56687370e-08 -1.36216405e-07 1.71762336e+01]] Unrelaxed Cell: [[17.18187466 0. 0. ] [ 0. 17.18187466 0. ] [ 0. 0. 17.18187466]] Supercell Size: 7 Unrelaxed Cell: [[20.04552044 0. 0. ] [ 0. 20.04552044 0. ] [ 0. 0. 20.04552044]] Unrelaxed Cell Vector: [20.045520439743996, 0.0, 20.045520439743996, 0.0, 0.0, 20.045520439743996] Unrelaxed Cell Energy: -2943.0838430886265 Energy of Unrelaxed Cell With Vacancy: -2943.0838430886265 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:18 -2936.810391* 0.4996 FIRE: 1 16:03:18 -2936.835533* 0.4700 FIRE: 2 16:03:18 -2936.880338* 0.4131 FIRE: 3 16:03:18 -2936.935366* 0.3338 FIRE: 4 16:03:18 -2936.989809* 0.2390 FIRE: 5 16:03:18 -2937.034377* 0.1378 FIRE: 6 16:03:18 -2937.063597* 0.0976 FIRE: 7 16:03:18 -2937.076804* 0.0709 FIRE: 8 16:03:18 -2937.076761* 0.1061 FIRE: 9 16:03:18 -2937.077399* 0.1039 FIRE: 10 16:03:18 -2937.078625* 0.0997 FIRE: 11 16:03:18 -2937.080347* 0.0935 FIRE: 12 16:03:18 -2937.082433* 0.0854 FIRE: 13 16:03:18 -2937.084729* 0.0755 FIRE: 14 16:03:18 -2937.087067* 0.0641 FIRE: 15 16:03:18 -2937.089283* 0.0513 FIRE: 16 16:03:18 -2937.091416* 0.0360 FIRE: 17 16:03:18 -2937.093216* 0.0182 FIRE: 18 16:03:18 -2937.094416* 0.0096 FIRE: 19 16:03:18 -2937.094861* 0.0204 FIRE: 20 16:03:18 -2937.094884* 0.0202 FIRE: 21 16:03:18 -2937.094930* 0.0197 FIRE: 22 16:03:18 -2937.094997* 0.0190 FIRE: 23 16:03:18 -2937.095081* 0.0181 FIRE: 24 16:03:19 -2937.095179* 0.0169 FIRE: 25 16:03:19 -2937.095288* 0.0156 FIRE: 26 16:03:19 -2937.095403* 0.0141 FIRE: 27 16:03:19 -2937.095533* 0.0123 FIRE: 28 16:03:19 -2937.095673* 0.0102 FIRE: 29 16:03:19 -2937.095818* 0.0077 FIRE: 30 16:03:19 -2937.095960* 0.0050 FIRE: 31 16:03:19 -2937.096092* 0.0053 FIRE: 32 16:03:19 -2937.096211* 0.0058 FIRE: 33 16:03:19 -2937.096321* 0.0065 FIRE: 34 16:03:19 -2937.096426* 0.0065 FIRE: 35 16:03:19 -2937.096533* 0.0058 FIRE: 36 16:03:19 -2937.096633* 0.0053 FIRE: 37 16:03:19 -2937.096705* 0.0034 FIRE: 38 16:03:19 -2937.096716* 0.0025 FIRE: 39 16:03:19 -2937.096718* 0.0023 FIRE: 40 16:03:19 -2937.096721* 0.0021 FIRE: 41 16:03:19 -2937.096726* 0.0017 FIRE: 42 16:03:19 -2937.096732* 0.0012 FIRE: 43 16:03:19 -2937.096737* 0.0010 FIRE: 44 16:03:19 -2937.096743* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695223 Iterations: 459 Function evaluations: 798 Current VFE: 1.69522288748567 Energy of Supercell: -2943.0838430886265 Unrelaxed Cell Volume: 8054.748948642244 Current Relaxed Cell Volume: 8049.755656926781 Current Relaxation Volume: 4.993291715462874 Current Cell: [[ 2.00413770e+01 0.00000000e+00 0.00000000e+00] [ 3.14431372e-07 2.00413777e+01 0.00000000e+00] [-5.62167439e-08 4.85470329e-07 2.00413774e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:33 -2937.098411* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695223 Iterations: 92 Function evaluations: 244 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:37 -2937.098411* 0.0010 FIRE: 1 16:03:37 -2937.098412* 0.0009 FIRE: 2 16:03:37 -2937.098414* 0.0009 FIRE: 3 16:03:37 -2937.098418* 0.0008 FIRE: 4 16:03:38 -2937.098421* 0.0007 FIRE: 5 16:03:38 -2937.098424* 0.0005 FIRE: 6 16:03:38 -2937.098427* 0.0005 FIRE: 7 16:03:38 -2937.098429* 0.0004 FIRE: 8 16:03:38 -2937.098431* 0.0004 FIRE: 9 16:03:38 -2937.098432* 0.0003 FIRE: 10 16:03:38 -2937.098432* 0.0003 FIRE: 11 16:03:38 -2937.098432* 0.0003 FIRE: 12 16:03:38 -2937.098432* 0.0003 FIRE: 13 16:03:38 -2937.098432* 0.0003 FIRE: 14 16:03:38 -2937.098432* 0.0003 FIRE: 15 16:03:38 -2937.098432* 0.0002 FIRE: 16 16:03:38 -2937.098432* 0.0002 FIRE: 17 16:03:38 -2937.098432* 0.0002 FIRE: 18 16:03:38 -2937.098432* 0.0001 FIRE: 19 16:03:38 -2937.098433* 0.0001 FIRE: 20 16:03:38 -2937.098433* 0.0001 Optimization terminated successfully. Current function value: 1.695201 Iterations: 163 Function evaluations: 394 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.695200864749495 Vacancy Formation Energy (unrelaxed): 1.983242090288968 Unrelaxed Cell Volume: 8054.748948642244 Relaxed Cell Volume: 8049.755656926781 Relaxation Volume: 4.993291715462874 Relaxed Cell Vector: [20.04137756755285, 3.073012643163719e-07, 20.04137618436331, -5.843432340254404e-08, 4.9807271495921e-07, 20.04137702396805] Unrelaxed Cell Vector: [20.045520439743996, 0.0, 20.045520439743996, 0.0, 0.0, 20.045520439743996] Relaxed Cell: [[ 2.00413776e+01 0.00000000e+00 0.00000000e+00] [ 3.07301264e-07 2.00413762e+01 0.00000000e+00] [-5.84343234e-08 4.98072715e-07 2.00413770e+01]] Unrelaxed Cell: [[20.04552044 0. 0. ] [ 0. 20.04552044 0. ] [ 0. 0. 