[QE-users] Is it possible to use different input_dft for different types of atoms

[Lorenzo Paulatto]

No, this would make no sense. The density functional is applied to the 
total charge density, no to the atoms.

regards


On 17/11/2022 13:56, Jibiao Li wrote:
> Dear all,
>
> I have a simple question about using "input_dft". Is it possible to 
> use different input_dft for different types of atoms in a system? In 
> this way, the system can be accurately described for some reasons.
>
> Regards
> ------------------------------------------------------------------------
>
> Jibiao Li
>
> Department of Materials Science and Engineering
>
> Yangtze Normal University
>
> Juxian Avenue 16, Fuling, Chongqing, China 408100
>
> Scopus Research ID: 54944118000 
> <https://www.scopus.com/authid/detail.uri?authorId=54944118000>
>
> Web of Science Research ID: F-1905-2016 
> <https://publons.com/researcher/2283103/jibiao-li/>
>
>
>
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-- 
Dr. Lorenzo Paulatto
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