Hi you also have written
lda_plus_u=.TURE. instead of lda_plus_u=.TRUE. in your input file. Matteo On Mon, Oct 6, 2014 at 2:52 PM, Matteo Cococcioni <matteo at umn.edu> wrote: > > 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/b9bffa38/attachment.html
