Then I would advice to look inside offset_atom_wfc (as the error message suggests) and to try to track what went wrong.
On Mon, Oct 6, 2014 at 2:37 PM, Jiajie Zhu <Jiajie.Zhu at kaust.edu.sa> wrote: > Thank you. > > I have checked set_hubbard_l.f90 and tabd.f90 files and found all > rare-earth atoms are included. > > > > Jiajie > ------------------------------ > *From:* pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on > behalf > of Matteo Cococcioni [matteo at umn.edu] > *Sent:* Monday, October 06, 2014 3:06 PM > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] LDA+U problem > > Hi, > > probably Eu is not in the list of known atoms for the +U functional. Try > to check inside set_hubbard_l and tabd routines. > > Best, > > Matteo > > On Mon, Oct 6, 2014 at 1:53 PM, 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 >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141006/ef9d2d19/attachment.html
