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_SaLee_2008_FeTi__MO_260546967793_002 [2.863645762205124] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.31822881 0. 0. ] [ 0. 14.31822881 0. ] [ 0. 0. 14.31822881]] Unrelaxed Cell Vector: [14.31822881102562, 0.0, 14.31822881102562, 0.0, 0.0, 14.31822881102562] Unrelaxed Cell Energy: -1072.5524209645787 Energy of Unrelaxed Cell With Vacancy: -1072.5524209645787 ========== 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 16:02:36 -1066.304111* 0.4700 FIRE: 2 16:02:36 -1066.348917* 0.4131 FIRE: 3 16:02:36 -1066.403946* 0.3338 FIRE: 4 16:02:36 -1066.458391* 0.2390 FIRE: 5 16:02:36 -1066.502958* 0.1378 FIRE: 6 16:02:36 -1066.532418* 0.0975 FIRE: 7 16:02:36 -1066.547204* 0.0712 FIRE: 8 16:02:36 -1066.547057* 0.1091 FIRE: 9 16:02:36 -1066.547699* 0.1069 FIRE: 10 16:02:36 -1066.548931* 0.1025 FIRE: 11 16:02:36 -1066.550656* 0.0960 FIRE: 12 16:02:36 -1066.552736* 0.0874 FIRE: 13 16:02:36 -1066.555007* 0.0770 FIRE: 14 16:02:36 -1066.557292* 0.0649 FIRE: 15 16:02:36 -1066.559414* 0.0513 FIRE: 16 16:02:36 -1066.561378* 0.0348 FIRE: 17 16:02:36 -1066.562890* 0.0156 FIRE: 18 16:02:36 -1066.563630* 0.0085 FIRE: 19 16:02:36 -1066.563440* 0.0258 FIRE: 20 16:02:36 -1066.563458* 0.0255 FIRE: 21 16:02:36 -1066.563493* 0.0249 FIRE: 22 16:02:36 -1066.563544* 0.0239 FIRE: 23 16:02:36 -1066.563607* 0.0226 FIRE: 24 16:02:36 -1066.563680* 0.0211 FIRE: 25 16:02:36 -1066.563758* 0.0192 FIRE: 26 16:02:36 -1066.563837* 0.0172 FIRE: 27 16:02:36 -1066.563921* 0.0147 FIRE: 28 16:02:36 -1066.564004* 0.0117 FIRE: 29 16:02:36 -1066.564078* 0.0082 FIRE: 30 16:02:36 -1066.564131* 0.0043 FIRE: 31 16:02:36 -1066.564154* 0.0032 FIRE: 32 16:02:36 -1066.564145* 0.0043 FIRE: 33 16:02:36 -1066.564146* 0.0043 FIRE: 34 16:02:36 -1066.564148* 0.0041 FIRE: 35 16:02:36 -1066.564151* 0.0040 FIRE: 36 16:02:36 -1066.564154* 0.0037 FIRE: 37 16:02:36 -1066.564158* 0.0035 FIRE: 38 16:02:36 -1066.564162* 0.0032 FIRE: 39 16:02:36 -1066.564167* 0.0028 FIRE: 40 16:02:36 -1066.564172* 0.0024 FIRE: 41 16:02:36 -1066.564177* 0.0020 FIRE: 42 16:02:36 -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: 272 Function evaluations: 526 Current VFE: 1.6934161953529383 Energy of Supercell: -1072.5524209645787 Unrelaxed Cell Volume: 2935.404089978887 Current Relaxed Cell Volume: 2930.387756793849 Current Relaxation Volume: 5.016333185038093 Current Cell: [[1.43100682e+01 0.00000000e+00 0.00000000e+00] [3.91256885e-05 1.43100676e+01 0.00000000e+00] [6.30145302e-05 4.95723010e-05 1.43100681e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:42 -1066.568795* 0.0033 FIRE: 1 16:02:42 -1066.568796* 0.0031 FIRE: 2 16:02:42 -1066.568799* 0.0026 FIRE: 3 16:02:42 -1066.568802* 0.0021 FIRE: 4 16:02:42 -1066.568805* 0.0014 FIRE: 5 16:02:42 -1066.568808* 0.0011 FIRE: 6 16:02:42 -1066.568810* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693401 Iterations: 276 Function evaluations: 517 Current VFE: 1.6934012846668338 Energy of Supercell: -1072.5524209645787 Unrelaxed Cell Volume: 2935.404089978887 Current Relaxed Cell Volume: 2930.3806100945653 Current Relaxation Volume: 5.0234798843216595 Current Cell: [[ 1.43100565e+01 0.00000000e+00 0.00000000e+00] [-1.53750045e-06 