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.paula...@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
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