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_KimJungLee_2009_FeTiC__MO_110119204723_002 [2.863645769655704] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.31822885 0. 0. ] [ 0. 14.31822885 0. ] [ 0. 0. 14.31822885]] Unrelaxed Cell Vector: [14.31822884827852, 0.0, 14.31822884827852, 0.0, 0.0, 14.31822884827852] Unrelaxed Cell Energy: -1072.5524209645832 Energy of Unrelaxed Cell With Vacancy: -1072.5524209645832 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:36 -1066.278969* 0.4996 FIRE: 1 16:02:37 -1066.304111* 0.4700 FIRE: 2 16:02:37 -1066.348917* 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 -1066.532418* 0.0975 FIRE: 7 16:02:37 -1066.547204* 0.0712 FIRE: 8 16:02:37 -1066.547057* 0.1091 FIRE: 9 16:02:37 -1066.547699* 0.1069 FIRE: 10 16:02:37 -1066.548931* 0.1025 FIRE: 11 16:02:37 -1066.550656* 0.0960 FIRE: 12 16:02:37 -1066.552736* 0.0874 FIRE: 13 16:02:37 -1066.555007* 0.0770 FIRE: 14 16:02:37 -1066.557292* 0.0649 FIRE: 15 16:02:37 -1066.559414* 0.0513 FIRE: 16 16:02:37 -1066.561378* 0.0348 FIRE: 17 16:02:37 -1066.562890* 0.0156 FIRE: 18 16:02:37 -1066.563630* 0.0085 FIRE: 19 16:02:37 -1066.563440* 0.0258 FIRE: 20 16:02:37 -1066.563458* 0.0255 FIRE: 21 16:02:37 -1066.563493* 0.0249 FIRE: 22 16:02:37 -1066.563544* 0.0239 FIRE: 23 16:02:37 -1066.563607* 0.0226 FIRE: 24 16:02:37 -1066.563680* 0.0211 FIRE: 25 16:02:37 -1066.563758* 0.0192 FIRE: 26 16:02:37 -1066.563837* 0.0172 FIRE: 27 16:02:37 -1066.563921* 0.0147 FIRE: 28 16:02:37 -1066.564004* 0.0117 FIRE: 29 16:02:37 -1066.564078* 0.0082 FIRE: 30 16:02:37 -1066.564131* 0.0043 FIRE: 31 16:02:37 -1066.564154* 0.0032 FIRE: 32 16:02:37 -1066.564145* 0.0043 FIRE: 33 16:02:37 -1066.564146* 0.0043 FIRE: 34 16:02:37 -1066.564148* 0.0041 FIRE: 35 16:02:37 -1066.564151* 0.0040 FIRE: 36 16:02:37 -1066.564154* 0.0037 FIRE: 37 16:02:37 -1066.564158* 0.0035 FIRE: 38 16:02:37 -1066.564162* 0.0032 FIRE: 39 16:02:37 -1066.564167* 0.0028 FIRE: 40 16:02:37 -1066.564172* 0.0024 FIRE: 41 16:02:37 -1066.564177* 0.0020 FIRE: 42 16:02:37 -1066.564182* 0.0015 FIRE: 43 16:02:37 -1066.564187* 0.0011 FIRE: 44 16:02:37 -1066.564190* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693416 Iterations: 605 Function evaluations: 1012 Current VFE: 1.6934161526230582 Energy of Supercell: -1072.5524209645832 Unrelaxed Cell Volume: 2935.4041128907256 Current Relaxed Cell Volume: 2930.387674673184 Current Relaxation Volume: 5.01643821754169 Current Cell: [[ 1.43100682e+01 0.00000000e+00 0.00000000e+00] [-4.47890132e-07 1.43100681e+01 0.00000000e+00] [-2.74348547e-07 -1.00794954e-08 1.43100672e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:48 -1066.568795* 0.0033 FIRE: 1 16:02:48 -1066.568797* 0.0030 FIRE: 2 16:02:48 -1066.568799* 0.0026 FIRE: 3 16:02:48 -1066.568802* 0.0021 FIRE: 4 16:02:48 -1066.568805* 0.0014 FIRE: 5 16:02:48 -1066.568808* 0.0011 FIRE: 6 16:02:48 -1066.568810* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693401 Iterations: 137 Function evaluations: 314 Current VFE: 1.6934012845936195 Energy of Supercell: -1072.5524209645832 Unrelaxed Cell Volume: 2935.4041128907256 Current Relaxed Cell Volume: 2930.3805504126944 Current Relaxation Volume: 5.023562478031181 Current Cell: [[ 1.43100566e+01 0.00000000e+00 0.00000000e+00] [-4.45582052e-07 1.43100558e+01 