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: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== 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 17:29:44 -43.399537 0.0185 BFGS: 1 17:29:44 -43.399552 0.0174 BFGS: 2 17:29:44 -43.399657 0.0001 BFGS: 3 17:29:44 -43.399657 0.0000 BFGS: 4 17:29:44 -43.399657 0.0000 Minimization converged after 4 steps. Maximum force component: 1.5715781174534504e-31 eV/Angstrom Maximum stress component: 1.9149479644181027e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75] [0.25 0.25 0.25] [0.25 0.75 0.75] [0.75 0.75 0.25]] cellpar = Cell([[5.464352760398858, -4.541222705725304e-38, -7.766135791502884e-35], [-2.9375361384744406e-35, 5.464352760398858, -2.4951523906223624e-23], [-4.65397260441015e-36, -2.4951523906223627e-23, 5.464352760398858]]) forces = [[ 3.36766739e-32 7.85789059e-32 5.61277899e-33] [-3.36766739e-32 5.61277899e-32 5.05150109e-32] [-6.73533479e-32 -8.98044639e-32 7.29661269e-32] [-4.49022319e-32 7.01597374e-32 7.29661269e-32] [-2.24511160e-32 2.24511160e-32 2.44243586e-32] [-8.66472757e-32 -6.73533479e-32 3.07551277e-55] [-4.06926477e-32 1.96447265e-32 6.73533479e-32] [ 4.49022319e-32 1.57157812e-31 2.24511160e-32]] stress = [ 1.91494796e-13 1.91494796e-13 1.91494796e-13 1.29107195e-29 -1.37601050e-34 -1.16921357e-51] energy per atom = -2.264000016254303 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0