[QE-users] Electron freezing

[Lorenzo Paulatto]

Dear Kazem,
in a plane waves calculation valence electron do not belong to this or 
that atom, so there is no way to freeze them. What you can do is put 
some electrons in the pseudopotential core. But what you should do, 
depends on what you want to do, which you did not say.

regards

On 19/09/2019 11:43, kazem zhour wrote:
> Is there any possible way to freeze the electrons for some atoms in DFT 
> calculations usingquantum espresso software?
> 
> Kazem Zhour
> PhD student
> University of Santiago de Compostela
> 
> 
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-- 
Lorenzo Paulatto - Paris