[Pw_forum] the potential of core electron

[Giuseppe Mattioli]

Dear Jianchun
Place one interstitial He atom where you think it can be safely placed in the 
bulk supercell (i.e., far from the defect site...). If you want, freeze the 
Cd and S atoms in their positions and optimize the He position. Look at the 
forces and check that they remain quite low. Then place an He atom in the 
same position of the supercell containing a defect. Use the He 1s value to 
align (it is a relative alignment...) the bulk and defect Kohn-Sham 
eigenvalues, or use the "Delta He" as a Delta V correction if you want to 
compare the eigenvalues of neutral and charged supercells. Be careful: it 
works better when the number of electrons is high, so that it does not matter 
very much if you add one...

And remember that someone could not like this rough estimate...

Giuseppe


On Friday 30 April 2010 03:17:41 wujianchun wrote:
>  Dear Dr Giuseppe Mattioli:
>
>
>
> Could you tell me the details on using the 1s level of a He atom to align
> the potential.
>
>
> My system is 64 atoms CdS supercell. Need we replace the Cd with He at the
> corner?How to get the 1S level of He in the output file?
>
>
>
> Thanks a lot!
>
>
>
> Regdards
>
> Jianchun
>
> Department of physics
>  Soochow university China.215006
>
>
>
>
>
>
>
> From: jcwu.suda at hotmail.com
> To: pw_forum at pwscf.org
> Date: Thu, 29 Apr 2010 18:57:26 +0800
> Subject: Re: [Pw_forum] the potential of core electron
>
>
>
> 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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> >    Giuseppe Mattioli
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-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00016 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>