Dear Jiajie, We have recently released PAW potentials for rare-earth elements.
See: http://www.vlab.msi.umn.edu/resources/repaw/index.shtml and http://www.sciencedirect.com/science/article/pii/S0927025614005059 and https://www.researchgate.net/publication/264535201_Accurate_projected_augmented_wave_%28PAW%29_datasets_for_rare-earth_elements_%28RELa-Lu%29 For Nd and Gd, normconserving pseudopotentials in QE repository perform really bad as we discussed in our study. Therefore, if you are doing calculations with rare-earth elements, you should switch to PAW. Best wishes. On Mon, Oct 6, 2014 at 11:00 AM, Jiajie Zhu <Jiajie.Zhu at kaust.edu.sa> wrote: > Hello, > > I see. I just use this potential and the problem is gone if U is not > included. Thank you. > > Jiajie > > ________________________________________ > From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf > of Sclauzero Gabriele [gabriele.sclauzero at mat.ethz.ch] > Sent: Monday, October 06, 2014 5:16 PM > To: PWSCF Forum > Subject: Re: [Pw_forum] LDA+U problem > > Dear Jiajie, > > on top of all these problems mentioned by Matteo and Andrei, there can > be issues when the pseudopotential is not in a ?standard? format. For > instance, if it was converted from another format, the atomic wave > functions might be missing from the file (as, for instance, in the only Eu > PP present on the QE website: > http://www.quantum-espresso.org/wp-content/uploads/upf_files/Eu.pz-sp-hgh.UPF > ). > > HTH > > GS > > > 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 > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > Dr. Gabriele Sclauzero > Materials Theory (D_MATL) > ETH Zurich, HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Z?rich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > gabriele.sclauzero at mat.ethz.ch > www.theory.mat.ethz.ch/people/postdocs/gsclauze > > > _______________________________________________ > 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 > -- Mehmet Topsakal Chemical Engineering and Materials Science, University of Minnesota, Postdoctoral Associate, www.researchgate.net/profile/Mehmet_Topsakal -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141006/06079f51/attachment.html
