element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 22:15:03 -87.959187 1.551653 BFGS: 1 22:15:03 -88.025223 1.428236 BFGS: 2 22:15:03 -88.153953 1.156400 BFGS: 3 22:15:03 -88.256646 0.892862 BFGS: 4 22:15:03 -88.333054 0.637925 BFGS: 5 22:15:04 -88.384615 0.391087 BFGS: 6 22:15:04 -88.411722 0.152347 BFGS: 7 22:15:04 -88.416727 0.017724 BFGS: 8 22:15:04 -88.416741 0.006061 BFGS: 9 22:15:04 -88.416744 0.005899 BFGS: 10 22:15:04 -88.416765 0.013523 BFGS: 11 22:15:04 -88.416805 0.026666 BFGS: 12 22:15:05 -88.416917 0.049141 BFGS: 13 22:15:05 -88.417164 0.076809 BFGS: 14 22:15:05 -88.417660 0.101230 BFGS: 15 22:15:05 -88.418259 0.098171 BFGS: 16 22:15:05 -88.418802 0.069902 BFGS: 17 22:15:05 -88.419130 0.023573 BFGS: 18 22:15:05 -88.419164 0.002140 BFGS: 19 22:15:06 -88.419164 0.000410 BFGS: 20 22:15:06 -88.419164 0.000099 BFGS: 21 22:15:06 -88.419164 0.000025 BFGS: 22 22:15:06 -88.419164 0.000004 BFGS: 23 22:15:06 -88.419164 0.000000 BFGS: 24 22:15:06 -88.419164 0.000000 Minimization converged after 24 steps. Maximum force component: 8.823806149671298e-10 eV/Angstrom Maximum stress component: 2.3803187018010038e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.78205580e-31 5.59303381e-31 4.42973275e-01] [0.00000000e+00 1.03900403e-16 5.57026725e-01] [6.66666667e-01 3.33333333e-01 7.76306608e-01] [6.66666667e-01 3.33333333e-01 8.90360058e-01] [3.33333333e-01 6.66666667e-01 1.09639942e-01] [3.33333333e-01 6.66666667e-01 2.23693392e-01] [1.14897458e-17 2.84397508e-31 2.23694763e-01] [1.00000000e+00 9.65334433e-31 7.76305237e-01] [6.66666667e-01 3.33333333e-01 5.57028097e-01] [6.66666667e-01 3.33333333e-01 1.09638570e-01] [3.33333333e-01 6.66666667e-01 8.90361430e-01] [3.33333333e-01 6.66666667e-01 4.42971903e-01]] cellpar = Cell([[2.5304198201313266, 2.623182838870869e-18, 1.9638404326546185e-19], [-1.2652099100656633, 2.1914078464733784, 3.9276808653092756e-19], [2.8835439714917685e-18, 8.324074440801796e-18, 37.150020686244474]]) forces = [[-7.03746703e-29 -1.97135682e-28 -8.82380615e-10] [ 6.76022407e-29 1.99248557e-28 8.82380615e-10] [-7.07073618e-29 -1.96943602e-28 -8.82380615e-10] [ 6.76022407e-29 1.99248557e-28 8.82380615e-10] [-7.07073618e-29 -1.96943602e-28 -8.82380615e-10] [ 6.91548013e-29 1.96559443e-28 8.82380615e-10] [-6.74897377e-29 -1.87142909e-28 -8.43783964e-10] [ 6.48282053e-29 1.87911227e-28 8.43783964e-10] [-6.79333264e-29 -1.85606272e-28 -8.43783964e-10] [ 6.41628222e-29 1.88295386e-28 8.43783964e-10] [-6.72679433e-29 -1.85990432e-28 -8.43783964e-10] [ 6.42737194e-29 1.87334988e-28 8.43783964e-10]] stress = [-2.31870544e-12 -2.31870544e-12 -2.38031870e-12 3.27321821e-26 1.13387605e-26 1.00171626e-27] energy per atom = -7.368263693512795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0