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Re: [abinit-forum] GTH pseudopotentials


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  • From: Damien Caliste <damien.caliste@cea.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] GTH pseudopotentials
  • Date: Thu, 14 May 2009 16:53:34 +0200
  • Organization: CEA - recherche fondamentale

Hello,

Le 14/05/2009, matthieu verstraete <matthieu.jean.verstraete@gmail.com>
a écrit :
> channels. This pseudo is used in particular by the bigDFT people, so
> we should hear from them whether it will be easy to generalize. I
> don't know gth too well - could you use hgh instead? That one is
> certainly general and goes up to f projectors.
The HGH pseudo-potentials go up to f projectors. I know that the
question was for GTH and not HGH, so the answer may not be usefull :|

The k coefficients in GTH are used only for spin-orbit coupling, so may
be not in your case, you can let zero for them.

By the way, in BigDFT GTH, we limit also to the s and p channels.

Damien.




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