[QE-users] Enquiry about the Computation of Graphene/Co

[Giovanni Cantele]

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 <kenan.song at kaust.edu.sa> 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
> 
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-- 

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: giovanni.cantele at spin.cnr.it
            gcantele at gmail.com
Phone: +39 081 676910
Skype contact: giocan74
Web page: https://sites.google.com/view/giovanni-cantele

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