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 01:29:49 -17.935055 0.528133 BFGS: 1 01:29:49 -17.945448 0.499321 BFGS: 2 01:29:49 -17.996792 0.319614 BFGS: 3 01:29:49 -18.021208 0.157483 BFGS: 4 01:29:49 -18.025269 0.142981 BFGS: 5 01:29:50 -18.026386 0.162155 BFGS: 6 01:29:50 -18.032631 0.231024 BFGS: 7 01:29:50 -18.042403 0.287383 BFGS: 8 01:29:50 -18.054128 0.310885 BFGS: 9 01:29:50 -18.067105 0.303120 BFGS: 10 01:29:50 -18.079827 0.264515 BFGS: 11 01:29:50 -18.089386 0.197809 BFGS: 12 01:29:50 -18.092939 0.111401 BFGS: 13 01:29:50 -18.093382 0.109568 BFGS: 14 01:29:50 -18.097814 0.066151 BFGS: 15 01:29:50 -18.100353 0.078995 BFGS: 16 01:29:51 -18.104955 0.100563 BFGS: 17 01:29:51 -18.109804 0.103232 BFGS: 18 01:29:51 -18.114882 0.093212 BFGS: 19 01:29:51 -18.119662 0.074773 BFGS: 20 01:29:51 -18.123512 0.052673 BFGS: 21 01:29:51 -18.126115 0.031237 BFGS: 22 01:29:51 -18.127545 0.013554 BFGS: 23 01:29:51 -18.128107 0.002071 BFGS: 24 01:29:51 -18.128171 0.001546 BFGS: 25 01:29:51 -18.128176 0.000409 BFGS: 26 01:29:52 -18.128176 0.000080 BFGS: 27 01:29:52 -18.128176 0.000016 BFGS: 28 01:29:52 -18.128176 0.000000 BFGS: 29 01:29:52 -18.128176 0.000000 BFGS: 30 01:29:52 -18.128176 0.000000 Minimization converged after 30 steps. Maximum force component: 4.98231082019508e-09 eV/Angstrom Maximum stress component: 2.358907277456979e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi'] basis = [[0.14322245 0.64322245 0. ] [0.85677755 0.35677755 0. ] [0.35677755 0.14322245 0. ] [0.64322245 0.85677755 0. ] [0.85677755 0.64322245 0.5 ] [0.14322245 0.35677755 0.5 ] [0.64322245 0.14322245 0.5 ] [0.35677755 0.85677755 0.5 ]] cellpar = Cell([[9.48521525885733, -1.7477638034834783e-36, -2.9383542684349376e-32], [1.867182903692055e-36, 9.48521525885733, 3.3629939230617004e-16], [1.7871525211562762e-32, -1.7667412121943923e-15, 3.8684482883981657]]) forces = [[ 4.98231082e-09 4.98231082e-09 1.76648399e-25] [-4.98231082e-09 -4.98231082e-09 -1.76648397e-25] [-4.98231082e-09 4.98231082e-09 1.76648403e-25] [ 4.98231082e-09 -4.98231082e-09 -1.76648400e-25] [-4.98231082e-09 4.98231082e-09 1.76648403e-25] [ 4.98231082e-09 -4.98231082e-09 -1.76648400e-25] [ 4.98231082e-09 4.98231082e-09 1.76648400e-25] [-4.98231082e-09 -4.98231082e-09 -1.76648397e-25]] stress = [-2.35890728e-10 -2.35890728e-10 -1.99636502e-10 4.01826427e-26 9.36365541e-43 -6.56574600e-59] energy per atom = -2.266022044674504 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0