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_001 ==== 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 12:54:40 -59.025414 0.372338 BFGS: 1 12:54:40 -59.028970 0.333275 BFGS: 2 12:54:41 -59.044226 0.182081 BFGS: 3 12:54:41 -59.042828 0.349497 BFGS: 4 12:54:41 -59.045176 0.125392 BFGS: 5 12:54:41 -59.045457 0.125286 BFGS: 6 12:54:41 -59.050811 0.222026 BFGS: 7 12:54:42 -59.055646 0.342803 BFGS: 8 12:54:42 -59.060478 0.418903 BFGS: 9 12:54:42 -59.065354 0.468615 BFGS: 10 12:54:42 -59.070244 0.500165 BFGS: 11 12:54:42 -59.075103 0.517856 BFGS: 12 12:54:42 -59.079882 0.524176 BFGS: 13 12:54:43 -59.084529 0.520622 BFGS: 14 12:54:43 -59.088988 0.508062 BFGS: 15 12:54:43 -59.093204 0.486900 BFGS: 16 12:54:43 -59.097118 0.457138 BFGS: 17 12:54:43 -59.100666 0.418368 BFGS: 18 12:54:43 -59.103778 0.369672 BFGS: 19 12:54:43 -59.106374 0.309354 BFGS: 20 12:54:44 -59.108355 0.234175 BFGS: 21 12:54:44 -59.109586 0.136494 BFGS: 22 12:54:44 -59.109893 0.047065 BFGS: 23 12:54:44 -59.109933 0.025073 BFGS: 24 12:54:44 -59.109959 0.000918 BFGS: 25 12:54:44 -59.109959 0.000658 BFGS: 26 12:54:45 -59.109959 0.000660 BFGS: 27 12:54:45 -59.109959 0.001120 BFGS: 28 12:54:45 -59.109960 0.001886 BFGS: 29 12:54:45 -59.109961 0.002508 BFGS: 30 12:54:45 -59.109962 0.002129 BFGS: 31 12:54:45 -59.109962 0.000950 BFGS: 32 12:54:46 -59.109963 0.000931 BFGS: 33 12:54:46 -59.109963 0.000795 BFGS: 34 12:54:46 -59.109963 0.000526 BFGS: 35 12:54:46 -59.109963 0.000232 BFGS: 36 12:54:46 -59.109963 0.000086 BFGS: 37 12:54:46 -59.109963 0.000014 BFGS: 38 12:54:46 -59.109963 0.000002 BFGS: 39 12:54:47 -59.109963 0.000000 BFGS: 40 12:54:47 -59.109963 0.000000 Minimization converged after 40 steps. Maximum force component: 2.6210286827206557e-09 eV/Angstrom Maximum stress component: 5.702538702057091e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16587042e-01 2.50000000e-01] [3.03975840e-36 8.34129578e-02 2.50000000e-01] [1.05227637e-35 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([[2.4573900827988813, -3.7439126188144672e-37, 0.0], [-1.4949789782592153e-36, 4.246935505492032, 0.0], [0.0, 0.0, 7.363709552899251]]) forces = [[-9.22637694e-46 2.62102868e-09 -1.51539614e-10] [ 9.22637694e-46 -2.62102868e-09 -1.51539614e-10] [ 9.08690140e-32 2.62102868e-09 1.51539614e-10] [-1.21158685e-31 -2.62102868e-09 1.51539614e-10] [-9.22637694e-46 2.62102868e-09 -1.51539614e-10] [ 9.22637694e-46 -2.62102868e-09 -1.51539614e-10] [ 1.81738028e-31 2.62102868e-09 1.51539614e-10] [-2.42317371e-31 -2.62102868e-09 1.51539614e-10]] stress = [-4.16873891e-11 -1.93839077e-12 5.70253870e-11 0.00000000e+00 0.00000000e+00 -1.26365285e-47] energy per atom = -7.388745329820524 =============================================== 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.