element(s): ['O', 'Ta'] 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: ['5.0247', '0.57710908', '0.28581305'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ta'] representative atom coordinates = [[0.28581305 0.28581305 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[5.0247, 0, 0], [0, 5.0247, 0], [0, 0, 2.8998]] ========================================= Step Time Energy fmax BFGS: 0 16:20:22 -45.755144 2.834429 BFGS: 1 16:20:22 -46.247580 1.976229 BFGS: 2 16:20:23 -46.745900 2.421416 BFGS: 3 16:20:23 -47.057739 2.801898 BFGS: 4 16:20:23 -47.285670 3.020659 BFGS: 5 16:20:23 -47.482778 3.137933 BFGS: 6 16:20:23 -47.666053 3.188008 BFGS: 7 16:20:23 -47.841609 3.190214 BFGS: 8 16:20:23 -48.011814 3.156287 BFGS: 9 16:20:23 -48.177552 3.093962 BFGS: 10 16:20:23 -48.339048 3.008722 BFGS: 11 16:20:23 -48.496207 2.904664 BFGS: 12 16:20:23 -48.648770 2.784965 BFGS: 13 16:20:23 -48.796394 2.652155 BFGS: 14 16:20:23 -48.938690 2.508295 BFGS: 15 16:20:24 -49.075240 2.355093 BFGS: 16 16:20:24 -49.205408 2.177638 BFGS: 17 16:20:24 -49.308541 1.583784 BFGS: 18 16:20:24 -49.419541 1.890244 BFGS: 19 16:20:24 -49.558265 1.486382 BFGS: 20 16:20:24 -49.662866 0.841659 BFGS: 21 16:20:24 -49.705365 0.103439 BFGS: 22 16:20:24 -49.705692 0.016075 BFGS: 23 16:20:24 -49.705703 0.006260 BFGS: 24 16:20:24 -49.705704 0.003491 BFGS: 25 16:20:24 -49.705704 0.003178 BFGS: 26 16:20:24 -49.705705 0.001656 BFGS: 27 16:20:24 -49.705705 0.000558 BFGS: 28 16:20:25 -49.705705 0.000110 BFGS: 29 16:20:25 -49.705705 0.000007 BFGS: 30 16:20:25 -49.705705 0.000000 BFGS: 31 16:20:25 -49.705705 0.000000 Minimization converged after 31 steps. Maximum force component: 3.9489999756005066e-09 eV/Angstrom Maximum stress component: 6.547488020861632e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Ta', 'Ta'] basis = [[3.18987214e-01 3.18987214e-01 0.00000000e+00] [6.81012786e-01 6.81012786e-01 2.49921597e-33] [1.81012786e-01 8.18987214e-01 5.00000000e-01] [8.18987214e-01 1.81012786e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.541914255361501, 7.287420582355092e-36, 3.189558260710773e-32], [1.736948394414633e-35, 4.5419142553615, -9.258501321940134e-18], [-7.457173924751286e-33, -6.357331616841846e-18, 3.390700063513976]]) forces = [[-3.94899998e-09 -3.94899998e-09 8.04987048e-27] [ 3.94899998e-09 3.94899998e-09 -8.04991228e-27] [ 3.94899998e-09 -3.94899998e-09 8.04982869e-27] [-3.94899998e-09 3.94899998e-09 -8.04987048e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.41178715e-10 -4.41178715e-10 6.54748802e-10 -2.69736197e-25 8.00372490e-34 -3.11622900e-49] energy per atom = -8.284284233459308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0