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_Mendelev_Srolovitz_AlFe__MO_577453891941_004 [2.85531252623] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27656263 0. 0. ] [ 0. 14.27656263 0. ] [ 0. 0. 14.27656263]] Unrelaxed Cell Vector: [14.27656263115, 0.0, 14.27656263115, 0.0, 0.0, 14.27656263115] Unrelaxed Cell Energy: -1003.24557666 Energy of Unrelaxed Cell With Vacancy: -1003.24557666 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 04:22:41 -997.395736 0.3512 FIRE: 1 04:22:41 -997.406749 0.3266 FIRE: 2 04:22:41 -997.425897 0.2800 FIRE: 3 04:22:41 -997.448505 0.2167 FIRE: 4 04:22:41 -997.469783 0.1437 FIRE: 5 04:22:41 -997.486410 0.0886 FIRE: 6 04:22:41 -997.497246 0.0826 FIRE: 7 04:22:41 -997.502618 0.0621 FIRE: 8 04:22:41 -997.503304 0.0751 FIRE: 9 04:22:41 -997.503617 0.0732 FIRE: 10 04:22:41 -997.504214 0.0695 FIRE: 11 04:22:41 -997.505037 0.0640 FIRE: 12 04:22:41 -997.506008 0.0569 FIRE: 13 04:22:41 -997.507035 0.0485 FIRE: 14 04:22:41 -997.508026 0.0388 FIRE: 15 04:22:41 -997.508895 0.0283 FIRE: 16 04:22:41 -997.509631 0.0161 FIRE: 17 04:22:41 -997.510114 0.0086 FIRE: 18 04:22:41 -997.510257 0.0104 FIRE: 19 04:22:41 -997.510265 0.0102 FIRE: 20 04:22:41 -997.510279 0.0099 FIRE: 21 04:22:41 -997.510299 0.0094 FIRE: 22 04:22:41 -997.510325 0.0088 FIRE: 23 04:22:41 -997.510354 0.0081 FIRE: 24 04:22:41 -997.510385 0.0072 FIRE: 25 04:22:41 -997.510418 0.0063 FIRE: 26 04:22:41 -997.510452 0.0051 FIRE: 27 04:22:41 -997.510487 0.0038 FIRE: 28 04:22:41 -997.510519 0.0030 FIRE: 29 04:22:41 -997.510544 0.0025 FIRE: 30 04:22:41 -997.510560 0.0034 FIRE: 31 04:22:41 -997.510566 0.0040 FIRE: 32 04:22:41 -997.510567 0.0040 FIRE: 33 04:22:41 -997.510568 0.0039 FIRE: 34 04:22:41 -997.510570 0.0038 FIRE: 35 04:22:41 -997.510572 0.0037 FIRE: 36 04:22:41 -997.510574 0.0035 FIRE: 37 04:22:41 -997.510577 0.0033 FIRE: 38 04:22:41 -997.510579 0.0031 FIRE: 39 04:22:41 -997.510582 0.0028 FIRE: 40 04:22:41 -997.510586 0.0024 FIRE: 41 04:22:41 -997.510589 0.0020 FIRE: 42 04:22:41 -997.510593 0.0016 FIRE: 43 04:22:41 -997.510596 0.0011 FIRE: 44 04:22:41 -997.510598 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720794 Iterations: 419 Function evaluations: 731 Current VFE: 1.72079405189 Energy of Supercell: -1003.24557666 Unrelaxed Cell Volume: 2909.85242987 Current Relaxed Cell Volume: 2907.33164917 Current Relaxation Volume: 2.5207806967 Current Cell: [[1.42724400e+01 0.00000000e+00 0.00000000e+00] [3.07405568e-05 1.42724384e+01 0.00000000e+00] [6.50869425e-05 7.00118384e-05 1.42724382e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 04:22:50 -997.511800 0.0036 FIRE: 1 04:22:50 -997.511802 0.0033 FIRE: 2 04:22:50 -997.511805 0.0028 FIRE: 3 04:22:50 -997.511809 0.0021 FIRE: 4 04:22:50 -997.511812 0.0014 FIRE: 5 04:22:50 -997.511815 0.0014 FIRE: 6 04:22:50 -997.511818 0.0012 FIRE: 7 04:22:50 -997.511820 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 241 Function evaluations: 473 Current VFE: 1.72077453334 Energy of Supercell: -1003.24557666 Unrelaxed Cell Volume: 2909.85242987 Current Relaxed Cell Volume: 2907.31434197 Current Relaxation Volume: 2.53808789612 Current Cell: [[ 1.42724115e+01 0.00000000e+00 0.00000000e+00] [ 4.70981415e-05 1.42724095e+01 0.00000000e+00] [-9.85444301e-07 1.59371175e-05 1.42724107e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 