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_BelandTammMu_2017_FeNiCr__MO_715003088863_000 [2.86696694791317] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33483474 0. 0. ] [ 0. 14.33483474 0. ] [ 0. 0. 14.33483474]] Unrelaxed Cell Vector: [14.33483473956585, 0.0, 14.33483473956585, 0.0, 0.0, 14.33483473956585] Unrelaxed Cell Energy: -1001.1340616084999 Energy of Unrelaxed Cell With Vacancy: -1001.1340616084999 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:41 -995.369729* 0.1789 FIRE: 1 15:53:41 -995.373085* 0.1718 FIRE: 2 15:53:41 -995.379407* 0.1582 FIRE: 3 15:53:41 -995.388015* 0.1388 FIRE: 4 15:53:41 -995.398123* 0.1163 FIRE: 5 15:53:41 -995.409052* 0.1104 FIRE: 6 15:53:41 -995.420395* 0.1043 FIRE: 7 15:53:41 -995.432074* 0.0987 FIRE: 8 15:53:41 -995.445604* 0.0934 FIRE: 9 15:53:41 -995.461915* 0.0941 FIRE: 10 15:53:41 -995.483279* 0.1099 FIRE: 11 15:53:41 -995.515703* 0.1687 FIRE: 12 15:53:41 -995.581619* 0.3376 FIRE: 13 15:53:41 -995.757410* 0.5981 FIRE: 14 15:53:41 -996.042725* 0.2265 FIRE: 15 15:53:41 -996.064066* 0.3299 FIRE: 16 15:53:41 -996.079401* 0.2937 FIRE: 17 15:53:41 -996.104606* 0.2225 FIRE: 18 15:53:41 -996.130739* 0.1204 FIRE: 19 15:53:41 -996.149288* 0.0735 FIRE: 20 15:53:41 -996.157630* 0.1214 FIRE: 21 15:53:41 -996.161692* 0.2075 FIRE: 22 15:53:41 -996.169786* 0.2460 FIRE: 23 15:53:41 -996.187856* 0.2300 FIRE: 24 15:53:41 -996.214162* 0.1545 FIRE: 25 15:53:41 -996.238690* 0.0561 FIRE: 26 15:53:41 -996.253866* 0.0870 FIRE: 27 15:53:41 -996.268589* 0.1464 FIRE: 28 15:53:41 -996.294357* 0.1204 FIRE: 29 15:53:41 -996.326018* 0.0553 FIRE: 30 15:53:41 -996.359551* 0.1138 FIRE: 31 15:53:41 -996.426595* 0.1387 FIRE: 32 15:53:41 -996.564053* 0.1926 FIRE: 33 15:53:41 -996.767445* 0.2186 FIRE: 34 15:53:41 -997.042686* 0.2837 FIRE: 35 15:53:41 -997.343266* 0.2396 FIRE: 36 15:53:41 -997.522519* 0.1153 FIRE: 37 15:53:41 -997.520567* 0.2670 FIRE: 38 15:53:41 -997.618795* 0.0863 FIRE: 39 15:53:41 -997.623974* 0.1368 FIRE: 40 15:53:41 -997.634678* 0.1144 FIRE: 41 15:53:41 -997.649879* 0.0743 FIRE: 42 15:53:41 -997.661246* 0.0670 FIRE: 43 15:53:41 -997.664762* 0.0587 FIRE: 44 15:53:41 -997.665307* 0.0586 FIRE: 45 15:53:41 -997.666346* 0.0584 FIRE: 46 15:53:41 -997.667787* 0.0581 FIRE: 47 15:53:41 -997.669516* 0.0577 FIRE: 48 15:53:41 -997.671423* 0.0573 FIRE: 49 15:53:41 -997.673423* 0.0568 FIRE: 50 15:53:41 -997.675485* 0.0563 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.368398 Iterations: 253 Function evaluations: 505 Current VFE: -13.36839825304105 Energy of Supercell: -1001.1340616084999 Unrelaxed Cell Volume: 2945.629167346551 Current Relaxed Cell Volume: 2653.2753347657526 Current Relaxation Volume: 