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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 15:54:48 -59.025414 0.372338 BFGS: 1 15:54:48 -59.028970 0.333275 BFGS: 2 15:54:48 -59.044226 0.182081 BFGS: 3 15:54:48 -59.042828 0.349497 BFGS: 4 15:54:48 -59.045176 0.125392 BFGS: 5 15:54:48 -59.045457 0.125286 BFGS: 6 15:54:48 -59.050811 0.222026 BFGS: 7 15:54:48 -59.055646 0.342803 BFGS: 8 15:54:48 -59.060478 0.418903 BFGS: 9 15:54:48 -59.065354 0.468615 BFGS: 10 15:54:48 -59.070244 0.500165 BFGS: 11 15:54:48 -59.075103 0.517856 BFGS: 12 15:54:48 -59.079882 0.524176 BFGS: 13 15:54:48 -59.084529 0.520622 BFGS: 14 15:54:48 -59.088988 0.508062 BFGS: 15 15:54:48 -59.093204 0.486900 BFGS: 16 15:54:48 -59.097118 0.457138 BFGS: 17 15:54:48 -59.100666 0.418368 BFGS: 18 15:54:48 -59.103778 0.369672 BFGS: 19 15:54:48 -59.106374 0.309354 BFGS: 20 15:54:48 -59.108355 0.234175 BFGS: 21 15:54:48 -59.109586 0.136494 BFGS: 22 15:54:48 -59.109893 0.047065 BFGS: 23 15:54:48 -59.109933 0.025073 BFGS: 24 15:54:48 -59.109959 0.000918 BFGS: 25 15:54:48 -59.109959 0.000658 BFGS: 26 15:54:48 -59.109959 0.000660 BFGS: 27 15:54:48 -59.109959 0.001120 BFGS: 28 15:54:48 -59.109960 0.001886 BFGS: 29 15:54:48 -59.109961 0.002508 BFGS: 30 15:54:48 -59.109962 0.002129 BFGS: 31 15:54:48 -59.109962 0.000950 BFGS: 32 15:54:48 -59.109963 0.000931 BFGS: 33 15:54:48 -59.109963 0.000795 BFGS: 34 15:54:48 -59.109963 0.000526 BFGS: 35 15:54:48 -59.109963 0.000232 BFGS: 36 15:54:48 -59.109963 0.000086 BFGS: 37 15:54:49 -59.109963 0.000014 BFGS: 38 15:54:49 -59.109963 0.000002 BFGS: 39 15:54:49 -59.109963 0.000000 BFGS: 40 15:54:49 -59.109963 0.000000 Minimization converged after 40 steps. Maximum force component: 2.6209191743981064e-09 eV/Angstrom Maximum stress component: 5.7025448086595346e-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] [6.05644162e-33 8.34129578e-02 2.50000000e-01] [0.00000000e+00 9.16587042e-01 7.50000000e-01] [8.98616011e-33 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([[2.4573900827988444, 9.457341844815453e-37, 0.0], [2.5678256206906312e-36, 4.246935505491961, 0.0], [0.0, 0.0, 7.363709552899217]]) forces = [[-6.66372769e-31 2.62091917e-09 -1.51540096e-10] [ 2.42317371e-31 -2.62091917e-09 -1.51540096e-10] [-2.42317371e-31 2.62091917e-09 1.51540096e-10] [ 2.42317371e-31 -2.62091917e-09 1.51540096e-10] [-6.05793427e-31 2.62091917e-09 -1.51540096e-10] [ 1.21158685e-31 -2.62091917e-09 -1.51540096e-10] [-2.42317371e-31 2.62091917e-09 1.51540096e-10] [ 2.42317371e-31 -2.62091917e-09 1.51540096e-10]] stress = [-4.16852701e-11 -1.93918917e-12 5.70254481e-11 0.00000000e+00 0.00000000e+00 2.17021987e-47] 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.