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_Han_Fe_2__MO_769582363439_004 [2.8553246259700003] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27662313 0. 0. ] [ 0. 14.27662313 0. ] [ 0. 0. 14.27662313]] Unrelaxed Cell Vector: [14.276623129850002, 0.0, 14.276623129850002, 0.0, 0.0, 14.276623129850002] Unrelaxed Cell Energy: -1030.60877518 Energy of Unrelaxed Cell With Vacancy: -1030.60877518 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:02:32 -1024.649981 0.3779 FIRE: 1 00:02:32 -1024.662344 0.3501 FIRE: 2 00:02:32 -1024.683676 0.2973 FIRE: 3 00:02:32 -1024.708478 0.2249 FIRE: 4 00:02:32 -1024.731202 0.1414 FIRE: 5 00:02:32 -1024.748302 0.0985 FIRE: 6 00:02:32 -1024.758990 0.0897 FIRE: 7 00:02:32 -1024.763985 0.0665 FIRE: 8 00:02:32 -1024.764220 0.0896 FIRE: 9 00:02:32 -1024.764609 0.0873 FIRE: 10 00:02:32 -1024.765349 0.0827 FIRE: 11 00:02:32 -1024.766365 0.0759 FIRE: 12 00:02:32 -1024.767558 0.0672 FIRE: 13 00:02:32 -1024.768812 0.0568 FIRE: 14 00:02:32 -1024.770008 0.0450 FIRE: 15 00:02:32 -1024.771041 0.0322 FIRE: 16 00:02:32 -1024.771896 0.0175 FIRE: 17 00:02:32 -1024.772424 0.0118 FIRE: 18 00:02:32 -1024.772536 0.0137 FIRE: 19 00:02:32 -1024.772546 0.0135 FIRE: 20 00:02:32 -1024.772564 0.0131 FIRE: 21 00:02:32 -1024.772591 0.0124 FIRE: 22 00:02:32 -1024.772624 0.0116 FIRE: 23 00:02:32 -1024.772662 0.0106 FIRE: 24 00:02:32 -1024.772703 0.0094 FIRE: 25 00:02:32 -1024.772744 0.0080 FIRE: 26 00:02:32 -1024.772787 0.0064 FIRE: 27 00:02:32 -1024.772829 0.0046 FIRE: 28 00:02:32 -1024.772866 0.0032 FIRE: 29 00:02:32 -1024.772892 0.0025 FIRE: 30 00:02:32 -1024.772905 0.0034 FIRE: 31 00:02:32 -1024.772904 0.0042 FIRE: 32 00:02:32 -1024.772905 0.0042 FIRE: 33 00:02:32 -1024.772906 0.0041 FIRE: 34 00:02:32 -1024.772908 0.0039 FIRE: 35 00:02:32 -1024.772911 0.0037 FIRE: 36 00:02:32 -1024.772914 0.0035 FIRE: 37 00:02:32 -1024.772917 0.0032 FIRE: 38 00:02:32 -1024.772921 0.0030 FIRE: 39 00:02:32 -1024.772924 0.0026 FIRE: 40 00:02:32 -1024.772929 0.0023 FIRE: 41 00:02:32 -1024.772932 0.0018 FIRE: 42 00:02:32 -1024.772936 0.0013 FIRE: 43 00:02:32 -1024.772938 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712048 Iterations: 294 Function evaluations: 547 Current VFE: 1.71204785324 Energy of Supercell: -1030.60877518 Unrelaxed Cell Volume: 2909.8894226 Current Relaxed Cell Volume: 2907.21541744 Current Relaxation Volume: 2.67400516517 Current Cell: [[1.42722494e+01 0.00000000e+00 0.00000000e+00] [6.27044959e-05 1.42722501e+01 0.00000000e+00] [3.88365503e-05 4.11390356e-05 1.42722465e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:02:42 -1024.774292 0.0033 FIRE: 1 00:02:42 -1024.774294 0.0031 FIRE: 2 00:02:42 -1024.774297 0.0026 FIRE: 3 00:02:42 -1024.774300 0.0020 FIRE: 4 00:02:42 -1024.774303 0.0013 FIRE: 5 00:02:42 -1024.774306 0.0013 FIRE: 6 00:02:42 -1024.774309 0.0010 FIRE: 7 00:02:42 -1024.774311 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 308 Function evaluations: 555 Current VFE: 1.71202922159 Energy of Supercell: -1030.60877518 Unrelaxed Cell Volume: 2909.8894226 Current Relaxed Cell Volume: 2907.19905824 Current Relaxation Volume: 2.69036436218 Current Cell: [[ 1.42722211e+01 0.00000000e+00 0.00000000e+00] [-4.62508151e-06 1.42722227e+01 0.00000000e+00] [ 