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 > > > ?????????????????????????????????????????? <http://ym.163.com/?from=od3> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
