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_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 10:45:56 -86.861263 2.716955 BFGS: 1 10:45:56 -87.065183 2.537105 BFGS: 2 10:45:56 -87.307392 2.307448 BFGS: 3 10:45:56 -87.526747 2.079988 BFGS: 4 10:45:56 -87.723461 1.854631 BFGS: 5 10:45:56 -87.897740 1.631288 BFGS: 6 10:45:56 -88.049783 1.409869 BFGS: 7 10:45:56 -88.179776 1.190289 BFGS: 8 10:45:56 -88.287900 0.972463 BFGS: 9 10:45:56 -88.374325 0.756307 BFGS: 10 10:45:56 -88.439215 0.541741 BFGS: 11 10:45:56 -88.482724 0.328685 BFGS: 12 10:45:56 -88.505000 0.117062 BFGS: 13 10:45:56 -88.508252 0.000587 BFGS: 14 10:45:56 -88.508252 0.000010 BFGS: 15 10:45:57 -88.508252 0.000010 BFGS: 16 10:45:57 -88.508252 0.000024 BFGS: 17 10:45:57 -88.508252 0.000048 BFGS: 18 10:45:57 -88.508252 0.000088 BFGS: 19 10:45:57 -88.508252 0.000130 BFGS: 20 10:45:57 -88.508252 0.000144 BFGS: 21 10:45:57 -88.508252 0.000096 BFGS: 22 10:45:57 -88.508252 0.000027 BFGS: 23 10:45:57 -88.508252 0.000002 BFGS: 24 10:45:57 -88.508252 0.000000 BFGS: 25 10:45:57 -88.508252 0.000000 BFGS: 26 10:45:57 -88.508252 0.000000 Minimization converged after 26 steps. Maximum force component: 7.302025393348866e-12 eV/Angstrom Maximum stress component: 5.5023235790456935e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.46672513e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.11838147e-34 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([[2.594606525462027, 2.5483934310645054e-18, -3.539401732953918e-38], [-1.2973032627310135, 2.246995163874991, -6.769069274083493e-39], [-7.009066845950415e-37, -1.4643311707447163e-35, 34.42599967364456]]) forces = [[ 2.17470763e-30 -8.12426376e-31 -2.08200307e-68] [-1.66301172e-30 5.16998603e-31 1.70565136e-68] [-1.27923978e-31 2.21570830e-31 -6.67481764e-70] [ 4.69054587e-31 -2.21570830e-31 -3.98601099e-69] [-5.11695913e-31 2.06799441e-30 -7.30202539e-12] [ 2.55847957e-30 2.95427773e-31 -7.30202539e-12] [ 1.19395713e-30 -2.06799441e-30 7.30202539e-12] [-1.87621835e-30 -1.47713887e-30 7.30202539e-12] [ 1.02339183e-30 -2.95427773e-31 -7.30202539e-12] [-1.70565304e-31 2.95427773e-31 -7.30202539e-12] [-3.41130609e-31 2.95427773e-31 7.30202539e-12] [ 8.52826522e-31 -1.47713887e-30 7.30202539e-12]] stress = [-5.50232358e-11 -5.50232358e-11 1.06173668e-22 2.07477278e-37 -7.18722374e-37 -1.83744196e-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