0.00000000e+00] [-2.77529313e-07 -1.02821125e-08 1.43100563e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:51 -1066.568810* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693401 Iterations: 120 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:54 -1066.568810* 0.0010 FIRE: 1 16:02:54 -1066.568810* 0.0009 FIRE: 2 16:02:54 -1066.568811* 0.0008 FIRE: 3 16:02:54 -1066.568811* 0.0006 FIRE: 4 16:02:54 -1066.568812* 0.0004 FIRE: 5 16:02:54 -1066.568812* 0.0005 FIRE: 6 16:02:54 -1066.568813* 0.0005 FIRE: 7 16:02:54 -1066.568813* 0.0004 FIRE: 8 16:02:54 -1066.568813* 0.0003 FIRE: 9 16:02:54 -1066.568813* 0.0001 FIRE: 10 16:02:54 -1066.568813* 0.0001 FIRE: 11 16:02:54 -1066.568813* 0.0001 FIRE: 12 16:02:54 -1066.568813* 0.0001 FIRE: 13 16:02:54 -1066.568813* 0.0001 FIRE: 14 16:02:54 -1066.568813* 0.0001 FIRE: 15 16:02:54 -1066.568813* 0.0001 FIRE: 16 16:02:54 -1066.568813* 0.0000 FIRE: 17 16:02:54 -1066.568813* 0.0000 FIRE: 18 16:02:54 -1066.568813* 0.0001 FIRE: 19 16:02:54 -1066.568813* 0.0001 FIRE: 20 16:02:54 -1066.568813* 0.0001 Optimization terminated successfully. Current function value: 1.693398 Iterations: 167 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6933979755592645 Vacancy Formation Energy (unrelaxed): 1.9832420649868254 Unrelaxed Cell Volume: 2935.4041128907256 Relaxed Cell Volume: 2930.3805504126944 Relaxation Volume: 5.023562478031181 Relaxed Cell Vector: [14.310053140068224, -4.586757870400387e-07, 14.31005305828658, -2.742762815844485e-07, -1.0289485469200464e-08, 14.310053034046097] Unrelaxed Cell Vector: [14.31822884827852, 0.0, 14.31822884827852, 0.0, 0.0, 14.31822884827852] Relaxed Cell: [[ 1.43100531e+01 0.00000000e+00 0.00000000e+00] [-4.58675787e-07 1.43100531e+01 0.00000000e+00] [-2.74276282e-07 -1.02894855e-08 1.43100530e+01]] Unrelaxed Cell: [[14.31822885 0. 0. ] [ 0. 14.31822885 0. ] [ 0. 0. 14.31822885]] Supercell Size: 6 Unrelaxed Cell: [[17.18187462 0. 0. ] [ 0. 17.18187462 0. ] [ 0. 0. 17.18187462]] Unrelaxed Cell Vector: [17.181874617934223, 0.0, 17.181874617934223, 0.0, 0.0, 17.181874617934223] Unrelaxed Cell Energy: -1853.37058342677 Energy of Unrelaxed Cell With Vacancy: -1853.37058342677 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:59 -1847.097132* 0.4996 FIRE: 1 16:02:59 -1847.122273* 0.4700 FIRE: 2 16:02:59 -1847.167078* 0.4131 FIRE: 3 16:02:59 -1847.222106* 0.3338 FIRE: 4 16:02:59 -1847.276549* 0.2390 FIRE: 5 16:02:59 -1847.321117* 0.1378 FIRE: 6 16:02:59 -1847.350589* 0.0976 FIRE: 7 16:02:59 -1847.365410* 0.0713 FIRE: 8 16:02:59 -1847.365356* 0.1090 FIRE: 9 16:02:59 -1847.366007* 0.1068 FIRE: 10 16:02:59 -1847.367258* 0.1024 FIRE: 11 16:02:59 -1847.369012* 0.0959 FIRE: 12 16:02:59 -1847.371137* 0.0874 FIRE: 13 16:02:59 -1847.373470* 0.0770 FIRE: 14 16:02:59 -1847.375838* 0.0649 FIRE: 15 16:02:59 -1847.378070* 0.0513 FIRE: 16 16:02:59 -1847.380194* 0.0349 FIRE: 17 16:02:59 -1847.381943* 0.0158 FIRE: 18 16:02:59 -1847.383031* 0.0096 FIRE: 19 16:02:59 -1847.383301* 0.0253 FIRE: 20 16:02:59 -1847.383324* 0.0250 FIRE: 21 16:02:59 -1847.383369* 0.0244 FIRE: 22 16:02:59 -1847.383434* 0.0234 FIRE: 23 16:02:59 -1847.383515* 0.0222 FIRE: 24 16:02:59 -1847.383609* 0.0207 FIRE: 25 16:02:59 -1847.383711* 0.0190 FIRE: 26 16:02:59 -1847.383817* 0.0170 FIRE: 27 16:02:59 -1847.383932* 0.0146 FIRE: 28 