Jiajie, I think I encountered a similar error message before when I was trying to use fully relativistic pseudopotentials in a spin collinear (nspin=2) calculation while non-collinear calculation with spin-orbit seemed to work.
Best regards, Andrei On Mon, Oct 6, 2014 at 7:53 AM, Jiajie Zhu <Jiajie.Zhu at kaust.edu.sa> wrote: > Hello, > > I meet problems with error message "Error in routine offset_atom_wfc (48): > wrong offset", when I try to do a LDA+U calculation. My system consists of > W Se and Eu atoms and I apply U on Eu atom with following tags in &SYSTEM: > > lda_plus_u=.TURE. > lda_plus_u_kind=0 > Hubbard_U(3) = 6.0 (Eu is the 3rd species) > > Anyone knows the solution? > > Thx > > Jiajie Zhu > > > ------------------------------ > > This message and its contents including attachments are intended solely > for the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete > this message from your computer system. Any unauthorized use or > distribution is prohibited. Please consider the environment before printing > this email. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Andrei Malashevich Postdoctoral Associate Center for Research on Interface Structures and Phenomena Department of Applied Physics Yale University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141006/cd8756f3/attachment.html
