[Pw_forum] fhi2upf.f90 and 'reasonable assumption' of nwfs=lmax_+1

Paolo Giannozzi giannozz at democritos.it
Fri Nov 6 21:45:14 CET 2009

On Nov 3, 2009, at 2:20 , Brad Malone wrote:

> However, the code asks for one more wavefunction, under the
> 'reasonable assumption' that nwfs = lmax_+1 (see below from  
> fhi2upf.f90) [...]
> I imagine I'm missing something here, but why is this a reasonable  
> assumption?
> Is not reasonable for me to pseudize only the valence 4s and 4p  
> states in Gallium?

typically for an atom like Ga you need s, p, d pseudopotentials, and  
it is
convenient to use the d potential as local reference term; so lmax=1,
nwfs=2. If you use p or s or something else as local reference, the  
does not hold.

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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