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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 16:07:22 -86.858621 2.719106 BFGS: 1 16:07:22 -87.062864 2.539110 BFGS: 2 16:07:22 -87.305275 2.309451 BFGS: 3 16:07:22 -87.524830 2.081989 BFGS: 4 16:07:22 -87.721745 1.856630 BFGS: 5 16:07:22 -87.896226 1.633285 BFGS: 6 16:07:23 -88.048469 1.411865 BFGS: 7 16:07:23 -88.178663 1.192284 BFGS: 8 16:07:23 -88.286988 0.974456 BFGS: 9 16:07:23 -88.373613 0.758300 BFGS: 10 16:07:23 -88.438704 0.543733 BFGS: 11 16:07:23 -88.482413 0.330676 BFGS: 12 16:07:23 -88.504888 0.119052 BFGS: 13 16:07:23 -88.508252 0.000601 BFGS: 14 16:07:23 -88.508252 0.000019 BFGS: 15 16:07:24 -88.508252 0.000019 BFGS: 16 16:07:24 -88.508252 0.000094 BFGS: 17 16:07:24 -88.508252 0.000173 BFGS: 18 16:07:24 -88.508252 0.000272 BFGS: 19 16:07:24 -88.508252 0.000285 BFGS: 20 16:07:24 -88.508252 0.000166 BFGS: 21 16:07:24 -88.508252 0.000036 BFGS: 22 16:07:24 -88.508252 0.000002 BFGS: 23 16:07:24 -88.508252 0.000000 BFGS: 24 16:07:25 -88.508252 0.000000 BFGS: 25 16:07:25 -88.508252 0.000000 Minimization converged after 25 steps. Maximum force component: 7.487920568268957e-12 eV/Angstrom Maximum stress component: 5.4847601706011986e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.80575603e-31 5.66826013e-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 2.82710204e-31 2.20298478e-01] [1.00000000e+00 9.80699839e-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([[2.5946065254596946, 1.2119350638907217e-17, 8.869785660131363e-37], [-1.2973032627298473, 2.246995163872972, 8.110599343510029e-33], [1.2058783831935002e-35, -2.68681848278775e-30, 36.416898413716595]]) forces = [[-4.54840812e-31 3.93903698e-31 -7.48792057e-12] [-3.41130609e-31 5.90855546e-31 7.48792057e-12] [ 9.09681623e-31 5.52458858e-43 -7.48792057e-12] [ 2.27420406e-31 -3.93903698e-31 7.48792057e-12] [-2.47948671e-48 5.52454609e-43 -7.48792057e-12] [-3.41130609e-31 7.87807395e-31 7.48792057e-12] [ 2.27420406e-31 5.52455671e-43 -7.48792057e-12] [ 2.47948671e-48 -5.52454609e-43 7.48792057e-12] [ 4.54840812e-31 -7.87807395e-31 -7.48792057e-12] [ 2.47948671e-48 -5.52454609e-43 7.48792057e-12] [ 2.27420406e-31 -3.93903698e-31 -7.48792057e-12] [-7.95971420e-31 1.96951849e-31 7.48792057e-12]] stress = [-5.48476017e-11 -5.48476017e-11 1.58317658e-22 -3.92273186e-37 -2.26476693e-37 -1.09359704e-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