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
