element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 15:21:21 -86.861263 2.716955 BFGS: 1 15:21:21 -87.065183 2.537105 BFGS: 2 15:21:21 -87.307392 2.307448 BFGS: 3 15:21:21 -87.526747 2.079988 BFGS: 4 15:21:21 -87.723461 1.854631 BFGS: 5 15:21:21 -87.897740 1.631287 BFGS: 6 15:21:21 -88.049783 1.409869 BFGS: 7 15:21:21 -88.179776 1.190289 BFGS: 8 15:21:21 -88.287900 0.972463 BFGS: 9 15:21:21 -88.374325 0.756307 BFGS: 10 15:21:21 -88.439215 0.541741 BFGS: 11 15:21:21 -88.482724 0.328685 BFGS: 12 15:21:21 -88.505000 0.117062 BFGS: 13 15:21:21 -88.508252 0.000587 BFGS: 14 15:21:21 -88.508252 0.000010 BFGS: 15 15:21:21 -88.508252 0.000010 BFGS: 16 15:21:21 -88.508252 0.000024 BFGS: 17 15:21:21 -88.508252 0.000048 BFGS: 18 15:21:21 -88.508252 0.000088 BFGS: 19 15:21:21 -88.508252 0.000130 BFGS: 20 15:21:21 -88.508252 0.000144 BFGS: 21 15:21:21 -88.508252 0.000096 BFGS: 22 15:21:21 -88.508252 0.000027 BFGS: 23 15:21:21 -88.508252 0.000002 BFGS: 24 15:21:21 -88.508252 0.000000 BFGS: 25 15:21:21 -88.508252 0.000000 BFGS: 26 15:21:21 -88.508252 0.000000 Minimization converged after 26 steps. Maximum force component: 7.301952796883406e-12 eV/Angstrom Maximum stress component: 5.502101423261181e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 3.51084041e-34 2.50000000e-01] [1.93639434e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.69164265e-01] [6.66666667e-01 3.33333333e-01 3.69164265e-01] [6.66666667e-01 3.33333333e-01 1.30835735e-01] [3.33333333e-01 6.66666667e-01 6.30835735e-01] [3.33333333e-01 6.66666667e-01 1.30835735e-01] [6.66666667e-01 3.33333333e-01 6.30835735e-01] [6.66666667e-01 3.33333333e-01 8.69164265e-01] [3.33333333e-01 6.66666667e-01 3.69164265e-01]] cellpar = Cell([[2.594606525462028, -3.2953291532916296e-18, 9.94576965102527e-40], [-1.297303262731014, 2.246995163874993, 3.5785979479193933e-37], [-1.3718661412800096e-36, -5.847737655530241e-36, 34.425999673627565]]) forces = [[ 4.26413261e-032 -7.38569433e-032 2.17917846e-064] [-5.11695913e-031 2.95427773e-031 4.69195031e-068] [ 8.68443192e-102 3.70183927e-101 -2.17929608e-064] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 1.53508774e-030 -2.21570830e-031 -7.30195280e-012] [-3.24074078e-030 8.86283320e-031 -7.30195280e-012] [-1.87621835e-030 1.40328192e-030 7.30195280e-012] [ 5.11695913e-031 -8.86283320e-031 7.30195280e-012] [ 9.80750500e-031 -8.86283320e-031 -7.30195280e-012] [-1.53508774e-030 1.47713887e-030 -7.30195280e-012] [ 3.83771935e-031 -2.95427773e-031 7.30195280e-012] [ 1.87621835e-030 -2.06799441e-030 7.30195280e-012]] stress = [-5.50210142e-11 -5.50210142e-11 1.06171165e-22 -6.33171339e-42 -2.19257135e-48 1.43772472e-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