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 model_Fe_PF_mendelev__MO_856295952425_001 [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 21:57:09 -1024.649981 0.3779 FIRE: 1 21:57:09 -1024.662344 0.3501 FIRE: 2 21:57:09 -1024.683676 0.2973 FIRE: 3 21:57:09 -1024.708478 0.2249 FIRE: 4 21:57:09 -1024.731202 0.1414 FIRE: 5 21:57:09 -1024.748302 0.0985 FIRE: 6 21:57:09 -1024.758990 0.0897 FIRE: 7 21:57:09 -1024.763985 0.0665 FIRE: 8 21:57:09 -1024.764220 0.0896 FIRE: 9 21:57:09 -1024.764609 0.0873 FIRE: 10 21:57:09 -1024.765349 0.0827 FIRE: 11 21:57:09 -1024.766365 0.0759 FIRE: 12 21:57:09 -1024.767558 0.0672 FIRE: 13 21:57:09 -1024.768812 0.0568 FIRE: 14 21:57:09 -1024.770008 0.0450 FIRE: 15 21:57:10 -1024.771041 0.0322 FIRE: 16 21:57:10 -1024.771896 0.0175 FIRE: 17 21:57:10 -1024.772424 0.0118 FIRE: 18 21:57:10 -1024.772536 0.0137 FIRE: 19 21:57:10 -1024.772546 0.0135 FIRE: 20 21:57:10 -1024.772564 0.0131 FIRE: 21 21:57:10 -1024.772591 0.0124 FIRE: 22 21:57:10 -1024.772624 0.0116 FIRE: 23 21:57:10 -1024.772662 0.0106 FIRE: 24 21:57:10 -1024.772703 0.0094 FIRE: 25 21:57:10 -1024.772744 0.0080 FIRE: 26 21:57:10 -1024.772787 0.0064 FIRE: 27 21:57:10 -1024.772829 0.0046 FIRE: 28 21:57:10 -1024.772866 0.0032 FIRE: 29 21:57:10 -1024.772892 0.0025 FIRE: 30 21:57:10 -1024.772905 0.0034 FIRE: 31 21:57:10 -1024.772904 0.0042 FIRE: 32 21:57:10 -1024.772905 0.0042 FIRE: 33 21:57:10 -1024.772906 0.0041 FIRE: 34 21:57:10 -1024.772908 0.0039 FIRE: 35 21:57:10 -1024.772911 0.0037 FIRE: 36 21:57:10 -1024.772914 0.0035 FIRE: 37 21:57:10 -1024.772917 0.0032 FIRE: 38 21:57:10 -1024.772921 0.0030 FIRE: 39 21:57:10 -1024.772924 0.0026 FIRE: 40 21:57:10 -1024.772929 0.0023 FIRE: 41 21:57:10 -1024.772932 0.0018 FIRE: 42 21:57:10 -1024.772936 0.0013 FIRE: 43 21:57:10 -1024.772938 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712048 Iterations: 355 Function evaluations: 641 Current VFE: 1.71204784567 Energy of Supercell: -1030.60877518 Unrelaxed Cell Volume: 2909.8894226 Current Relaxed Cell Volume: 2907.21549261 Current Relaxation Volume: 2.67392999758 Current Cell: [[1.42722520e+01 0.00000000e+00 0.00000000e+00] [3.37162206e-05 1.42722461e+01 0.00000000e+00] [4.82384588e-05 4.67246454e-05 1.42722484e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:25 -1024.774292 0.0033 FIRE: 1 21:57:25 -1024.774294 0.0031 FIRE: 2 21:57:25 -1024.774297 0.0026 FIRE: 3 21:57:25 -1024.774300 0.0020 FIRE: 4 21:57:25 -1024.774303 0.0013 FIRE: 5 21:57:25 -1024.774306 0.0013 FIRE: 6 21:57:25 -1024.774309 0.0010 FIRE: 7 21:57:25 -1024.774311 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 240 Function evaluations: 465 Current VFE: 1.71202923172 Energy of Supercell: -1030.60877518 Unrelaxed Cell Volume: 2909.8894226 Current Relaxed Cell Volume: 2907.19916773 Current Relaxation Volume: 2.69025487301 Current Cell: [[1.42722233e+01 0.00000000e+00 0.00000000e+00] [4.90248490e-05 1.42722219e+01 0.00000000e+00] [5.54023846e-06 2.56227574e-05 1.42722210e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:36 -1024.774311 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 205 Function evaluations: 425 Step Time Energy fmax FIRE: 0 21:57:46 -1024.774311 0.0009 FIRE: 1 21:57:46 -1024.774311 0.0008 FIRE: 2 21:57:46 -1024.774311 0.0006 FIRE: 3 21:57:46 -1024.774312 0.0004 FIRE: 4 21:57:46 -1024.774312 0.0003 FIRE: 5 21:57:46 -1024.774312 0.0005 FIRE: 6 21:57:46 -1024.774312 0.0006 FIRE: 7 21:57:46 -1024.774313 0.0005 FIRE: 8 21:57:46 -1024.774313 0.0004 FIRE: 9 21:57:46 -1024.774313 0.0002 FIRE: 10 21:57:46 -1024.774313 0.0002 FIRE: 11 21:57:46 -1024.774313 0.0002 FIRE: 12 21:57:46 -1024.774313 0.0002 FIRE: 13 21:57:46 -1024.774313 0.0001 FIRE: 14 21:57:46 -1024.774313 0.0001 FIRE: 15 21:57:46 -1024.774313 0.0001 FIRE: 16 21:57:46 -1024.774313 0.0000 FIRE: 17 21:57:46 -1024.774313 0.0000 FIRE: 18 21:57:46 -1024.774313 0.0001 FIRE: 19 21:57:46 -1024.774313 0.0001 Optimization terminated successfully. Current function value: 1.712027 Iterations: 311 Function evaluations: 627 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.71202725505 Vacancy Formation Energy (unrelaxed): 1.83635935815 Unrelaxed Cell Volume: 2909.8894226 Relaxed Cell Volume: 2907.19916773 Relaxation Volume: 2.69025487301 Relaxed Cell Vector: [14.272218131687392, 1.2189388649795197e-06, 14.272218119630256, 1.3204729658235143e-05, 1.734119064459026e-06, 14.272219312220198] Unrelaxed Cell Vector: [14.276623129850002, 0.0, 14.276623129850002, 0.0, 0.0, 14.276623129850002] Relaxed Cell: [[1.42722181e+01 0.00000000e+00 0.00000000e+00] [1.21893886e-06 1.42722181e+01 0.00000000e+00] [1.32047297e-05 1.73411906e-06 1.42722193e+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 21:58:01 -1774.933169 0.3779 FIRE: 1 21:58:01 -1774.945532 0.3501 FIRE: 2 21:58:01 -1774.966864 0.2973 FIRE: 3 21:58:01 -1774.991667 0.2249 FIRE: 4 21:58:01 -1775.014391 0.1414 FIRE: 5 21:58:01 -1775.031492 0.0985 FIRE: 6 21:58:01 -1775.042182 0.0897 FIRE: 7 21:58:01 -1775.047181 0.0665 FIRE: 8 21:58:01 -1775.047419 0.0896 FIRE: 9 21:58:01 -1775.047809 0.0872 FIRE: 10 21:58:01 -1775.048550 0.0826 FIRE: 11 21:58:01 -1775.049568 0.0759 FIRE: 12 21:58:01 -1775.050765 0.0672 FIRE: 13 21:58:01 -1775.052024 0.0568 FIRE: 14 21:58:01 -1775.053230 0.0450 FIRE: 15 21:58:01 -1775.054277 0.0322 FIRE: 16 21:58:01 -1775.055154 0.0175 FIRE: 17 21:58:01 -1775.055721 0.0119 FIRE: 18 21:58:01 -1775.055897 0.0137 FIRE: 19 21:58:01 -1775.055908 0.0135 FIRE: 20 21:58:01 -1775.055930 0.0130 FIRE: 21 21:58:01 -1775.055962 0.0124 FIRE: 22 21:58:01 -1775.056002 0.0116 FIRE: 23 21:58:01 -1775.056049 0.0105 FIRE: 24 21:58:01 -1775.056099 0.0094 FIRE: 25 21:58:01 -1775.056152 0.0081 FIRE: 26 21:58:01 -1775.056210 0.0065 FIRE: 27 21:58:01 -1775.056269 0.0046 FIRE: 28 21:58:01 -1775.056328 0.0036 FIRE: 29 21:58:01 -1775.056380 0.0029 FIRE: 30 21:58:01 -1775.056422 0.0039 FIRE: 31 21:58:01 -1775.056453 0.0047 FIRE: 32 21:58:01 -1775.056476 0.0056 FIRE: 33 21:58:01 -1775.056496 0.0061 FIRE: 34 21:58:01 -1775.056519 0.0057 FIRE: 35 21:58:01 -1775.056542 0.0044 FIRE: 36 21:58:01 -1775.056558 0.0023 FIRE: 37 21:58:01 -1775.056556 0.0024 FIRE: 38 21:58:01 -1775.056557 0.0023 FIRE: 39 21:58:01 -1775.056560 0.0022 FIRE: 40 21:58:01 -1775.056564 0.0020 FIRE: 41 21:58:01 -1775.056569 0.0018 FIRE: 42 21:58:01 -1775.056574 0.0015 FIRE: 43 21:58:01 -1775.056579 0.0015 FIRE: 44 21:58:01 -1775.056583 0.0014 FIRE: 45 21:58:01 -1775.056587 0.0012 FIRE: 46 21:58:01 -1775.056591 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712147 Iterations: 372 Function evaluations: 684 Current VFE: 1.71214671061 Energy of Supercell: -1780.89196352 Unrelaxed Cell Volume: 5028.28892226 Current Relaxed Cell Volume: 5025.60435365 Current Relaxation Volume: 2.684568604 Current Cell: [[ 1.71288950e+01 0.00000000e+00 0.00000000e+00] [ 2.72353759e-06 1.71289020e+01 0.00000000e+00] [-4.95292630e-06 5.90955789e-07 1.71288981e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:26 -1775.057382 0.0018 FIRE: 1 21:58:26 -1775.057383 0.0017 FIRE: 2 21:58:26 -1775.057384 0.0015 FIRE: 3 21:58:26 -1775.057386 0.0013 FIRE: 4 21:58:26 -1775.057387 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 157 Function evaluations: 343 Current VFE: 1.71214096229 Energy of Supercell: -1780.89196352 Unrelaxed Cell Volume: 5028.28892226 Current Relaxed Cell Volume: 5025.60241116 Current Relaxation Volume: 2.68651110196 Current Cell: [[ 1.71288968e+01 0.00000000e+00 0.00000000e+00] [ 2.68157456e-06 1.71288958e+01 0.00000000e+00] [-5.00654192e-06 6.00941615e-07 1.71288958e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:38 -1775.057387 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 137 Function evaluations: 313 Step Time Energy fmax FIRE: 0 21:58:49 -1775.057387 0.0009 FIRE: 1 21:58:49 -1775.057388 0.0009 FIRE: 2 21:58:49 -1775.057388 0.0008 FIRE: 3 21:58:49 -1775.057389 0.0006 FIRE: 4 21:58:49 -1775.057389 0.0005 FIRE: 5 21:58:49 -1775.057390 0.0003 FIRE: 6 21:58:49 -1775.057390 0.0002 FIRE: 7 21:58:49 -1775.057391 0.0001 FIRE: 8 21:58:49 -1775.057391 0.0003 FIRE: 9 21:58:49 -1775.057391 0.0003 FIRE: 10 21:58:49 -1775.057391 0.0002 FIRE: 11 21:58:49 -1775.057391 0.0002 FIRE: 12 21:58:49 -1775.057391 0.0002 FIRE: 13 21:58:49 -1775.057391 0.0002 FIRE: 14 21:58:49 -1775.057391 0.0002 FIRE: 15 21:58:49 -1775.057391 0.0002 FIRE: 16 21:58:50 -1775.057391 0.0001 FIRE: 17 21:58:50 -1775.057391 0.0001 FIRE: 18 21:58:50 -1775.057391 0.0001 FIRE: 19 21:58:50 -1775.057391 0.0000 Optimization terminated successfully. Current function value: 1.712138 Iterations: 199 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.71213774227 Vacancy Formation Energy (unrelaxed): 1.83635935817 Unrelaxed Cell Volume: 5028.28892226 Relaxed Cell Volume: 5025.60241116 Relaxation Volume: 2.68651110196 Relaxed Cell Vector: [17.128892070510965, 2.72621162876584e-06, 17.128893312551227, -5.167790950993418e-06, 6.129869717013185e-07, 17.12889284279895] Unrelaxed Cell Vector: [17.13194775582, 0.0, 17.13194775582, 0.0, 0.0, 17.13194775582] Relaxed Cell: [[ 1.71288921e+01 0.00000000e+00 0.00000000e+00] [ 2.72621163e-06 1.71288933e+01 0.00000000e+00] [-5.16779095e-06 6.12986972e-07 1.71288928e+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 21:59:05 -2822.031685 0.3779 FIRE: 1 21:59:05 -2822.044048 0.3501 FIRE: 2 21:59:05 -2822.065380 0.2973 FIRE: 3 21:59:05 -2822.090182 0.2249 FIRE: 4 21:59:05 -2822.112906 0.1414 FIRE: 5 21:59:05 -2822.130008 0.0985 FIRE: 6 21:59:05 -2822.140698 0.0897 FIRE: 7 21:59:05 -2822.145697 0.0665 FIRE: 8 21:59:05 -2822.145936 0.0896 FIRE: 9 21:59:05 -2822.146325 0.0872 FIRE: 10 21:59:05 -2822.147066 0.0826 FIRE: 11 21:59:05 -2822.148085 0.0759 FIRE: 12 21:59:05 -2822.149282 0.0672 FIRE: 13 21:59:05 -2822.150541 0.0568 FIRE: 14 21:59:05 -2822.151748 0.0450 FIRE: 15 21:59:05 -2822.152797 0.0322 FIRE: 16 21:59:05 -2822.153676 0.0175 FIRE: 17 21:59:05 -2822.154248 0.0119 FIRE: 18 21:59:05 -2822.154433 0.0137 FIRE: 19 21:59:05 -2822.154445 0.0135 FIRE: 20 21:59:05 -2822.154468 0.0130 FIRE: 21 21:59:05 -2822.154501 0.0124 FIRE: 22 21:59:05 -2822.154542 0.0115 FIRE: 23 21:59:05 -2822.154591 0.0105 FIRE: 24 21:59:05 -2822.154643 0.0094 FIRE: 25 21:59:05 -2822.154699 0.0081 FIRE: 26 21:59:05 -2822.154760 0.0065 FIRE: 27 21:59:05 -2822.154824 0.0047 FIRE: 28 21:59:05 -2822.154889 0.0038 FIRE: 29 21:59:05 -2822.154949 0.0030 FIRE: 30 21:59:05 -2822.155002 0.0040 FIRE: 31 21:59:05 -2822.155047 0.0048 