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
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
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
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
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 :
Dear all,
I have a simple question about using "input_dft". Is it
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
