[Pw_forum] the potential of core electron

[wujianchun]

Dear Dr Giuseppe Mattioli:

 

Many thanks!

I'll try the method.

 

Rgds

Jianchun 
 
> To: pw_forum at pwscf.org
> From: giuseppe.mattioli at mlib.ism.cnr.it
> Date: Thu, 29 Apr 2010 13:17:38 +0200
> Subject: Re: [Pw_forum] the potential of core electron
> 
> 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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> 
> 
> 
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>    Giuseppe Mattioli                            
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