04:22:55 -997.511820 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 201 Function evaluations: 411 Step Time Energy fmax FIRE: 0 04:22:59 -997.511820 0.0009 FIRE: 1 04:22:59 -997.511820 0.0008 FIRE: 2 04:22:59 -997.511821 0.0007 FIRE: 3 04:22:59 -997.511821 0.0005 FIRE: 4 04:22:59 -997.511821 0.0003 FIRE: 5 04:22:59 -997.511822 0.0005 FIRE: 6 04:22:59 -997.511822 0.0006 FIRE: 7 04:22:59 -997.511822 0.0006 FIRE: 8 04:22:59 -997.511822 0.0005 FIRE: 9 04:22:59 -997.511822 0.0002 FIRE: 10 04:22:59 -997.511822 0.0002 FIRE: 11 04:22:59 -997.511822 0.0002 FIRE: 12 04:22:59 -997.511822 0.0002 FIRE: 13 04:22:59 -997.511822 0.0001 FIRE: 14 04:22:59 -997.511822 0.0001 FIRE: 15 04:22:59 -997.511822 0.0001 FIRE: 16 04:22:59 -997.511822 0.0001 FIRE: 17 04:22:59 -997.511822 0.0001 FIRE: 18 04:22:59 -997.511822 0.0001 FIRE: 19 04:22:59 -997.511822 0.0001 Optimization terminated successfully. Current function value: 1.720772 Iterations: 294 Function evaluations: 589 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.72077220947 Vacancy Formation Energy (unrelaxed): 1.83685841264 Unrelaxed Cell Volume: 2909.85242987 Relaxed Cell Volume: 2907.31434197 Relaxation Volume: 2.53808789612 Relaxed Cell Vector: [14.272405307588462, -5.65189060304324e-07, 14.272407554289895, -2.1807988413562878e-06, -2.4684620393237354e-07, 14.272407334906072] Unrelaxed Cell Vector: [14.27656263115, 0.0, 14.27656263115, 0.0, 0.0, 14.27656263115] Relaxed Cell: [[ 1.42724053e+01 0.00000000e+00 0.00000000e+00] [-5.65189060e-07 1.42724076e+01 0.00000000e+00] [-2.18079884e-06 -2.46846204e-07 1.42724073e+01]] Unrelaxed Cell: [[14.27656263 0. 0. ] [ 0. 14.27656263 0. ] [ 0. 0. 14.27656263]] Supercell Size: 6 Unrelaxed Cell: [[17.13187516 0. 0. ] [ 0. 17.13187516 0. ] [ 0. 0. 17.13187516]] Unrelaxed Cell Vector: [17.13187515738, 0.0, 17.13187515738, 0.0, 0.0, 17.13187515738] Unrelaxed Cell Energy: -1733.60835646 Energy of Unrelaxed Cell With Vacancy: -1733.60835646 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 04:23:06 -1727.758516 0.3512 FIRE: 1 04:23:06 -1727.769529 0.3266 FIRE: 2 04:23:06 -1727.788677 0.2800 FIRE: 3 04:23:06 -1727.811285 0.2167 FIRE: 4 04:23:06 -1727.832563 0.1437 FIRE: 5 04:23:06 -1727.849191 0.0886 FIRE: 6 04:23:06 -1727.860029 0.0826 FIRE: 7 04:23:06 -1727.865403 0.0622 FIRE: 8 04:23:06 -1727.866093 0.0751 FIRE: 9 04:23:06 -1727.866407 0.0732 FIRE: 10 04:23:06 -1727.867005 0.0695 FIRE: 11 04:23:06 -1727.867830 0.0640 FIRE: 12 04:23:06 -1727.868804 0.0569 FIRE: 13 04:23:06 -1727.869837 0.0484 FIRE: 14 04:23:06 -1727.870835 0.0388 FIRE: 15 04:23:06 -1727.871715 0.0283 FIRE: 16 04:23:06 -1727.872469 0.0161 FIRE: 17 04:23:06 -1727.872982 0.0088 FIRE: 18 04:23:06 -1727.873175 0.0103 FIRE: 19 04:23:06 -1727.873183 0.0102 FIRE: 20 04:23:06 -1727.873201 0.0099 FIRE: 21 04:23:06 -1727.873225 0.0094 FIRE: 22 04:23:06 -1727.873256 0.0088 FIRE: 23 04:23:06 -1727.873292 0.0081 FIRE: 24 04:23:06 -1727.873332 0.0072 FIRE: 25 04:23:06 -1727.873374 0.0063 FIRE: 26 04:23:06 -1727.873421 0.0052 FIRE: 27 04:23:06 -1727.873471 0.0045 FIRE: 28 04:23:06 -1727.873521 0.0037 FIRE: 29 04:23:06 -1727.873568 0.0029 FIRE: 30 04:23:06 -1727.873610 0.0038 FIRE: 31 04:23:06 -1727.873644 0.0046 FIRE: 32 04:23:06 -1727.873673 0.0050 FIRE: 33 04:23:06 -1727.873698 0.0054 FIRE: 34 04:23:06 -1727.873723 