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

[Abdeslam Houari]

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
 
Web of Science Research ID: F-1905-2016
 

 
     
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