Dear Kenan, unfortunately, it is not that easy to get access to the files that you tried to share one by one through Dropbox (Dropbox asks to request access). It would be much more efficient to zip them in a single file.
Maybe, after providing the input files, it would be much easier to answer you question. It would be quite important to understand what are the differences you find between the VASP and the QE band structure. Indeed, if you get completely different bands, it should be quite unlikely that this can be attributed to the pseudo potentials. Maybe one of the two calculations has a wrong setup. A plot of the two band structures together with the input files would be helpful in this respect. Giovanni > On 15 Apr 2019, at 21:24, Kenan Song <[email protected]> wrote: > > Dear All, > > I am trying to use Quantum Espresso (QE) to compute Graphene/Co system. > However, QE gives me a quite different band structure from that given by > VASP. I think that I did not choose the proper pseudopotential to describe > this system. I upload my computational files into dropbox so that you could > refer to them through the dropbox. > > Would anyone please help me double check my input files from QE and see > whether the problem comes from the pseudopotential or something else? If the > problem mainly comes from the pseudopotential, would anyone please recommend > a proper pseudopotential for Graphene/Co system to me? Thank you very much > for your help. > > Kind regards, > > Kenan Song > > 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._______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] [email protected] Phone: +39 081 676910 Skype contact: giocan74 Web page: https://sites.google.com/view/giovanni-cantele
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