20.04552044]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9832420902878312, 1.9832420902894228, 1.983242090288968] Formation Energy By Size: [1.6954946885648496, 1.6951324357894464, 1.695200864749495] Relaxation Volume By Size: [4.9896846352176, 4.99337788485991, 4.993291715462874] [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: [1.98324209 1.98324209] Fitting Results: (array([ 1.98324209e+00, -4.72187188e-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: [1.69549469 1.69513244] Fitting Results: (array([1.69463484, 0.10748159]), 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: [4.98968464 4.99337788] Fitting Results: (array([ 4.99845103, -1.09579934]), 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: [1.98324209 1.98324209] Fitting Results: (array([1.98324209e+00, 2.65440851e-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: [1.69513244 1.69520086] Fitting Results: (array([ 1.69531725, -0.03991941]), 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: [4.99337788 4.99329172] Fitting Results: (array([4.99314516, 0.05026865]), 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: [1.98324209 1.98324209 1.98324209] Fitting Results: (array([ 1.98324209e+00, -2.58060647e-10]), array([4.52024483e-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: [1.69549469 1.69513244 1.69520086] Fitting Results: (array([1.69494076, 0.06469639]), array([1.80624894e-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: [4.98968464 4.99337788 4.99329172] Fitting Results: (array([ 4.99607242, -0.76313707]), array([1.09193682e-06]), 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: [1.98324209 1.98324209 1.98324209] Fitting Results: (array([ 1.98324209e+00, 4.22007029e-09, -1.90903344e-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: [1.69549469 1.69513244 1.69520086] Fitting Results: (array([ 1.69603268, -0.83047174, 3.81611416]), 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: [4.98968464 4.99337788 4.99329172] Fitting Results: (array([ 4.98758255, 6.19694827, -29.67094038]), 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: [1.98324209 1.98324209 1.98324209] Fitting Results: (array([ 1.98324209e+00, 2.06935101e-09, -4.47526384e-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: [1.69549469 1.69513244 1.69520086] Fitting Results: (array([ 1.69583637, -0.40054788, 8.94595002]), 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: [4.98968464 4.99337788 4.99329172] Fitting Results: (array([ 4.98910892, 2.85421668, -69.55629165]), 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: [1.98324209 1.98324209 1.98324209] Fitting Results: (array([ 1.98324209e+00, 1.35950484e-09, -1.45024123e-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: [1.69549469 1.69513244 1.69520086] Fitting Results: (array([ 1.69570854, -0.25865125, 28.98999035]), 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: [4.98968464 4.99337788 4.99329172] Fitting Results: (array([ 4.9901028 , 1.75094612, -225.40213382]), 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: [[1.9832420902916095, 1.9832420902881942], [1.9832420902900787], [1.9832420902846153], [1.9832420902855978], [1.983242090286238]] Formation Energy Fits By Size: [[1.694634835823233, 1.6953172478626475], [1.6949407594834653], [1.6960326798394545], [1.6958363675721426], [1.695708539169653]] Relaxation Volume Fits By Size: [[4.998451029972976, 4.993145159637993], [4.996072421185557], [4.987582553641641], [4.989108915099767], [4.990102802794543]] [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" 1.9832420902881942 "source-unit" "eV" "source-std-uncert-value" 2.2022736175131577e-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" 2.863645777106285 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645777106285 "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" 4.290209683802649 "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" 2.863645777106285 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645777106285 "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" 1.6953172478626475 "source-unit" "eV" "source-std-uncert-value" 0.0007157708532391002 } "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" 2.863645777106285 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645777106285 "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" 4.290209683802649 "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" 2.863645777106285 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645777106285 "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" 4.993145159637993 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005590000320734235 } "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" 2.863645777106285 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645777106285 "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" ] } } ]