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 EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_004 [2.8553125709300002] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27656285 0. 0. ] [ 0. 14.27656285 0. ] [ 0. 0. 14.27656285]] Unrelaxed Cell Vector: [14.27656285465, 0.0, 14.27656285465, 0.0, 0.0, 14.27656285465] Unrelaxed Cell Energy: -1003.24557663 Energy of Unrelaxed Cell With Vacancy: -1003.24557663 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:50:40 -997.395736 0.3512 FIRE: 1 22:50:40 -997.406749 0.3266 FIRE: 2 22:50:40 -997.425897 0.2801 FIRE: 3 22:50:40 -997.448505 0.2167 FIRE: 4 22:50:40 -997.469783 0.1437 FIRE: 5 22:50:40 -997.486409 0.0886 FIRE: 6 22:50:40 -997.497246 0.0826 FIRE: 7 22:50:40 -997.502618 0.0621 FIRE: 8 22:50:40 -997.503303 0.0751 FIRE: 9 22:50:40 -997.503617 0.0732 FIRE: 10 22:50:40 -997.504214 0.0695 FIRE: 11 22:50:40 -997.505037 0.0640 FIRE: 12 22:50:40 -997.506008 0.0569 FIRE: 13 22:50:40 -997.507035 0.0485 FIRE: 14 22:50:40 -997.508026 0.0388 FIRE: 15 22:50:40 -997.508894 0.0283 FIRE: 16 22:50:40 -997.509631 0.0161 FIRE: 17 22:50:40 -997.510114 0.0086 FIRE: 18 22:50:40 -997.510257 0.0104 FIRE: 19 22:50:40 -997.510265 0.0102 FIRE: 20 22:50:40 -997.510279 0.0099 FIRE: 21 22:50:40 -997.510299 0.0094 FIRE: 22 22:50:40 -997.510324 0.0088 FIRE: 23 22:50:40 -997.510354 0.0081 FIRE: 24 22:50:40 -997.510385 0.0072 FIRE: 25 22:50:40 -997.510417 0.0063 FIRE: 26 22:50:40 -997.510452 0.0051 FIRE: 27 22:50:40 -997.510487 0.0038 FIRE: 28 22:50:40 -997.510519 0.0030 FIRE: 29 22:50:40 -997.510544 0.0025 FIRE: 30 22:50:40 -997.510560 0.0034 FIRE: 31 22:50:40 -997.510566 0.0040 FIRE: 32 22:50:40 -997.510567 0.0040 FIRE: 33 22:50:40 -997.510568 0.0039 FIRE: 34 22:50:40 -997.510569 0.0038 FIRE: 35 22:50:40 -997.510571 0.0037 FIRE: 36 22:50:40 -997.510574 0.0035 FIRE: 37 22:50:40 -997.510576 0.0033 FIRE: 38 22:50:40 -997.510579 0.0031 FIRE: 39 22:50:40 -997.510582 0.0028 FIRE: 40 22:50:40 -997.510586 0.0024 FIRE: 41 22:50:40 -997.510589 0.0020 FIRE: 42 22:50:40 -997.510592 0.0016 FIRE: 43 22:50:40 -997.510595 0.0011 FIRE: 44 22:50:40 -997.510598 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720794 Iterations: 323 Function evaluations: 621 Current VFE: 1.72079407471 Energy of Supercell: -1003.24557663 Unrelaxed Cell Volume: 2909.85256653 Current Relaxed Cell Volume: 2907.3317016 Current Relaxation Volume: 2.52086493211 Current Cell: [[1.42724398e+01 0.00000000e+00 0.00000000e+00] [6.43390541e-05 1.42724395e+01 0.00000000e+00] [3.18576104e-05 6.30685120e-05 1.42724376e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:50:46 -997.511800 0.0036 FIRE: 1 22:50:46 -997.511802 0.0033 FIRE: 2 22:50:46 -997.511805 0.0028 FIRE: 3 22:50:46 -997.511809 0.0021 FIRE: 4 22:50:46 -997.511812 0.0014 FIRE: 5 22:50:46 -997.511815 0.0014 FIRE: 6 22:50:46 -997.511818 0.0012 FIRE: 7 22:50:46 -997.511820 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 300 Function evaluations: 557 Current VFE: 1.72077456037 Energy of Supercell: -1003.24557663 Unrelaxed Cell Volume: 2909.85256653 Current Relaxed Cell Volume: 2907.31433522 Current Relaxation Volume: 2.53823130722 Current Cell: [[1.42724112e+01 0.00000000e+00 0.00000000e+00] [1.62091720e-05 1.42724101e+01 0.00000000e+00] [5.80366909e-05 1.33317198e-05 1.42724103e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:50:50 -997.511820 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 238 Function evaluations: 456 Step Time Energy fmax FIRE: 0 22:50:54 -997.511820 0.0009 FIRE: 1 22:50:54 -997.511820 0.0008 FIRE: 2 22:50:54 -997.511820 0.0007 FIRE: 3 22:50:54 -997.511821 0.0005 FIRE: 4 22:50:54 -997.511821 0.0003 FIRE: 5 22:50:54 -997.511821 0.0005 FIRE: 6 22:50:54 -997.511822 0.0006 FIRE: 7 22:50:54 -997.511822 0.0006 FIRE: 8 22:50:54 -997.511822 0.0005 FIRE: 9 22:50:54 -997.511822 0.0002 FIRE: 10 22:50:54 -997.511822 0.0002 FIRE: 11 22:50:54 -997.511822 0.0002 FIRE: 12 22:50:54 -997.511822 0.0002 FIRE: 13 22:50:54 -997.511822 0.0001 FIRE: 14 22:50:54 -997.511822 0.0001 FIRE: 15 22:50:54 -997.511822 0.0001 FIRE: 16 22:50:54 -997.511822 0.0001 FIRE: 17 22:50:54 -997.511822 0.0001 FIRE: 18 22:50:54 -997.511822 0.0001 FIRE: 19 22:50:54 -997.511822 0.0001 Optimization terminated successfully. Current function value: 1.720772 Iterations: 328 Function evaluations: 634 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7207722305 Vacancy Formation Energy (unrelaxed): 1.8368584725 Unrelaxed Cell Volume: 2909.85256653 Relaxed Cell Volume: 2907.31433522 Relaxation Volume: 2.53823130722 Relaxed Cell Vector: [14.272404291355913, 2.0544686475414123e-05, 14.272407059813476, 1.3219543577575498e-06, 7.175127481784394e-06, 14.272411617379767] Unrelaxed Cell Vector: [14.27656285465, 0.0, 14.27656285465, 0.0, 0.0, 14.27656285465] Relaxed Cell: [[1.42724043e+01 0.00000000e+00 0.00000000e+00] [2.05446865e-05 1.42724071e+01 0.00000000e+00] [1.32195436e-06 7.17512748e-06 1.42724116e+01]] Unrelaxed Cell: [[14.27656285 0. 0. ] [ 0. 14.27656285 0. ] [ 0. 0. 14.27656285]] Supercell Size: 6 Unrelaxed Cell: [[17.13187543 0. 0. ] [ 0. 17.13187543 0. ] [ 0. 0. 17.13187543]] Unrelaxed Cell Vector: [17.131875425580002, 0.0, 17.131875425580002, 0.0, 0.0, 17.131875425580002] Unrelaxed Cell Energy: -1733.60835642 Energy of Unrelaxed Cell With Vacancy: -1733.60835642 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:51:01 -1727.758516 0.3512 FIRE: 1 22:51:01 -1727.769528 0.3266 FIRE: 2 22:51:01 -1727.788677 0.2801 FIRE: 3 22:51:01 -1727.811285 0.2167 FIRE: 4 22:51:01 -1727.832563 0.1437 FIRE: 5 22:51:01 -1727.849190 0.0886 FIRE: 6 22:51:01 -1727.860029 0.0826 FIRE: 7 22:51:01 -1727.865403 0.0622 FIRE: 8 22:51:01 -1727.866093 0.0751 FIRE: 9 22:51:01 -1727.866407 0.0732 FIRE: 10 22:51:01 -1727.867005 0.0695 FIRE: 11 22:51:01 -1727.867830 0.0640 FIRE: 12 22:51:01 -1727.868804 0.0569 FIRE: 13 22:51:01 -1727.869837 0.0484 FIRE: 14 22:51:01 -1727.870835 0.0388 FIRE: 15 22:51:01 -1727.871715 0.0283 FIRE: 16 22:51:01 -1727.872469 0.0161 FIRE: 17 22:51:01 -1727.872982 0.0088 FIRE: 18 22:51:01 -1727.873175 0.0103 FIRE: 19 22:51:01 -1727.873183 0.0102 FIRE: 20 22:51:01 -1727.873200 0.0099 FIRE: 21 22:51:01 -1727.873225 0.0094 FIRE: 22 22:51:01 -1727.873256 0.0088 FIRE: 23 22:51:01 -1727.873292 0.0081 FIRE: 24 22:51:01 -1727.873332 0.0072 FIRE: 25 22:51:01 -1727.873374 0.0063 FIRE: 26 22:51:01 -1727.873421 0.0052 FIRE: 27 22:51:01 -1727.873470 0.0045 FIRE: 28 22:51:01 -1727.873521 0.0037 FIRE: 29 22:51:01 -1727.873568 0.0029 FIRE: 30 22:51:01 -1727.873610 0.0038 FIRE: 31 22:51:01 -1727.873644 0.0046 FIRE: 32 22:51:01 -1727.873673 0.0050 FIRE: 33 22:51:01 -1727.873698 0.0054 FIRE: 34 22:51:01 -1727.873723 0.0051 FIRE: 35 22:51:01 -1727.873745 0.0039 FIRE: 36 22:51:01 -1727.873758 0.0019 FIRE: 37 22:51:01 -1727.873754 0.0021 FIRE: 38 22:51:01 -1727.873755 0.0021 FIRE: 39 22:51:01 -1727.873757 0.0020 FIRE: 40 22:51:01 -1727.873760 0.0018 FIRE: 41 22:51:01 -1727.873764 0.0016 FIRE: 42 22:51:01 -1727.873767 0.0014 FIRE: 43 22:51:01 -1727.873771 0.0013 FIRE: 44 22:51:01 -1727.873775 0.0011 FIRE: 45 22:51:01 -1727.873778 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720892 Iterations: 344 Function evaluations: 640 Current VFE: 1.72089213781 Energy of Supercell: -1733.60835642 Unrelaxed Cell Volume: 5028.22523496 Current Relaxed Cell Volume: 5025.69433251 Current Relaxation Volume: 2.53090244832 Current Cell: [[ 1.71289980e+01 0.00000000e+00 0.00000000e+00] [ 9.42460120e-06 1.71290016e+01 0.00000000e+00] [-2.03284460e-05 1.73244108e-05 1.71290021e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:51:10 -1727.874482 0.0020 FIRE: 1 22:51:10 -1727.874483 0.0019 FIRE: 2 22:51:10 -1727.874484 0.0017 FIRE: 3 22:51:10 -1727.874487 0.0013 FIRE: 4 22:51:10 -1727.874489 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 207 Function evaluations: 437 Current VFE: 1.7208855048 Energy of Supercell: -1733.60835642 Unrelaxed Cell Volume: 5028.22523496 Current Relaxed Cell Volume: 5025.69008092 Current Relaxation Volume: 2.53515404221 Current Cell: [[ 1.71289946e+01 0.00000000e+00 0.00000000e+00] [ 1.43295244e-05 1.71289961e+01 0.00000000e+00] [-2.07596499e-06 1.44686110e-05 1.71289965e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:51:16 -1727.874489 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 197 Function evaluations: 401 Step Time Energy fmax FIRE: 0 22:51:20 -1727.874489 0.0010 FIRE: 1 22:51:20 -1727.874489 0.0009 FIRE: 2 22:51:20 -1727.874489 0.0008 FIRE: 3 22:51:20 -1727.874490 0.0007 FIRE: 4 22:51:20 -1727.874491 0.0005 FIRE: 5 22:51:20 -1727.874492 0.0003 FIRE: 6 22:51:20 -1727.874492 0.0002 FIRE: 7 22:51:20 -1727.874493 0.0001 FIRE: 8 22:51:20 -1727.874493 0.0003 FIRE: 9 22:51:20 -1727.874493 0.0003 FIRE: 10 22:51:20 -1727.874493 0.0002 FIRE: 11 22:51:20 -1727.874493 0.0002 FIRE: 12 22:51:20 -1727.874493 0.0002 FIRE: 13 22:51:20 -1727.874493 0.0002 FIRE: 14 22:51:20 -1727.874493 0.0002 FIRE: 15 22:51:20 -1727.874493 0.0002 FIRE: 16 22:51:20 -1727.874493 0.0001 FIRE: 17 22:51:20 -1727.874493 0.0001 FIRE: 18 22:51:20 -1727.874493 0.0001 FIRE: 19 22:51:20 -1727.874493 0.0000 Optimization terminated successfully. Current function value: 1.720881 Iterations: 285 Function evaluations: 583 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.72088134988 Vacancy Formation Energy (unrelaxed): 1.83685847249 Unrelaxed Cell Volume: 5028.22523496 Relaxed Cell Volume: 5025.69008092 Relaxation Volume: 2.53515404221 Relaxed Cell Vector: [17.128993199937725, 1.5951294909627641e-06, 17.12899347013353, -4.983512383012415e-06, 1.9704039299663955e-06, 17.128990878913623] Unrelaxed Cell Vector: [17.131875425580002, 0.0, 17.131875425580002, 0.0, 0.0, 17.131875425580002] Relaxed Cell: [[ 1.71289932e+01 0.00000000e+00 0.00000000e+00] [ 1.59512949e-06 1.71289935e+01 0.00000000e+00] [-4.98351238e-06 1.97040393e-06 1.71289909e+01]] Unrelaxed Cell: [[17.13187543 0. 0. ] [ 0. 17.13187543 0. ] [ 0. 0. 17.13187543]] Supercell Size: 7 Unrelaxed Cell: [[19.987188 0. 0. ] [ 0. 19.987188 0. ] [ 0. 0. 