[Pw_forum] LDA+U and spin orbit couple

[Gabriele Sclauzero]

On 05/03/2010 03:36 PM, Matteo Cococcioni wrote:
>
> Dear Fang,
>
> to the best of my knowledge LDA+U has not been implemented in the 
> non-collinear case yet and cannot work
> with spin-orbit. I am not sure what the error exactly means though. 
> probably vhpsi has more KS wavefunction
> than it was expecting to construct the Hubbard potential and so gives 
> an error. but this is just my guess.

It is indeed the case. In the noncollinear case the number of atomic 
wavefunctions is the double than in that of the collinear case.

I can confirm that LDA+U and noncollinear (and hence also LDA+U and 
spin-orbit) do not work together at the moment.

Regards,

Gabriele Sclauzero

(EPFL)

>
> regards,
>
> Matteo
>
>
>
>
> ads5ads5 wrote:
>> 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
>>
>>
>> ÍøÒ×ΪÖÐСÆóÒµÃâ·ÑÌṩÆóÒµÓÊÏ䣨×ÔÖ÷ÓòÃû£© <http://ym.163.com/?from=od3>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>    

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100505/8bcfec0f/attachment.html>