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

[Paolo Giannozzi]

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