0.0051 FIRE: 35 04:23:06 -1727.873745 0.0039 FIRE: 36 04:23:06 -1727.873758 0.0019 FIRE: 37 04:23:06 -1727.873754 0.0021 FIRE: 38 04:23:06 -1727.873755 0.0021 FIRE: 39 04:23:06 -1727.873757 0.0020 FIRE: 40 04:23:06 -1727.873760 0.0018 FIRE: 41 04:23:06 -1727.873764 0.0016 FIRE: 42 04:23:06 -1727.873768 0.0014 FIRE: 43 04:23:06 -1727.873771 0.0013 FIRE: 44 04:23:06 -1727.873775 0.0011 FIRE: 45 04:23:06 -1727.873778 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720892 Iterations: 418 Function evaluations: 738 Current VFE: 1.72089209122 Energy of Supercell: -1733.60835646 Unrelaxed Cell Volume: 5028.22499881 Current Relaxed Cell Volume: 5025.69392367 Current Relaxation Volume: 2.53107514317 Current Cell: [[1.71289997e+01 0.00000000e+00 0.00000000e+00] [1.26291054e-06 1.71290008e+01 0.00000000e+00] [1.04590632e-06 6.25744629e-07 1.71289998e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 04:23:21 -1727.874482 0.0020 FIRE: 1 04:23:21 -1727.874483 0.0019 FIRE: 2 04:23:21 -1727.874485 0.0017 FIRE: 3 04:23:21 -1727.874487 0.0013 FIRE: 4 04:23:21 -1727.874489 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720885 Iterations: 147 Function evaluations: 328 Current VFE: 1.72088546412 Energy of Supercell: -1733.60835646 Unrelaxed Cell Volume: 5028.22499881 Current Relaxed Cell Volume: 5025.68989288 Current Relaxation Volume: 2.53510593191 Current Cell: [[1.71289958e+01 0.00000000e+00 0.00000000e+00] [1.23290587e-06 1.71289954e+01 0.00000000e+00] [1.06226530e-06 6.40230374e-07 1.71289953e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 04:23:28 -1727.874489 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720885 Iterations: 138 Function evaluations: 313 Step Time Energy fmax FIRE: 0 04:23:35 -1727.874489 0.0009 FIRE: 1 04:23:35 -1727.874489 0.0009 FIRE: 2 04:23:35 -1727.874490 0.0008 FIRE: 3 04:23:35 -1727.874490 0.0007 FIRE: 4 04:23:35 -1727.874491 0.0005 FIRE: 5 04:23:35 -1727.874492 0.0003 FIRE: 6 04:23:35 -1727.874492 0.0002 FIRE: 7 04:23:35 -1727.874493 0.0001 FIRE: 8 04:23:35 -1727.874493 0.0003 FIRE: 9 04:23:35 -1727.874493 0.0003 FIRE: 10 04:23:35 -1727.874493 0.0002 FIRE: 11 04:23:35 -1727.874493 0.0002 FIRE: 12 04:23:35 -1727.874493 0.0002 FIRE: 13 04:23:35 -1727.874493 0.0002 FIRE: 14 04:23:35 -1727.874493 0.0002 FIRE: 15 04:23:35 -1727.874493 0.0002 FIRE: 16 04:23:35 -1727.874493 0.0001 FIRE: 17 04:23:35 -1727.874493 0.0001 FIRE: 18 04:23:35 -1727.874493 0.0001 FIRE: 19 04:23:35 -1727.874493 0.0000 Optimization terminated successfully. Current function value: 1.720881 Iterations: 178 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.72088131322 Vacancy Formation Energy (unrelaxed): 1.83685841261 Unrelaxed Cell Volume: 5028.22499881 Relaxed Cell Volume: 5025.68989288 Relaxation Volume: 2.53510593191 Relaxed Cell Vector: [17.12899295018703, 1.245139396615646e-06, 17.128991972936227, 1.0926801094417356e-06, 6.379155106161043e-07, 17.128992742782554] Unrelaxed Cell Vector: [17.13187515738, 0.0, 17.13187515738, 0.0, 0.0, 17.13187515738] Relaxed Cell: [[1.71289930e+01 0.00000000e+00 0.00000000e+00] [1.24513940e-06 1.71289920e+01 0.00000000e+00] [1.09268011e-06 6.37915511e-07 1.71289927e+01]] Unrelaxed Cell: [[17.13187516 0. 0. ] [ 0. 17.13187516 0. ] [ 0. 0. 17.13187516]] Supercell Size: 7 Unrelaxed Cell: [[19.98718768 0. 0. ] [ 0. 