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 16:06:25 -98.271732 2.4508 BFGS: 1 16:06:25 -98.709656 2.3704 BFGS: 2 16:06:25 -99.286113 2.2450 BFGS: 3 16:06:25 -99.800329 2.1088 BFGS: 4 16:06:25 -100.247168 1.9647 BFGS: 5 16:06:25 -100.626334 1.8163 BFGS: 6 16:06:25 -100.942846 1.6675 BFGS: 7 16:06:25 -101.205676 1.5217 BFGS: 8 16:06:25 -101.425287 1.3815 BFGS: 9 16:06:26 -101.611313 1.2483 BFGS: 10 16:06:26 -101.771283 1.1225 BFGS: 11 16:06:26 -101.910436 1.0727 BFGS: 12 16:06:26 -102.032206 1.0493 BFGS: 13 16:06:26 -102.138900 0.9812 BFGS: 14 16:06:26 -102.232322 0.8749 BFGS: 15 16:06:26 -102.314194 0.7368 BFGS: 16 16:06:26 -102.386385 0.5734 BFGS: 17 16:06:26 -102.450948 0.4676 BFGS: 18 16:06:26 -102.509994 0.5240 BFGS: 19 16:06:26 -102.565451 0.5655 BFGS: 20 16:06:26 -102.618802 0.5932 BFGS: 21 16:06:26 -102.670918 0.6091 BFGS: 22 16:06:26 -102.722051 0.6159 BFGS: 23 16:06:26 -102.772027 0.6419 BFGS: 24 16:06:26 -102.820524 0.7241 BFGS: 25 16:06:26 -102.867286 0.7575 BFGS: 26 16:06:26 -102.912404 0.7322 BFGS: 27 16:06:26 -102.957089 0.6322 BFGS: 28 16:06:26 -102.997711 0.6325 BFGS: 29 16:06:26 -103.039857 0.6411 BFGS: 30 16:06:26 -103.084869 0.6553 BFGS: 31 16:06:26 -103.130147 0.6783 BFGS: 32 16:06:26 -103.171783 0.7092 BFGS: 33 16:06:27 -103.208304 0.7421 BFGS: 34 16:06:27 -103.241116 0.7703 BFGS: 35 16:06:27 -103.272134 0.7903 BFGS: 36 16:06:27 -103.302551 0.8017 BFGS: 37 16:06:27 -103.332919 0.8052 BFGS: 38 16:06:27 -103.363441 0.8017 BFGS: 39 16:06:27 -103.394152 0.7974 BFGS: 40 16:06:27 -103.425006 0.7935 BFGS: 41 16:06:27 -103.455913 0.7830 BFGS: 42 16:06:27 -103.486754 0.7668 BFGS: 43 16:06:27 -103.517393 0.7457 BFGS: 44 16:06:27 -103.547679 0.7202 BFGS: 45 16:06:27 -103.577452 0.6909 BFGS: 46 16:06:27 -103.606543 0.6582 BFGS: 47 16:06:27 -103.634776 0.6224 BFGS: 48 16:06:28 -103.661973 0.5838 BFGS: 49 16:06:28 -103.687944 0.5428 BFGS: 50 16:06:28 -103.712501 0.4997 BFGS: 51 16:06:28 -103.735459 0.4548 BFGS: 52 16:06:28 -103.756642 0.4081 BFGS: 53 16:06:28 -103.775878 0.3600 BFGS: 54 16:06:28 -103.793002 0.3105 BFGS: 55 16:06:28 -103.807850 0.2596 BFGS: 56 16:06:28 -103.820252 0.2073 BFGS: 57 16:06:28 -103.830051 0.1533 BFGS: 58 16:06:28 -103.837022 0.0974 BFGS: 59 16:06:28 -103.840897 0.0456 BFGS: 60 16:06:28 -103.841597 0.0239 BFGS: 61 16:06:29 -103.841696 0.0175 BFGS: 62 16:06:29 -103.841855 0.0029 BFGS: 63 16:06:29 -103.841863 0.0019 BFGS: 64 16:06:30 -103.841864 0.0015 BFGS: 65 16:06:30 -103.841864 0.0012 BFGS: 66 16:06:30 -103.841865 0.0005 BFGS: 67 16:06:30 -103.841865 0.0002 BFGS: 68 16:06:30 -103.841865 0.0002 BFGS: 69 16:06:30 -103.841865 0.0001 BFGS: 70 16:06:30 -103.841865 0.0000 BFGS: 71 16:06:31 -103.841865 0.0000 BFGS: 72 16:06:31 -103.841865 0.0000 BFGS: 73 16:06:31 -103.841865 0.0000 BFGS: 74 16:06:31 -103.841865 0.0000 BFGS: 75 16:06:31 -103.841865 0.0000 BFGS: 76 16:06:31 -103.841865 0.0000 BFGS: 77 16:06:31 -103.841865 0.0000 BFGS: 78 16:06:31 -103.841865 0.0000 BFGS: 79 16:06:32 -103.841865 0.0000 BFGS: 80 16:06:32 -103.841865 0.0000 BFGS: 81 16:06:32 -103.841865 0.0000 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