1.43100563e+01 0.00000000e+00] [-6.31001411e-07 2.02841881e-06 1.43100563e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:48 -1066.568810* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693401 Iterations: 107 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:50 -1066.568810* 0.0010 FIRE: 1 16:02:50 -1066.568810* 0.0009 FIRE: 2 16:02:50 -1066.568811* 0.0008 FIRE: 3 16:02:51 -1066.568811* 0.0006 FIRE: 4 16:02:51 -1066.568812* 0.0004 FIRE: 5 16:02:51 -1066.568812* 0.0005 FIRE: 6 16:02:51 -1066.568813* 0.0005 FIRE: 7 16:02:51 -1066.568813* 0.0004 FIRE: 8 16:02:51 -1066.568813* 0.0003 FIRE: 9 16:02:51 -1066.568813* 0.0001 FIRE: 10 16:02:51 -1066.568813* 0.0001 FIRE: 11 16:02:51 -1066.568813* 0.0001 FIRE: 12 16:02:51 -1066.568813* 0.0001 FIRE: 13 16:02:51 -1066.568813* 0.0001 FIRE: 14 16:02:51 -1066.568813* 0.0001 FIRE: 15 16:02:51 -1066.568813* 0.0001 FIRE: 16 16:02:51 -1066.568813* 0.0000 FIRE: 17 16:02:51 -1066.568813* 0.0000 FIRE: 18 16:02:51 -1066.568813* 0.0001 FIRE: 19 16:02:51 -1066.568813* 0.0001 FIRE: 20 16:02:51 -1066.568813* 0.0001 Optimization terminated successfully. Current function value: 1.693398 Iterations: 171 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6933979755701785 Vacancy Formation Energy (unrelaxed): 1.983242039638526 Unrelaxed Cell Volume: 2935.404089978887 Relaxed Cell Volume: 2930.3806100945653 Relaxation Volume: 5.0234798843216595 Relaxed Cell Vector: [14.3100531399262, -1.5391790728602339e-06, 14.31005302967051, -6.542924734967073e-07, 1.992103802646055e-06, 14.310053019138069] Unrelaxed Cell Vector: [14.31822881102562, 0.0, 14.31822881102562, 0.0, 0.0, 14.31822881102562] Relaxed Cell: [[ 1.43100531e+01 0.00000000e+00 0.00000000e+00] [-1.53917907e-06 1.43100530e+01 0.00000000e+00] [-6.54292473e-07 1.99210380e-06 1.43100530e+01]] Unrelaxed Cell: [[14.31822881 0. 0. ] [ 0. 14.31822881 0. ] [ 0. 0. 14.31822881]] Supercell Size: 6 Unrelaxed Cell: [[17.18187457 0. 0. ] [ 0. 17.18187457 0. ] [ 0. 0. 17.18187457]] Unrelaxed Cell Vector: [17.181874573230743, 0.0, 17.181874573230743, 0.0, 0.0, 17.181874573230743] Unrelaxed Cell Energy: -1853.3705834267744 Energy of Unrelaxed Cell With Vacancy: -1853.3705834267744 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:55 -1847.097132* 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 -1847.321118* 0.1378 FIRE: 6 16:02:55 -1847.350589* 0.0976 FIRE: 7 16:02:55 -1847.365410* 0.0713 FIRE: 8 16:02:55 -1847.365356* 0.1090 FIRE: 9 16:02:55 -1847.366007* 0.1068 FIRE: 10 16:02:55 -1847.367258* 0.1024 FIRE: 11 16:02:55 -1847.369013* 0.0959 FIRE: 12 16:02:55 -1847.371137* 0.0874 FIRE: 13 16:02:55 -1847.373470* 0.0770 FIRE: 14 16:02:55 -1847.375838* 0.0649 FIRE: 15 16:02:55 -1847.378070* 0.0513 FIRE: 16 16:02:55 -1847.380195* 0.0349 FIRE: 17 16:02:55 -1847.381943* 0.0158 FIRE: 18 16:02:55 -1847.383031* 0.0096 FIRE: 19 16:02:56 -1847.383301* 0.0253 FIRE: 20 16:02:56 -1847.383324* 0.0250 FIRE: 21 16:02:56 -1847.383369* 0.0244 FIRE: 22 16:02:56 -1847.383434* 0.0234 FIRE: 23 16:02:56 -1847.383515* 0.0222 FIRE: 24 16:02:56 -1847.383609* 0.0207 FIRE: 25 16:02:56 -1847.383711* 0.0190 FIRE: 26 16:02:56 -1847.383817* 0.0170 FIRE: 27 16:02:56 -1847.383932* 0.0146 FIRE: 