Dear Paolo, Did you get the metallic structure for both up and down spin states? Spin-up bands and dos are both metallic, this is evident. But the problem is down-spin states. Did you see the metallic character for down spins at bands and DOS? Thank you very much for your effort. Dr. Gokhan Gokoglu Dept. Physics Karabuk Univ, TR
----- Orjinal Mesaj ----- Kimden: Paolo Giannozzi <giannozz at democritos.it> Tarih: Thursday, July 23, 2009 7:00 pm Konu: Re: [Pw_forum] inconsistent bands and DOS... Kime: PWSCF Forum <pw_forum at pwscf.org> > Gokhan GOKOGLU wrote: > > > There is a small gap in DOS, but the band structure seems to > be metallic. > > I repeated your calculations at ecutwfc=35 Ry, which should be > sufficient, and both bands and the dos are metallic > > Paolo > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090724/04f694d1/attachment.htm