16:02:59 -1847.384053* 0.0118 FIRE: 29 16:02:59 -1847.384169* 0.0085 FIRE: 30 16:02:59 -1847.384272* 0.0049 FIRE: 31 16:02:59 -1847.384353* 0.0056 FIRE: 32 16:02:59 -1847.384411* 0.0061 FIRE: 33 16:02:59 -1847.384451* 0.0062 FIRE: 34 16:02:59 -1847.384485* 0.0074 FIRE: 35 16:02:59 -1847.384522* 0.0082 FIRE: 36 16:02:59 -1847.384560* 0.0076 FIRE: 37 16:02:59 -1847.384583* 0.0055 FIRE: 38 16:02:59 -1847.384586* 0.0053 FIRE: 39 16:02:59 -1847.384592* 0.0051 FIRE: 40 16:02:59 -1847.384600* 0.0047 FIRE: 41 16:02:59 -1847.384609* 0.0042 FIRE: 42 16:02:59 -1847.384619* 0.0036 FIRE: 43 16:03:00 -1847.384628* 0.0030 FIRE: 44 16:03:00 -1847.384637* 0.0023 FIRE: 45 16:03:00 -1847.384644* 0.0014 FIRE: 46 16:03:00 -1847.384649* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693044 Iterations: 325 Function evaluations: 597 Current VFE: 1.6930442094158025 Energy of Supercell: -1853.37058342677 Unrelaxed Cell Volume: 5072.378307075169 Current Relaxed Cell Volume: 5067.352805057578 Current Relaxation Volume: 5.025502017590952 Current Cell: [[1.71761986e+01 0.00000000e+00 0.00000000e+00] [2.19691590e-05 1.71761995e+01 0.00000000e+00] [4.20302172e-05 3.96405333e-05 1.71761970e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:10 -1847.387330* 0.0012 FIRE: 1 16:03:10 -1847.387330* 0.0011 FIRE: 2 16:03:10 -1847.387331* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693042 Iterations: 269 Function evaluations: 510 Current VFE: 1.6930424007064175 Energy of Supercell: -1853.37058342677 Unrelaxed Cell Volume: 5072.378307075169 Current Relaxed Cell Volume: 5067.35241509328 Current Relaxation Volume: 5.02589198188889 Current Cell: [[ 1.71761982e+01 0.00000000e+00 0.00000000e+00] [-5.13300048e-08 1.71761980e+01 0.00000000e+00] [-2.14501734e-08 -1.11862261e-07 1.71761975e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:20 -1847.387331* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693042 Iterations: 94 Function evaluations: 247 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:24 -1847.387331* 0.0009 FIRE: 1 16:03:24 -1847.387332* 0.0008 FIRE: 2 16:03:24 -1847.387333* 0.0006 FIRE: 3 16:03:24 -1847.387334* 0.0005 FIRE: 4 16:03:24 -1847.387334* 0.0005 FIRE: 5 16:03:24 -1847.387335* 0.0004 FIRE: 6 16:03:24 -1847.387336* 0.0004 FIRE: 7 16:03:24 -1847.387336* 0.0004 FIRE: 8 16:03:24 -1847.387337* 0.0005 FIRE: 9 16:03:24 -1847.387337* 0.0004 FIRE: 10 16:03:24 -1847.387337* 0.0004 FIRE: 11 16:03:24 -1847.387337* 0.0004 FIRE: 12 16:03:24 -1847.387337* 0.0004 FIRE: 13 16:03:24 -1847.387337* 0.0003 FIRE: 14 16:03:24 -1847.387337* 0.0003 FIRE: 15 16:03:24 -1847.387337* 0.0002 FIRE: 16 16:03:24 -1847.387337* 0.0002 FIRE: 17 16:03:25 -1847.387337* 0.0001 FIRE: 18 16:03:25 -1847.387337* 0.0001 FIRE: 19 16:03:25 -1847.387337* 0.0001 FIRE: 20 16:03:25 -1847.387337* 0.0001 Optimization terminated successfully. Current function value: 1.693037 Iterations: 163 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6930367747290802 Vacancy Formation Energy (unrelaxed): 1.9832420649872802 Unrelaxed Cell Volume: 5072.378307075169 Relaxed Cell Volume: 5067.35241509328 Relaxation Volume: 5.02589198188889 Relaxed Cell Vector: [17.176197509172795, -5.2466693894383254e-08, 17.17619744847718, -2.170920543434946e-08, -1.1142496478853112e-07, 17.17619713357562] Unrelaxed Cell Vector: [17.181874617934223, 0.0, 17.181874617934223, 0.0, 0.0, 17.181874617934223] Relaxed Cell: [[ 1.71761975e+01 0.00000000e+00 0.00000000e+00] [-5.24666939e-08 1.71761974e+01 0.00000000e+00] [-2.17092054e-08 -1.11424965e-07 1.71761971e+01]] Unrelaxed Cell: [[17.18187462 0. 