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

[Lorenzo Paulatto]

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.paulatto at 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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> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ 
> <http://www.impmc.upmc.fr/~paulatto/> - https://anharmonic.github.io/ 
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> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
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/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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