[Pw_forum] LDA+U and spin orbit couple

[Matteo Cococcioni]

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.

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>
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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