element(s): ['Te'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1977'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[3.1977, 0, 0], [0, 3.1977, 0], [0, 0, 3.1977]] ========================================= Step Time Energy fmax BFGS: 0 16:37:46 -7.432014 12.387770 BFGS: 1 16:37:46 -9.487665 14.934491 BFGS: 2 16:37:46 -11.833095 15.806063 BFGS: 3 16:37:46 -13.920099 10.290385 BFGS: 4 16:37:46 -13.962319 15.035581 BFGS: 5 16:37:46 -14.363986 3.650469 BFGS: 6 16:37:46 -14.404858 0.980994 BFGS: 7 16:37:46 -14.407820 0.045164 BFGS: 8 16:37:46 -14.407826 0.008637 BFGS: 9 16:37:46 -14.407826 0.000010 BFGS: 10 16:37:46 -14.407826 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.10073300397423e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te'] basis = [[0. 0. 0.]] cellpar = Cell([[2.6274467246440585, 2.088204583107354e-32, -1.3508624807930948e-33], [7.296559061033214e-33, 2.6274467246440585, -1.8863309966416883e-17], [3.945368599398143e-33, -1.8863309966416893e-17, 2.6274467246440585]]) forces = [[0. 0. 0.]] stress = [ 9.10073300e-11 9.10073300e-11 9.10073300e-11 -3.98446509e-27 3.71972972e-35 -3.03246233e-52] energy per atom = -14.407825966502562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0