292.35383258079855 Current Cell: [[1.62515141e+01 0.00000000e+00 0.00000000e+00] [6.06399865e-04 1.27774518e+01 0.00000000e+00] [4.65821546e-04 6.25163035e-05 1.27774514e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:44 -1010.497924* 2.0260 FIRE: 1 15:53:44 -1012.003567* 1.5887 FIRE: 2 15:53:44 -1013.954865* 1.2694 FIRE: 3 15:53:44 -1015.507188* 1.1618 FIRE: 4 15:53:44 -1016.785980* 1.0782 FIRE: 5 15:53:44 -1017.881452* 1.0656 FIRE: 6 15:53:44 -1018.828164* 1.0261 FIRE: 7 15:53:44 -1019.642580* 0.9717 FIRE: 8 15:53:44 -1020.342784* 0.9294 FIRE: 9 15:53:44 -1020.939240* 0.8619 FIRE: 10 15:53:44 -1021.426610* 0.7335 FIRE: 11 15:53:44 -1021.789600* 0.5205 FIRE: 12 15:53:44 -1022.003891* 0.4705 FIRE: 13 15:53:44 -1022.056465* 0.3939 FIRE: 14 15:53:44 -1022.099991* 0.3482 FIRE: 15 15:53:44 -1022.173379* 0.2900 FIRE: 16 15:53:44 -1022.255737* 0.2242 FIRE: 17 15:53:44 -1022.328532* 0.1874 FIRE: 18 15:53:44 -1022.383869* 0.1982 FIRE: 19 15:53:44 -1022.426148* 0.2314 FIRE: 20 15:53:44 -1022.465446* 0.2722 FIRE: 21 15:53:44 -1022.515414* 0.3174 FIRE: 22 15:53:44 -1022.583384* 0.3325 FIRE: 23 15:53:45 -1022.667473* 0.2519 FIRE: 24 15:53:45 -1022.746062* 0.1621 FIRE: 25 15:53:45 -1022.797633* 0.1507 FIRE: 26 15:53:45 -1022.805237* 0.2082 FIRE: 27 15:53:45 -1022.808862* 0.1962 FIRE: 28 15:53:45 -1022.815284* 0.1730 FIRE: 29 15:53:45 -1022.823105* 0.1406 FIRE: 30 15:53:45 -1022.830800* 0.1017 FIRE: 31 15:53:45 -1022.837184* 0.0630 FIRE: 32 15:53:45 -1022.841755* 0.0718 FIRE: 33 15:53:45 -1022.844696* 0.0708 FIRE: 34 15:53:45 -1022.846604* 0.0566 FIRE: 35 15:53:45 -1022.847504* 0.0480 FIRE: 36 15:53:45 -1022.847656* 0.0466 FIRE: 37 15:53:45 -1022.847944* 0.0438 FIRE: 38 15:53:45 -1022.848341* 0.0397 FIRE: 39 15:53:45 -1022.848811* 0.0345 FIRE: 40 15:53:45 -1022.849310* 0.0283 FIRE: 41 15:53:45 -1022.849794* 0.0225 FIRE: 42 15:53:45 -1022.850227* 0.0173 FIRE: 43 15:53:45 -1022.850609* 0.0132 FIRE: 44 15:53:45 -1022.850895* 0.0110 FIRE: 45 15:53:45 -1022.851058* 0.0127 FIRE: 46 15:53:45 -1022.851113* 0.0185 FIRE: 47 15:53:45 -1022.851123* 0.0183 FIRE: 48 15:53:45 -1022.851142* 0.0177 FIRE: 49 15:53:45 -1022.851169* 0.0169 FIRE: 50 15:53:45 -1022.851204* 0.0159 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.042191 Iterations: 199 Function evaluations: 413 Current VFE: -26.04219079178756 Energy of Supercell: -1001.1340616084999 Unrelaxed Cell Volume: 2945.629167346551 Current Relaxed Cell Volume: 2642.9389261155866 Current Relaxation Volume: 302.6902412309646 Current Cell: [[1.65116949e+01 0.00000000e+00 0.00000000e+00] [5.99774999e-04 1.26516662e+01 0.00000000e+00] [4.68299810e-04 6.43339003e-05 1.26516668e+01]] System Collapsed. Volume significantly changed.