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: SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001 ==== 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 15:09:39 -2.090281 0.399384 BFGS: 1 15:09:39 -2.095372 0.194586 BFGS: 2 15:09:39 -2.096922 0.004720 BFGS: 3 15:09:39 -2.096923 0.000053 BFGS: 4 15:09:39 -2.096923 0.000000 BFGS: 5 15:09:39 -2.096923 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1778041906733673e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te'] basis = [[0. 0. 0.]] cellpar = Cell([[3.1625269405261967, -1.2222864735697931e-33, 5.363956885050239e-34], [-2.583939405262658e-33, 3.1625269405261967, -5.120533266629534e-20], [-5.550728890379491e-34, -5.120533266629396e-20, 3.1625269405261967]]) forces = [[0. 0. 0.]] stress = [-1.17780419e-15 -1.17780419e-15 -1.17780419e-15 1.02336866e-33 -9.32595429e-40 -1.43188530e-58] energy per atom = -2.096922803091171 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0