[Pw_forum] the potential of core electron

[Giuseppe Mattioli]

Dear Jianchun
You cannot get the core levels in pseudopotential calculations. At least, you 
cannot get such levels in a straightforward way. And you don't need! If your 
host matrix is not close packed, try to use the 1s level of a He atom to 
align the potential. The results can be often quite good...

Giuseppe

On Wednesday 28 April 2010 03:29:25 wujianchun wrote:
> Dear All,
>
>
> In order to align the potential between the defect supercell and perfect
> supercell.
>
>
>
> I want to know the potential of core electrons(core-level).
>
> Could you tell me whether the PWSCF can provide the value of the potential
> of core electrons?
>
>
> Who knows how to get the core level of each atom after the scf calculation?
>
>
> Thanks in advance!
>
> Rgds
> Jianchun
> Department of physics
> Soochow university China.215006
>
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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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