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 17:44:12 -86.861263 2.716955 BFGS: 1 17:44:12 -87.065183 2.537105 BFGS: 2 17:44:12 -87.307392 2.307448 BFGS: 3 17:44:12 -87.526747 2.079988 BFGS: 4 17:44:12 -87.723461 1.854631 BFGS: 5 17:44:12 -87.897740 1.631287 BFGS: 6 17:44:13 -88.049783 1.409869 BFGS: 7 17:44:13 -88.179776 1.190289 BFGS: 8 17:44:13 -88.287900 0.972463 BFGS: 9 17:44:13 -88.374325 0.756307 BFGS: 10 17:44:13 -88.439215 0.541741 BFGS: 11 17:44:13 -88.482724 0.328685 BFGS: 12 17:44:13 -88.505000 0.117062 BFGS: 13 17:44:13 -88.508252 0.000587 BFGS: 14 17:44:13 -88.508252 0.000010 BFGS: 15 17:44:14 -88.508252 0.000010 BFGS: 16 17:44:14 -88.508252 0.000024 BFGS: 17 17:44:14 -88.508252 0.000048 BFGS: 18 17:44:14 -88.508252 0.000088 BFGS: 19 17:44:14 -88.508252 0.000130 BFGS: 20 17:44:14 -88.508252 0.000144 BFGS: 21 17:44:14 -88.508252 0.000096 BFGS: 22 17:44:14 -88.508252 0.000027 BFGS: 23 17:44:14 -88.508252 0.000002 BFGS: 24 17:44:14 -88.508252 0.000000 BFGS: 25 17:44:14 -88.508252 0.000000 BFGS: 26 17:44:14 -88.508252 0.000000 Minimization converged after 26 steps. Maximum force component: 7.301970575622975e-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 5.88275230e-36 2.50000000e-01] [1.64568568e-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, -3.3449130726681988e-18, -5.494420571813559e-38], [-1.297303262731014, 2.246995163874993, -4.500973974411401e-38], [-1.2426243147099158e-35, -1.4253353297898344e-35, 34.425999673627565]]) forces = [[ 4.26413261e-32 -7.38569433e-32 -5.23030911e-63] [-5.11695913e-31 2.95427773e-31 1.30615197e-69] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.53508774e-30 -2.21570830e-31 -7.30197058e-12] [-3.24074078e-30 8.86283320e-31 -7.30197058e-12] [-1.87621835e-30 1.40328192e-30 7.30197058e-12] [ 5.11695913e-31 -8.86283320e-31 7.30197058e-12] [ 9.80750500e-31 -8.86283320e-31 -7.30197058e-12] [-1.53508774e-30 1.47713887e-30 -7.30197058e-12] [ 3.83771935e-31 -2.95427773e-31 7.30197058e-12] [ 1.87621835e-30 -2.06799441e-30 7.30197058e-12]] stress = [-5.50210142e-11 -5.50210142e-11 1.06171873e-22 -2.27802767e-47 -1.98601189e-47 1.50287511e-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