element(s): ['Si'] AFLOW prototype label: A_hP2_194_c 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: ['2.6864', '1.708383'] model name: SW_StillingerWeber_1985_Si__MO_405512056662_006 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 15:10:50 -3.759293 19.398564 BFGS: 1 15:10:50 -6.100311 12.330140 BFGS: 2 15:10:50 -7.374763 6.356987 BFGS: 3 15:10:50 -7.846990 1.393398 BFGS: 4 15:10:50 -7.872231 0.276207 BFGS: 5 15:10:50 -7.874895 0.372912 BFGS: 6 15:10:50 -7.878636 0.322097 BFGS: 7 15:10:50 -7.880043 0.137519 BFGS: 8 15:10:50 -7.880258 0.023270 BFGS: 9 15:10:50 -7.880265 0.003085 BFGS: 10 15:10:50 -7.880265 0.000237 BFGS: 11 15:10:50 -7.880265 0.000021 BFGS: 12 15:10:50 -7.880265 0.000000 BFGS: 13 15:10:50 -7.880265 0.000000 Minimization converged after 13 steps. Maximum force component: 4.216406769579819e-32 eV/Angstrom Maximum stress component: 2.4176223322769624e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.9320761996420903, -1.3926201466722298e-17, -2.73195430427231e-35], [-1.4660380998210452, 2.539252474721785, -3.5997496350400344e-35], [-1.7038431190660128e-36, 4.196281251017083e-34, 4.788060384729128]]) forces = [[ 4.21640677e-32 1.04329011e-32 -5.96886955e-67] [ 3.61406295e-32 2.08658021e-32 -7.44788088e-67]] stress = [-2.41762233e-10 -2.41762233e-10 -8.80094584e-11 -5.06903116e-33 -1.75596390e-33 -8.13858633e-26] energy per atom = -3.940132736214534 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0