19.987188]] Unrelaxed Cell Vector: [19.987187996510002, 0.0, 19.987187996510002, 0.0, 0.0, 19.987187996510002] Unrelaxed Cell Energy: -2752.90586227 Energy of Unrelaxed Cell With Vacancy: -2752.90586227 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:51:28 -2747.056021 0.3512 FIRE: 1 22:51:28 -2747.067034 0.3266 FIRE: 2 22:51:28 -2747.086183 0.2801 FIRE: 3 22:51:28 -2747.108790 0.2167 FIRE: 4 22:51:28 -2747.130069 0.1437 FIRE: 5 22:51:28 -2747.146696 0.0886 FIRE: 6 22:51:28 -2747.157535 0.0826 FIRE: 7 22:51:28 -2747.162909 0.0622 FIRE: 8 22:51:28 -2747.163600 0.0751 FIRE: 9 22:51:28 -2747.163914 0.0732 FIRE: 10 22:51:28 -2747.164512 0.0695 FIRE: 11 22:51:28 -2747.165337 0.0640 FIRE: 12 22:51:28 -2747.166312 0.0569 FIRE: 13 22:51:28 -2747.167345 0.0484 FIRE: 14 22:51:28 -2747.168344 0.0388 FIRE: 15 22:51:28 -2747.169225 0.0283 FIRE: 16 22:51:28 -2747.169982 0.0161 FIRE: 17 22:51:28 -2747.170499 0.0088 FIRE: 18 22:51:28 -2747.170699 0.0103 FIRE: 19 22:51:28 -2747.170708 0.0102 FIRE: 20 22:51:28 -2747.170725 0.0099 FIRE: 21 22:51:28 -2747.170751 0.0094 FIRE: 22 22:51:28 -2747.170783 0.0088 FIRE: 23 22:51:28 -2747.170821 0.0081 FIRE: 24 22:51:28 -2747.170862 0.0072 FIRE: 25 22:51:28 -2747.170906 0.0063 FIRE: 26 22:51:28 -2747.170956 0.0053 FIRE: 27 22:51:28 -2747.171009 0.0047 FIRE: 28 22:51:28 -2747.171064 0.0040 FIRE: 29 22:51:28 -2747.171118 0.0032 FIRE: 30 22:51:28 -2747.171169 0.0039 FIRE: 31 22:51:28 -2747.171215 0.0046 FIRE: 32 22:51:28 -2747.171258 0.0051 FIRE: 33 22:51:28 -2747.171302 0.0055 FIRE: 34 22:51:28 -2747.171348 0.0052 FIRE: 35 22:51:28 -2747.171394 0.0041 FIRE: 36 22:51:28 -2747.171430 0.0021 FIRE: 37 22:51:28 -2747.171446 0.0023 FIRE: 38 22:51:29 -2747.171447 0.0022 FIRE: 39 22:51:29 -2747.171448 0.0021 FIRE: 40 22:51:29 -2747.171451 0.0019 FIRE: 41 22:51:29 -2747.171454 0.0017 FIRE: 42 22:51:29 -2747.171457 0.0015 FIRE: 43 22:51:29 -2747.171459 0.0012 FIRE: 44 22:51:29 -2747.171462 0.0010 FIRE: 45 22:51:29 -2747.171465 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720972 Iterations: 325 Function evaluations: 594 Current VFE: 1.72097238091 Energy of Supercell: -2752.90586227 Unrelaxed Cell Volume: 7984.63544255 Current Relaxed Cell Volume: 7982.10705366 Current Relaxation Volume: 2.52838889157 Current Cell: [[ 1.99850779e+01 0.00000000e+00 0.00000000e+00] [-2.47307952e-08 1.99850786e+01 0.00000000e+00] [-1.05469409e-07 4.03191588e-07 1.99850777e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:51:40 -2747.171908 0.0016 FIRE: 1 22:51:40 -2747.171908 0.0015 FIRE: 2 22:51:40 -2747.171909 0.0014 FIRE: 3 22:51:40 -2747.171911 0.0012 FIRE: 4 22:51:40 -2747.171912 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 137 Function evaluations: 314 Current VFE: 1.72096783623 Energy of Supercell: -2752.90586227 Unrelaxed Cell Volume: 7984.63544255 Current Relaxed Cell Volume: 7982.10403792 Current Relaxation Volume: 2.53140463086 Current Cell: [[ 1.99850749e+01 0.00000000e+00 0.00000000e+00] [-2.51346622e-08 1.99850766e+01 0.00000000e+00] [-1.09526940e-07 3.98657641e-07 1.99850752e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:51:46 -2747.171912 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 107 Function evaluations: 270 Step Time Energy fmax FIRE: 0 22:51:53 -2747.171912 0.0009 FIRE: 1 22:51:53 -2747.171912 0.0009 FIRE: 2 22:51:53 -2747.171913 0.0008 FIRE: 3 22:51:53 -2747.171913 0.0007 FIRE: 4 22:51:53 -2747.171914 0.0006 FIRE: 5 22:51:53 -2747.171915 0.0004 FIRE: 6 22:51:53 -2747.171915 0.0002 FIRE: 7 22:51:53 -2747.171915 0.0001 FIRE: 8 22:51:53 -2747.171916 0.0001 FIRE: 9 22:51:53 -2747.171916 0.0002 FIRE: 10 22:51:53 -2747.171916 0.0002 FIRE: 11 22:51:53 -2747.171916 0.0002 FIRE: 12 22:51:53 -2747.171916 0.0002 FIRE: 13 22:51:53 -2747.171916 0.0002 FIRE: 14 22:51:53 -2747.171916 0.0002 FIRE: 15 22:51:53 -2747.171916 0.0002 FIRE: 16 22:51:53 -2747.171916 0.0001 FIRE: 17 22:51:53 -2747.171916 0.0001 FIRE: 18 22:51:53 -2747.171916 0.0001 FIRE: 19 22:51:53 -2747.171916 0.0001 Optimization terminated successfully. Current function value: 1.720964 Iterations: 190 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.72096411665 Vacancy Formation Energy (unrelaxed): 1.8368584725 Unrelaxed Cell Volume: 7984.63544255 Relaxed Cell Volume: 7982.10403792 Relaxation Volume: 2.53140463086 Relaxed Cell Vector: [19.985072090409062, -2.5547321123640473e-08, 19.985072433370284, -1.0819697912942099e-07, 4.077069800133129e-07, 19.985070488050198] Unrelaxed Cell Vector: [19.987187996510002, 0.0, 19.987187996510002, 0.0, 0.0, 19.987187996510002] Relaxed Cell: [[ 1.99850721e+01 0.00000000e+00 0.00000000e+00] [-2.55473211e-08 1.99850724e+01 0.00000000e+00] [-1.08196979e-07 4.07706980e-07 1.99850705e+01]] Unrelaxed Cell: [[19.987188 0. 0. ] [ 0. 19.987188 0. ] [ 0. 0. 19.987188]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.836858472495578, 1.8368584724860284, 1.8368584724962602] Formation Energy By Size: [1.7207722304960953, 1.7208813498837117, 1.720964116648247] Relaxation Volume By Size: [2.5382313072218494, 2.5351540422125254, 2.5314046308631077] [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: [1.83685847 1.83685847] Fitting Results: (array([1.83685847e+00, 2.83340266e-09]), 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: [1.72077223 1.72088135] Fitting Results: (array([ 1.72103124, -0.03237608]), 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: [2.53823131 2.53515404] Fitting Results: (array([2.53092703, 0.91303467]), 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: [1.83685847 1.83685847] Fitting Results: (array([ 1.83685847e+00, -5.96903012e-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: [1.72088135 1.72096412] Fitting Results: (array([ 1.72110489, -0.04828365]), 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: [2.53515404 2.53140463] Fitting Results: (array([2.52502768, 2.18729439]), 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: [1.83685847 1.83685847 1.83685847] Fitting Results: (array([1.83685847e+00, 2.78536462e-10]), array([6.44156836e-23]), 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: [1.72077223 1.72088135 1.72096412] Fitting Results: (array([ 1.72106425, -0.03699348]), array([2.10370351e-10]), 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: [2.53823131 2.53515404 2.53140463] Fitting Results: (array([2.52828237, 1.28290639]), array([1.3498722e-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: [1.83685847 1.83685847 1.83685847] Fitting Results: (array([ 1.83685847e+00, -5.31793298e-08, 2.27891625e-07]), 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: [1.72077223 1.72088135 1.72096412] Fitting Results: (array([ 1.7211821 , -0.13360036, 0.41183649]), 