19.98718768 0. ] [ 0. 0. 19.98718768]] Unrelaxed Cell Vector: [19.98718768361, 0.0, 19.98718768361, 0.0, 0.0, 19.98718768361] Unrelaxed Cell Energy: -2752.90586235 Energy of Unrelaxed Cell With Vacancy: -2752.90586235 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 04:23:44 -2747.056022 0.3512 FIRE: 1 04:23:44 -2747.067034 0.3266 FIRE: 2 04:23:44 -2747.086183 0.2800 FIRE: 3 04:23:44 -2747.108791 0.2167 FIRE: 4 04:23:44 -2747.130069 0.1437 FIRE: 5 04:23:44 -2747.146696 0.0886 FIRE: 6 04:23:44 -2747.157535 0.0826 FIRE: 7 04:23:44 -2747.162910 0.0622 FIRE: 8 04:23:44 -2747.163600 0.0751 FIRE: 9 04:23:44 -2747.163914 0.0732 FIRE: 10 04:23:44 -2747.164512 0.0695 FIRE: 11 04:23:44 -2747.165338 0.0640 FIRE: 12 04:23:44 -2747.166312 0.0569 FIRE: 13 04:23:44 -2747.167345 0.0484 FIRE: 14 04:23:44 -2747.168344 0.0388 FIRE: 15 04:23:44 -2747.169225 0.0283 FIRE: 16 04:23:44 -2747.169982 0.0161 FIRE: 17 04:23:44 -2747.170499 0.0088 FIRE: 18 04:23:44 -2747.170699 0.0103 FIRE: 19 04:23:44 -2747.170708 0.0102 FIRE: 20 04:23:44 -2747.170726 0.0099 FIRE: 21 04:23:44 -2747.170751 0.0094 FIRE: 22 04:23:44 -2747.170783 0.0088 FIRE: 23 04:23:44 -2747.170821 0.0081 FIRE: 24 04:23:45 -2747.170863 0.0072 FIRE: 25 04:23:45 -2747.170907 0.0063 FIRE: 26 04:23:45 -2747.170956 0.0053 FIRE: 27 04:23:45 -2747.171010 0.0047 FIRE: 28 04:23:45 -2747.171065 0.0040 FIRE: 29 04:23:45 -2747.171119 0.0032 FIRE: 30 04:23:45 -2747.171169 0.0039 FIRE: 31 04:23:45 -2747.171215 0.0046 FIRE: 32 04:23:45 -2747.171258 0.0051 FIRE: 33 04:23:45 -2747.171302 0.0055 FIRE: 34 04:23:45 -2747.171348 0.0052 FIRE: 35 04:23:45 -2747.171394 0.0041 FIRE: 36 04:23:45 -2747.171431 0.0021 FIRE: 37 04:23:45 -2747.171446 0.0023 FIRE: 38 04:23:45 -2747.171447 0.0022 FIRE: 39 04:23:45 -2747.171449 0.0021 FIRE: 40 04:23:45 -2747.171451 0.0019 FIRE: 41 04:23:45 -2747.171454 0.0017 FIRE: 42 04:23:45 -2747.171457 0.0015 FIRE: 43 04:23:45 -2747.171460 0.0012 FIRE: 44 04:23:45 -2747.171462 0.0010 FIRE: 45 04:23:45 -2747.171465 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720972 Iterations: 236 Function evaluations: 473 Current VFE: 1.72097239688 Energy of Supercell: -2752.90586235 Unrelaxed Cell Volume: 7984.63506756 Current Relaxed Cell Volume: 7982.10712428 Current Relaxation Volume: 2.52794327421 Current Cell: [[1.99850815e+01 0.00000000e+00 0.00000000e+00] [5.30155348e-05 1.99850755e+01 0.00000000e+00] [3.88737303e-05 2.29767026e-05 1.99850774e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 04:23:57 -2747.171908 0.0016 FIRE: 1 04:23:57 -2747.171908 0.0015 FIRE: 2 04:23:57 -2747.171909 0.0014 FIRE: 3 04:23:57 -2747.171911 0.0012 FIRE: 4 04:23:57 -2747.171912 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 228 Function evaluations: 450 Current VFE: 1.72096782484 Energy of Supercell: -2752.90586235 Unrelaxed Cell Volume: 7984.63506756 Current Relaxed Cell Volume: 7982.10405148 Current Relaxation Volume: 2.53101607808 Current Cell: [[1.99850774e+01 0.00000000e+00 0.00000000e+00] [4.10354598e-06 1.99850724e+01 0.00000000e+00] [1.07457563e-05 3.77999776e-05 1.99850769e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 04:24:09 -2747.171912 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 188 Function evaluations: 390 Step Time Energy fmax FIRE: 0 04:24:19 -2747.171912 0.0009 FIRE: 1 04:24:19 -2747.171912 0.0009 FIRE: 2 04:24:19 -2747.171913 0.0008 FIRE: 3 04:24:19 -2747.171913 0.0007 FIRE: 4 04:24:19 -2747.171914 0.0006 FIRE: 5 04:24:19 -2747.171915 0.0004 FIRE: 6 04:24:19 -2747.171915 0.0002 FIRE: 7 04:24:19 -2747.171915 0.0001 FIRE: 8 04:24:19 -2747.171916 0.0001 FIRE: 9 04:24:19 -2747.171916 0.0003 FIRE: 10 04:24:19 -2747.171916 0.0002 FIRE: 11 04:24:19 -2747.171916 0.0002 FIRE: 12 04:24:19 -2747.171916 0.0002 FIRE: 13 04:24:19 -2747.171916 0.0002 FIRE: 14 04:24:19 -2747.171916 0.0002 FIRE: 15 04:24:19 -2747.171916 0.0002 FIRE: 16 04:24:19 -2747.171916 0.0001 FIRE: 17 04:24:19 -2747.171916 0.0001 FIRE: 18 04:24:19 -2747.171916 0.0001 FIRE: 19 04:24:19 -2747.171916 0.0001 Optimization terminated successfully. Current function value: 1.720964 Iterations: 213 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.72096408772 Vacancy Formation Energy (unrelaxed): 1.83685841262 Unrelaxed Cell Volume: 7984.63506756 Relaxed Cell Volume: 7982.10405148 Relaxation Volume: 2.53101607808 Relaxed Cell Vector: [19.985071131646023, 5.753960051262519e-06, 19.98507305669314, 1.1477552156633548e-05, 2.456608264814617e-06, 19.985070994532986] Unrelaxed Cell Vector: [19.98718768361, 0.0, 19.98718768361, 0.0, 0.0, 19.98718768361] Relaxed Cell: [[1.99850711e+01 0.00000000e+00 0.00000000e+00] [5.75396005e-06 1.99850731e+01 0.00000000e+00] [1.14775522e-05 2.45660826e-06 1.99850710e+01]] Unrelaxed Cell: [[19.98718768 0. 0. ] [ 0. 19.98718768 0. ] [ 0. 0. 19.98718768]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.836858412637639, 1.8368584126055794, 1.8368584126246787] Formation Energy By Size: [1.7207722094660767, 1.720881313215159, 1.7209640877231323] Relaxation Volume By Size: [2.5380878961182134, 2.535105931909129, 2.531016078083667] [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: [1.83685841 1.83685841] Fitting Results: (array([1.83685841e+00, 9.51213083e-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: [1.72077221 1.72088131] Fitting Results: (array([ 1.72103118, -0.03237144]), 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: [2.5380879 2.53510593] Fitting Results: (array([2.53100983, 0.88475861]), 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: [1.83685841 1.83685841] Fitting Results: (array([ 1.83685841e+00, -1.11421041e-08]), 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: [1.72088131 1.72096409] Fitting Results: (array([ 1.72110487, -0.04828817]), 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: [2.53510593 2.53101608] Fitting Results: (array([2.52406011, 2.38589835]), 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: [1.83685841 1.83685841 1.83685841] Fitting Results: (array([1.83685841e+00, 3.51699944e-09]), array([3.54643845e-22]), 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: [1.72077221 1.72088131 1.72096409] Fitting Results: (array([ 1.72106422, -0.0369915 ]), array([2.10612623e-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: [2.5380879 2.53510593 2.53101608] Fitting Results: (array([2.52789428, 1.32048542]), array([1.87335026e-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: [1.83685841 1.83685841 1.83685841] Fitting Results: (array([ 1.83685841e+00, -1.21916062e-07, 5.34722883e-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: [1.72077221 1.72088131 1.72096409] Fitting Results: (array([ 1.72118212, -0.13365399, 