[Pw_forum] dependence of bandstructure to the basis set

[Thomas Brumme]

Dear Zahra,

without at least some hints what you mean with "there are some 
differences" and "is also similar" or which kind of system you're 
interested in, it is really hard to give a definite answer.

In principle, the result of a well-converged DFT calculation should not 
depend on the basis set which is used...

Regards

Thomas

On 24.01.2018 17:08, Zara Nosh 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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-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

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