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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== 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 16:00:37 -86.858621 2.7191 BFGS: 1 16:00:37 -87.062864 2.5391 BFGS: 2 16:00:37 -87.305275 2.3095 BFGS: 3 16:00:37 -87.524830 2.0820 BFGS: 4 16:00:37 -87.721745 1.8566 BFGS: 5 16:00:37 -87.896226 1.6333 BFGS: 6 16:00:37 -88.048469 1.4119 BFGS: 7 16:00:37 -88.178663 1.1923 BFGS: 8 16:00:37 -88.286988 0.9745 BFGS: 9 16:00:37 -88.373613 0.7583 BFGS: 10 16:00:37 -88.438704 0.5437 BFGS: 11 16:00:37 -88.482413 0.3307 BFGS: 12 16:00:37 -88.504888 0.1191 BFGS: 13 16:00:37 -88.508252 0.0006 BFGS: 14 16:00:37 -88.508252 0.0000 BFGS: 15 16:00:37 -88.508252 0.0000 BFGS: 16 16:00:37 -88.508252 0.0001 BFGS: 17 16:00:37 -88.508252 0.0002 BFGS: 18 16:00:37 -88.508252 0.0003 BFGS: 19 16:00:37 -88.508252 0.0003 BFGS: 20 16:00:37 -88.508252 0.0002 BFGS: 21 16:00:37 -88.508252 0.0000 BFGS: 22 16:00:37 -88.508252 0.0000 BFGS: 23 16:00:37 -88.508252 0.0000 BFGS: 24 16:00:37 -88.508252 0.0000 BFGS: 25 16:00:37 -88.508252 0.0000 Minimization converged after 25 steps. Maximum force component: 7.487899826420439e-12 eV/Angstrom Maximum stress component: 5.4847185547314554e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.65437589e-31 5.63757871e-31 4.46368188e-01] [0.00000000e+00 1.03900403e-16 5.53631812e-01] [6.66666667e-01 3.33333333e-01 7.79701522e-01] [6.66666667e-01 3.33333333e-01 8.86965145e-01] [3.33333333e-01 6.66666667e-01 1.13034855e-01] [3.33333333e-01 6.66666667e-01 2.20298478e-01] [1.14897458e-17 2.73123387e-31 2.20298478e-01] [1.00000000e+00 9.80699868e-31 7.79701522e-01] [6.66666667e-01 3.33333333e-01 5.53631812e-01] [6.66666667e-01 3.33333333e-01 1.13034855e-01] [3.33333333e-01 6.66666667e-01 8.86965145e-01] [3.33333333e-01 6.66666667e-01 4.46368188e-01]] cellpar = Cell([[2.594606525459695, -3.3398041465802687e-18, 7.546179554235468e-37], [-1.2973032627298475, 2.246995163872972, 8.110571259836126e-33], [1.0423687495511224e-35, -2.6868162593354735e-30, 36.416898413716666]]) forces = [[-1.13710203e-31 1.96951849e-31 -7.48789983e-12] [ 2.27420406e-31 -1.18171109e-30 7.48789983e-12] [-6.82261217e-31 3.93903698e-31 -7.48789983e-12] [ 6.82261217e-31 -1.18171109e-30 7.48789983e-12] [-9.09681623e-31 7.87807395e-31 -7.48789983e-12] [ 6.25406116e-31 -2.95427773e-31 7.48789983e-12] [ 2.13206630e-31 5.16998603e-31 -7.48789983e-12] [ 9.09681623e-31 -1.96951849e-31 7.48789983e-12] [-3.41130609e-31 9.84759244e-31 -7.48789983e-12] [ 1.59194284e-30 -3.93903698e-31 7.48789983e-12] [ 3.64298067e-48 7.87807395e-31 -7.48789983e-12] [ 7.92953615e-48 7.87807395e-31 7.48789983e-12]] stress = [-5.48471855e-11 -5.48471855e-11 1.58315576e-22 1.93896060e-42 3.45577579e-42 -2.03735289e-26] energy per atom = -7.375687694255819 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0