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 Pair_Johnson_Fe__MO_857282754307_002 [2.85999982059] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.2999991 0. 0. ] [ 0. 14.2999991 0. ] [ 0. 0. 14.2999991]] Unrelaxed Cell Vector: [14.29999910295, 0.0, 14.29999910295, 0.0, 0.0, 14.29999910295] Unrelaxed Cell Energy: -384.297251827 Energy of Unrelaxed Cell With Vacancy: -384.297251827 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:58 -381.222874 0.3524 FIRE: 1 21:54:58 -381.237398 0.3333 FIRE: 2 21:54:58 -381.263579 0.2962 FIRE: 3 21:54:58 -381.296354 0.2430 FIRE: 4 21:54:58 -381.329639 0.1772 FIRE: 5 21:54:58 -381.357737 0.1149 FIRE: 6 21:54:58 -381.376626 0.0778 FIRE: 7 21:54:58 -381.384905 0.0707 FIRE: 8 21:54:58 -381.383522 0.0885 FIRE: 9 21:54:58 -381.383889 0.0865 FIRE: 10 21:54:58 -381.384592 0.0826 FIRE: 11 21:54:58 -381.385566 0.0769 FIRE: 12 21:54:58 -381.386727 0.0694 FIRE: 13 21:54:58 -381.387975 0.0606 FIRE: 14 21:54:58 -381.389204 0.0505 FIRE: 15 21:54:58 -381.390318 0.0395 FIRE: 16 21:54:58 -381.391317 0.0268 FIRE: 17 21:54:58 -381.392054 0.0126 FIRE: 18 21:54:58 -381.392397 0.0109 FIRE: 19 21:54:58 -381.392313 0.0151 FIRE: 20 21:54:58 -381.392326 0.0149 FIRE: 21 21:54:58 -381.392351 0.0144 FIRE: 22 21:54:58 -381.392387 0.0137 FIRE: 23 21:54:58 -381.392431 0.0128 FIRE: 24 21:54:58 -381.392481 0.0117 FIRE: 25 21:54:58 -381.392534 0.0104 FIRE: 26 21:54:58 -381.392587 0.0090 FIRE: 27 21:54:58 -381.392642 0.0072 FIRE: 28 21:54:58 -381.392694 0.0053 FIRE: 29 21:54:58 -381.392735 0.0036 FIRE: 30 21:54:58 -381.392760 0.0029 FIRE: 31 21:54:58 -381.392764 0.0039 FIRE: 32 21:54:58 -381.392764 0.0038 FIRE: 33 21:54:58 -381.392765 0.0038 FIRE: 34 21:54:58 -381.392766 0.0037 FIRE: 35 21:54:58 -381.392768 0.0036 FIRE: 36 21:54:58 -381.392770 0.0034 FIRE: 37 21:54:58 -381.392772 0.0032 FIRE: 38 21:54:58 -381.392774 0.0030 FIRE: 39 21:54:58 -381.392776 0.0027 FIRE: 40 21:54:58 -381.392779 0.0024 FIRE: 41 21:54:58 -381.392781 0.0020 FIRE: 42 21:54:58 -381.392784 0.0016 FIRE: 43 21:54:58 -381.392786 0.0011 FIRE: 44 21:54:58 -381.392788 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367193 Iterations: 392 Function evaluations: 700 Current VFE: 1.36719268169 Energy of Supercell: -384.297251827 Unrelaxed Cell Volume: 2924.20644969 Current Relaxed Cell Volume: 2923.42802194 Current Relaxation Volume: 0.778427741803 Current Cell: [[ 1.42987308e+01 0.00000000e+00 0.00000000e+00] [ 5.75759157e-07 1.42987295e+01 0.00000000e+00] [ 3.37474475e-07 -5.24373714e-07 1.42987300e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:08 -381.392870 0.0012 FIRE: 1 21:55:08 -381.392871 0.0012 FIRE: 2 21:55:08 -381.392872 0.0011 FIRE: 3 21:55:08 -381.392873 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367190 Iterations: 144 Function evaluations: 323 Current VFE: 1.36718989626 Energy of Supercell: -384.297251827 Unrelaxed Cell Volume: 2924.20644969 Current Relaxed Cell Volume: 2923.42692385 Current Relaxation Volume: 0.779525837906 Current Cell: [[ 1.42987283e+01 0.00000000e+00 0.00000000e+00] [ 5.80456420e-07 1.42987284e+01 0.00000000e+00] [ 3.46521527e-07 -5.18647778e-07 1.42987282e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:12 -381.392873 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367190 Iterations: 112 Function evaluations: 276 Step Time Energy fmax