from gpaw.atom.generator import Generator
from gpaw.atom.basis import BasisMaker
Ti = {'core': '[Ar]', 'rcut': [2.54, 2.72, 2.65],
      'vbar': ('f', 2.52), 'rcutcomp': 2.46,
      'filter': (0.61, 1.65),
      'empty_states': '4p'}

#Ti = {'core': '[Ar]',
#      'rcut': [2.48, 2.56, 2.60],
#      'vbar': ('poly', 2.57),
#      'rcutcomp': 2.48,
#      'filter': (0.59, 1.71),
#      'extra': {0: [0.85], 1: [], 2: [0.85]},
#      'empty_states': '4p'}

name = 'marcin-new'

g = Generator('Ti', xcname='RPBE', scalarrel=True)
g.run(name='%s.dzp' % name, use_restart_file=False, write_xml=True, **Ti)

bm = BasisMaker(g, name=name, run=False)

basis = bm.generate()
basis.write_xml()