element(s): ['Si'] 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: ['5.4673'] model name: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 15:43:03 -37.018452 0.268338 BFGS: 1 15:43:03 -37.021428 0.249343 BFGS: 2 15:43:03 -37.039995 0.003314 BFGS: 3 15:43:03 -37.039998 0.000060 BFGS: 4 15:43:03 -37.039998 0.000000 BFGS: 5 15:43:03 -37.039998 0.000000 Minimization converged after 5 steps. Maximum force component: 8.925549913338717e-32 eV/Angstrom Maximum stress component: 2.7857963684343828e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.76814407e-44 0.00000000e+00 5.78224630e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.24560698e-33] [5.00000000e-01 3.21375465e-34 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([[5.430949778405206, -1.6546904855626273e-34, 4.5995467870212907e-35], [-1.891339001763337e-34, 5.430949778405206, -7.760025001339926e-20], [3.570604438561575e-34, -7.760025001339881e-20, 5.430949778405206]]) forces = [[ 8.92554991e-32 3.34708122e-32 -8.15851047e-32] [-1.28365701e-66 2.78978271e-52 -1.95246404e-32] [ 1.11569374e-32 2.85896521e-32 -2.30111834e-32] [ 1.11569374e-32 -4.46277496e-32 6.41523900e-32] [-1.67354061e-32 3.48654293e-33 3.48654293e-33] [ 5.57846870e-33 5.02062183e-32 2.78923435e-32] [-6.69416244e-32 -2.37084920e-32 4.49764039e-32] [ 2.78923435e-33 -3.90492809e-32 -3.90492809e-32]] stress = [-2.78579637e-15 -2.78579637e-15 -2.78579637e-15 5.61166678e-31 -3.48247205e-35 7.93221038e-51] energy per atom = -4.6299997999116735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0