element(s): ['Ge'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.96', '1.708277'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.96, 0, 0], [-1.48, 2.5634351952019, 0], [0, 0, 5.0565]] ========================================= Step Time Energy fmax BFGS: 0 13:58:11 nan nan