element(s): ['Ge'] 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: ['3.3628'] model name: SNAP_ZuoChenLi_2019_Ge__MO_183216355174_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.3628, 0, 0], [0, 3.3628, 0], [0, 0, 3.3628]] ========================================= Step Time Energy fmax BFGS: 0 16:58:18 -7.804357 4.134485 BFGS: 1 16:58:18 -8.371959 3.328642 BFGS: 2 16:58:18 -8.785853 2.169968 BFGS: 3 16:58:18 -9.022330 0.987530 BFGS: 4 16:58:18 -9.084720 0.007050 BFGS: 5 16:58:18 -9.084723 0.000037 BFGS: 6 16:58:18 -9.084723 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.3806205512841345e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.685724589265368, -3.793090503818542e-33, -1.7991255830140306e-33], [-1.5765612518708177e-34, 3.685724589265368, -4.111146438921483e-17], [-2.4710560838049666e-34, -4.111146438921483e-17, 3.685724589265368]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.38062055e-11 -4.38062055e-11 -4.38062055e-11 -8.39153583e-27 7.56124749e-34 1.07964517e-49] energy per atom = 0.1501377301480984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0