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 09:42:23 -59.025414 0.372338 BFGS: 1 09:42:23 -59.028970 0.333275 BFGS: 2 09:42:23 -59.044226 0.182081 BFGS: 3 09:42:23 -59.042828 0.349497 BFGS: 4 09:42:23 -59.045176 0.125392 BFGS: 5 09:42:23 -59.045457 0.125286 BFGS: 6 09:42:23 -59.050811 0.222026 BFGS: 7 09:42:23 -59.055646 0.342803 BFGS: 8 09:42:23 -59.060478 0.418903 BFGS: 9 09:42:23 -59.065354 0.468615 BFGS: 10 09:42:23 -59.070244 0.500165 BFGS: 11 09:42:23 -59.075103 0.517856 BFGS: 12 09:42:23 -59.079882 0.524176 BFGS: 13 09:42:23 -59.084529 0.520622 BFGS: 14 09:42:23 -59.088988 0.508062 BFGS: 15 09:42:23 -59.093204 0.486900 BFGS: 16 09:42:23 -59.097118 0.457138 BFGS: 17 09:42:23 -59.100666 0.418368 BFGS: 18 09:42:24 -59.103778 0.369672 BFGS: 19 09:42:24 -59.106374 0.309354 BFGS: 20 09:42:24 -59.108355 0.234175 BFGS: 21 09:42:24 -59.109586 0.136494 BFGS: 22 09:42:24 -59.109893 0.047065 BFGS: 23 09:42:24 -59.109933 0.025073 BFGS: 24 09:42:24 -59.109959 0.000918 BFGS: 25 09:42:24 -59.109959 0.000658 BFGS: 26 09:42:24 -59.109959 0.000660 BFGS: 27 09:42:24 -59.109959 0.001120 BFGS: 28 09:42:24 -59.109960 0.001886 BFGS: 29 09:42:24 -59.109961 0.002508 BFGS: 30 09:42:24 -59.109962 0.002129 BFGS: 31 09:42:24 -59.109962 0.000950 BFGS: 32 09:42:24 -59.109963 0.000931 BFGS: 33 09:42:24 -59.109963 0.000795 BFGS: 34 09:42:24 -59.109963 0.000526 BFGS: 35 09:42:24 -59.109963 0.000232 BFGS: 36 09:42:24 -59.109963 0.000086 BFGS: 37 09:42:24 -59.109963 0.000014 BFGS: 38 09:42:24 -59.109963 0.000002 BFGS: 39 09:42:24 -59.109963 0.000000 BFGS: 40 09:42:24 -59.109963 0.000000 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.