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

[Paolo Giannozzi]

Please provide a simple input test

P.

On Wed, 2014-11-26 at 14:49 -0300, Gisela Bocan wrote:
> 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
>         
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>         --
>          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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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222