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 17:56:07 -7.804357 4.1345 BFGS: 1 17:56:07 -8.371959 3.3286 BFGS: 2 17:56:07 -8.785853 2.1700 BFGS: 3 17:56:07 -9.022330 0.9875 BFGS: 4 17:56:07 -9.084720 0.0071 BFGS: 5 17:56:07 -9.084723 0.0000 BFGS: 6 17:56:07 -9.084723 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.380620625197048e-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, 1.168909638824176e-33, 5.21237713059168e-35], [-5.346848522479888e-34, 3.685724589265368, -4.46124658173465e-17], [5.237906262081734e-33, -4.461246581734649e-17, 3.685724589265368]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.38062063e-11 -4.38062063e-11 -4.38062063e-11 -6.17458351e-28 1.36102455e-33 -1.42327939e-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