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

[Giuseppe Mattioli]

No, definitely not... You cannot use exchange and correlation in an  
atom-dependent way.
The only way I can think to introduce local, atomic-like corrections  
in QE is to use DFT+U.
HTH
Giuseppe

Quoting Jibiao Li <jibiaoli at foxmail.com>:

> 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
>
>
>
>
>
>  



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>