0. ] [ 0. 17.18187462 0. ] [ 0. 0. 17.18187462]] Supercell Size: 7 Unrelaxed Cell: [[20.04552039 0. 0. ] [ 0. 20.04552039 0. ] [ 0. 0. 20.04552039]] Unrelaxed Cell Vector: [20.045520387589928, 0.0, 20.045520387589928, 0.0, 0.0, 20.045520387589928] Unrelaxed Cell Energy: -2943.0838431268157 Energy of Unrelaxed Cell With Vacancy: -2943.0838431268157 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:32 -2936.810391* 0.4996 FIRE: 1 16:03:32 -2936.835533* 0.4700 FIRE: 2 16:03:32 -2936.880338* 0.4131 FIRE: 3 16:03:32 -2936.935366* 0.3338 FIRE: 4 16:03:32 -2936.989809* 0.2390 FIRE: 5 16:03:32 -2937.034377* 0.1378 FIRE: 6 16:03:32 -2937.063849* 0.0976 FIRE: 7 16:03:32 -2937.078670* 0.0713 FIRE: 8 16:03:32 -2937.078622* 0.1090 FIRE: 9 16:03:32 -2937.079273* 0.1068 FIRE: 10 16:03:32 -2937.080526* 0.1024 FIRE: 11 16:03:32 -2937.082283* 0.0959 FIRE: 12 16:03:32 -2937.084412* 0.0874 FIRE: 13 16:03:32 -2937.086750* 0.0770 FIRE: 14 16:03:32 -2937.089126* 0.0649 FIRE: 15 16:03:32 -2937.091369* 0.0513 FIRE: 16 16:03:32 -2937.093512* 0.0349 FIRE: 17 16:03:32 -2937.095292* 0.0158 FIRE: 18 16:03:32 -2937.096435* 0.0096 FIRE: 19 16:03:32 -2937.096801* 0.0252 FIRE: 20 16:03:32 -2937.096827* 0.0249 FIRE: 21 16:03:32 -2937.096879* 0.0243 FIRE: 22 16:03:32 -2937.096953* 0.0234 FIRE: 23 16:03:32 -2937.097046* 0.0221 FIRE: 24 16:03:33 -2937.097156* 0.0206 FIRE: 25 16:03:33 -2937.097276* 0.0189 FIRE: 26 16:03:33 -2937.097403* 0.0170 FIRE: 27 16:03:33 -2937.097545* 0.0146 FIRE: 28 16:03:33 -2937.097697* 0.0118 FIRE: 29 16:03:33 -2937.097853* 0.0086 FIRE: 30 16:03:33 -2937.098003* 0.0051 FIRE: 31 16:03:33 -2937.098141* 0.0058 FIRE: 32 16:03:33 -2937.098262* 0.0065 FIRE: 33 16:03:33 -2937.098372* 0.0066 FIRE: 34 16:03:33 -2937.098478* 0.0070 FIRE: 35 16:03:33 -2937.098588* 0.0077 FIRE: 36 16:03:33 -2937.098694* 0.0068 FIRE: 37 16:03:33 -2937.098772* 0.0044 FIRE: 38 16:03:33 -2937.098783* 0.0018 FIRE: 39 16:03:33 -2937.098785* 0.0018 FIRE: 40 16:03:33 -2937.098789* 0.0017 FIRE: 41 16:03:33 -2937.098794* 0.0015 FIRE: 42 16:03:33 -2937.098800* 0.0013 FIRE: 43 16:03:33 -2937.098806* 0.0011 FIRE: 44 16:03:33 -2937.098811* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693131 Iterations: 323 Function evaluations: 587 Current VFE: 1.6931310629802283 Energy of Supercell: -2943.0838431268157 Unrelaxed Cell Volume: 8054.748885772144 Current Relaxed Cell Volume: 8049.7218626499125 Current Relaxation Volume: 5.027023122231185 Current Cell: [[2.00413482e+01 0.00000000e+00 0.00000000e+00] [3.23099478e-05 2.00413503e+01 0.00000000e+00] [3.72076191e-05 3.70736428e-05 2.00413496e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:47 -2937.100502* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693131 Iterations: 219 Function evaluations: 440 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:57 -2937.100502* 0.0009 FIRE: 1 16:03:57 -2937.100504* 0.0009 FIRE: 2 16:03:57 -2937.100506* 0.0009 FIRE: 3 16:03:57 -2937.100510* 0.0008 FIRE: 4 16:03:57 -2937.100513* 0.0007 FIRE: 5 16:03:57 -2937.100516* 