[Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.

[Gisela Bocan]

Thanks for your answer!
The code version is 5.1

Gisela.

On Wed, Nov 26, 2014 at 2:30 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> Code version?
>
> P.
>
> On Fri, 2014-11-21 at 11:02 -0300, Gisela Bocan wrote:
> > Help!
> >          I am trying to run a scf calculation for an H atom on a
> > LiF(001) surface. I am using PAW-BLYP pseudopots from the pslibrary.
> >
> >
> > F.blyp-n-kjpaw_psl.1.0.0.UPF
> > Li.blyp-s-kjpaw_psl.1.0.0.UPF
> > H.blyp-kjpaw_psl.1.0.0.UPF
> >
> >
> > Everything works if I set nspin=1 but, on setting
> >
> >
> > nspin=2
> > starting_magnetization(1)=0
> > starting_magnetization(2)=0
> > starting_magnetization(3)=1           <-- H species
> >
> >
> > I get the following error:
> >
> >
> > Error in routine lsda_functionals (gcc_spin) (3):
> >      not implemented
> >
> >
> > This error does not occur if I change the pseudopots to PAW-PBESOL.
> > I am running version 5.1
> >
> >
> > ????
> > Thanks!
> >
> >
> > Dr. G. A. Bocan
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
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