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 16:08:58 -86.858621 2.719106 BFGS: 1 16:08:58 -87.062864 2.539110 BFGS: 2 16:08:58 -87.305275 2.309451 BFGS: 3 16:08:58 -87.524830 2.081988 BFGS: 4 16:08:58 -87.721745 1.856630 BFGS: 5 16:08:58 -87.896226 1.633285 BFGS: 6 16:08:58 -88.048469 1.411865 BFGS: 7 16:08:58 -88.178663 1.192284 BFGS: 8 16:08:58 -88.286988 0.974456 BFGS: 9 16:08:58 -88.373613 0.758300 BFGS: 10 16:08:58 -88.438704 0.543733 BFGS: 11 16:08:58 -88.482413 0.330676 BFGS: 12 16:08:58 -88.504888 0.119052 BFGS: 13 16:08:58 -88.508252 0.000601 BFGS: 14 16:08:58 -88.508252 0.000019 BFGS: 15 16:08:58 -88.508252 0.000019 BFGS: 16 16:08:58 -88.508252 0.000094 BFGS: 17 16:08:58 -88.508252 0.000173 BFGS: 18 16:08:58 -88.508252 0.000272 BFGS: 19 16:08:58 -88.508252 0.000285 BFGS: 20 16:08:58 -88.508252 0.000166 BFGS: 21 16:08:58 -88.508252 0.000036 BFGS: 22 16:08:58 -88.508252 0.000002 BFGS: 23 16:08:59 -88.508252 0.000000 BFGS: 24 16:08:59 -88.508252 0.000000 BFGS: 25 16:08:59 -88.508252 0.000000 Minimization converged after 25 steps. Maximum force component: 7.487911678871912e-12 eV/Angstrom Maximum stress component: 5.484861275263333e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.78899137e-31 5.18231027e-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 2.74922196e-31 2.20298478e-01] [1.00000000e+00 9.39184041e-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([[2.594606525459694, -4.5798087310929755e-18, 8.89907463541389e-37], [-1.297303262729847, 2.2469951638729713, 8.110567887521598e-33], [1.222061202680849e-35, -2.686820749077775e-30, 36.41689841371663]]) forces = [[ 3.12703058e-31 -6.40093509e-31 -7.48791168e-12] [-4.40627036e-31 -5.52453642e-43 7.48791168e-12] [-1.98992855e-31 1.13247313e-30 -7.48791168e-12] [ 4.54840812e-31 -5.52455222e-43 7.48791168e-12] [-2.27420406e-31 1.18171109e-30 -7.48791168e-12] [ 8.52826522e-32 3.93903698e-31 7.48791168e-12] [-4.83268362e-31 6.40093509e-31 -7.48791168e-12] [ 2.27420406e-31 -3.93903698e-31 7.48791168e-12] [ 1.98992855e-31 5.52454068e-43 -7.48791168e-12] [ 2.27420406e-31 -3.93903698e-31 7.48791168e-12] [ 2.27420406e-31 5.52454018e-43 -7.48791168e-12] [-2.27420406e-31 -5.52454018e-43 7.48791168e-12]] stress = [-5.48486128e-11 -5.48486128e-11 1.58316337e-22 -4.04670352e-42 1.84045740e-47 -7.19924359e-27] energy per atom = -7.37568769425582 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0