[Pw_forum] dependence of bandstructure to the basis set

[Saif Ullah]

Would you like to share your band structure plots?

We haven't found such differences using different codes (siesta, gaussian,
qe, vasp). It is difficult to say anything without looking at the bands,
but i guess you are working with borophene.

Regards

Saif Ullah
Departamento de Física
Instituto de Ciências Exatas - ICE
Universidade Federal de Juiz de Fora - UFJF
Juiz de Fora - MG - Brazil - CEP 36036-330
sullah at fisica.ufjf.br
Cell# +55 32 9110-7851
https://www.researchgate.net/profile/Saif_Ullah41

On Wed, Jan 24, 2018 at 2:08 PM, Zara Nosh <z.nrbsh at gmail.com> wrote:

> ​​Dear experts,
> I have calculated the bandstructure of a 2d periodic system using PWscf
> and siesta. the overall pictures of bandstructure are same however there
> are some differences between them.
>
> The bandstructure calculated by vasp ( with planwave basis) is also
> similar to PWscf bandstructure. And it shows that the difference is due to
> the atomic like basis set of siesta.
>
> Now my question is that which bandstructures are more reliable? I guess
> that as the structure is periodic the planewave should give a better
> simulation; is it right?
>
> Best regards,
> Zahra
>
>
>
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