FIRE: 0 21:55:16 -381.392873 0.0009 FIRE: 1 21:55:16 -381.392873 0.0009 FIRE: 2 21:55:16 -381.392874 0.0008 FIRE: 3 21:55:16 -381.392875 0.0007 FIRE: 4 21:55:16 -381.392876 0.0006 FIRE: 5 21:55:16 -381.392877 0.0006 FIRE: 6 21:55:16 -381.392878 0.0005 FIRE: 7 21:55:16 -381.392879 0.0004 FIRE: 8 21:55:16 -381.392879 0.0002 FIRE: 9 21:55:16 -381.392880 0.0001 FIRE: 10 21:55:16 -381.392879 0.0002 FIRE: 11 21:55:16 -381.392879 0.0002 FIRE: 12 21:55:16 -381.392879 0.0002 FIRE: 13 21:55:16 -381.392879 0.0002 FIRE: 14 21:55:16 -381.392879 0.0002 FIRE: 15 21:55:16 -381.392879 0.0001 FIRE: 16 21:55:16 -381.392879 0.0001 FIRE: 17 21:55:16 -381.392880 0.0001 FIRE: 18 21:55:16 -381.392880 0.0001 FIRE: 19 21:55:16 -381.392880 0.0001 Optimization terminated successfully. Current function value: 1.367183 Iterations: 168 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.36718323379 Vacancy Formation Energy (unrelaxed): 1.53718900731 Unrelaxed Cell Volume: 2924.20644969 Relaxed Cell Volume: 2923.42692385 Relaxation Volume: 0.779525837906 Relaxed Cell Vector: [14.298719554885803, 5.717051428038328e-07, 14.298719386281746, 3.5557311263111944e-07, -5.24944924844103e-07, 14.29871920444515] Unrelaxed Cell Vector: [14.29999910295, 0.0, 14.29999910295, 0.0, 0.0, 14.29999910295] Relaxed Cell: [[ 1.42987196e+01 0.00000000e+00 0.00000000e+00] [ 5.71705143e-07 1.42987194e+01 0.00000000e+00] [ 3.55573113e-07 -5.24944925e-07 1.42987192e+01]] Unrelaxed Cell: [[14.2999991 0. 0. ] [ 0. 14.2999991 0. ] [ 0. 0. 14.2999991]] Supercell Size: 6 Unrelaxed Cell: [[17.15999892 0. 0. ] [ 0. 17.15999892 0. ] [ 0. 0. 17.15999892]] Unrelaxed Cell Vector: [17.15999892354, 0.0, 17.15999892354, 0.0, 0.0, 17.15999892354] Unrelaxed Cell Energy: -664.065651157 Energy of Unrelaxed Cell With Vacancy: -664.065651157 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:21 -660.991273 0.3524 FIRE: 1 21:55:21 -661.005797 0.3333 FIRE: 2 21:55:21 -661.031979 0.2962 FIRE: 3 21:55:21 -661.064753 0.2430 FIRE: 4 21:55:21 -661.098040 0.1772 FIRE: 5 21:55:21 -661.126144 0.1149 FIRE: 6 21:55:21 -661.145050 0.0778 FIRE: 7 21:55:22 -661.153367 0.0707 FIRE: 8 21:55:22 -661.152033 0.0882 FIRE: 9 21:55:22 -661.152399 0.0862 FIRE: 10 21:55:22 -661.153099 0.0823 FIRE: 11 21:55:22 -661.154069 0.0765 FIRE: 12 21:55:22 -661.155225 0.0691 FIRE: 13 21:55:22 -661.156467 0.0602 FIRE: 14 21:55:22 -661.157691 0.0501 FIRE: 15 21:55:22 -661.158801 0.0392 FIRE: 16 21:55:22 -661.159800 0.0265 FIRE: 17 21:55:22 -661.160546 0.0124 FIRE: 18 21:55:22 -661.160915 0.0113 FIRE: 19 21:55:22 -661.160882 0.0151 FIRE: 20 21:55:22 -661.160896 0.0149 FIRE: 21 21:55:22 -661.160924 0.0144 FIRE: 22 21:55:22 -661.160963 0.0137 FIRE: 23 21:55:22 -661.161012 0.0127 FIRE: 24 21:55:22 -661.161068 0.0116 FIRE: 25 21:55:22 -661.161127 0.0103 FIRE: 26 21:55:22 -661.161186 0.0088 FIRE: 27 21:55:22 -661.161249 0.0071 FIRE: 28 21:55:22 -661.161309 0.0053 FIRE: 29 21:55:22 -661.161361 0.0039 FIRE: 30 21:55:22 -661.161398 0.0039 FIRE: 31 21:55:22 -661.161415 0.0043 FIRE: 32 21:55:22 -661.161415 0.0059 FIRE: 33 21:55:22 -661.161416 0.0059 FIRE: 34 21:55:22 -661.161419 0.0057 FIRE: 35 21:55:22 -661.161422 0.0055 FIRE: 36 21:55:22 -661.161427 0.0053 FIRE: 37 21:55:22 -661.161431 0.0050 FIRE: 38 21:55:22 -661.161437 0.0047 FIRE: 39 21:55:22 -661.161443 0.0043 FIRE: 40 21:55:22 -661.161449 0.0038 