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: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== 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 16:13:02 -9.595939 1.065702 BFGS: 1 16:13:02 -9.639490 0.837574 BFGS: 2 16:13:02 -9.700171 0.066994 BFGS: 3 16:13:02 -9.700499 0.007768 BFGS: 4 16:13:02 -9.700504 0.000055 BFGS: 5 16:13:02 -9.700504 0.000000 BFGS: 6 16:13:02 -9.700504 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5177201799150965e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.291848018482202, -3.4175726788875957e-34, -2.2041075114021524e-33], [4.2563865917314304e-33, 3.2918480184822028, 2.72115314932031e-19], [2.204988913085113e-33, 2.7211531493202877e-19, 3.291848018482202]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.51772018e-14 1.51772018e-14 1.51772018e-14 -1.17244065e-33 -3.79157502e-34 7.20521075e-54] energy per atom = -4.850251785200072 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0