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

[Dal Corso Andrea]

On Mon, 2010-05-03 at 13:06 +0200, Paolo Giannozzi wrote:
> Is that true? P.

As far as I know, yes it is true.
Nobody implemented it so far.


Andrea


> 
> -------- Original Message --------
> Subject: 	[Pw_forum] LDA+U and spin orbit couple
> Date: 	Sat, 1 May 2010 12:06:42 +0800 (CST)
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> 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?
> Thanks
> Fang Sun
> East China Normal University
> 
> 
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34151 Trieste (Italy)               e-mail: dalcorso at sissa.it