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 15:25:38 -75.933992 0.2757 BFGS: 1 15:25:38 -75.939214 0.2515 BFGS: 2 15:25:38 -75.950095 0.1975 BFGS: 3 15:25:38 -75.954447 0.1725 BFGS: 4 15:25:38 -75.960112 0.1205 BFGS: 5 15:25:38 -75.963068 0.1778 BFGS: 6 15:25:38 -75.965350 0.1393 BFGS: 7 15:25:38 -75.966137 0.0501 BFGS: 8 15:25:38 -75.966246 0.0090 BFGS: 9 15:25:38 -75.966250 0.0009 BFGS: 10 15:25:38 -75.966250 0.0009 BFGS: 11 15:25:38 -75.966250 0.0009 BFGS: 12 15:25:38 -75.966250 0.0008 BFGS: 13 15:25:38 -75.966251 0.0008 BFGS: 14 15:25:38 -75.966251 0.0008 BFGS: 15 15:25:38 -75.966251 0.0006 BFGS: 16 15:25:38 -75.966251 0.0005 BFGS: 17 15:25:38 -75.966251 0.0002 BFGS: 18 15:25:38 -75.966251 0.0000 BFGS: 19 15:25:38 -75.966251 0.0000 BFGS: 20 15:25:38 -75.966251 0.0000 BFGS: 21 15:25:38 -75.966251 0.0000 BFGS: 22 15:25:38 -75.966251 0.0000 Minimization converged after 22 steps. Maximum force component: 6.355913878541841e-09 eV/Angstrom Maximum stress component: 3.5221259101014156e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.31222593e-35 4.12439336e-36 1.24924448e-01] [3.35949006e-35 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] [0.00000000e+00 2.75145293e-36 2.97432765e-04] [4.24200425e-36 0.00000000e+00 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([[3.076683223422448, 8.089991746561009e-19, 3.268860639965768e-37], [-1.538341611711224, 2.6644858308812345, 6.4995489346206355e-37], [2.901165520091464e-36, 2.3505536014227712e-36, 15.095618368371952]]) forces = [[ 2.02256259e-31 -1.75159059e-31 -1.66635200e-09] [-6.06768778e-31 1.75159059e-31 -1.66635200e-09] [ 1.22151725e-45 9.89685609e-46 6.35591388e-09] [ 1.22151725e-45 9.89685609e-46 6.35591388e-09] [-2.02256259e-31 -5.96473338e-46 -3.83030238e-09] [ 2.02256259e-31 -5.96366973e-46 -3.83030238e-09] [-2.02256259e-31 -9.00482262e-46 -5.78269466e-09] [-2.02256259e-31 5.25477176e-31 -5.78269466e-09] [ 1.01128130e-31 1.75159059e-31 2.29256969e-09] [ 1.01128130e-31 1.75159059e-31 2.29256969e-09] [-2.02256259e-31 4.09600961e-46 2.63086219e-09] [ 1.01128130e-31 -1.75159059e-31 2.63086219e-09]] stress = [ 1.70116681e-10 1.70116681e-10 -3.52212591e-10 4.90316061e-33 -2.83084110e-33 6.36567502e-26] energy per atom = -6.330520900315425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0