28 16:02:56 -1847.384053* 0.0118 FIRE: 29 16:02:56 -1847.384169* 0.0085 FIRE: 30 16:02:56 -1847.384272* 0.0049 FIRE: 31 16:02:56 -1847.384353* 0.0056 FIRE: 32 16:02:56 -1847.384411* 0.0061 FIRE: 33 16:02:56 -1847.384451* 0.0062 FIRE: 34 16:02:56 -1847.384485* 0.0074 FIRE: 35 16:02:56 -1847.384522* 0.0082 FIRE: 36 16:02:56 -1847.384560* 0.0076 FIRE: 37 16:02:56 -1847.384583* 0.0055 FIRE: 38 16:02:56 -1847.384586* 0.0053 FIRE: 39 16:02:56 -1847.384592* 0.0051 FIRE: 40 16:02:56 -1847.384600* 0.0047 FIRE: 41 16:02:56 -1847.384609* 0.0042 FIRE: 42 16:02:56 -1847.384619* 0.0036 FIRE: 43 16:02:56 -1847.384628* 0.0030 FIRE: 44 16:02:56 -1847.384637* 0.0023 FIRE: 45 16:02:56 -1847.384644* 0.0014 FIRE: 46 16:02:56 -1847.384649* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693044 Iterations: 374 Function evaluations: 677 Current VFE: 1.6930441869162678 Energy of Supercell: -1853.3705834267744 Unrelaxed Cell Volume: 5072.378267483512 Current Relaxed Cell Volume: 5067.352998713846 Current Relaxation Volume: 5.025268769665672 Current Cell: [[ 1.71761987e+01 0.00000000e+00 0.00000000e+00] [ 1.57031375e-05 1.71761986e+01 0.00000000e+00] [-2.42399738e-06 1.01182617e-05 1.71761985e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:08 -1847.387330* 0.0012 FIRE: 1 16:03:08 -1847.387330* 0.0011 FIRE: 2 16:03:08 -1847.387331* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693042 Iterations: 171 Function evaluations: 376 Current VFE: 1.6930424008248792 Energy of Supercell: -1853.3705834267744 Unrelaxed Cell Volume: 5072.378267483512 Current Relaxed Cell Volume: 5067.352384264817 Current Relaxation Volume: 5.0258832186946165 Current Cell: [[ 1.71761983e+01 0.00000000e+00 0.00000000e+00] [-3.89085783e-07 1.71761971e+01 0.00000000e+00] [-3.95831977e-06 2.17937791e-07 1.71761983e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:15 -1847.387331* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693042 Iterations: 106 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:20 -1847.387331* 0.0009 FIRE: 1 16:03:20 -1847.387332* 0.0008 FIRE: 2 16:03:20 -1847.387333* 0.0006 FIRE: 3 16:03:20 -1847.387334* 0.0005 FIRE: 4 16:03:20 -1847.387334* 0.0005 FIRE: 5 16:03:20 -1847.387335* 0.0004 FIRE: 6 16:03:20 -1847.387336* 0.0004 FIRE: 7 16:03:20 -1847.387336* 0.0004 FIRE: 8 16:03:20 -1847.387337* 0.0005 FIRE: 9 16:03:20 -1847.387337* 0.0004 FIRE: 10 16:03:20 -1847.387337* 0.0004 FIRE: 11 16:03:20 -1847.387337* 0.0004 FIRE: 12 16:03:20 -1847.387337* 0.0004 FIRE: 13 16:03:20 -1847.387337* 0.0003 FIRE: 14 16:03:20 -1847.387337* 0.0003 FIRE: 15 16:03:20 -1847.387337* 0.0002 FIRE: 16 16:03:20 -1847.387337* 0.0002 FIRE: 17 16:03:20 -1847.387337* 0.0001 FIRE: 18 16:03:20 -1847.387337* 0.0001 FIRE: 19 16:03:20 -1847.387337* 0.0001 FIRE: 20 16:03:20 -1847.387337* 0.0001 Optimization terminated successfully. Current function value: 1.693037 Iterations: 169 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6930367748261688 Vacancy Formation Energy (unrelaxed): 1.9832420396382986 Unrelaxed Cell Volume: 5072.378267483512 Relaxed Cell Volume: 5067.352384264817 Relaxation Volume: 5.0258832186946165 Relaxed Cell Vector: [17.17619702905192, -4.0307735684892e-07, 17.176196905316687, -3.793244361139953e-06, 2.2010146598933828e-07, 17.17619726459281] Unrelaxed Cell Vector: [17.181874573230743, 0.0, 17.181874573230743, 0.0, 0.0, 17.181874573230743] Relaxed Cell: [[ 1.71761970e+01 0.00000000e+00 0.00000000e+00] [-4.03077357e-07 1.71761969e+01 0.00000000e+00] [-3.79324436e-06 2.20101466e-07 1.71761973e+01]] Unrelaxed Cell: [[17.18187457 0. 