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
<[email protected]> 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
Web of Science Research ID: F-1905-2016
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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/ - https://anharmonic.github.io/
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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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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)
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