FIRE: 41 21:55:22 -661.161456 0.0032 FIRE: 42 21:55:22 -661.161462 0.0025 FIRE: 43 21:55:22 -661.161468 0.0018 FIRE: 44 21:55:22 -661.161473 0.0015 FIRE: 45 21:55:22 -661.161477 0.0015 FIRE: 46 21:55:22 -661.161480 0.0015 FIRE: 47 21:55:22 -661.161483 0.0017 FIRE: 48 21:55:22 -661.161486 0.0018 FIRE: 49 21:55:22 -661.161490 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366920 Iterations: 314 Function evaluations: 578 Current VFE: 1.36691975801 Energy of Supercell: -664.065651157 Unrelaxed Cell Volume: 5053.02874506 Current Relaxed Cell Volume: 5052.24706146 Current Relaxation Volume: 0.781683595454 Current Cell: [[ 1.71591141e+01 0.00000000e+00 0.00000000e+00] [-2.05338317e-07 1.71591141e+01 0.00000000e+00] [-7.73695766e-08 -2.79696787e-07 1.71591138e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:35 -661.161542 0.0014 FIRE: 1 21:55:35 -661.161543 0.0013 FIRE: 2 21:55:35 -661.161544 0.0011 FIRE: 3 21:55:35 -661.161546 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366916 Iterations: 132 Function evaluations: 301 Current VFE: 1.36691642428 Energy of Supercell: -664.065651157 Unrelaxed Cell Volume: 5053.02874506 Current Relaxed Cell Volume: 5052.2461095 Current Relaxation Volume: 0.78263555519 Current Cell: [[ 1.71591130e+01 0.00000000e+00 0.00000000e+00] [-2.11677870e-07 1.71591128e+01 0.00000000e+00] [-7.89160524e-08 -2.74672981e-07 1.71591130e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:41 -661.161546 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366916 Iterations: 117 Function evaluations: 280 Step Time Energy fmax FIRE: 0 21:55:47 -661.161546 0.0008 FIRE: 1 21:55:47 -661.161546 0.0007 FIRE: 2 21:55:47 -661.161546 0.0006 FIRE: 3 21:55:47 -661.161547 0.0004 FIRE: 4 21:55:47 -661.161547 0.0003 FIRE: 5 21:55:47 -661.161547 0.0002 FIRE: 6 21:55:47 -661.161547 0.0003 FIRE: 7 21:55:47 -661.161547 0.0003 FIRE: 8 21:55:47 -661.161547 0.0003 FIRE: 9 21:55:47 -661.161547 0.0002 FIRE: 10 21:55:47 -661.161547 0.0002 FIRE: 11 21:55:47 -661.161547 0.0002 FIRE: 12 21:55:47 -661.161547 0.0002 FIRE: 13 21:55:47 -661.161547 0.0001 FIRE: 14 21:55:47 -661.161547 0.0001 FIRE: 15 21:55:47 -661.161547 0.0001 FIRE: 16 21:55:47 -661.161548 0.0001 FIRE: 17 21:55:47 -661.161548 0.0001 FIRE: 18 21:55:47 -661.161548 0.0001 FIRE: 19 21:55:47 -661.161548 0.0001 Optimization terminated successfully. Current function value: 1.366915 Iterations: 163 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.36691451421 Vacancy Formation Energy (unrelaxed): 1.53718900731 Unrelaxed Cell Volume: 5053.02874506 Relaxed Cell Volume: 5052.2461095 Relaxation Volume: 0.78263555519 Relaxed Cell Vector: [17.159110581392092, -2.1809061815883462e-07, 17.15911074563575, -8.163839233550755e-08, -2.786199465441561e-07, 17.15911066705665] Unrelaxed Cell Vector: [17.15999892354, 0.0, 17.15999892354, 0.0, 0.0, 17.15999892354] Relaxed Cell: [[ 1.71591106e+01 0.00000000e+00 0.00000000e+00] [-2.18090618e-07 1.71591107e+01 0.00000000e+00] [-8.16383923e-08 -2.78619947e-07 1.71591107e+01]] Unrelaxed Cell: [[17.15999892 0. 0. ] [ 0. 17.15999892 0. ] [ 0. 0. 17.15999892]] Supercell Size: 7 Unrelaxed Cell: [[20.01999874 0. 0. ] [ 0. 20.01999874 0. ] [ 0. 0. 