0. ] [ 0. 17.18187457 0. ] [ 0. 0. 17.18187457]] Supercell Size: 7 Unrelaxed Cell: [[20.04552034 0. 0. ] [ 0. 20.04552034 0. ] [ 0. 0. 20.04552034]] Unrelaxed Cell Vector: [20.045520335435867, 0.0, 20.045520335435867, 0.0, 0.0, 20.045520335435867] Unrelaxed Cell Energy: -2943.0838431267557 Energy of Unrelaxed Cell With Vacancy: -2943.0838431267557 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:28 -2936.810391* 0.4996 FIRE: 1 16:03:28 -2936.835533* 0.4700 FIRE: 2 16:03:28 -2936.880338* 0.4131 FIRE: 3 16:03:28 -2936.935366* 0.3338 FIRE: 4 16:03:28 -2936.989809* 0.2390 FIRE: 5 16:03:28 -2937.034377* 0.1378 FIRE: 6 16:03:28 -2937.063849* 0.0976 FIRE: 7 16:03:28 -2937.078670* 0.0713 FIRE: 8 16:03:28 -2937.078622* 0.1090 FIRE: 9 16:03:28 -2937.079273* 0.1068 FIRE: 10 16:03:28 -2937.080526* 0.1024 FIRE: 11 16:03:28 -2937.082283* 0.0959 FIRE: 12 16:03:28 -2937.084412* 0.0874 FIRE: 13 16:03:28 -2937.086750* 0.0770 FIRE: 14 16:03:28 -2937.089126* 0.0649 FIRE: 15 16:03:28 -2937.091369* 0.0513 FIRE: 16 16:03:28 -2937.093512* 0.0349 FIRE: 17 16:03:28 -2937.095292* 0.0158 FIRE: 18 16:03:28 -2937.096435* 0.0096 FIRE: 19 16:03:28 -2937.096801* 0.0252 FIRE: 20 16:03:28 -2937.096828* 0.0249 FIRE: 21 16:03:28 -2937.096879* 0.0243 FIRE: 22 16:03:28 -2937.096953* 0.0234 FIRE: 23 16:03:28 -2937.097046* 0.0221 FIRE: 24 16:03:28 -2937.097156* 0.0206 FIRE: 25 16:03:29 -2937.097276* 0.0189 FIRE: 26 16:03:29 -2937.097403* 0.0170 FIRE: 27 16:03:29 -2937.097545* 0.0146 FIRE: 28 16:03:29 -2937.097697* 0.0118 FIRE: 29 16:03:29 -2937.097853* 0.0086 FIRE: 30 16:03:29 -2937.098003* 0.0051 FIRE: 31 16:03:29 -2937.098141* 0.0058 FIRE: 32 16:03:29 -2937.098262* 0.0065 FIRE: 33 16:03:29 -2937.098372* 0.0066 FIRE: 34 16:03:29 -2937.098479* 0.0070 FIRE: 35 16:03:29 -2937.098588* 0.0077 FIRE: 36 16:03:29 -2937.098695* 0.0068 FIRE: 37 16:03:29 -2937.098772* 0.0044 FIRE: 38 16:03:29 -2937.098783* 0.0018 FIRE: 39 16:03:29 -2937.098785* 0.0018 FIRE: 40 16:03:29 -2937.098789* 0.0017 FIRE: 41 16:03:29 -2937.098794* 0.0015 FIRE: 42 16:03:29 -2937.098800* 0.0013 FIRE: 43 16:03:29 -2937.098806* 0.0011 FIRE: 44 16:03:29 -2937.098811* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693131 Iterations: 490 Function evaluations: 845 Current VFE: 1.6931310340942218 Energy of Supercell: -2943.0838431267557 Unrelaxed Cell Volume: 8054.748822902059 Current Relaxed Cell Volume: 8049.721069460951 Current Relaxation Volume: 5.027753441107961 Current Cell: [[ 2.00413494e+01 0.00000000e+00 0.00000000e+00] [-2.63279842e-07 2.00413485e+01 0.00000000e+00] [-3.24089268e-07 1.82468831e-07 2.00413482e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:49 -2937.100502* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.693131 Iterations: 95 Function evaluations: 241 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:55 -2937.100502* 0.0009 FIRE: 