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 >> >> >> ?????????????????????????????????????????? <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://www.democritos.it/pipermail/pw_forum/attachments/20100505/8bcfec0f/attachment.htm
