element(s): ['C', 'Fe'] AFLOW prototype label: AB2_hP3_191_a_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9831', '0.6320956'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[3.9831, 0, 0], [-1.99155, 3.4494657858138, 0], [0, 0, 2.5177]] ========================================= Step Time Energy fmax BFGS: 0 16:16:14 -11.719921 2.714923 BFGS: 1 16:16:15 -11.927763 2.387734 BFGS: 2 16:16:15 -12.158255 1.858332 BFGS: 3 16:16:15 -12.335580 1.186576 BFGS: 4 16:16:15 -12.448033 1.094469 BFGS: 5 16:16:16 -12.491472 1.071309 BFGS: 6 16:16:16 -12.514784 0.996904 BFGS: 7 16:16:16 -12.560831 0.852435 BFGS: 8 16:16:16 -12.600366 0.730033 BFGS: 9 16:16:16 -12.634033 0.627167 BFGS: 10 16:16:17 -12.662828 0.540250 BFGS: 11 16:16:17 -12.687557 0.466223 BFGS: 12 16:16:17 -12.708851 0.402581 BFGS: 13 16:16:17 -12.727205 0.347286 BFGS: 14 16:16:17 -12.743007 0.298703 BFGS: 15 16:16:18 -12.756564 0.255536 BFGS: 16 16:16:18 -12.768121 0.216794 BFGS: 17 16:16:18 -12.777879 0.181793 BFGS: 18 16:16:18 -12.786007 0.150009 BFGS: 19 16:16:18 -12.792654 0.121222 BFGS: 20 16:16:19 -12.797966 0.095418 BFGS: 21 16:16:19 -12.802089 0.072800 BFGS: 22 16:16:19 -12.805189 0.053789 BFGS: 23 16:16:19 -12.807455 0.038986 BFGS: 24 16:16:19 -12.809111 0.029107 BFGS: 25 16:16:19 -12.810417 0.024890 BFGS: 26 16:16:20 -12.811668 0.026959 BFGS: 27 16:16:20 -12.813187 0.035602 BFGS: 28 16:16:20 -12.815307 0.050645 BFGS: 29 16:16:20 -12.818331 0.071390 BFGS: 30 16:16:20 -12.822508 0.096353 BFGS: 31 16:16:20 -12.827997 0.123387 BFGS: 32 16:16:21 -12.834837 0.149985 BFGS: 33 16:16:21 -12.842946 0.173718 BFGS: 34 16:16:21 -12.852128 0.192682 BFGS: 35 16:16:21 -12.862114 0.205807 BFGS: 36 16:16:21 -12.872606 0.212941 BFGS: 37 16:16:22 -12.883317 0.214695 BFGS: 38 16:16:22 -12.894003 0.212148 BFGS: 39 16:16:22 -12.904479 0.206519 BFGS: 40 16:16:22 -12.914621 0.198913 BFGS: 41 16:16:23 -12.924351 0.190180 BFGS: 42 16:16:23 -12.933629 0.180893 BFGS: 43 16:16:23 -12.942436 0.171394 BFGS: 44 16:16:23 -12.960231 0.910199 BFGS: 45 16:16:23 -13.082610 3.298639 BFGS: 46 16:16:23 -13.137361 0.388122 BFGS: 47 16:16:24 -13.143096 0.217785 BFGS: 48 16:16:24 -13.144109 0.218176 BFGS: 49 16:16:24 -13.146431 0.208016 BFGS: 50 16:16:24 -13.145725 0.218982 BFGS: 51 16:16:24 -13.146633 0.219430 BFGS: 52 16:16:25 -13.036377 3.058011 BFGS: 53 16:16:25 -13.147391 0.219809 BFGS: 54 16:16:25 -13.147165 0.415046 BFGS: 55 16:16:25 -13.147561 0.024235 BFGS: 56 16:16:25 -13.147566 0.008368 BFGS: 57 16:16:26 -13.147568 0.006503 BFGS: 58 16:16:26 -13.147569 0.001701 BFGS: 59 16:16:26 -13.147569 0.000126 BFGS: 60 16:16:26 -13.147569 0.000002 BFGS: 61 16:16:26 -13.147569 0.000000 BFGS: 62 16:16:27 -13.147569 0.000000 Minimization converged after 62 steps. Maximum force component: 1.24838306923929e-29 eV/Angstrom Maximum stress component: 2.2715117733659312e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 1.60494162e-35] [6.66666667e-01 3.33333333e-01 6.73995961e-36]] cellpar = Cell([[3.6519543393137197, 6.02366807703701e-17, -1.1431265246757055e-35], [-1.8259771696568599, 3.162685231306489, 4.221988367188043e-35], [3.454623983253655e-35, 6.397326917994273e-35, 4.311353978553056]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.24838307e-29 -6.65311663e-30 -1.15868010e-64] [-1.05632414e-29 3.32655831e-30 7.14605223e-65]] stress = [ 7.55614863e-11 7.55614863e-11 2.27151177e-10 6.59139919e-35 -1.63094833e-35 3.24607937e-26] energy per atom = -4.382522910641161 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0