element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 16:55:06 -59.025414 0.372338 BFGS: 1 16:55:06 -59.028970 0.333275 BFGS: 2 16:55:06 -59.044226 0.182081 BFGS: 3 16:55:06 -59.042828 0.349497 BFGS: 4 16:55:06 -59.045176 0.125392 BFGS: 5 16:55:06 -59.045457 0.125286 BFGS: 6 16:55:06 -59.050811 0.222026 BFGS: 7 16:55:06 -59.055646 0.342803 BFGS: 8 16:55:06 -59.060478 0.418903 BFGS: 9 16:55:06 -59.065354 0.468615 BFGS: 10 16:55:06 -59.070244 0.500165 BFGS: 11 16:55:06 -59.075103 0.517856 BFGS: 12 16:55:06 -59.079882 0.524176 BFGS: 13 16:55:06 -59.084529 0.520622 BFGS: 14 16:55:06 -59.088988 0.508062 BFGS: 15 16:55:06 -59.093204 0.486900 BFGS: 16 16:55:06 -59.097118 0.457138 BFGS: 17 16:55:06 -59.100666 0.418368 BFGS: 18 16:55:06 -59.103778 0.369672 BFGS: 19 16:55:06 -59.106374 0.309354 BFGS: 20 16:55:06 -59.108355 0.234175 BFGS: 21 16:55:06 -59.109586 0.136494 BFGS: 22 16:55:06 -59.109893 0.047065 BFGS: 23 16:55:06 -59.109933 0.025073 BFGS: 24 16:55:06 -59.109959 0.000918 BFGS: 25 16:55:06 -59.109959 0.000658 BFGS: 26 16:55:06 -59.109959 0.000660 BFGS: 27 16:55:06 -59.109959 0.001120 BFGS: 28 16:55:06 -59.109960 0.001886 BFGS: 29 16:55:06 -59.109961 0.002508 BFGS: 30 16:55:06 -59.109962 0.002129 BFGS: 31 16:55:07 -59.109962 0.000950 BFGS: 32 16:55:07 -59.109963 0.000931 BFGS: 33 16:55:07 -59.109963 0.000795 BFGS: 34 16:55:07 -59.109963 0.000526 BFGS: 35 16:55:07 -59.109963 0.000232 BFGS: 36 16:55:07 -59.109963 0.000086 BFGS: 37 16:55:07 -59.109963 0.000014 BFGS: 38 16:55:07 -59.109963 0.000002 BFGS: 39 16:55:07 -59.109963 0.000000 BFGS: 40 16:55:07 -59.109963 0.000000 Minimization converged after 40 steps. Maximum force component: 2.621007342586135e-09 eV/Angstrom Maximum stress component: 5.702548654415679e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.51405886e-33 4.16587042e-01 2.50000000e-01] [0.00000000e+00 8.34129578e-02 2.50000000e-01] [1.03569602e-33 9.16587042e-01 7.50000000e-01] [0.00000000e+00 5.83412958e-01 7.50000000e-01] [5.00000000e-01 9.16587042e-01 2.50000000e-01] [5.00000000e-01 5.83412958e-01 2.50000000e-01] [5.00000000e-01 4.16587042e-01 7.50000000e-01] [5.00000000e-01 8.34129578e-02 7.50000000e-01]] cellpar = Cell([[2.4573900827988826, -2.8952727051620537e-37, 0.0], [-1.239285393340669e-36, 4.246935505492032, 0.0], [0.0, 0.0, 7.363709552899252]]) forces = [[-6.05793427e-32 2.62100734e-09 -1.51540560e-10] [-1.21158685e-31 -2.62100734e-09 -1.51540560e-10] [ 1.21158685e-31 2.62100734e-09 1.51540560e-10] [-1.21158685e-31 -2.62100734e-09 1.51540560e-10] [ 2.42317371e-31 2.62100734e-09 -1.51540560e-10] [ 9.08690140e-32 -2.62100734e-09 -1.51540560e-10] [-3.63476056e-31 2.62100734e-09 1.51540560e-10] [-1.21158685e-31 -2.62100734e-09 1.51540560e-10]] stress = [-4.16839242e-11 -1.93652739e-12 5.70254865e-11 0.00000000e+00 0.00000000e+00 2.36211310e-33] energy per atom = -7.388745329820522 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.