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: [2.53823131 2.53515404 2.53140463] Fitting Results: (array([ 2.51884288, 9.02150172, -32.98973924]), 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: [1.83685847 1.83685847 1.83685847] Fitting Results: (array([ 1.83685847e+00, -2.75050328e-08, 5.34236400e-07]), 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: [1.72077223 1.72088135 1.72096412] Fitting Results: (array([ 1.72116091, -0.08720282, 0.96545032]), 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: [2.53823131 2.53515404 2.53140463] Fitting Results: (array([ 2.52053997, 5.30487386, -77.33640707]), 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: [1.83685847 1.83685847 1.83685847] Fitting Results: (array([ 1.83685847e+00, -1.90312157e-08, 1.73123123e-06]), 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: [1.72077223 1.72088135 1.72096412] Fitting Results: (array([ 1.72114711, -0.07188928, 3.12861076]), 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: [2.53823131 2.53515404 2.53140463] Fitting Results: (array([ 2.52164502, 4.07819862, -250.61415385]), 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([1.836858472472911, 1.836858472513663]) list([1.8368584724911798]) list([1.8368584725563868]) list([1.836858472544663]) list([1.8368584725370303])] Formation Energy Fits By Size: [list([1.7210312391524152, 1.7211048853186384]) list([1.721064254549905]) list([1.7211820950090317]) list([1.721160908914656]) list([1.7211471136249585])] Relaxation Volume Fits By Size: [list([2.5309270298370814, 2.525027679276697]) list([2.5282823653057065]) list([2.518842876269842]) list([2.5205399666159787]) list([2.5216450241388624])] [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" 1.836858472513663 "source-unit" "eV" "source-std-uncert-value" 3.7195768529907438e-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" 2.8553125709300002 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125709300002 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125709300002 "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" 4.012982306524064 "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" 2.8553125709300002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553125709300002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553125709300002 "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" 1.7211048853186384 "source-unit" "eV" "source-std-uncert-value" 7.72992337776027e-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" 2.8553125709300002 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125709300002 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125709300002 "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" 4.012982306524064 "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" 2.8553125709300002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553125709300002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553125709300002 "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" 2.525027679276697 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0077470024859427515 } "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" 2.8553125709300002 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125709300002 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125709300002 "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" ] } } ]