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

[Kenan Song]

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 <
giovanni.cantele at spin.cnr.it> 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 <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 <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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