0.41207356]), 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: [2.5380879 2.53510593 2.53101608] Fitting Results: (array([ 2.51677411, 10.43692595, -38.8635124 ]), 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: [1.83685841 1.83685841 1.83685841] Fitting Results: (array([ 1.83685841e+00, -6.16741203e-08, 1.25352754e-06]), 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: [1.72077221 1.72088131 1.72096409] Fitting Results: (array([ 1.72116093, -0.08722974, 0.96600609]), 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: [2.5380879 2.53510593 2.53101608] Fitting Results: (array([ 2.51877336, 6.05855812, -91.10603736]), 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: [1.83685841 1.83685841 1.83685841] Fitting Results: (array([ 1.83685841e+00, -4.17912313e-08, 4.06214556e-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: [1.72077221 1.72088131 1.72096409] Fitting Results: (array([ 1.72114712, -0.07190738, 3.13041176]), 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: [2.5380879 2.53510593 2.53101608] Fitting Results: (array([ 2.52007517, 4.61347521, -295.23562482]), 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([1.8368584125615421, 1.8368584126571632]) list([1.8368584126044085]) list([1.8368584127574101]) list([1.8368584127299026]) list([1.8368584127119914])] Formation Energy Fits By Size: [list([1.72103118100236, 1.7211048695634648]) list([1.7210642154053721]) list([1.7211821237001061]) list([1.7211609254098212]) list([1.7211471221787775])] Relaxation Volume Fits By Size: [list([2.5310098272263213, 2.5240601062230374]) list([2.527894284175913]) list([2.5167741083970157]) list([2.5187733631119706]) list([2.5200751744551013])] [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" 1.8368584126571632 "source-unit" "eV" "source-std-uncert-value" 3.737117368908314e-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" 2.85531252623 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531252623 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531252623 "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" 4.012982306629077 "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" 2.85531252623 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85531252623 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85531252623 "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" 1.7211048695634648 "source-unit" "eV" "source-std-uncert-value" 7.734447410400907e-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" 2.85531252623 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531252623 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531252623 "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" 4.012982306629077 "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" 2.85531252623 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85531252623 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85531252623 "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" 2.5240601062230374 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008622185114594077 } "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" 2.85531252623 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531252623 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531252623 "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" ] } } ]