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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 16:47:14 -86.861263 2.716955 BFGS: 1 16:47:14 -87.065183 2.537105 BFGS: 2 16:47:14 -87.307392 2.307448 BFGS: 3 16:47:14 -87.526747 2.079988 BFGS: 4 16:47:14 -87.723461 1.854631 BFGS: 5 16:47:14 -87.897740 1.631288 BFGS: 6 16:47:14 -88.049783 1.409869 BFGS: 7 16:47:14 -88.179776 1.190289 BFGS: 8 16:47:14 -88.287900 0.972463 BFGS: 9 16:47:14 -88.374325 0.756307 BFGS: 10 16:47:14 -88.439215 0.541741 BFGS: 11 16:47:14 -88.482724 0.328685 BFGS: 12 16:47:14 -88.505000 0.117062 BFGS: 13 16:47:14 -88.508252 0.000587 BFGS: 14 16:47:14 -88.508252 0.000010 BFGS: 15 16:47:14 -88.508252 0.000010 BFGS: 16 16:47:14 -88.508252 0.000024 BFGS: 17 16:47:14 -88.508252 0.000048 BFGS: 18 16:47:14 -88.508252 0.000088 BFGS: 19 16:47:14 -88.508252 0.000130 BFGS: 20 16:47:14 -88.508252 0.000144 BFGS: 21 16:47:14 -88.508252 0.000096 BFGS: 22 16:47:14 -88.508252 0.000027 BFGS: 23 16:47:14 -88.508252 0.000002 BFGS: 24 16:47:14 -88.508252 0.000000 BFGS: 25 16:47:14 -88.508252 0.000000 BFGS: 26 16:47:14 -88.508252 0.000000 Minimization converged after 26 steps. Maximum force component: 7.302005392304297e-12 eV/Angstrom Maximum stress component: 5.5021464176602285e-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 1.76508804e-34 2.50000000e-01] [1.07149353e-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, 3.4555418118036345e-18, -6.408934827009911e-38], [-1.297303262731014, 2.2469951638749928, -5.653104284923044e-38], [-3.1749782217358046e-36, -5.567544719612049e-36, 34.42599967364456]]) forces = [[-1.87621835e-30 8.86283320e-31 -8.96167685e-48] [ 1.70565304e-30 -5.90855546e-31 -1.88400110e-68] [-2.51583824e-30 8.12426376e-31 8.96159806e-48] [ 2.38791426e-30 -1.77256664e-30 1.08900754e-68] [ 2.13206630e-32 9.23211791e-31 -7.30200539e-12] [ 3.41130609e-31 5.90855546e-31 -7.30200539e-12] [-2.13206630e-32 -9.23211791e-31 7.30200539e-12] [-3.41130609e-31 -5.90855546e-31 7.30200539e-12] [ 4.79714919e-31 2.03106594e-31 -7.30200539e-12] [-6.82261217e-31 1.18171109e-30 -7.30200539e-12] [-4.79714919e-31 -2.03106594e-31 7.30200539e-12] [ 1.02339183e-30 -1.77256664e-30 7.30200539e-12]] stress = [-5.50214642e-11 -5.50214642e-11 1.06172903e-22 1.45234095e-36 -1.79680593e-36 -1.81426836e-26] 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