element(s): ['Ag', 'O'] AFLOW prototype label: AB_cF8_216_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1277'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[5.1277, 0, 0], [0, 5.1277, 0], [0, 0, 5.1277]] ========================================= Step Time Energy fmax BFGS: 0 20:03:13 -23.963538 0.611847 BFGS: 1 20:03:13 -23.979184 0.581435 BFGS: 2 20:03:13 -24.052902 0.399058 BFGS: 3 20:03:13 -24.098155 0.201753 BFGS: 4 20:03:13 -24.112638 0.011359 BFGS: 5 20:03:13 -24.112682 0.000414 BFGS: 6 20:03:13 -24.112682 0.000001 BFGS: 7 20:03:13 -24.112682 0.000000 Minimization converged after 7 steps. Maximum force component: 2.9048423075014134e-31 eV/Angstrom Maximum stress component: 3.4709210000877297e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75]] cellpar = Cell([[5.027601195926216, -2.4521405754405163e-33, -7.224345249681592e-33], [4.479381594886366e-33, 5.027601195926216, 7.919624568585156e-18], [8.317294039873758e-33, 7.91962456858515e-18, 5.027601195926216]]) forces = [[ 1.03283282e-32 -5.16416410e-33 -8.13474246e-51] [ 1.70864274e-65 1.62694849e-50 1.03283282e-32] [ 1.70864274e-65 1.62694849e-50 1.03283282e-32] [-9.20210682e-66 -1.03283282e-32 -1.62694849e-50] [-3.35670667e-32 2.84029026e-32 -2.47879877e-31] [ 1.34268267e-31 -1.34268267e-31 1.34268267e-31] [ 6.77796538e-32 1.00701200e-31 -2.90484231e-31] [ 1.13611610e-31 -2.06566564e-32 -2.14312810e-31]] stress = [-3.47092100e-12 -3.47092100e-12 -3.47092100e-12 -7.89805802e-28 1.62546478e-34 -3.93460995e-51] energy per atom = -3.014085254780919 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0