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 [[email protected]] 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<mailto: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<mailto: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/20141006/0bf92065/attachment.html