1.69398560e-06 3.27107508e-05 1.42722220e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:02:52 -1024.774311 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 162 Function evaluations: 354 Step Time Energy fmax FIRE: 0 00:02:59 -1024.774311 0.0009 FIRE: 1 00:02:59 -1024.774311 0.0008 FIRE: 2 00:02:59 -1024.774311 0.0006 FIRE: 3 00:02:59 -1024.774312 0.0004 FIRE: 4 00:02:59 -1024.774312 0.0003 FIRE: 5 00:02:59 -1024.774312 0.0005 FIRE: 6 00:02:59 -1024.774312 0.0006 FIRE: 7 00:02:59 -1024.774313 0.0005 FIRE: 8 00:02:59 -1024.774313 0.0004 FIRE: 9 00:02:59 -1024.774313 0.0002 FIRE: 10 00:02:59 -1024.774313 0.0002 FIRE: 11 00:02:59 -1024.774313 0.0002 FIRE: 12 00:02:59 -1024.774313 0.0002 FIRE: 13 00:02:59 -1024.774313 0.0001 FIRE: 14 00:02:59 -1024.774313 0.0001 FIRE: 15 00:02:59 -1024.774313 0.0001 FIRE: 16 00:02:59 -1024.774313 0.0000 FIRE: 17 00:02:59 -1024.774313 0.0000 FIRE: 18 00:02:59 -1024.774313 0.0001 FIRE: 19 00:02:59 -1024.774313 0.0001 Optimization terminated successfully. Current function value: 1.712027 Iterations: 238 Function evaluations: 523 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.71202725441 Vacancy Formation Energy (unrelaxed): 1.83635935815 Unrelaxed Cell Volume: 2909.8894226 Relaxed Cell Volume: 2907.19905824 Relaxation Volume: 2.69036436218 Relaxed Cell Vector: [14.272220044327542, -6.98021280469155e-06, 14.27221829407975, 2.0307902772346407e-06, -1.4269549322195051e-07, 14.272217567389866] Unrelaxed Cell Vector: [14.276623129850002, 0.0, 14.276623129850002, 0.0, 0.0, 14.276623129850002] Relaxed Cell: [[ 1.42722200e+01 0.00000000e+00 0.00000000e+00] [-6.98021280e-06 1.42722183e+01 0.00000000e+00] [ 2.03079028e-06 -1.42695493e-07 1.42722176e+01]] Unrelaxed Cell: [[14.27662313 0. 0. ] [ 0. 14.27662313 0. ] [ 0. 0. 14.27662313]] Supercell Size: 6 Unrelaxed Cell: [[17.13194776 0. 0. ] [ 0. 17.13194776 0. ] [ 0. 0. 17.13194776]] Unrelaxed Cell Vector: [17.13194775582, 0.0, 17.13194775582, 0.0, 0.0, 17.13194775582] Unrelaxed Cell Energy: -1780.89196352 Energy of Unrelaxed Cell With Vacancy: -1780.89196352 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:03:08 -1774.933169 0.3779 FIRE: 1 00:03:08 -1774.945532 0.3501 FIRE: 2 00:03:08 -1774.966864 0.2973 FIRE: 3 00:03:08 -1774.991667 0.2249 FIRE: 4 00:03:08 -1775.014391 0.1414 FIRE: 5 00:03:08 -1775.031492 0.0985 FIRE: 6 00:03:08 -1775.042182 0.0897 FIRE: 7 00:03:08 -1775.047181 0.0665 FIRE: 8 00:03:08 -1775.047419 0.0896 FIRE: 9 00:03:08 -1775.047809 0.0872 FIRE: 10 00:03:08 -1775.048550 0.0826 FIRE: 11 00:03:08 -1775.049568 0.0759 FIRE: 12 00:03:08 -1775.050765 0.0672 FIRE: 13 00:03:08 -1775.052024 0.0568 FIRE: 14 00:03:08 -1775.053230 0.0450 FIRE: 15 00:03:08 -1775.054277 0.0322 FIRE: 16 00:03:08 -1775.055154 0.0175 FIRE: 17 00:03:08 -1775.055721 0.0119 FIRE: 18 00:03:08 -1775.055897 0.0137 FIRE: 19 00:03:08 -1775.055908 0.0135 FIRE: 20 00:03:09 -1775.055930 0.0130 FIRE: 21 00:03:09 -1775.055962 0.0124 FIRE: 22 00:03:09 -1775.056002 0.0116 FIRE: 23 00:03:09 -1775.056049 0.0105 FIRE: 24 00:03:09 -1775.056099 0.0094 FIRE: 25 00:03:09 -1775.056152 0.0081 FIRE: 26 00:03:09 -1775.056210 0.0065 FIRE: 27 00:03:09 -1775.056269 0.0046 FIRE: 28 00:03:09 -1775.056328 0.0036 FIRE: 29 00:03:09 -1775.056380 