[Pw_forum] Error in routine calbec

[Paolo Giannozzi]

On Tue, 2014-11-04 at 16:32 +0000, Carlo Motta wrote:

> How can I know if hybrid functionals are allowed with noncollinear magnetism?

if the documentation doesn't help, as in this case, the safest way is to
look into the code; the quickest way is to experiment a bit with simple
systems. Anyway: noncolinear magnetism + hybrid functionals should work,
but noncolinear magnetism + hybrid functionals + ultrasoft PP almost
certainly doesn't.

> Besides, one thing I noticed in the output file is the following:
>     BEWARE: nonlinear core correction is not consistent with hybrid XC
> However, I think nlcc shall be used with Pb.

if you have a PP with nlcc, it will; otherwise it will not. Anyway this
shouldn't be a major source of trouble

Paolo

> 
> Thank you,
> Carlo
> ________________________________________
> Da: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] per conto di Paolo Giannozzi [paolo.giannozzi at uniud.it]
> Inviato: martedì 4 novembre 2014 14.47
> A: PWSCF Forum
> Oggetto: Re: [Pw_forum] R: Re:  Error in routine calbec
> 
> On Tue, 2014-11-04 at 12:18 +0000, Carlo Motta wrote:
> 
> > However, it seems that if I want to do calculations with Pb,
> > I am forced to set
> >   lspinorb  = .true.,
> >   noncolin  = .true.,
> > otherwise I get errors.
> 
> ?
> 
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum