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: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_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 17:30:58 -42.139076 0.2054 BFGS: 1 17:30:58 -42.140836 0.1945 BFGS: 2 17:30:58 -42.155954 0.0063 BFGS: 3 17:30:58 -42.155970 0.0001 BFGS: 4 17:30:58 -42.155970 0.0000 BFGS: 5 17:30:58 -42.155970 0.0000 Minimization converged after 5 steps. Maximum force component: 2.7887487886503416e-32 eV/Angstrom Maximum stress component: 1.1873370487591932e-14 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] [3.20987865e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[5.43000434045699, 2.317075392346564e-33, -5.744056933996239e-34], [-3.5997638810466178e-34, 5.43000434045699, 7.464558027241934e-21], [-1.4228239135029145e-33, 7.464558027241722e-21, 5.43000434045699]]) forces = [[-1.01092144e-32 8.36624637e-33 1.15009727e-53] [ 5.57749758e-33 2.23099903e-32 1.53381183e-32] [-5.57749758e-33 1.67324927e-32 -5.57749758e-33] [-5.57749758e-33 1.46409311e-32 -8.01765277e-33] [ 2.78874879e-32 -5.57749758e-33 2.44015519e-32] [ 2.02184287e-32 7.66731511e-54 5.57749758e-33] [ 9.58632396e-33 1.74296799e-33 9.32487876e-33] [ 1.67324927e-32 -6.97187197e-34 1.67324927e-32]] stress = [ 1.18733705e-14 1.18733705e-14 1.18733705e-14 -6.22461720e-32 6.96736970e-35 -3.13913624e-51] energy per atom = -5.269496210193675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0