0.0029 FIRE: 30 00:03:09 -1775.056422 0.0039 FIRE: 31 00:03:09 -1775.056453 0.0047 FIRE: 32 00:03:09 -1775.056476 0.0056 FIRE: 33 00:03:09 -1775.056496 0.0061 FIRE: 34 00:03:09 -1775.056519 0.0057 FIRE: 35 00:03:09 -1775.056542 0.0044 FIRE: 36 00:03:09 -1775.056558 0.0023 FIRE: 37 00:03:09 -1775.056556 0.0024 FIRE: 38 00:03:09 -1775.056557 0.0023 FIRE: 39 00:03:09 -1775.056560 0.0022 FIRE: 40 00:03:09 -1775.056564 0.0020 FIRE: 41 00:03:09 -1775.056569 0.0018 FIRE: 42 00:03:09 -1775.056574 0.0015 FIRE: 43 00:03:09 -1775.056579 0.0015 FIRE: 44 00:03:09 -1775.056583 0.0014 FIRE: 45 00:03:09 -1775.056587 0.0012 FIRE: 46 00:03:09 -1775.056591 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712147 Iterations: 444 Function evaluations: 779 Current VFE: 1.71214671003 Energy of Supercell: -1780.89196352 Unrelaxed Cell Volume: 5028.28892226 Current Relaxed Cell Volume: 5025.60612885 Current Relaxation Volume: 2.68279340812 Current Cell: [[1.71289005e+01 0.00000000e+00 0.00000000e+00] [1.48144712e-07 1.71289007e+01 0.00000000e+00] [2.53523848e-07 7.02906015e-07 1.71288998e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:03:25 -1775.057382 0.0018 FIRE: 1 00:03:25 -1775.057383 0.0017 FIRE: 2 00:03:25 -1775.057384 0.0015 FIRE: 3 00:03:25 -1775.057386 0.0013 FIRE: 4 00:03:25 -1775.057387 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 144 Function evaluations: 324 Current VFE: 1.71214096276 Energy of Supercell: -1780.89196352 Unrelaxed Cell Volume: 5028.28892226 Current Relaxed Cell Volume: 5025.60266214 Current Relaxation Volume: 2.68626011575 Current Cell: [[1.71288963e+01 0.00000000e+00 0.00000000e+00] [1.49275172e-07 1.71288973e+01 0.00000000e+00] [2.60602289e-07 6.96460921e-07 1.71288956e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:03:32 -1775.057387 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 118 Function evaluations: 282 Step Time Energy fmax FIRE: 0 00:03:37 -1775.057387 0.0009 FIRE: 1 00:03:37 -1775.057388 0.0009 FIRE: 2 00:03:37 -1775.057388 0.0008 FIRE: 3 00:03:37 -1775.057389 0.0006 FIRE: 4 00:03:37 -1775.057389 0.0005 FIRE: 5 00:03:37 -1775.057390 0.0003 FIRE: 6 00:03:37 -1775.057390 0.0002 FIRE: 7 00:03:37 -1775.057391 0.0001 FIRE: 8 00:03:37 -1775.057391 0.0003 FIRE: 9 00:03:37 -1775.057391 0.0003 FIRE: 10 00:03:37 -1775.057391 0.0002 FIRE: 11 00:03:37 -1775.057391 0.0002 FIRE: 12 00:03:37 -1775.057391 0.0002 FIRE: 13 00:03:37 -1775.057391 0.0002 FIRE: 14 00:03:37 -1775.057391 0.0002 FIRE: 15 00:03:37 -1775.057391 0.0002 FIRE: 16 00:03:37 -1775.057391 0.0001 FIRE: 17 00:03:37 -1775.057391 0.0001 FIRE: 18 00:03:37 -1775.057391 0.0001 FIRE: 19 00:03:37 -1775.057391 0.0000 Optimization terminated successfully. Current function value: 1.712138 Iterations: 201 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.71213774209 Vacancy Formation Energy (unrelaxed): 1.83635935817 Unrelaxed Cell Volume: 5028.28892226 Relaxed Cell Volume: 5025.60266214 Relaxation Volume: 2.68626011575 Relaxed Cell Vector: [17.12889347120841, 1.531157330606757e-07, 17.12889253199136, 2.673877939129004e-07, 7.112529686546372e-07, 17.12889216258158] Unrelaxed Cell Vector: [17.13194775582, 0.0, 17.13194775582, 0.0, 0.0, 17.13194775582] Relaxed Cell: [[1.71288935e+01 0.00000000e+00 0.00000000e+00] [1.53115733e-07 1.71288925e+01 0.00000000e+00] [2.67387794e-07 7.11252969e-07 1.71288922e+01]] Unrelaxed Cell: [[17.13194776 0. 