FIRE: 32 21:59:05 -2822.155088 0.0057 FIRE: 33 21:59:06 -2822.155130 0.0062 FIRE: 34 21:59:06 -2822.155177 0.0059 FIRE: 35 21:59:06 -2822.155227 0.0046 FIRE: 36 21:59:06 -2822.155269 0.0024 FIRE: 37 21:59:06 -2822.155286 0.0027 FIRE: 38 21:59:06 -2822.155287 0.0026 FIRE: 39 21:59:06 -2822.155289 0.0025 FIRE: 40 21:59:06 -2822.155292 0.0023 FIRE: 41 21:59:06 -2822.155296 0.0020 FIRE: 42 21:59:06 -2822.155300 0.0017 FIRE: 43 21:59:06 -2822.155304 0.0013 FIRE: 44 21:59:06 -2822.155307 0.0013 FIRE: 45 21:59:06 -2822.155310 0.0011 FIRE: 46 21:59:06 -2822.155312 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712234 Iterations: 285 Function evaluations: 547 Current VFE: 1.71223383278 Energy of Supercell: -2827.9904791 Unrelaxed Cell Volume: 7984.73657562 Current Relaxed Cell Volume: 7982.05656148 Current Relaxation Volume: 2.68001414021 Current Cell: [[1.99850359e+01 0.00000000e+00 0.00000000e+00] [2.94420808e-05 1.99850361e+01 0.00000000e+00] [4.08001725e-05 4.45897793e-05 1.99850359e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:33 -2822.155810 0.0013 FIRE: 1 21:59:33 -2822.155811 0.0013 FIRE: 2 21:59:33 -2822.155812 0.0012 FIRE: 3 21:59:33 -2822.155813 0.0011 FIRE: 4 21:59:33 -2822.155814 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 257 Function evaluations: 490 Current VFE: 1.71223002843 Energy of Supercell: -2827.9904791 Unrelaxed Cell Volume: 7984.73657562 Current Relaxed Cell Volume: 7982.05394893 Current Relaxation Volume: 2.68262668806 Current Cell: [[ 1.99850348e+01 0.00000000e+00 0.00000000e+00] [-8.85404532e-07 1.99850304e+01 0.00000000e+00] [ 2.56574244e-06 3.17029966e-07 1.99850361e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:58 -2822.155814 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 131 Function evaluations: 309 Step Time Energy fmax FIRE: 0 22:00:14 -2822.155814 0.0009 FIRE: 1 22:00:14 -2822.155814 0.0008 FIRE: 2 22:00:14 -2822.155814 0.0008 FIRE: 3 22:00:14 -2822.155815 0.0006 FIRE: 4 22:00:14 -2822.155815 0.0005 FIRE: 5 22:00:14 -2822.155816 0.0003 FIRE: 6 22:00:14 -2822.155816 0.0002 FIRE: 7 22:00:14 -2822.155816 0.0001 FIRE: 8 22:00:14 -2822.155817 0.0001 FIRE: 9 22:00:14 -2822.155817 0.0002 FIRE: 10 22:00:15 -2822.155817 0.0002 FIRE: 11 22:00:15 -2822.155817 0.0002 FIRE: 12 22:00:15 -2822.155817 0.0002 FIRE: 13 22:00:15 -2822.155817 0.0002 FIRE: 14 22:00:15 -2822.155817 0.0002 FIRE: 15 22:00:15 -2822.155817 0.0002 FIRE: 16 22:00:15 -2822.155817 0.0001 FIRE: 17 22:00:15 -2822.155817 0.0001 FIRE: 18 22:00:15 -2822.155817 0.0001 FIRE: 19 22:00:15 -2822.155817 0.0000 Optimization terminated successfully. Current function value: 1.712227 Iterations: 194 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.71222712325 Vacancy Formation Energy (unrelaxed): 1.83635935815 Unrelaxed Cell Volume: 7984.73657562 Relaxed Cell Volume: 7982.05394893 Relaxation Volume: 2.68262668806 Relaxed Cell Vector: [19.98502984418512, -9.067436980615382e-07, 19.985029536777812, 2.514901093813754e-06, 3.225211264245252e-07, 19.985030229699372] Unrelaxed Cell Vector: [19.987272381790003, 0.0, 19.987272381790003, 0.0, 0.0, 19.987272381790003] Relaxed Cell: [[ 1.99850298e+01 0.00000000e+00 0.00000000e+00] [-9.06743698e-07 1.99850295e+01 0.00000000e+00] [ 2.51490109e-06 3.22521126e-07 1.99850302e+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, 1.8363593581659643, 1.8363593581525492] Formation Energy By Size: [1.7120272550512254, 1.71213774226635, 1.712227123250159] Relaxation