[Q-e-developers] [Fwd: [Pw_forum] LDA+U and spin orbit couple]

[Gabriele Sclauzero]

On 05/03/2010 01:06 PM, Paolo Giannozzi wrote:
> Is that true? P.
>
> -------- Original Message --------
> Subject: [Pw_forum] LDA+U and spin orbit couple
> Date: Sat, 1 May 2010 12:06:42 +0800 (CST)
> From: ads5ads5 <ads5ads5 at 163.com>
> Reply-To: PWSCF Forum <pw_forum at pwscf.org>
> To: pw_forum at pwscf.org
>
>
> Dear all:
> Eerything is OK when LDA+U and spin orbit couple is added separately.
> But when LDA+U and spin orbit couple is both used.
> It runs with error:
> %%%%%%%%%%%%%%%%\
> from vhpsi : error # 1
> nstart<>counter
> %%%%%%%%%%%%%%%%%
> it seems that LDAU can not work with SO coupling. Is that true?

It is true, indeed. It does not even work with the non-collinear. Maybe 
the program should stop while checking the input if one specifies both 
lda_plus_U=.true. AND noncolin=.true. since this two options together 
have not been implemented yet.

GS

> Thanks
> Fang Sun
> East China Normal University
>
>
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