element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] model name: SW_StillingerWeber_1985_Si__MO_405512056662_006 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 15:30:06 -8.168487 18.606631 BFGS: 1 15:30:06 -10.685446 14.973301 BFGS: 2 15:30:06 -12.667227 11.475060 BFGS: 3 15:30:06 -14.136015 8.137929 BFGS: 4 15:30:06 -15.118082 4.990387 BFGS: 5 15:30:06 -15.644131 2.062881 BFGS: 6 15:30:06 -15.759892 0.149304 BFGS: 7 15:30:07 -15.760530 0.005585 BFGS: 8 15:30:07 -15.760531 0.000017 BFGS: 9 15:30:07 -15.760531 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1486714823056984e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.57354461e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.50246871e-34]] cellpar = Cell([[4.146581927663247, 3.2086214888907886e-33, -1.598973499656113e-32], [-2.7538517542883176e-35, 4.146581927663247, 3.7642908862459985e-18], [-3.842928233328335e-32, 3.764290886245963e-18, 4.146581927663247]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.14867148e-10 -1.14867148e-10 -1.14867148e-10 3.25007978e-27 -1.79217315e-34 3.48743644e-51] energy per atom = -3.940132736214533 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0