0.0006 FIRE: 6 16:03:57 -2937.100519* 0.0005 FIRE: 7 16:03:57 -2937.100522* 0.0005 FIRE: 8 16:03:57 -2937.100524* 0.0004 FIRE: 9 16:03:57 -2937.100525* 0.0002 FIRE: 10 16:03:57 -2937.100525* 0.0003 FIRE: 11 16:03:57 -2937.100525* 0.0003 FIRE: 12 16:03:57 -2937.100525* 0.0002 FIRE: 13 16:03:58 -2937.100525* 0.0002 FIRE: 14 16:03:58 -2937.100525* 0.0002 FIRE: 15 16:03:58 -2937.100525* 0.0002 FIRE: 16 16:03:58 -2937.100525* 0.0001 FIRE: 17 16:03:58 -2937.100525* 0.0001 FIRE: 18 16:03:58 -2937.100526* 0.0001 FIRE: 19 16:03:58 -2937.100526* 0.0001 FIRE: 20 16:03:58 -2937.100526* 0.0001 Optimization terminated successfully. Current function value: 1.693108 Iterations: 287 Function evaluations: 580 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.693107782125935 Vacancy Formation Energy (unrelaxed): 1.9832420649890992 Unrelaxed Cell Volume: 8054.748885772144 Relaxed Cell Volume: 8049.7218626499125 Relaxation Volume: 5.027023122231185 Relaxed Cell Vector: [20.04134990841333, -5.108551286502722e-07, 20.041350876520774, 3.11883420744101e-07, -7.68285205506795e-07, 20.041349971063156] Unrelaxed Cell Vector: [20.045520387589928, 0.0, 20.045520387589928, 0.0, 0.0, 20.045520387589928] Relaxed Cell: [[ 2.00413499e+01 0.00000000e+00 0.00000000e+00] [-5.10855129e-07 2.00413509e+01 0.00000000e+00] [ 3.11883421e-07 -7.68285206e-07 2.00413500e+01]] Unrelaxed Cell: [[20.04552039 0. 0. ] [ 0. 20.04552039 0. ] [ 0. 0. 20.04552039]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9832420649868254, 1.9832420649872802, 1.9832420649890992] Formation Energy By Size: [1.6933979755592645, 1.6930367747290802, 1.693107782125935] Relaxation Volume By Size: [5.023562478031181, 5.02589198188889, 5.027023122231185] [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: [1.98324206 1.98324206] Fitting Results: (array([ 1.98324206e+00, -1.35003794e-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: [1.69339798 1.69303677] Fitting Results: (array([1.69254062, 0.10716948]), 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: [5.02356248 5.02589198] Fitting Results: (array([ 5.02909185, -0.69117147]), 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: [1.98324206 1.98324206] Fitting Results: (array([ 1.98324206e+00, -1.06103064e-09]), 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: [1.69303677 1.69310778] Fitting Results: (array([ 1.69322855, -0.04142359]), 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: [5.02589198 5.02702312] Fitting Results: (array([ 5.02894695, -0.65987343]), 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: [1.98324206 1.98324206 1.98324206] Fitting Results: (array([ 1.98324206e+00, -4.03834596e-10]), array([7.13054532e-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: [1.69339798 1.69303677 1.69310778] Fitting Results: (array([1.69284902, 0.06403826]), array([1.83558221e-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: [5.02356248 5.02589198 5.02702312] Fitting Results: (array([ 5.02902689, -0.68208678]), array([8.14350051e-10]), 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: [1.98324206 1.98324206 1.98324206] Fitting Results: (array([ 1.98324206e+00, -6.02824733e-09, 2.39769495e-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: [1.69339798 1.69303677 1.69310778] Fitting Results: (array([ 