element(s): ['C'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5727'] model name: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]] ========================================= Step Time Energy fmax BFGS: 0 16:25:32 -58.988793 0.149146 BFGS: 1 16:25:32 -58.989707 0.136731 BFGS: 2 16:25:32 -58.994512 0.000304 BFGS: 3 16:25:32 -58.994512 0.000001 BFGS: 4 16:25:32 -58.994512 0.000000 Minimization converged after 4 steps. Maximum force component: 8.779262645948695e-31 eV/Angstrom Maximum stress component: 5.179411261216285e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 1.57182885e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.5612920200634037, 1.117887870631588e-36, 1.0031441434944035e-35], [-2.545125731672785e-37, 3.5612920200634037, 1.8872709028132958e-23], [5.3028243406868135e-34, 1.8872709027554993e-23, 3.5612920200634037]]) forces = [[-1.46321044e-31 5.26755759e-31 2.04849462e-31] [-5.56019968e-31 8.77926265e-31 -2.92642088e-31] [ 1.46321044e-31 -2.92642088e-31 -2.92642088e-32] [-1.46321044e-31 -4.09698923e-31 -4.38963132e-31] [ 1.75585253e-31 3.51170506e-31 -7.31605220e-33] [ 1.46321044e-32 -1.17056835e-31 -2.34113671e-31] [ 1.60152955e-31 -1.53637096e-31 -2.56061827e-32] [-4.68227341e-31 1.17056835e-31 -1.17056835e-31]] stress = [5.17941126e-13 5.17941126e-13 5.17941126e-13 1.15377178e-28 1.29581804e-33 4.32421199e-49] energy per atom = -7.374314033582735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0