1 16:03:55 -2937.100504* 0.0009 FIRE: 2 16:03:55 -2937.100506* 0.0009 FIRE: 3 16:03:55 -2937.100510* 0.0008 FIRE: 4 16:03:55 -2937.100513* 0.0007 FIRE: 5 16:03:55 -2937.100516* 0.0006 FIRE: 6 16:03:55 -2937.100519* 0.0005 FIRE: 7 16:03:55 -2937.100522* 0.0005 FIRE: 8 16:03:55 -2937.100524* 0.0004 FIRE: 9 16:03:55 -2937.100525* 0.0002 FIRE: 10 16:03:55 -2937.100525* 0.0003 FIRE: 11 16:03:55 -2937.100525* 0.0003 FIRE: 12 16:03:55 -2937.100525* 0.0002 FIRE: 13 16:03:55 -2937.100525* 0.0002 FIRE: 14 16:03:55 -2937.100525* 0.0002 FIRE: 15 16:03:55 -2937.100525* 0.0002 FIRE: 16 16:03:55 -2937.100525* 0.0001 FIRE: 17 16:03:55 -2937.100525* 0.0001 FIRE: 18 16:03:55 -2937.100526* 0.0001 FIRE: 19 16:03:55 -2937.100526* 0.0001 FIRE: 20 16:03:55 -2937.100526* 0.0001 Optimization terminated successfully. Current function value: 1.693108 Iterations: 172 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6931077820695464 Vacancy Formation Energy (unrelaxed): 1.9832420396378438 Unrelaxed Cell Volume: 8054.748822902059 Relaxed Cell Volume: 8049.721069460951 Relaxation Volume: 5.027753441107961 Relaxed Cell Vector: [20.04134982488131, -2.6808381757116573e-07, 20.04135060440546, -3.261987083826471e-07, 1.867046026565633e-07, 20.041350187265376] Unrelaxed Cell Vector: [20.045520335435867, 0.0, 20.045520335435867, 0.0, 0.0, 20.045520335435867] Relaxed Cell: [[ 2.00413498e+01 0.00000000e+00 0.00000000e+00] [-2.68083818e-07 2.00413506e+01 0.00000000e+00] [-3.26198708e-07 1.86704603e-07 2.00413502e+01]] Unrelaxed Cell: [[20.04552034 0. 0. ] [ 0. 20.04552034 0. ] [ 0. 0. 20.04552034]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.983242039638526, 1.9832420396382986, 1.9832420396378438] Formation Energy By Size: [1.6933979755701785, 1.6930367748261688, 1.6931077820695464] Relaxation Volume By Size: [5.0234798843216595, 5.0258832186946165, 5.027753441107961] [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: [1.98324204 1.98324204] Fitting Results: (array([1.98324204e+00, 6.74553131e-11]), 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, 0.10716945]), 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: [5.02347988 5.02588322] Fitting Results: (array([ 5.0291845 , -0.71307723]), 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: [1.98324204 1.98324204] Fitting Results: (array([1.98324204e+00, 2.65257662e-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: [1.69303677 1.69310778] Fitting Results: (array([ 1.69322855, -0.0414235 ]), 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: [5.02588322 5.02775344] Fitting Results: (array([ 5.03093429, -1.0910318 ]), 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: [1.98324204 1.98324204 1.98324204] Fitting Results: (array([1.98324204e+00, 1.24850076e-10]), array([3.25491376e-26]), 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, 0.06403827]), array([1.83557937e-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: [5.02347988 5.02588322 5.02775344] Fitting Results: (array([ 5.02996893, -0.82278383]), array([1.18756102e-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: [1.98324204 1.98324204 1.98324204] Fitting Results: (array([ 1.98324204e+00, 1.32652099e-09, -5.12273983e-09]), 