20.01999874]] Unrelaxed Cell Vector: [20.01999874413, 0.0, 20.01999874413, 0.0, 0.0, 20.01999874413] Unrelaxed Cell Energy: -1054.51165901 Energy of Unrelaxed Cell With Vacancy: -1054.51165901 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:56 -1051.437281 0.3524 FIRE: 1 21:55:56 -1051.451805 0.3333 FIRE: 2 21:55:56 -1051.477987 0.2962 FIRE: 3 21:55:56 -1051.510761 0.2430 FIRE: 4 21:55:56 -1051.544048 0.1772 FIRE: 5 21:55:56 -1051.572151 0.1149 FIRE: 6 21:55:56 -1051.591059 0.0778 FIRE: 7 21:55:56 -1051.599378 0.0707 FIRE: 8 21:55:56 -1051.598050 0.0882 FIRE: 9 21:55:56 -1051.598416 0.0862 FIRE: 10 21:55:56 -1051.599116 0.0823 FIRE: 11 21:55:56 -1051.600087 0.0765 FIRE: 12 21:55:56 -1051.601243 0.0691 FIRE: 13 21:55:56 -1051.602485 0.0602 FIRE: 14 21:55:57 -1051.603709 0.0501 FIRE: 15 21:55:57 -1051.604819 0.0391 FIRE: 16 21:55:57 -1051.605817 0.0264 FIRE: 17 21:55:57 -1051.606561 0.0123 FIRE: 18 21:55:57 -1051.606929 0.0114 FIRE: 19 21:55:57 -1051.606895 0.0152 FIRE: 20 21:55:57 -1051.606909 0.0149 FIRE: 21 21:55:57 -1051.606937 0.0144 FIRE: 22 21:55:57 -1051.606977 0.0137 FIRE: 23 21:55:57 -1051.607027 0.0128 FIRE: 24 21:55:57 -1051.607083 0.0117 FIRE: 25 21:55:57 -1051.607144 0.0103 FIRE: 26 21:55:57 -1051.607205 0.0089 FIRE: 27 21:55:57 -1051.607269 0.0071 FIRE: 28 21:55:57 -1051.607332 0.0053 FIRE: 29 21:55:57 -1051.607387 0.0038 FIRE: 30 21:55:57 -1051.607428 0.0039 FIRE: 31 21:55:57 -1051.607451 0.0043 FIRE: 32 21:55:57 -1051.607457 0.0059 FIRE: 33 21:55:57 -1051.607459 0.0059 FIRE: 34 21:55:57 -1051.607461 0.0058 FIRE: 35 21:55:57 -1051.607465 0.0056 FIRE: 36 21:55:57 -1051.607470 0.0053 FIRE: 37 21:55:57 -1051.607476 0.0050 FIRE: 38 21:55:57 -1051.607482 0.0047 FIRE: 39 21:55:57 -1051.607488 0.0043 FIRE: 40 21:55:57 -1051.607496 0.0038 FIRE: 41 21:55:57 -1051.607504 0.0033 FIRE: 42 21:55:57 -1051.607512 0.0026 FIRE: 43 21:55:57 -1051.607520 0.0019 FIRE: 44 21:55:57 -1051.607528 0.0017 FIRE: 45 21:55:57 -1051.607535 0.0017 FIRE: 46 21:55:57 -1051.607542 0.0016 FIRE: 47 21:55:57 -1051.607548 0.0017 FIRE: 48 21:55:57 -1051.607556 0.0018 FIRE: 49 21:55:57 -1051.607565 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366867 Iterations: 257 Function evaluations: 483 Current VFE: 1.36686692014 Energy of Supercell: -1054.51165901 Unrelaxed Cell Volume: 8024.02249794 Current Relaxed Cell Volume: 8023.24197781 Current Relaxation Volume: 0.780520125571 Current Cell: [[ 2.00193494e+01 0.00000000e+00 0.00000000e+00] [-8.30494312e-08 2.00193497e+01 0.00000000e+00] [-6.04617515e-08 -1.04664797e-07 2.00193497e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:11 -1051.607603 0.0013 FIRE: 1 21:56:11 -1051.607604 0.0012 FIRE: 2 21:56:11 -1051.607605 0.0010 FIRE: 3 21:56:11 -1051.607607 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366863 Iterations: 128 Function evaluations: 299 Current VFE: 1.3668633813 Energy of Supercell: -1054.51165901 Unrelaxed Cell Volume: 8024.02249794 Current Relaxed Cell Volume: 8023.24113232 Current Relaxation Volume: 0.781365617473 Current Cell: [[ 2.00193490e+01 0.00000000e+00 0.00000000e+00] [-8.60763005e-08 2.00193490e+01 0.00000000e+00] [-6.19000084e-08 -1.04409172e-07 2.00193486e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:21 -1051.607607 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366863 Iterations: 107 Function evaluations: 269 Step Time Energy fmax FIRE: 0 21:56:29 -1051.607607 0.0007 FIRE: 1 21:56:29 -1051.607607 0.0007 FIRE: 2 21:56:29 -1051.607607 0.0006 FIRE: 3 