[Pw_forum] PAW and core electrons

[Lorenzo Paulatto]

On Thursday, March 23, 2017 2:22:37 PM CET eugenia wetrowa wrote:
> Can QE help to know something about core electrons after relaxation? 

No

> Does core density changes to fit "solution" after
> system converged?  

No, it does not. PAW is frozen-core method.

> Is it possible to know core wfcs, core energies?

Yes, they are exactly the same as in the isolated-atom reference configuration 
used to generate the PAW datase (aka pseudopotential).

kind regards

-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
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