element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 16:15:22 -19.384494 5.764117 BFGS: 1 16:15:22 -19.908296 4.727474 BFGS: 2 16:15:22 -20.332984 3.780707 BFGS: 3 16:15:22 -20.667216 2.917317 BFGS: 4 16:15:22 -20.919024 2.131238 BFGS: 5 16:15:22 -21.095852 1.416813 BFGS: 6 16:15:22 -21.204599 0.768762 BFGS: 7 16:15:22 -21.251652 0.182163 BFGS: 8 16:15:22 -21.254650 0.011777 BFGS: 9 16:15:22 -21.254662 0.000199 BFGS: 10 16:15:22 -21.254662 0.000000 BFGS: 11 16:15:22 -21.254662 0.000000 Minimization converged after 11 steps. Maximum force component: 4.42727842883569e-31 eV/Angstrom Maximum stress component: 3.5608848846753604e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.38021863e-36 2.50000000e-01] [3.29775294e-35 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.6938762356917065, 2.0974429882744626e-17, 6.151752158634515e-38], [-1.3469381178458533, 2.332965254760214, 5.655583864508004e-39], [-3.214702154433996e-36, -2.329221716393847e-36, 8.333199999999998]]) forces = [[ 3.54182274e-31 -3.06730847e-31 3.30048581e-69] [-4.42727843e-31 3.06730847e-31 -5.32251780e-69] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.85455686e-32 -7.66827118e-32 8.25121453e-70]] stress = [-3.56088488e-13 -3.56088488e-13 5.09875622e-53 -2.36699397e-32 -1.37368410e-49 5.99858223e-30] energy per atom = -5.313665613007519 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0