21:56:29 -1051.607608 0.0005 FIRE: 4 21:56:29 -1051.607609 0.0003 FIRE: 5 21:56:29 -1051.607609 0.0003 FIRE: 6 21:56:29 -1051.607610 0.0004 FIRE: 7 21:56:29 -1051.607610 0.0004 FIRE: 8 21:56:29 -1051.607611 0.0004 FIRE: 9 21:56:29 -1051.607611 0.0003 FIRE: 10 21:56:30 -1051.607612 0.0002 FIRE: 11 21:56:30 -1051.607612 0.0001 FIRE: 12 21:56:30 -1051.607612 0.0002 FIRE: 13 21:56:30 -1051.607612 0.0002 FIRE: 14 21:56:30 -1051.607612 0.0002 FIRE: 15 21:56:30 -1051.607612 0.0002 FIRE: 16 21:56:30 -1051.607612 0.0001 FIRE: 17 21:56:30 -1051.607612 0.0001 FIRE: 18 21:56:30 -1051.607612 0.0000 FIRE: 19 21:56:30 -1051.607612 0.0001 Optimization terminated successfully. Current function value: 1.366858 Iterations: 166 Function evaluations: 412 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.36685783921 Vacancy Formation Energy (unrelaxed): 1.53718900731 Unrelaxed Cell Volume: 8024.02249794 Relaxed Cell Volume: 8023.24113232 Relaxation Volume: 0.781365617473 Relaxed Cell Vector: [20.019346303547948, -8.540366799111231e-08, 20.019345836037257, -6.262457730340079e-08, -1.071751163022942e-07, 20.01934629280559] Unrelaxed Cell Vector: [20.01999874413, 0.0, 20.01999874413, 0.0, 0.0, 20.01999874413] Relaxed Cell: [[ 2.00193463e+01 0.00000000e+00 0.00000000e+00] [-8.54036680e-08 2.00193458e+01 0.00000000e+00] [-6.26245773e-08 -1.07175116e-07 2.00193463e+01]] Unrelaxed Cell: [[20.01999874 0. 0. ] [ 0. 20.01999874 0. ] [ 0. 0. 20.01999874]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.537189007308882, 1.5371890073093937, 1.5371890073076884] Formation Energy By Size: [1.3671832337867613, 1.3669145142072239, 1.3668578392123436] Relaxation Volume By Size: [0.7795258379060215, 0.7826355551896995, 0.7813656174730568] [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: [1.53718901 1.53718901] Fitting Results: (array([ 1.53718901e+00, -1.51867625e-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: [1.36718323 1.36691451] Fitting Results: (array([1.36654539, 0.07972999]), 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: [0.77952584 0.78263556] Fitting Results: (array([ 0.78690714, -0.92266337]), 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: [1.53718901 1.53718901] Fitting Results: (array([1.53718901e+00, 9.94716228e-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: [1.36691451 1.36685784] Fitting Results: (array([1.36676145, 0.0330625 ]), 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: [0.78263556 0.78136562] Fitting Results: (array([0.77920572, 0.74084367]), 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: [1.53718901 1.53718901 1.53718901] Fitting Results: (array([1.53718901e+00, 1.80964246e-10]), array([1.09315212e-24]), 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: [1.36718323 1.36691451 1.36685784] Fitting Results: (array([1.36664225, 0.06618409]), array([1.81052951e-09]), 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: [0.77952584 0.78263556 0.78136562] Fitting Results: (array([ 0.78345462, -0.43980718]), array([2.30052007e-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: [1.53718901 1.53718901 1.53718901] Fitting Results: (array([ 1.53718901e+00, 7.14492173e-09, -2.96874474e-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: [1.36718323 1.36691451 1.36685784] Fitting Results: (array([ 1.36698795, -0.21722815, 1.20819034]), 