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

[Paolo Giannozzi]

On 11/17/22 14:52, Abdeslam Houari via users wrote:

> 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 !

it is possible to use PPs generated for different XC functionals. The 
functional specified in "input_dft" is the one that will be used. The 
problem is: does it make sense?

Paolo

> 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
> 
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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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222