element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 12:28:10 -98.271732 2.450782 BFGS: 1 12:28:10 -98.709656 2.370353 BFGS: 2 12:28:11 -99.286113 2.244984 BFGS: 3 12:28:11 -99.800329 2.108783 BFGS: 4 12:28:11 -100.247168 1.964702 BFGS: 5 12:28:11 -100.626334 1.816336 BFGS: 6 12:28:12 -100.942846 1.667528 BFGS: 7 12:28:12 -101.205676 1.521744 BFGS: 8 12:28:12 -101.425287 1.381526 BFGS: 9 12:28:12 -101.611313 1.248293 BFGS: 10 12:28:13 -101.771283 1.122494 BFGS: 11 12:28:13 -101.910436 1.072657 BFGS: 12 12:28:13 -102.032206 1.049252 BFGS: 13 12:28:13 -102.138900 0.981232 BFGS: 14 12:28:14 -102.232322 0.874906 BFGS: 15 12:28:14 -102.314194 0.736757 BFGS: 16 12:28:14 -102.386385 0.573367 BFGS: 17 12:28:14 -102.450948 0.467619 BFGS: 18 12:28:15 -102.509994 0.524016 BFGS: 19 12:28:15 -102.565451 0.565468 BFGS: 20 12:28:15 -102.618802 0.593155 BFGS: 21 12:28:15 -102.670918 0.609066 BFGS: 22 12:28:16 -102.722051 0.615939 BFGS: 23 12:28:16 -102.772027 0.641894 BFGS: 24 12:28:16 -102.820524 0.724131 BFGS: 25 12:28:16 -102.867286 0.757534 BFGS: 26 12:28:17 -102.912404 0.732174 BFGS: 27 12:28:17 -102.957089 0.632152 BFGS: 28 12:28:17 -102.997711 0.632453 BFGS: 29 12:28:17 -103.039857 0.641100 BFGS: 30 12:28:18 -103.084869 0.655287 BFGS: 31 12:28:18 -103.130147 0.678268 BFGS: 32 12:28:18 -103.171783 0.709213 BFGS: 33 12:28:18 -103.208304 0.742099 BFGS: 34 12:28:19 -103.241116 0.770275 BFGS: 35 12:28:19 -103.272134 0.790340 BFGS: 36 12:28:19 -103.302551 0.801748 BFGS: 37 12:28:19 -103.332919 0.805205 BFGS: 38 12:28:20 -103.363441 0.801702 BFGS: 39 12:28:20 -103.394152 0.797371 BFGS: 40 12:28:20 -103.425006 0.793529 BFGS: 41 12:28:21 -103.455913 0.783007 BFGS: 42 12:28:21 -103.486754 0.766803 BFGS: 43 12:28:21 -103.517393 0.745671 BFGS: 44 12:28:21 -103.547679 0.720208 BFGS: 45 12:28:22 -103.577452 0.690903 BFGS: 46 12:28:22 -103.606543 0.658172 BFGS: 47 12:28:22 -103.634776 0.622368 BFGS: 48 12:28:22 -103.661973 0.583808 BFGS: 49 12:28:22 -103.687944 0.542827 BFGS: 50 12:28:23 -103.712501 0.499731 BFGS: 51 12:28:23 -103.735459 0.454771 BFGS: 52 12:28:23 -103.756642 0.408147 BFGS: 53 12:28:23 -103.775878 0.360016 BFGS: 54 12:28:24 -103.793002 0.310479 BFGS: 55 12:28:24 -103.807850 0.259600 BFGS: 56 12:28:24 -103.820252 0.207340 BFGS: 57 12:28:24 -103.830051 0.153294 BFGS: 58 12:28:25 -103.837022 0.097382 BFGS: 59 12:28:25 -103.840897 0.045635 BFGS: 60 12:28:25 -103.841597 0.023867 BFGS: 61 12:28:26 -103.841696 0.017469 BFGS: 62 12:28:26 -103.841855 0.002893 BFGS: 63 12:28:26 -103.841863 0.001868 BFGS: 64 12:28:26 -103.841864 0.001482 BFGS: 65 12:28:27 -103.841864 0.001207 BFGS: 66 12:28:27 -103.841865 0.000459 BFGS: 67 12:28:27 -103.841865 0.000249 BFGS: 68 12:28:27 -103.841865 0.000172 BFGS: 69 12:28:28 -103.841865 0.000101 