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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 [2.866965785622597] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33482893 0. 0. ] [ 0. 14.33482893 0. ] [ 0. 0. 14.33482893]] Unrelaxed Cell Vector: [14.334828928112985, 0.0, 14.334828928112985, 0.0, 0.0, 14.334828928112985] Unrelaxed Cell Energy: -1001.1340622227858 Energy of Unrelaxed Cell With Vacancy: -1001.1340622227858 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:41 -995.369728* 0.1789 FIRE: 1 15:53:41 -995.373084* 0.1718 FIRE: 2 15:53:41 -995.379406* 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* 0.1044 FIRE: 7 15:53:41 -995.432074* 0.0987 FIRE: 8 15:53:41 -995.445605* 0.0934 FIRE: 9 15:53:41 -995.461917* 0.0941 FIRE: 10 15:53:41 -995.483281* 0.1099 FIRE: 11 15:53:41 -995.515706* 0.1687 FIRE: 12 15:53:41 -995.581629* 0.3377 FIRE: 13 15:53:41 -995.757435* 0.5981 FIRE: 14 15:53:41 -996.042738* 0.2265 FIRE: 15 15:53:41 -996.064065* 0.3299 FIRE: 16 15:53:41 -996.079401* 0.2938 FIRE: 17 15:53:41 -996.104609* 0.2226 FIRE: 18 15:53:41 -996.130745* 0.1204 FIRE: 19 15:53:41 -996.149295* 0.0735 FIRE: 20 15:53:41 -996.157637* 0.1214 FIRE: 21 15:53:41 -996.161698* 0.2075 FIRE: 22 15:53:41 -996.169791* 0.2460 FIRE: 23 15:53:41 -996.187861* 0.2301 FIRE: 24 15:53:41 -996.214170* 0.1545 FIRE: 25 15:53:41 -996.238700* 0.0561 FIRE: 26 15:53:41 -996.253877* 0.0870 FIRE: 27 15:53:41 -996.268600* 0.1464 FIRE: 28 15:53:41 -996.294370* 0.1204 FIRE: 29 15:53:42 -996.326035* 0.0553 FIRE: 30 15:53:42 -996.359576* 0.1138 FIRE: 31 15:53:42 -996.426632* 0.1387 FIRE: 32 15:53:42 -996.564110* 0.1926 FIRE: 33 15:53:42 -996.767526* 0.2186 FIRE: 34 15:53:42 -997.042791* 0.2837 FIRE: 35 15:53:42 -997.343371* 0.2396 FIRE: 36 15:53:42 -997.522592* 0.1153 FIRE: 37 15:53:42 -997.520617* 0.2670 FIRE: 38 15:53:42 -997.618859* 0.0863 FIRE: 39 15:53:42 -997.624035* 0.1368 FIRE: 40 15:53:42 -997.634741* 0.1144 FIRE: 41 15:53:42 -997.649944* 0.0743 FIRE: 42 15:53:42 -997.661312* 0.0670 FIRE: 43 15:53:42 -997.664828* 0.0587 FIRE: 44 15:53:42 -997.665373* 0.0586 FIRE: 45 15:53:42 -997.666412* 0.0584 FIRE: 46 15:53:42 -997.667853* 0.0581 FIRE: 47 15:53:42 -997.669583* 0.0577 FIRE: 48 15:53:42 -997.671489* 0.0573 FIRE: 49 15:53:42 -997.673490* 0.0568 FIRE: 50 15:53:42 -997.675552* 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: -12.705042 Iterations: 264 Function evaluations: 505 Current VFE: -12.705042352499731 Energy of Supercell: -1001.1340622227858 Unrelaxed Cell Volume: 2945.6255848054693 Current Relaxed Cell Volume: 2661.441345474231 Current Relaxation Volume: 284.18423933123813 Current Cell: [[1.28165695e+01 