[Pw_forum] R: R: Re: Error in routine calbec

[Carlo Motta]

Sorry, I messed up!

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

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

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