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: [0.77952584 0.78263556 0.78136562] Fitting Results: (array([ 0.77113165, 9.662692 , -43.06709411]), 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: [1.53718901 1.53718901 1.53718901] Fitting Results: (array([ 1.53718901e+00, 3.80033046e-09, -6.95949883e-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: [1.36718323 1.36691451 1.36685784] Fitting Results: (array([ 1.3669258 , -0.08111329, 2.83230794]), 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: [0.77952584 0.78263556 0.78136562] Fitting Results: (array([ 0.77334715, 4.81074817, -100.96031064]), 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: [1.53718901 1.53718901 1.53718901] Fitting Results: (array([ 1.53718901e+00, 2.69644612e-09, -2.25527533e-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: [1.36718323 1.36691451 1.36685784] Fitting Results: (array([ 1.36688533, -0.0361885 , 9.17829627]), 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: [0.77952584 0.78263556 0.78136562] Fitting Results: (array([ 0.77478977, 3.20936121, -327.16910162]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.5371890073100969, 1.5371890073047882]) list([1.5371890073077175]) list([1.537189007299222]) list([1.5371890073007493]) list([1.5371890073017442])] Formation Energy Fits By Size: [list([1.3665453939056615, 1.3667614470950666]) list([1.3666422500258506]) list([1.3669879544710555]) list([1.3669258015648607]) list([1.3668853308045883])] Relaxation Volume Fits By Size: [list([0.7869071448650816, 0.7792057234038061]) list([0.7834546163246398]) list([0.7711316525169855]) list([0.7733471519825084]) list([0.7747897707310568])] [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" 1.5371890073047882 "source-unit" "eV" "source-std-uncert-value" 5.542091230384425e-06 } "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" 2.85999982059 "source-unit" "angstrom" } "host-b" { "source-value" 2.85999982059 "source-unit" "angstrom" } "host-c" { "source-value" 2.85999982059 "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" 1.5371890073088865 "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" 2.85999982059 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85999982059 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85999982059 "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" 1.3667614470950666 "source-unit" "eV" "source-std-uncert-value" 0.00022657516667224308 } "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" 2.85999982059 "source-unit" "angstrom" } "host-b" { "source-value" 2.85999982059 "source-unit" "angstrom" } "host-c" { "source-value" 2.85999982059 "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" 1.5371890073088865 "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" 2.85999982059 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85999982059 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85999982059 "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" 0.7792057234038061 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008720805372741747 } "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" 2.85999982059 "source-unit" "angstrom" } "host-b" { "source-value" 2.85999982059 "source-unit" "angstrom" } "host-c" { "source-value" 2.85999982059 "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" ] } } ]