Volume By Size: [2.6902548730081435, 2.686511101961514, 2.6826266880643743] [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, -4.99225218e-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: [1.71202726 1.71213774] Fitting Results: (array([ 1.71228951, -0.03278192]), 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: [2.69025487 2.6865111 ] Fitting Results: (array([2.68136856, 1.11078921]), 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, 7.82565056e-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, -0.05214219]), 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: [2.6865111 2.68262669] Fitting Results: (array([2.67602013, 2.26605084]), 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, -1.27159967e-09]), array([1.36593706e-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: [1.71202726 1.71213774 1.71222712] Fitting Results: (array([ 1.71232969, -0.03840151]), array([3.11601535e-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: [2.69025487 2.6865111 2.68262669] Fitting Results: (array([2.67897087, 1.44612006]), array([1.10952589e-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: [1.83635936 1.83635936 1.83635936] Fitting Results: (array([ 1.83635936e+00, 7.65734777e-08, -3.31854645e-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: [1.71202726 1.71213774 1.71222712] Fitting Results: (array([ 1.71247311, -0.15597668, 0.50122457]), 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: [2.69025487 2.6865111 2.68262669] Fitting Results: (array([ 2.6704129 , 8.46203849, -29.90895755]), 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, 3.91866948e-08, -7.77952372e-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: [1.71202726 1.71213774 1.71222712] Fitting Results: (array([ 1.71244732, -0.09950866, 1.1749989 ]), 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: [2.69025487 2.6865111 2.68262669] Fitting Results: (array([ 2.6719515 , 5.09249185, -70.11426491]), 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, 2.68471649e-08, -2.52101026e-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: [1.71202726 1.71213774 1.71222712] Fitting Results: (array([ 1.71243054, -0.08087136, 3.8076679 ]), 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: [2.69025487 2.6865111 2.68262669] Fitting Results: (array([ 2.67295336, 3.98037097, -227.21028606]), 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([1.8363593581890767, 1.8363593581297337]) list([1.8363593581624735]) list([1.8363593580675177]) list([1.8363593580845894]) list([1.836359358095706])] Formation Energy Fits By Size: [list([1.7122895104189935, 1.7123791413013612]) list([1.712329691725917]) list([1.7124731091619074]) list([1.712447324678747]) list([1.7124305351559301])] Relaxation Volume Fits By Size: [list([2.681368559315046, 2.676020125845616]) list([2.6789708695778063]) list([2.6704128972083128]) list([2.6719515029777128]) list([2.672953363535165])] [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" 1.8363593581297337 "source-unit" "eV" "source-std-uncert-value" 2.905182555634827e-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" 1.7123791413013612 "source-unit" "eV" "source-std-uncert-value" 9.401275924746383e-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" 2.676020125845616 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007291968453800886 } "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" ] } } ] Using Fe Mendelev potential atomic number is: 26.000000000000000