element(s): ['Ti'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.397'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.397, 0, 0], [0, 3.397, 0], [0, 0, 3.397]] ========================================= Step Time Energy fmax BFGS: 0 09:35:26 -17.671545 11.4597 BFGS: 1 09:35:26 -18.692182 2.8550 BFGS: 2 09:35:26 -18.781425 0.7879 BFGS: 3 09:35:26 -18.789641 0.0857 BFGS: 4 09:35:26 -18.789744 0.0030 BFGS: 5 09:35:26 -18.789744 0.0000 BFGS: 6 09:35:27 -18.789744 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.332410416998854e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.5222016592571115, 1.1833356318227329e-32, -3.102568417266884e-33], [7.038589186495064e-33, 3.5222016592571124, -3.6058329659011166e-18], [-1.0148549581763967e-32, -3.605832965901114e-18, 3.5222016592571115]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-8.33241042e-11 -8.33241042e-11 -8.33241042e-11 -2.90709466e-26 -3.31185085e-34 -9.81881217e-50] energy per atom = -9.394872071508633 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0