element(s): ['Ge'] 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: ['5.7441'] model name: MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.7441, 0, 0], [0, 5.7441, 0], [0, 0, 5.7441]] ========================================= Step Time Energy fmax BFGS: 0 15:41:23 -30.714089 0.465683 BFGS: 1 15:41:23 -30.723144 0.441712 BFGS: 2 15:41:23 -30.775525 0.254647 BFGS: 3 15:41:23 -30.798907 0.054967 BFGS: 4 15:41:23 -30.799998 0.002297 BFGS: 5 15:41:23 -30.800000 0.000019 BFGS: 6 15:41:23 -30.800000 0.000000 Minimization converged after 6 steps. Maximum force component: 1.6735936570715852e-31 eV/Angstrom Maximum stress component: 2.9918381946040615e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 1.41234863e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.17848720e-33] [5.00000000e-01 6.80777251e-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([[5.658032612963606, -1.0637386650043292e-34, 1.1631297834732588e-34], [7.190900338873812e-34, 5.658032612963606, -1.2211671157810397e-17], [1.235159877288646e-34, -1.2211671157810399e-17, 5.658032612963606]]) forces = [[ 9.87992349e-32 1.74351591e-32 3.48703182e-32] [-2.90585985e-32 -4.06820379e-32 1.16234394e-32] [ 1.22046114e-31 4.06820379e-32 -5.81171970e-33] [-5.23054773e-32 -1.16234394e-32 -7.55523561e-32] [-1.16234394e-32 -3.48703182e-32 4.72202226e-32] [-1.16234394e-32 2.32468788e-32 1.16234394e-32] [-2.68792036e-32 -1.67359366e-31 1.74351591e-32] [ 3.48703182e-32 4.96720418e-32 -8.13640758e-32]] stress = [2.99183819e-10 2.99183819e-10 2.99183819e-10 2.63222633e-26 2.56683710e-34 5.41822942e-51] energy per atom = -3.850000000024419 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0