1.69394977, -0.83836931, 3.846976 ]), 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: [5.02356248 5.02589198 5.02702312] Fitting Results: (array([ 5.02879504, -0.49201337, -0.8102856 ]), 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: [1.98324206 1.98324206 1.98324206] Fitting Results: (array([ 1.98324206e+00, -3.32700141e-09, 5.62081171e-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: [1.69339798 1.69303677 1.69310778] Fitting Results: (array([ 1.69375187, -0.40496855, 9.01829807]), 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: [5.02356248 5.02589198 5.02702312] Fitting Results: (array([ 5.02883673, -0.58330024, -1.89951719]), 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: [1.98324206 1.98324206 1.98324206] Fitting Results: (array([ 1.98324206e+00, -2.43545357e-09, 1.82146420e-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: [1.69339798 1.69303677 1.69310778] Fitting Results: (array([ 1.69362301, -0.26192437, 29.22443936]), 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: [5.02356248 5.02589198 5.02702312] Fitting Results: (array([ 5.02886387, -0.61342952, -6.15552121]), 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: [[1.9832420649879057, 1.983242064992193], [1.9832420649898277], [1.9832420649966875], [1.9832420649954545], [1.983242064994652]] Formation Energy Fits By Size: [[1.692540619742563, 1.6932285506119247], [1.6928490174808597], [1.693949768458835], [1.693751868567101], [1.693623006385641]] Relaxation Volume Fits By Size: [[5.029091849825305, 5.028946951474774], [5.029026892246605], [5.028795041913736], [5.0288367254159], [5.028863867558188]] [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" 1.983242064992193 "source-unit" "eV" "source-std-uncert-value" 2.328085429326209e-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" 2.863645769655704 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645769655704 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645769655704 "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" 4.290209683858313 "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" 2.863645769655704 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645769655704 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645769655704 "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" 1.6932285506119247 "source-unit" "eV" "source-std-uncert-value" 0.0007215935011337726 } "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" 2.863645769655704 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645769655704 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645769655704 "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" 4.290209683858313 "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" 2.863645769655704 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645769655704 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645769655704 "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" 5.028946951474774 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0011114817656797575 } "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" 2.863645769655704 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645769655704 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645769655704 "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" ] } } ]