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 09:11:44 -98.271732 2.450782 BFGS: 1 09:11:44 -98.709656 2.370353 BFGS: 2 09:11:44 -99.286113 2.244984 BFGS: 3 09:11:44 -99.800329 2.108783 BFGS: 4 09:11:44 -100.247168 1.964702 BFGS: 5 09:11:44 -100.626334 1.816336 BFGS: 6 09:11:44 -100.942846 1.667528 BFGS: 7 09:11:44 -101.205676 1.521744 BFGS: 8 09:11:44 -101.425287 1.381526 BFGS: 9 09:11:45 -101.611313 1.248293 BFGS: 10 09:11:45 -101.771283 1.122494 BFGS: 11 09:11:45 -101.910436 1.072657 BFGS: 12 09:11:45 -102.032206 1.049252 BFGS: 13 09:11:45 -102.138900 0.981232 BFGS: 14 09:11:45 -102.232322 0.874906 BFGS: 15 09:11:45 -102.314194 0.736757 BFGS: 16 09:11:45 -102.386385 0.573367 BFGS: 17 09:11:45 -102.450948 0.467619 BFGS: 18 09:11:45 -102.509994 0.524016 BFGS: 19 09:11:45 -102.565451 0.565468 BFGS: 20 09:11:45 -102.618802 0.593155 BFGS: 21 09:11:45 -102.670918 0.609066 BFGS: 22 09:11:45 -102.722051 0.615939 BFGS: 23 09:11:45 -102.772027 0.641894 BFGS: 24 09:11:45 -102.820524 0.724131 BFGS: 25 09:11:45 -102.867286 0.757534 BFGS: 26 09:11:45 -102.912404 0.732174 BFGS: 27 09:11:45 -102.957089 0.632152 BFGS: 28 09:11:45 -102.997711 0.632453 BFGS: 29 09:11:45 -103.039857 0.641100 BFGS: 30 09:11:45 -103.084869 0.655287 BFGS: 31 09:11:45 -103.130147 0.678268 BFGS: 32 09:11:45 -103.171783 0.709213 BFGS: 33 09:11:45 -103.208304 0.742099 BFGS: 34 09:11:46 -103.241116 0.770275 BFGS: 35 09:11:46 -103.272134 0.790340 BFGS: 36 09:11:46 -103.302551 0.801748 BFGS: 37 09:11:46 -103.332919 0.805205 BFGS: 38 09:11:46 -103.363441 0.801702 BFGS: 39 09:11:46 -103.394152 0.797371 BFGS: 40 09:11:46 -103.425006 0.793529 BFGS: 41 09:11:47 -103.455913 0.783007 BFGS: 42 09:11:47 -103.486754 0.766803 BFGS: 43 09:11:47 -103.517393 0.745671 BFGS: 44 09:11:47 -103.547679 0.720208 BFGS: 45 09:11:47 -103.577452 0.690903 BFGS: 46 09:11:47 -103.606543 0.658172 BFGS: 47 09:11:47 -103.634776 0.622368 BFGS: 48 09:11:47 -103.661973 0.583808 BFGS: 49 09:11:47 -103.687944 0.542827 BFGS: 50 09:11:48 -103.712501 0.499731 BFGS: 51 09:11:48 -103.735459 0.454771 BFGS: 52 09:11:48 -103.756642 0.408147 BFGS: 53 09:11:48 -103.775878 0.360016 BFGS: 54 09:11:48 -103.793002 0.310479 BFGS: 55 09:11:48 -103.807850 0.259600 BFGS: 56 09:11:49 -103.820252 0.207340 BFGS: 57 09:11:49 -103.830051 0.153294 BFGS: 58 09:11:49 -103.837022 0.097382 BFGS: 59 09:11:49 -103.840897 0.045635 BFGS: 60 09:11:49 -103.841597 0.023867 BFGS: 61 09:11:49 -103.841696 0.017469 BFGS: 62 09:11:49 -103.841855 0.002893 BFGS: 63 09:11:49 -103.841863 0.001868 BFGS: 64 09:11:50 -103.841864 0.001482 BFGS: 65 09:11:50 -103.841864 0.001207 BFGS: 66 09:11:50 -103.841865 0.000459 BFGS: 67 09:11:50 -103.841865 0.000249 BFGS: 68 09:11:50 -103.841865 0.000172 BFGS: 69 09:11:50 -103.841865 0.000101 BFGS: 70 09:11:50 -103.841865 0.000037 BFGS: 71 09:11:50 -103.841865 0.000014 BFGS: 72 09:11:50 -103.841865 0.000008 BFGS: 73 09:11:50 -103.841865 0.000004 BFGS: 74 09:11:50 -103.841865 0.000002 BFGS: 75 09:11:51 -103.841865 0.000001 BFGS: 76 09:11:51 -103.841865 0.000001 BFGS: 77 09:11:51 -103.841865 0.000000 BFGS: 78 09:11:51 -103.841865 0.000000 BFGS: 79 09:11:51 -103.841865 0.000000 BFGS: 80 09:11:51 -103.841865 0.000000 BFGS: 81 09:11:51 -103.841865 0.000000 Minimization converged after 81 steps. Maximum force component: 8.70254788703483e-09 eV/Angstrom Maximum stress component: 5.308206178692265e-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([[6.690351117963634, 4.977186217093316e-17, -4.331481849635512e-37], [-3.345175558981817, 5.794014028394117, -5.039343967887907e-36], [-1.2329804700136573e-36, -3.420917540966794e-36, 4.794101112488846]]) forces = [[-4.85487042e-10 2.80296075e-10 8.70254789e-09] [ 3.86730283e-26 -5.60592149e-10 8.70254789e-09] [ 4.85487042e-10 2.80296075e-10 8.70254789e-09] [ 4.85487042e-10 -2.80296075e-10 8.70254789e-09] [-2.17462132e-26 5.60592149e-10 8.70254789e-09] [-4.85487042e-10 -2.80296075e-10 8.70254789e-09] [ 2.19906518e-31 3.80889263e-31 -2.19028914e-09] [ 4.39813037e-31 7.61778525e-31 -2.19028914e-09] [ 1.20851399e-09 -6.97735880e-10 2.41585783e-10] [ 1.89923334e-25 1.39547176e-09 2.41585783e-10] [-1.20851399e-09 -6.97735880e-10 2.41585783e-10] [-1.20851399e-09 6.97735880e-10 2.41585783e-10] [ 1.68718189e-26 -1.39547176e-09 2.41585783e-10] [ 1.20851399e-09 6.97735880e-10 2.41585783e-10] [-2.07448952e-09 1.19770708e-09 -8.21403752e-09] [ 5.46914149e-27 -2.39541416e-09 -8.21403752e-09] [ 2.07448952e-09 1.19770708e-09 -8.21403752e-09] [ 2.07448952e-09 -1.19770708e-09 -8.21403752e-09] [-5.46914149e-27 2.39541416e-09 -8.21403752e-09] [-2.07448952e-09 -1.19770708e-09 -8.21403752e-09]] stress = [-1.73693631e-10 -1.73693631e-10 5.30820618e-10 -4.57064148e-46 -4.09914313e-33 -7.12469557e-26] energy per atom = -5.192093235457605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0