0.00000000e+00 0.00000000e+00] [1.26652394e-04 1.62021735e+01 0.00000000e+00] [3.12302667e-04 3.80231651e-04 1.28165703e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:44 -1009.834568* 3.2168 FIRE: 1 15:53:44 -1011.886059* 1.8651 FIRE: 2 15:53:44 -1013.775872* 1.4656 FIRE: 3 15:53:44 -1015.165164* 1.3847 FIRE: 4 15:53:44 -1016.344022* 1.1448 FIRE: 5 15:53:44 -1017.422940* 1.0626 FIRE: 6 15:53:44 -1018.391441* 0.9855 FIRE: 7 15:53:44 -1019.229538* 0.9116 FIRE: 8 15:53:44 -1019.943874* 0.8626 FIRE: 9 15:53:44 -1020.544254* 0.8013 FIRE: 10 15:53:44 -1021.032329* 0.7100 FIRE: 11 15:53:44 -1021.406301* 0.5600 FIRE: 12 15:53:44 -1021.651278* 0.5019 FIRE: 13 15:53:44 -1021.744345* 0.4180 FIRE: 14 15:53:44 -1021.792463* 0.3691 FIRE: 15 15:53:44 -1021.873338* 0.2911 FIRE: 16 15:53:44 -1021.963371* 0.2239 FIRE: 17 15:53:44 -1022.041245* 0.1809 FIRE: 18 15:53:44 -1022.097295* 0.1883 FIRE: 19 15:53:44 -1022.136308* 0.2225 FIRE: 20 15:53:44 -1022.170298* 0.2625 FIRE: 21 15:53:44 -1022.214410* 0.3102 FIRE: 22 15:53:44 -1022.279071* 0.3489 FIRE: 23 15:53:44 -1022.369308* 0.3128 FIRE: 24 15:53:44 -1022.465857* 0.1699 FIRE: 25 15:53:44 -1022.529996* 0.1636 FIRE: 26 15:53:44 -1022.539486* 0.2241 FIRE: 27 15:53:44 -1022.544063* 0.2095 FIRE: 28 15:53:44 -1022.552017* 0.1815 FIRE: 29 15:53:44 -1022.561354* 0.1426 FIRE: 30 15:53:44 -1022.569974* 0.0963 FIRE: 31 15:53:44 -1022.576400* 0.0616 FIRE: 32 15:53:44 -1022.580302* 0.0725 FIRE: 33 15:53:44 -1022.582401* 0.0719 FIRE: 34 15:53:44 -1022.583750* 0.0638 FIRE: 35 15:53:44 -1022.584678* 0.0642 FIRE: 36 15:53:44 -1022.584917* 0.0623 FIRE: 37 15:53:44 -1022.585370* 0.0585 FIRE: 38 15:53:44 -1022.585987* 0.0531 FIRE: 39 15:53:44 -1022.586705* 0.0460 FIRE: 40 15:53:44 -1022.587449* 0.0377 FIRE: 41 15:53:44 -1022.588146* 0.0299 FIRE: 42 15:53:44 -1022.588733* 0.0215 FIRE: 43 15:53:44 -1022.589199* 0.0124 FIRE: 44 15:53:44 -1022.589472* 0.0140 FIRE: 45 15:53:44 -1022.589536* 0.0175 FIRE: 46 15:53:44 -1022.589545* 0.0172 FIRE: 47 15:53:44 -1022.589564* 0.0167 FIRE: 48 15:53:44 -1022.589591* 0.0160 FIRE: 49 15:53:44 -1022.589625* 0.0150 FIRE: 50 15:53:44 -1022.589664* 0.0138 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.041480 Iterations: 362 Function evaluations: 671 Current VFE: -26.0414796684222 Energy of Supercell: -1001.1340622227858 Unrelaxed Cell Volume: 2945.6255848054693 Current Relaxed Cell Volume: 2642.967525271409 Current Relaxation Volume: 302.65805953406016 Current Cell: [[1.26517163e+01 0.00000000e+00 0.00000000e+00] [1.48070846e-04 1.65117434e+01 0.00000000e+00] [4.13834992e-04 1.74653296e-04 1.26517165e+01]] System Collapsed. Volume significantly changed.