BFGS: 70 12:28:28 -103.841865 0.000037 BFGS: 71 12:28:28 -103.841865 0.000014 BFGS: 72 12:28:28 -103.841865 0.000008 BFGS: 73 12:28:29 -103.841865 0.000004 BFGS: 74 12:28:29 -103.841865 0.000002 BFGS: 75 12:28:29 -103.841865 0.000001 BFGS: 76 12:28:29 -103.841865 0.000001 BFGS: 77 12:28:30 -103.841865 0.000000 BFGS: 78 12:28:30 -103.841865 0.000000 BFGS: 79 12:28:30 -103.841865 0.000000 BFGS: 80 12:28:30 -103.841865 0.000000 BFGS: 81 12:28:30 -103.841865 0.000000 Minimization converged after 81 steps. Maximum force component: 8.702515685652067e-09 eV/Angstrom Maximum stress component: 5.308202143605341e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.18197209 0.81802791 0.70185955] [0.18197209 0.36394417 0.70185955] [0.63605583 0.81802791 0.70185955] [0.81802791 0.18197209 0.20185955] [0.81802791 0.63605583 0.20185955] [0.36394417 0.18197209 0.20185955] [0.33333333 0.66666667 0.89300501] [0.66666667 0.33333333 0.39300501] [0.54566245 0.45433755 0.91663578] [0.54566245 0.09132489 0.91663578] [0.90867511 0.45433755 0.91663578] [0.45433755 0.54566245 0.41663578] [0.45433755 0.90867511 0.41663578] [0.09132489 0.54566245 0.41663578] [0.12136174 0.87863826 0.06541152] [0.12136174 0.24272349 0.06541152] [0.75727651 0.87863826 0.06541152] [0.87863826 0.12136174 0.56541152] [0.87863826 0.75727651 0.56541152] [0.24272349 0.12136174 0.56541152]] cellpar = Cell([[6.690351117963635, 2.8613590669525206e-17, 1.167470636509855e-37], [-3.3451755589818175, 5.794014028394119, -1.468407638963601e-36], [-6.183414591548488e-37, 2.333909701974919e-37, 4.794101112488846]]) forces = [[-4.85510068e-10 2.80309369e-10 8.70251569e-09] [ 1.64119293e-26 -5.60618737e-10 8.70251569e-09] [ 4.85510068e-10 2.80309369e-10 8.70251569e-09] [ 4.85510068e-10 -2.80309369e-10 8.70251569e-09] [-6.81107176e-26 5.60618737e-10 8.70251569e-09] [-4.85510068e-10 -2.80309369e-10 8.70251569e-09] [-2.63887822e-30 1.52355705e-30 -2.19028958e-09] [ 2.63887822e-30 -1.52355705e-30 -2.19028958e-09] [ 1.20849638e-09 -6.97725711e-10 2.41585860e-10] [ 4.48809658e-26 1.39545142e-09 2.41585860e-10] [-1.20849638e-09 -6.97725711e-10 2.41585860e-10] [-1.20849638e-09 6.97725711e-10 2.41585860e-10] [ 2.46629806e-26 -1.39545142e-09 2.41585860e-10] [ 1.20849638e-09 6.97725711e-10 2.41585860e-10] [-2.07451247e-09 1.19772034e-09 -8.21400507e-09] [-3.05460413e-26 -2.39544067e-09 -8.21400507e-09] [ 2.07451247e-09 1.19772034e-09 -8.21400507e-09] [ 2.07451247e-09 -1.19772034e-09 -8.21400507e-09] [ 2.03487564e-25 2.39544067e-09 -8.21400507e-09] [-2.07451247e-09 -1.19772034e-09 -8.21400507e-09]] stress = [-1.73692570e-10 -1.73692570e-10 5.30820214e-10 1.89331311e-32 -8.19828626e-33 3.65716503e-26] energy per atom = -5.192093235457606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0