def get_input(structure): pseudos = get_psp(structure) inp = AbiInput(pseudos) inp.set_variables(**structure.to_abivars()) inp.set_variables(**ksampling) inp.set_variables(**electrons) inp.set_variables(**spin(structure)) return inp
def get_input(structure): pseudos = list(set([get_psp(atom.specie.symbol) for atom in structure])) inp = AbiInput(pseudos) inp.set_variables(**structure.to_abivars()) inp.set_variables(**ksampling) inp.set_variables(**electrons) inp.set_variables( spinat = [[0., 0., 0.,], [0., 0., +5.], [0., 0., -3.]], istwfk = '*1', # do not use time reversal symmetry nstep = 2000, tolvrs = 1.e-2, ) return inp