[gpaw-users] H basis with p valence

[Georg Madsen]

Dear all

I would like to add a valence like p-state, instead of the normal 
Gaussian p-polarization, to a H-basis. This has previously worked very 
well for Mg.

I tried the script below to generate it. It crashed because there are no 
"normal" p-states in the setup. A similar script worked well for Mg 
(probably because of the semicore p-state).

Does anyone have a good idea ?

  Best wishes
     Georg


from gpaw.atom.generator import Generator
from gpaw.atom.basis import BasisMaker

symbol = 'H'
args= {'rcut': [0.9]}

generator = Generator(symbol, 'LDA')
generator.run(write_xml=False, **args)

bm = BasisMaker(generator, name='dz', run=False)

basis = bm.generate(zetacount=2, polarizationcount=0,
                     energysplit=0.1, jvalues=[0,1], rcutmax=12.0)
basis.write_xml()