0. ] [ 0. 17.13194776 0. ] [ 0. 0. 17.13194776]] Supercell Size: 7 Unrelaxed Cell: [[19.98727238 0. 0. ] [ 0. 19.98727238 0. ] [ 0. 0. 19.98727238]] Unrelaxed Cell Vector: [19.987272381790003, 0.0, 19.987272381790003, 0.0, 0.0, 19.987272381790003] Unrelaxed Cell Energy: -2827.9904791 Energy of Unrelaxed Cell With Vacancy: -2827.9904791 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:03:47 -2822.031685 0.3779 FIRE: 1 00:03:47 -2822.044048 0.3501 FIRE: 2 00:03:47 -2822.065380 0.2973 FIRE: 3 00:03:47 -2822.090182 0.2249 FIRE: 4 00:03:47 -2822.112906 0.1414 FIRE: 5 00:03:47 -2822.130008 0.0985 FIRE: 6 00:03:47 -2822.140698 0.0897 FIRE: 7 00:03:47 -2822.145697 0.0665 FIRE: 8 00:03:47 -2822.145936 0.0896 FIRE: 9 00:03:47 -2822.146325 0.0872 FIRE: 10 00:03:47 -2822.147066 0.0826 FIRE: 11 00:03:47 -2822.148085 0.0759 FIRE: 12 00:03:47 -2822.149282 0.0672 FIRE: 13 00:03:47 -2822.150541 0.0568 FIRE: 14 00:03:47 -2822.151748 0.0450 FIRE: 15 00:03:47 -2822.152797 0.0322 FIRE: 16 00:03:47 -2822.153676 0.0175 FIRE: 17 00:03:47 -2822.154248 0.0119 FIRE: 18 00:03:47 -2822.154433 0.0137 FIRE: 19 00:03:47 -2822.154445 0.0135 FIRE: 20 00:03:47 -2822.154468 0.0130 FIRE: 21 00:03:47 -2822.154501 0.0124 FIRE: 22 00:03:47 -2822.154542 0.0115 FIRE: 23 00:03:47 -2822.154591 0.0105 FIRE: 24 00:03:47 -2822.154643 0.0094 FIRE: 25 00:03:47 -2822.154699 0.0081 FIRE: 26 00:03:48 -2822.154760 0.0065 FIRE: 27 00:03:48 -2822.154824 0.0047 FIRE: 28 00:03:48 -2822.154889 0.0038 FIRE: 29 00:03:48 -2822.154949 0.0030 FIRE: 30 00:03:48 -2822.155002 0.0040 FIRE: 31 00:03:48 -2822.155047 0.0048 FIRE: 32 00:03:48 -2822.155088 0.0057 FIRE: 33 00:03:48 -2822.155130 0.0062 FIRE: 34 00:03:48 -2822.155177 0.0059 FIRE: 35 00:03:48 -2822.155227 0.0046 FIRE: 36 00:03:48 -2822.155269 0.0024 FIRE: 37 00:03:48 -2822.155286 0.0027 FIRE: 38 00:03:48 -2822.155287 0.0026 FIRE: 39 00:03:48 -2822.155289 0.0025 FIRE: 40 00:03:48 -2822.155292 0.0023 FIRE: 41 00:03:48 -2822.155296 0.0020 FIRE: 42 00:03:48 -2822.155300 0.0017 FIRE: 43 00:03:48 -2822.155304 0.0013 FIRE: 44 00:03:48 -2822.155307 0.0013 FIRE: 45 00:03:48 -2822.155310 0.0011 FIRE: 46 00:03:48 -2822.155312 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712234 Iterations: 287 Function evaluations: 564 Current VFE: 1.71223382349 Energy of Supercell: -2827.9904791 Unrelaxed Cell Volume: 7984.73657562 Current Relaxed Cell Volume: 7982.05612439 Current Relaxation Volume: 2.68045123393 Current Cell: [[1.99850365e+01 0.00000000e+00 0.00000000e+00] [2.90591460e-05 1.99850354e+01 0.00000000e+00] [2.91578023e-05 3.93261318e-05 1.99850348e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:04:07 -2822.155810 0.0013 FIRE: 1 00:04:07 -2822.155811 0.0013 FIRE: 2 00:04:07 -2822.155812 0.0012 FIRE: 3 00:04:07 -2822.155813 0.0011 FIRE: 4 00:04:07 -2822.155814 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 252 Function evaluations: 481 Current VFE: 1.71223002818 Energy of Supercell: -2827.9904791 Unrelaxed Cell Volume: 7984.73657562 Current Relaxed Cell Volume: 7982.05369648 Current Relaxation Volume: 2.68287913927 Current Cell: [[ 1.99850340e+01 