[Pw_forum] the potential of core electron

Fri Apr 30 11:20:35 CEST 2010

Dear Dr Giuseppe Mattioli;

That's indeed very helpful.

Thanks a lot!

Rgds

Jianchun

> From: giuseppe.mattioli at mlib.ism.cnr.it
> To: pw_forum at pwscf.org
> Date: Fri, 30 Apr 2010 12:39:36 +0200
> Subject: Re: [Pw_forum] the potential of core electron
> 
> 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>
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