Thank you, Dr. Giannozzi . But my question is this: (1) How could I get the correct binding energy? May I use the C.pz-vbc.UPF and Cu.pz-d-rrkjus.UPF potential? Will the choice of potential affect the final result? (2) The literature I am reading used the projector-augmented wave(PAW) potential, and also the electron exchange and correlation is treated by using the Perdew burke Ernzerhof (PBE) formulation of the generalized gradient approximation. In fact I cannot find such potentials in all the pseudo files. (3) It also used conjugate-gradient algorithm to relax the ions, do we have this in our QE, or the algorithm are replaceable?
I am sorry to ask, but advice from this forum is important to help. Thank you. Best regards. Chengyu Yang MMAE,University of Central Florida,US 2011/10/22 Paolo Giannozzi <giannozz at democritos.it> > > On Oct 22, 2011, at 19:25 , chengyu yang wrote: > > > At first I used ultrasoft potential for both cu and cnt, > > but the result is about -1.6 ev, much different from > > around -0.1 ev in the literature. > > Then I changed the potential to PAW potential, > > for that is what's used in the literature > > you also changed from LDA to PBE. It's not a minor difference, > especially if the bonding is weak. Why don't you try a few > simpler systems to start with? > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > 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/20111024/3661f5e8/attachment.htm
