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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 15:08:07 -87.959187 1.551653 BFGS: 1 15:08:07 -88.025223 1.428235 BFGS: 2 15:08:07 -88.153953 1.156400 BFGS: 3 15:08:07 -88.256645 0.892862 BFGS: 4 15:08:07 -88.333054 0.637925 BFGS: 5 15:08:07 -88.384615 0.391087 BFGS: 6 15:08:07 -88.411722 0.152347 BFGS: 7 15:08:07 -88.416727 0.017724 BFGS: 8 15:08:07 -88.416741 0.006061 BFGS: 9 15:08:07 -88.416744 0.005899 BFGS: 10 15:08:07 -88.416765 0.013523 BFGS: 11 15:08:07 -88.416805 0.026666 BFGS: 12 15:08:07 -88.416917 0.049141 BFGS: 13 15:08:07 -88.417164 0.076809 BFGS: 14 15:08:07 -88.417660 0.101230 BFGS: 15 15:08:07 -88.418259 0.098171 BFGS: 16 15:08:07 -88.418802 0.069902 BFGS: 17 15:08:07 -88.419130 0.023573 BFGS: 18 15:08:07 -88.419164 0.002140 BFGS: 19 15:08:07 -88.419164 0.000410 BFGS: 20 15:08:07 -88.419164 0.000099 BFGS: 21 15:08:07 -88.419164 0.000025 BFGS: 22 15:08:07 -88.419164 0.000004 BFGS: 23 15:08:07 -88.419164 0.000000 BFGS: 24 15:08:07 -88.419164 0.000000 Minimization converged after 24 steps. Maximum force component: 8.826917795977679e-10 eV/Angstrom Maximum stress component: 2.3803342033772324e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.93348304e-31 5.50163288e-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 2.59789565e-31 2.23694763e-01] [1.00000000e+00 1.00154326e-30 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([[2.5304198201313217, -3.0857364655876767e-18, 2.005023821910805e-19], [-1.2652099100656609, 2.1914078464733753, 4.0100476438473244e-19], [2.9440143173223043e-18, 8.49863729301803e-18, 37.150020644757106]]) forces = [[-6.73997226e-29 -2.03273846e-28 -8.82691780e-10] [ 6.86195916e-29 2.02697608e-28 8.82691780e-10] [-6.86195916e-29 -2.02697608e-28 -8.82691780e-10] [ 6.96176663e-29 2.03273846e-28 8.82691780e-10] [-6.72888255e-29 -2.03465926e-28 -8.82691780e-10] [ 6.86195916e-29 2.02697608e-28 8.82691780e-10] [-6.42301499e-29 -1.94636290e-28 -8.44094868e-10] [ 6.35647668e-29 1.96172927e-28 8.44094868e-10] [-6.44519442e-29 -1.94636290e-28 -8.44094868e-10] [ 6.33429724e-29 1.96172927e-28 8.44094868e-10] [-6.42301499e-29 -1.94636290e-28 -8.44094868e-10] [ 6.33429724e-29 1.96172927e-28 8.44094868e-10]] stress = [-2.31767953e-12 -2.31767953e-12 -2.38033420e-12 3.34188208e-26 1.15766191e-26 -7.42773077e-28] energy per atom = -7.368263693512792 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0