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 13:22:58 -11.719921 2.7149 BFGS: 1 13:22:58 -11.927763 2.3877 BFGS: 2 13:22:58 -12.158255 1.8583 BFGS: 3 13:22:58 -12.335580 1.1866 BFGS: 4 13:22:58 -12.448033 1.0945 BFGS: 5 13:22:58 -12.491472 1.0713 BFGS: 6 13:22:58 -12.514784 0.9969 BFGS: 7 13:22:58 -12.560831 0.8524 BFGS: 8 13:22:58 -12.600366 0.7300 BFGS: 9 13:22:58 -12.634033 0.6272 BFGS: 10 13:22:58 -12.662828 0.5402 BFGS: 11 13:22:58 -12.687557 0.4662 BFGS: 12 13:22:58 -12.708851 0.4026 BFGS: 13 13:22:58 -12.727205 0.3473 BFGS: 14 13:22:58 -12.743007 0.2987 BFGS: 15 13:22:58 -12.756564 0.2555 BFGS: 16 13:22:59 -12.768121 0.2168 BFGS: 17 13:22:59 -12.777879 0.1818 BFGS: 18 13:22:59 -12.786007 0.1500 BFGS: 19 13:22:59 -12.792654 0.1212 BFGS: 20 13:22:59 -12.797966 0.0954 BFGS: 21 13:22:59 -12.802089 0.0728 BFGS: 22 13:22:59 -12.805189 0.0538 BFGS: 23 13:22:59 -12.807455 0.0390 BFGS: 24 13:22:59 -12.809111 0.0291 BFGS: 25 13:22:59 -12.810417 0.0249 BFGS: 26 13:22:59 -12.811668 0.0270 BFGS: 27 13:22:59 -12.813187 0.0356 BFGS: 28 13:22:59 -12.815307 0.0506 BFGS: 29 13:22:59 -12.818331 0.0714 BFGS: 30 13:22:59 -12.822508 0.0964 BFGS: 31 13:22:59 -12.827997 0.1234 BFGS: 32 13:22:59 -12.834837 0.1500 BFGS: 33 13:22:59 -12.842946 0.1737 BFGS: 34 13:22:59 -12.852128 0.1927 BFGS: 35 13:22:59 -12.862114 0.2058 BFGS: 36 13:22:59 -12.872606 0.2129 BFGS: 37 13:22:59 -12.883317 0.2147 BFGS: 38 13:22:59 -12.894003 0.2121 BFGS: 39 13:22:59 -12.904479 0.2065 BFGS: 40 13:22:59 -12.914621 0.1989 BFGS: 41 13:22:59 -12.924351 0.1902 BFGS: 42 13:22:59 -12.933629 0.1809 BFGS: 43 13:22:59 -12.942436 0.1714 BFGS: 44 13:22:59 -12.960231 0.9102 BFGS: 45 13:22:59 -13.082610 3.2986 BFGS: 46 13:22:59 -13.137361 0.3881 BFGS: 47 13:22:59 -13.143096 0.2178 BFGS: 48 13:22:59 -13.144109 0.2182 BFGS: 49 13:22:59 -13.146431 0.2080 BFGS: 50 13:22:59 -13.145725 0.2190 BFGS: 51 13:22:59 -13.146633 0.2194 BFGS: 52 13:22:59 -13.036377 3.0580 BFGS: 53 13:22:59 -13.147391 0.2198 BFGS: 54 13:22:59 -13.147165 0.4150 BFGS: 55 13:22:59 -13.147561 0.0242 BFGS: 56 13:22:59 -13.147566 0.0084 BFGS: 57 13:22:59 -13.147568 0.0065 BFGS: 58 13:22:59 -13.147569 0.0017 BFGS: 59 13:22:59 -13.147569 0.0001 BFGS: 60 13:22:59 -13.147569 0.0000 BFGS: 61 13:22:59 -13.147569 0.0000 BFGS: 62 13:22:59 -13.147569 0.0000 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