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 16:45:22 -59.025414 0.3723 BFGS: 1 16:45:22 -59.028970 0.3333 BFGS: 2 16:45:22 -59.044226 0.1821 BFGS: 3 16:45:22 -59.042828 0.3495 BFGS: 4 16:45:22 -59.045176 0.1254 BFGS: 5 16:45:22 -59.045457 0.1253 BFGS: 6 16:45:22 -59.050811 0.2220 BFGS: 7 16:45:22 -59.055646 0.3428 BFGS: 8 16:45:22 -59.060478 0.4189 BFGS: 9 16:45:22 -59.065354 0.4686 BFGS: 10 16:45:22 -59.070244 0.5002 BFGS: 11 16:45:22 -59.075103 0.5179 BFGS: 12 16:45:22 -59.079882 0.5242 BFGS: 13 16:45:22 -59.084529 0.5206 BFGS: 14 16:45:22 -59.088988 0.5081 BFGS: 15 16:45:23 -59.093204 0.4869 BFGS: 16 16:45:23 -59.097118 0.4571 BFGS: 17 16:45:23 -59.100666 0.4184 BFGS: 18 16:45:23 -59.103778 0.3697 BFGS: 19 16:45:23 -59.106374 0.3094 BFGS: 20 16:45:23 -59.108355 0.2342 BFGS: 21 16:45:23 -59.109586 0.1365 BFGS: 22 16:45:23 -59.109893 0.0471 BFGS: 23 16:45:23 -59.109933 0.0251 BFGS: 24 16:45:23 -59.109959 0.0009 BFGS: 25 16:45:23 -59.109959 0.0007 BFGS: 26 16:45:23 -59.109959 0.0007 BFGS: 27 16:45:23 -59.109959 0.0011 BFGS: 28 16:45:23 -59.109960 0.0019 BFGS: 29 16:45:23 -59.109961 0.0025 BFGS: 30 16:45:23 -59.109962 0.0021 BFGS: 31 16:45:23 -59.109962 0.0009 BFGS: 32 16:45:23 -59.109963 0.0009 BFGS: 33 16:45:23 -59.109963 0.0008 BFGS: 34 16:45:23 -59.109963 0.0005 BFGS: 35 16:45:23 -59.109963 0.0002 BFGS: 36 16:45:23 -59.109963 0.0001 BFGS: 37 16:45:23 -59.109963 0.0000 BFGS: 38 16:45:23 -59.109963 0.0000 BFGS: 39 16:45:23 -59.109963 0.0000 BFGS: 40 16:45:23 -59.109963 0.0000 Minimization converged after 40 steps. Maximum force component: 2.6209003318317103e-09 eV/Angstrom Maximum stress component: 5.702546728488064e-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] [0.00000000e+00 8.34129578e-02 2.50000000e-01] [1.22820534e-35 9.16587042e-01 7.50000000e-01] [1.81753379e-35 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, 6.798443880343438e-38, 0.0], [1.2962326703307273e-36, 4.246935505491961, 0.0], [0.0, 0.0, 7.363709552899218]]) forces = [[-6.05793427e-32 2.62090033e-09 -1.51540416e-10] [-7.99940718e-46 -2.62090033e-09 -1.51540416e-10] [-1.21158685e-31 2.62090033e-09 1.51540416e-10] [ 1.81738028e-31 -2.62090033e-09 1.51540416e-10] [-4.84634741e-31 2.62090033e-09 -1.51540416e-10] [-7.99940718e-46 -2.62090033e-09 -1.51540416e-10] [-2.12027699e-31 2.62090033e-09 1.51540416e-10] [-7.99940718e-46 -2.62090033e-09 1.51540416e-10]] stress = [-4.16858381e-11 -1.94076728e-12 5.70254673e-11 0.00000000e+00 0.00000000e+00 2.36211310e-33] energy per atom = -7.3887453298205195 =============================================== 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.