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, -0.8383686 , 3.84697302]), 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: [5.02347988 5.02588322 5.02775344] Fitting Results: (array([ 5.03276875, -3.11810666, 9.78499307]), 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: [1.98324204 1.98324204 1.98324204] Fitting Results: (array([ 1.98324204e+00, 7.49392538e-10, -1.20090156e-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, -0.40496818, 9.01829108]), 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: [5.02347988 5.02588322 5.02775344] Fitting Results: (array([ 5.03226538, -2.01572821, 22.93853255]), 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: [1.98324204 1.98324204 1.98324204] Fitting Results: (array([ 1.98324204e+00, 5.58910952e-10, -3.89160732e-08]), 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, -0.26192411, 29.22441673]), 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: [5.02347988 5.02588322 5.02775344] Fitting Results: (array([ 5.03193761, -1.65188754, 74.33395401]), 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: [[1.9832420396379866, 1.9832420396370707], [1.9832420396375763], [1.9832420396361095], [1.9832420396363732], [1.983242039636546]] Formation Energy Fits By Size: [[1.692540619958024, 1.693228550294504], [1.6928490174574307], [1.6939497675827486], [1.6937518678443102], [1.6936230057626693]] Relaxation Volume Fits By Size: [[5.029184502173956, 5.030934291826722], [5.029968928626438], [5.03276874872075], [5.032265379562216], [5.031937611581749]] [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" 1.9832420396370707 "source-unit" "eV" "source-std-uncert-value" 2.3252024675457526e-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" 2.863645762205124 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645762205124 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645762205124 "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" 4.290209683858243 "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" 2.863645762205124 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645762205124 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645762205124 "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" 1.693228550294504 "source-unit" "eV" "source-std-uncert-value" 0.0007215920132003609 } "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" 2.863645762205124 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645762205124 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645762205124 "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" 4.290209683858243 "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" 2.863645762205124 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645762205124 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645762205124 "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" 5.030934291826722 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0025969845267704056 } "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" 2.863645762205124 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645762205124 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645762205124 "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" ] } } ]