element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 11:36:28 -75.933992 0.275735 BFGS: 1 11:36:28 -75.939214 0.251459 BFGS: 2 11:36:28 -75.950095 0.197490 BFGS: 3 11:36:28 -75.954447 0.172482 BFGS: 4 11:36:28 -75.960112 0.120537 BFGS: 5 11:36:28 -75.963068 0.177780 BFGS: 6 11:36:28 -75.965350 0.139329 BFGS: 7 11:36:28 -75.966137 0.050144 BFGS: 8 11:36:28 -75.966246 0.008997 BFGS: 9 11:36:28 -75.966250 0.000896 BFGS: 10 11:36:28 -75.966250 0.000893 BFGS: 11 11:36:28 -75.966250 0.000887 BFGS: 12 11:36:28 -75.966250 0.000800 BFGS: 13 11:36:28 -75.966251 0.000777 BFGS: 14 11:36:28 -75.966251 0.000835 BFGS: 15 11:36:28 -75.966251 0.000569 BFGS: 16 11:36:28 -75.966251 0.000463 BFGS: 17 11:36:28 -75.966251 0.000202 BFGS: 18 11:36:28 -75.966251 0.000037 BFGS: 19 11:36:28 -75.966251 0.000008 BFGS: 20 11:36:28 -75.966251 0.000001 BFGS: 21 11:36:28 -75.966251 0.000000 BFGS: 22 11:36:28 -75.966251 0.000000 Minimization converged after 22 steps. Maximum force component: 6.355920290079807e-09 eV/Angstrom Maximum stress component: 3.522131226987701e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.96464825e-36 0.00000000e+00 1.24924448e-01] [7.90174037e-36 0.00000000e+00 6.24924448e-01] [3.33333333e-01 6.66666667e-01 7.91532366e-01] [6.66666667e-01 3.33333333e-01 2.91532366e-01] [3.33333333e-01 6.66666667e-01 4.58790861e-01] [6.66666667e-01 3.33333333e-01 9.58790861e-01] [5.28470233e-36 0.00000000e+00 2.97432765e-04] [0.00000000e+00 2.38055970e-36 5.00297433e-01] [3.33333333e-01 6.66666667e-01 6.66378153e-01] [6.66666667e-01 3.33333333e-01 1.66378153e-01] [3.33333333e-01 6.66666667e-01 3.33736740e-01] [6.66666667e-01 3.33333333e-01 8.33736740e-01]] cellpar = Cell([[3.0766832234224473, 4.590863270434029e-19, -5.347702058306988e-37], [-1.5383416117112236, 2.6644858308812336, -6.420252604425879e-37], [-3.2486155284528125e-36, -6.444600119278755e-36, 15.095618368371953]]) forces = [[-3.03384389e-31 1.75159059e-31 -1.66631409e-09] [ 8.84871135e-31 -1.31369294e-31 -1.66631409e-09] [-2.02256259e-31 -2.71349071e-45 6.35592029e-09] [ 1.01128130e-31 -1.75159059e-31 6.35592029e-09] [ 8.24305733e-46 1.63525686e-45 -3.83037163e-09] [-7.58460973e-32 -4.37897647e-32 -3.83037163e-09] [-8.84871135e-32 -2.18948823e-32 -5.78271719e-09] [ 1.24445547e-45 2.46874947e-45 -5.78271719e-09] [-5.68845730e-31 2.84633470e-31 2.29253030e-09] [-1.01128130e-31 5.25477176e-31 2.29253030e-09] [-3.03384389e-31 1.75159059e-31 2.63095495e-09] [ 3.53948454e-31 -8.75795294e-32 2.63095495e-09]] stress = [ 1.70115659e-10 1.70115659e-10 -3.52213123e-10 8.17193435e-34 -5.54028630e-44 -3.72186965e-26] energy per atom = -6.3305209003154355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0