[Pw_forum] LDA+U+spin-orbit coupling?

Paolo Giannozzi p.giannozzi at gmail.com
Tue Sep 1 08:08:41 CEST 2015


I think you have to specify "lda_plus_u_kind=1"

Paolo

On Tue, Sep 1, 2015 at 12:33 AM, E. H. Smith <ehs73 at cornell.edu> wrote:

> Dear all,
>
> I have been trying to do computations on a system with both a Hubbard U
> and spin-orbit coupling. However, when I set
>
> lda_plus_u=.TRUE.
>
> Hubbard_U(2)=4.5,
>
> lspinorb=.true.,
>
> noncolin=.true.,
>
>
> I get the following error:
>
>      from vhpsi : error #         1
>
>      nstart<>counter
>
> I found an old thread on the forum from 2010 describing the same problem.
>
> http://qe-forge.org/pipermail/pw_forum/2010-May/091318.html
>
> At the time, LDA+U+spin orbit coupling was not supported. Is this still
> the case?
>
> Thanks in advance,
> Eva Smith
>
> _______________________________________________
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150901/bc3f028e/attachment.html>


More information about the users mailing list