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 15:08:09 -3.759293 19.3986 BFGS: 1 15:08:09 -6.100311 12.3301 BFGS: 2 15:08:09 -7.374763 6.3570 BFGS: 3 15:08:09 -7.846990 1.3934 BFGS: 4 15:08:09 -7.872231 0.2762 BFGS: 5 15:08:09 -7.874895 0.3729 BFGS: 6 15:08:09 -7.878636 0.3221 BFGS: 7 15:08:09 -7.880043 0.1375 BFGS: 8 15:08:09 -7.880258 0.0233 BFGS: 9 15:08:09 -7.880265 0.0031 BFGS: 10 15:08:09 -7.880265 0.0002 BFGS: 11 15:08:09 -7.880265 0.0000 BFGS: 12 15:08:09 -7.880265 0.0000 BFGS: 13 15:08:09 -7.880265 0.0000 Minimization converged after 13 steps. Maximum force component: 3.9344933847398806e-32 eV/Angstrom Maximum stress component: 2.417625271147502e-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, -2.0481407186322947e-17, 1.7972025237769198e-36], [-1.4660380998210452, 2.5392524747217844, 9.72325455601071e-36], [-4.073452961981626e-35, -8.386026667944776e-35, 4.788060384729127]]) forces = [[ 9.03515736e-33 -1.56493516e-32 -3.93449338e-32] [-1.50585956e-32 1.56493516e-32 5.62321442e-68]] stress = [-2.41762527e-10 -2.41762527e-10 -8.80094565e-11 -8.11044985e-33 -4.68257041e-33 -8.89178858e-26] energy per atom = -3.9401327362145353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0