element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6726', '0.64700595', '0.30516921'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.30516921 0.30516921 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.6726, 0, 0], [0, 4.6726, 0], [0, 0, 3.0232]] ========================================= Step Time Energy fmax BFGS: 0 17:30:31 -36.248440 2.745978 BFGS: 1 17:30:31 -36.430581 2.553571 BFGS: 2 17:30:31 -36.659642 2.293246 BFGS: 3 17:30:31 -36.849035 2.199862 BFGS: 4 17:30:31 -36.977025 1.984461 BFGS: 5 17:30:32 -37.082305 1.712987 BFGS: 6 17:30:32 -37.172846 1.344394 BFGS: 7 17:30:32 -37.255675 0.958233 BFGS: 8 17:30:32 -37.339349 0.785649 BFGS: 9 17:30:32 -37.427403 1.084357 BFGS: 10 17:30:32 -37.507935 1.270259 BFGS: 11 17:30:32 -37.561539 1.469280 BFGS: 12 17:30:32 -37.599900 1.978514 BFGS: 13 17:30:32 -37.625939 2.160667 BFGS: 14 17:30:32 -37.701884 2.256168 BFGS: 15 17:30:32 -37.816361 1.798590 BFGS: 16 17:30:32 -37.894819 1.163443 BFGS: 17 17:30:32 -37.931748 0.335631 BFGS: 18 17:30:32 -37.937551 0.269196 BFGS: 19 17:30:32 -37.940157 0.286274 BFGS: 20 17:30:32 -37.943114 0.237285 BFGS: 21 17:30:32 -37.945633 0.126643 BFGS: 22 17:30:32 -37.946423 0.039160 BFGS: 23 17:30:32 -37.946489 0.003903 BFGS: 24 17:30:32 -37.946492 0.000177 BFGS: 25 17:30:32 -37.946492 0.000045 BFGS: 26 17:30:32 -37.946492 0.000003 BFGS: 27 17:30:32 -37.946492 0.000000 BFGS: 28 17:30:32 -37.946492 0.000000 Minimization converged after 28 steps. Maximum force component: 1.2055391658896686e-09 eV/Angstrom Maximum stress component: 2.046437335126897e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] basis = [[0.34702916 0.34702916 0. ] [0.65297084 0.65297084 0. ] [0.15297084 0.84702916 0.5 ] [0.84702916 0.15297084 0.5 ] [0. 0. 0. ] [0.5 0.5 0.5 ]] cellpar = Cell([[4.74111915062758, 1.3432625469347375e-35, 3.983366004742861e-32], [9.172963063892458e-36, 4.74111915062758, 4.546003259698569e-17], [4.310340805643289e-32, 2.673590562706783e-17, 2.808541545490621]]) forces = [[-1.20553917e-09 -1.20553917e-09 -1.15592471e-26] [ 1.20553917e-09 1.20553917e-09 1.15592514e-26] [ 1.20553917e-09 -1.20553917e-09 -1.15592557e-26] [-1.20553917e-09 1.20553917e-09 1.15592406e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.04643734e-10 2.04643734e-10 1.46762204e-10 -5.90803012e-26 9.25675429e-34 -2.29036300e-50] energy per atom = -6.324415263685467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0