element(s): ['Bi'] AFLOW prototype label: A_tI8_140_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7396', '0.47941553', '0.14686909'] model name: MEAM_LAMMPS_ZhouDickelBaskes_2021_Bi__MO_221877348962_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi'] representative atom coordinates = [[0.14686909 0.64686909 0. ]] spacegroup = 140 cell = [[8.7396, 0, 0], [0, 8.7396, 0], [0, 0, 4.1899]] ========================================= Step Time Energy fmax BFGS: 0 16:34:31 -17.935055 0.528133 BFGS: 1 16:34:31 -17.945448 0.499321 BFGS: 2 16:34:31 -17.996792 0.319614 BFGS: 3 16:34:31 -18.021208 0.157483 BFGS: 4 16:34:31 -18.025269 0.142981 BFGS: 5 16:34:31 -18.026386 0.162155 BFGS: 6 16:34:31 -18.032631 0.231024 BFGS: 7 16:34:31 -18.042403 0.287383 BFGS: 8 16:34:31 -18.054128 0.310885 BFGS: 9 16:34:31 -18.067105 0.303120 BFGS: 10 16:34:31 -18.079827 0.264515 BFGS: 11 16:34:31 -18.089386 0.197809 BFGS: 12 16:34:31 -18.092939 0.111401 BFGS: 13 16:34:31 -18.093382 0.109568 BFGS: 14 16:34:31 -18.097814 0.066151 BFGS: 15 16:34:31 -18.100353 0.078995 BFGS: 16 16:34:31 -18.104955 0.100563 BFGS: 17 16:34:31 -18.109804 0.103232 BFGS: 18 16:34:31 -18.114882 0.093212 BFGS: 19 16:34:31 -18.119662 0.074773 BFGS: 20 16:34:31 -18.123512 0.052673 BFGS: 21 16:34:31 -18.126115 0.031237 BFGS: 22 16:34:31 -18.127545 0.013554 BFGS: 23 16:34:31 -18.128107 0.002071 BFGS: 24 16:34:31 -18.128171 0.001546 BFGS: 25 16:34:31 -18.128176 0.000409 BFGS: 26 16:34:31 -18.128176 0.000080 BFGS: 27 16:34:31 -18.128176 0.000016 BFGS: 28 16:34:31 -18.128176 0.000000 BFGS: 29 16:34:31 -18.128176 0.000000 BFGS: 30 16:34:31 -18.128176 0.000000 Minimization converged after 30 steps. Maximum force component: 4.982310601081206e-09 eV/Angstrom Maximum stress component: 2.3589070485806034e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi'] basis = [[1.43222451e-01 6.43222451e-01 4.77941699e-33] [8.56777549e-01 3.56777549e-01 3.18627799e-33] [3.56777549e-01 1.43222451e-01 2.78799324e-33] [6.43222451e-01 8.56777549e-01 3.18627799e-33] [8.56777549e-01 6.43222451e-01 5.00000000e-01] [1.43222451e-01 3.56777549e-01 5.00000000e-01] [6.43222451e-01 1.43222451e-01 5.00000000e-01] [3.56777549e-01 8.56777549e-01 5.00000000e-01]] cellpar = Cell([[9.485215258857357, 2.811868215911474e-36, -4.0897787471396875e-33], [3.2488363454338734e-36, 9.485215258857357, 7.7968624116727e-17], [-1.208079790646048e-32, -1.8939511802594557e-15, 3.86844828839815]]) forces = [[ 4.98231060e-09 4.98231060e-09 4.09546558e-26] [-4.98231060e-09 -4.98231060e-09 -4.09546953e-26] [-4.98231060e-09 4.98231060e-09 4.09546774e-26] [ 4.98231060e-09 -4.98231060e-09 -4.09546625e-26] [-4.98231060e-09 4.98231060e-09 4.09546848e-26] [ 4.98231060e-09 -4.98231060e-09 -4.09546565e-26] [ 4.98231060e-09 4.98231060e-09 4.09546707e-26] [-4.98231060e-09 -4.98231060e-09 -4.09546804e-26]] stress = [-2.35890705e-10 -2.35890705e-10 -1.99636528e-10 -1.88917089e-25 -2.09950302e-35 1.90128111e-51] energy per atom = -2.2660220446745045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0