in the Dropbox file there is only the band structure plot, please provide also the input files Giovanni
> On 16 Apr 2019, at 11:38, Kenan Song <[email protected]> wrote: > > Dear Dr. Cantele, > > Thank you for the reply. > > I have already compressed my files and share it with you through dropbox. > Would you please have a look at it and give me some suggestions? Thank you > very much for your help. > > Kind regards, > > Kenan Song > > On Tue, Apr 16, 2019 at 10:58 AM Giovanni Cantele > <[email protected] <mailto:[email protected]>> wrote: > 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] >> <mailto:[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] <mailto:[email protected]> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> <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] <mailto:[email protected]> > [email protected] <mailto:[email protected]> > Phone: +39 081 676910 > Skype contact: giocan74 > Web page: https://sites.google.com/view/giovanni-cantele > <https://sites.google.com/view/giovanni-cantele> > _______________________________________________ > users mailing list > [email protected] <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> > 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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