0.00000000e+00 0.00000000e+00] [ 1.16502331e-06 1.99850327e+01 0.00000000e+00] [ 5.76516039e-07 -9.04258031e-07 1.99850339e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:04:22 -2822.155814 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 122 Function evaluations: 286 Step Time Energy fmax FIRE: 0 00:04:30 -2822.155814 0.0009 FIRE: 1 00:04:30 -2822.155814 0.0008 FIRE: 2 00:04:30 -2822.155814 0.0008 FIRE: 3 00:04:30 -2822.155815 0.0006 FIRE: 4 00:04:30 -2822.155815 0.0005 FIRE: 5 00:04:30 -2822.155816 0.0003 FIRE: 6 00:04:30 -2822.155816 0.0002 FIRE: 7 00:04:30 -2822.155816 0.0001 FIRE: 8 00:04:30 -2822.155817 0.0001 FIRE: 9 00:04:30 -2822.155817 0.0002 FIRE: 10 00:04:30 -2822.155817 0.0002 FIRE: 11 00:04:30 -2822.155817 0.0002 FIRE: 12 00:04:30 -2822.155817 0.0002 FIRE: 13 00:04:30 -2822.155817 0.0002 FIRE: 14 00:04:30 -2822.155817 0.0002 FIRE: 15 00:04:30 -2822.155817 0.0002 FIRE: 16 00:04:30 -2822.155817 0.0001 FIRE: 17 00:04:30 -2822.155817 0.0001 FIRE: 18 00:04:30 -2822.155817 0.0001 FIRE: 19 00:04:30 -2822.155817 0.0000 Optimization terminated successfully. Current function value: 1.712227 Iterations: 191 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7122271233 Vacancy Formation Energy (unrelaxed): 1.83635935815 Unrelaxed Cell Volume: 7984.73657562 Relaxed Cell Volume: 7982.05369648 Relaxation Volume: 2.68287913927 Relaxed Cell Vector: [19.985030352642227, 1.1781525951224707e-06, 19.985029847174822, 5.694427500929275e-07, -9.287412271612446e-07, 19.985028985556667] Unrelaxed Cell Vector: [19.987272381790003, 0.0, 19.987272381790003, 0.0, 0.0, 19.987272381790003] Relaxed Cell: [[ 1.99850304e+01 0.00000000e+00 0.00000000e+00] [ 1.17815260e-06 1.99850298e+01 0.00000000e+00] [ 5.69442750e-07 -9.28741227e-07 1.99850290e+01]] Unrelaxed Cell: [[19.98727238 0. 0. ] [ 0. 19.98727238 0. ] [ 0. 0. 19.98727238]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8363593581491386, 1.836359358166419, 1.8363593581525492] Formation Energy By Size: [1.7120272544088948, 1.7121377420937733, 1.7122271232983621] Relaxation Volume By Size: [2.6903643621767515, 2.6862601157527024, 2.6828791392717903] [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: [1.83635936 1.83635936] Fitting Results: (array([ 1.83635936e+00, -5.12725597e-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: [1.71202725 1.71213774] Fitting Results: (array([ 1.71228951, -0.03278206]), 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: [2.69036436 2.68626012] Fitting Results: (array([2.68062241, 1.21774344]), 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: [1.83635936 1.83635936] Fitting Results: (array([1.83635936e+00, 8.09109141e-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: [1.71213774 1.71222712] Fitting Results: (array([ 1.71237914, -0.05214232]), 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: [2.68626012 2.68287914] Fitting Results: (array([2.67712882, 1.97236052]), 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: [1.83635936 1.83635936 1.83635936] Fitting Results: (array([ 1.83635936e+00, -1.29034112e-09]), array([1.45255826e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71232969, -0.03840165]), array([3.11601194e-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: [2.69036436 2.68626012 2.68287914] Fitting Results: (array([2.67905624, 1.43678161]), array([4.73401897e-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: [1.83635936 1.83635936 1.83635936] Fitting Results: (array([ 1.83635936e+00, 7.89850797e-08, -3.42215232e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71247311, -0.15597675, 0.50122429]), 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: [2.69036436 2.68626012 2.68287914] Fitting Results: (array([ 2.67346617, 6.01958058, -19.5365356 ]), 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: [1.83635936 1.83635936 1.83635936] Fitting Results: (array([ 1.83635936e+00, 4.04310718e-08, -8.02240246e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71244733, -0.09950876, 1.17499826]), 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: [2.69036436 2.68626012 2.68287914] Fitting Results: (array([ 2.67447119, 3.81859221, -45.79864847]), 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: [1.83635936 1.83635936 1.83635936] Fitting Results: (array([ 1.83635936e+00, 2.77062985e-08, -2.59971685e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71243054, -0.08087147, 3.80766582]), 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: [2.69036436 2.68626012 2.68287914] Fitting Results: (array([ 2.67512561, 3.09215469, -148.41379328]), 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([1.8363593581901565, 1.8363593581289601]) list([1.8363593581627224]) list([1.836359358064802]) list([1.8363593580824067]) list([1.8363593580938704])] Formation Energy Fits By Size: [list([1.7122895108916836, 1.712379141725065]) list([1.7123296921766455]) list([1.7124731095342545]) list([1.7124473250651862]) list([1.7124305355515452])] Relaxation Volume Fits By Size: [list([2.6806224146207676, 2.6771288170680343]) list([2.6790562433210567]) list([2.6734661744724275]) list([2.674471191994161]) list([2.675125607462111])] [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" 1.8363593581289601 "source-unit" "eV" "source-std-uncert-value" 2.9048842414149566e-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" 2.8553246259700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553246259700003 "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" 4.122435100732815 "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" 2.8553246259700003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553246259700003 "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" 1.712379141725065 "source-unit" "eV" "source-std-uncert-value" 9.401269869725377e-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" 2.8553246259700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553246259700003 "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" 4.122435100732815 "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" 2.8553246259700003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553246259700003 "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" 2.6771288170680343 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005863747429565124 } "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" 2.8553246259700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553246259700003 "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" ] } } ]