You can, by setting input_dft, but it is not necessarily a good idea.
You introduce an inconsistency for no specific gain. It is however done
routinely, e.g. for hybrid functional or semi-local VdW corrections when
pseudopotential with the corresponding functional are not available.
cheers
On 17/11/2022 14:52, Abdeslam Houari via users wrote:
I agree, the charge density is the one of the total system, so that
from "input_dft" it is not possible.
However, I don't know if it's possible to use different PPs for
different atoms. a PBE(GGA) Pseudo for atom 1 and PZ(LDA) one for
atom 2? I did test this before !
Abdesalem Houari
On Thursday, 17 November 2022 at 02:08:17 pm GMT+1, Lorenzo Paulatto
<lorenzo.paula...@cnrs.fr> wrote:
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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IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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