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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 ==== 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 15:13:14 -11.719921 2.714924 BFGS: 1 15:13:14 -11.927763 2.387734 BFGS: 2 15:13:14 -12.158255 1.858332 BFGS: 3 15:13:14 -12.335580 1.186576 BFGS: 4 15:13:14 -12.448033 1.094469 BFGS: 5 15:13:14 -12.491472 1.071309 BFGS: 6 15:13:14 -12.514784 0.996904 BFGS: 7 15:13:14 -12.560831 0.852435 BFGS: 8 15:13:14 -12.600366 0.730033 BFGS: 9 15:13:14 -12.634033 0.627167 BFGS: 10 15:13:14 -12.662828 0.540250 BFGS: 11 15:13:14 -12.687557 0.466224 BFGS: 12 15:13:14 -12.708851 0.402581 BFGS: 13 15:13:14 -12.727205 0.347286 BFGS: 14 15:13:14 -12.743007 0.298703 BFGS: 15 15:13:14 -12.756564 0.255536 BFGS: 16 15:13:14 -12.768121 0.216794 BFGS: 17 15:13:14 -12.777879 0.181793 BFGS: 18 15:13:14 -12.786007 0.150009 BFGS: 19 15:13:14 -12.792654 0.121222 BFGS: 20 15:13:14 -12.797966 0.095418 BFGS: 21 15:13:14 -12.802089 0.072800 BFGS: 22 15:13:14 -12.805189 0.053789 BFGS: 23 15:13:14 -12.807455 0.038986 BFGS: 24 15:13:14 -12.809111 0.029107 BFGS: 25 15:13:14 -12.810417 0.024890 BFGS: 26 15:13:14 -12.811668 0.026959 BFGS: 27 15:13:14 -12.813187 0.035602 BFGS: 28 15:13:14 -12.815307 0.050645 BFGS: 29 15:13:14 -12.818331 0.071390 BFGS: 30 15:13:14 -12.822508 0.096354 BFGS: 31 15:13:14 -12.827997 0.123387 BFGS: 32 15:13:14 -12.834837 0.149985 BFGS: 33 15:13:14 -12.842946 0.173718 BFGS: 34 15:13:14 -12.852128 0.192682 BFGS: 35 15:13:14 -12.862114 0.205807 BFGS: 36 15:13:14 -12.872606 0.212941 BFGS: 37 15:13:14 -12.883317 0.214695 BFGS: 38 15:13:14 -12.894003 0.212148 BFGS: 39 15:13:15 -12.904479 0.206519 BFGS: 40 15:13:15 -12.914621 0.198913 BFGS: 41 15:13:15 -12.924351 0.190180 BFGS: 42 15:13:15 -12.933629 0.180893 BFGS: 43 15:13:15 -12.942436 0.171394 BFGS: 44 15:13:15 -12.960231 0.910200 BFGS: 45 15:13:15 -13.082610 3.298640 BFGS: 46 15:13:15 -13.137361 0.388122 BFGS: 47 15:13:15 -13.143096 0.217785 BFGS: 48 15:13:15 -13.144109 0.218176 BFGS: 49 15:13:15 -13.146431 0.208010 BFGS: 50 15:13:15 -13.145725 0.218982 BFGS: 51 15:13:15 -13.146633 0.219430 BFGS: 52 15:13:15 -13.036376 3.058010 BFGS: 53 15:13:15 -13.147391 0.219809 BFGS: 54 15:13:15 -13.147165 0.415063 BFGS: 55 15:13:15 -13.147561 0.024223 BFGS: 56 15:13:15 -13.147566 0.008368 BFGS: 57 15:13:15 -13.147568 0.006501 BFGS: 58 15:13:15 -13.147569 0.001699 BFGS: 59 15:13:15 -13.147569 0.000125 BFGS: 60 15:13:15 -13.147569 0.000002 BFGS: 61 15:13:15 -13.147569 0.000000 BFGS: 62 15:13:15 -13.147569 0.000000 Minimization converged after 62 steps. Maximum force component: 1.4404420029683411e-30 eV/Angstrom Maximum stress component: 2.2656739001138284e-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 1.62254955e-35] [6.66666667e-01 3.33333333e-01 0.00000000e+00]] cellpar = Cell([[3.651954339313541, 6.251803051397201e-17, 3.0617550456442657e-35], [-1.8259771696567706, 3.1626852313063436, 5.418609559851507e-35], [3.072583155718298e-35, 6.51254758397857e-36, 4.311353978553084]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.44044200e-30 -8.31639578e-31 -6.19743462e-66] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 7.53362050e-11 7.53362050e-11 2.26567390e-10 -6.59139919e-35 -2.59938014e-45 2.85059792e-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