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 14:16:34 -11.719921 2.714923 BFGS: 1 14:16:35 -11.927763 2.387734 BFGS: 2 14:16:35 -12.158255 1.858332 BFGS: 3 14:16:35 -12.335580 1.186576 BFGS: 4 14:16:35 -12.448033 1.094469 BFGS: 5 14:16:35 -12.491472 1.071309 BFGS: 6 14:16:35 -12.514784 0.996904 BFGS: 7 14:16:35 -12.560831 0.852435 BFGS: 8 14:16:35 -12.600366 0.730033 BFGS: 9 14:16:35 -12.634033 0.627167 BFGS: 10 14:16:35 -12.662828 0.540250 BFGS: 11 14:16:35 -12.687557 0.466223 BFGS: 12 14:16:35 -12.708851 0.402581 BFGS: 13 14:16:35 -12.727205 0.347286 BFGS: 14 14:16:35 -12.743007 0.298703 BFGS: 15 14:16:35 -12.756564 0.255536 BFGS: 16 14:16:35 -12.768121 0.216794 BFGS: 17 14:16:35 -12.777879 0.181793 BFGS: 18 14:16:35 -12.786007 0.150009 BFGS: 19 14:16:35 -12.792654 0.121222 BFGS: 20 14:16:35 -12.797966 0.095418 BFGS: 21 14:16:35 -12.802089 0.072800 BFGS: 22 14:16:35 -12.805189 0.053789 BFGS: 23 14:16:35 -12.807455 0.038986 BFGS: 24 14:16:35 -12.809111 0.029107 BFGS: 25 14:16:35 -12.810417 0.024890 BFGS: 26 14:16:35 -12.811668 0.026959 BFGS: 27 14:16:35 -12.813187 0.035602 BFGS: 28 14:16:35 -12.815307 0.050645 BFGS: 29 14:16:35 -12.818331 0.071390 BFGS: 30 14:16:35 -12.822508 0.096353 BFGS: 31 14:16:36 -12.827997 0.123387 BFGS: 32 14:16:36 -12.834837 0.149985 BFGS: 33 14:16:36 -12.842946 0.173718 BFGS: 34 14:16:36 -12.852128 0.192682 BFGS: 35 14:16:36 -12.862114 0.205807 BFGS: 36 14:16:36 -12.872606 0.212941 BFGS: 37 14:16:36 -12.883317 0.214695 BFGS: 38 14:16:36 -12.894003 0.212148 BFGS: 39 14:16:36 -12.904479 0.206519 BFGS: 40 14:16:36 -12.914621 0.198913 BFGS: 41 14:16:36 -12.924351 0.190180 BFGS: 42 14:16:37 -12.933629 0.180893 BFGS: 43 14:16:37 -12.942436 0.171394 BFGS: 44 14:16:37 -12.960231 0.910199 BFGS: 45 14:16:37 -13.082610 3.298639 BFGS: 46 14:16:37 -13.137361 0.388122 BFGS: 47 14:16:37 -13.143096 0.217785 BFGS: 48 14:16:37 -13.144109 0.218176 BFGS: 49 14:16:37 -13.146431 0.208016 BFGS: 50 14:16:37 -13.145725 0.218982 BFGS: 51 14:16:37 -13.146633 0.219430 BFGS: 52 14:16:37 -13.036377 3.058011 BFGS: 53 14:16:37 -13.147391 0.219809 BFGS: 54 14:16:37 -13.147165 0.415046 BFGS: 55 14:16:37 -13.147561 0.024235 BFGS: 56 14:16:37 -13.147566 0.008368 BFGS: 57 14:16:38 -13.147568 0.006503 BFGS: 58 14:16:38 -13.147569 0.001701 BFGS: 59 14:16:38 -13.147569 0.000126 BFGS: 60 14:16:38 -13.147569 0.000002 BFGS: 61 14:16:38 -13.147569 0.000000 BFGS: 62 14:16:38 -13.147569 0.000000 Minimization converged after 62 steps. Maximum force component: 4.8014733432280355e-31 eV/Angstrom Maximum stress component: 2.2707394831161677e-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 0.00000000e+00] [6.66666667e-01 3.33333333e-01 2.04565474e-35]] cellpar = Cell([[3.6519543393137175, 6.176007182245548e-17, -2.582230822161125e-36], [-1.8259771696568587, 3.162685231306491, -3.739202623090453e-36], [-2.000432852870053e-35, -7.837162501070416e-35, 4.311353978553054]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.80147334e-31 8.12001769e-48 -3.39503491e-67] [-4.80147334e-31 -8.12001769e-48 -4.15168286e-34]] stress = [ 7.55527127e-11 7.55527127e-11 2.27073948e-10 -1.50660553e-34 -1.30475866e-34 -1.93476686e-26] energy per atom = -4.382522910641162 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0