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_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== 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 -27.648852 1.587637 BFGS: 1 15:43:03 -27.754411 1.514942 BFGS: 2 15:43:03 -27.969371 1.350132 BFGS: 3 15:43:03 -28.159129 1.178894 BFGS: 4 15:43:03 -28.322707 1.001009 BFGS: 5 15:43:03 -28.459088 0.816240 BFGS: 6 15:43:03 -28.567222 0.624334 BFGS: 7 15:43:03 -28.646017 0.425015 BFGS: 8 15:43:03 -28.694341 0.217990 BFGS: 9 15:43:03 -28.711013 0.002943 BFGS: 10 15:43:03 -28.711016 0.000057 BFGS: 11 15:43:03 -28.711016 0.000000 BFGS: 12 15:43:03 -28.711016 0.000000 Minimization converged after 12 steps. Maximum force component: 3.2975466095148317e-31 eV/Angstrom Maximum stress component: 4.3282501768387725e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', '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 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.03136376e-33 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([[5.1779760790693645, 8.871554239828485e-34, 1.8622816090627517e-34], [4.083462292900107e-34, 5.1779760790693645, -7.894629606412872e-19], [6.6090103166908456e-34, -7.8946296064128695e-19, 5.1779760790693645]]) forces = [[ 7.97793535e-32 2.18063566e-31 1.06372471e-31] [-8.50979770e-32 1.06372471e-32 -9.57352241e-32] [ 1.06372471e-32 -3.29754661e-31 -3.19117414e-32] [-8.50979770e-32 -2.34019437e-31 -1.06372471e-32] [ 1.48921460e-31 2.12744943e-31 -3.98896767e-32] [ 2.65931178e-32 -6.38234828e-32 1.27646966e-31] [-1.75514578e-31 -1.46262148e-31 6.78124504e-32] [ 8.50979770e-32 -1.71525610e-31 8.50979770e-32]] stress = [ 4.32825018e-15 4.32825018e-15 4.32825018e-15 -6.89681553e-32 -2.09845948e-64 -4.43552976e-65] energy per atom = -3.5888770310093636 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0