[Pw_forum] ghost atom

Guido Fratesi fratesi at mater.unimib.it
Thu Feb 27 13:26:07 CET 2014


Set to zero all values corresponding to charges and potentials.
I was doing that 4 years ago, I'll send you an example. I don't remember 
if I wrote down a simple script to edit the fields (maybe I did it 
manually?).

> get the desired pseudopotential. In the second case how we can edit it
> to cancel the value of charge and potential? (i.e. which files of this
> ones we will edit)
>
>   * PP_INFO
>   * PP_HEADER
>   * PP_MESH
>   * PP_NLCC
>   * PP_LOCAL
>   * PP_NONLOCAL
>   * PP_PSWFC (optional)
>   * PP_RHOATOM (optional).
>


-- 
Guido Fratesi




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