[Pw_forum] the potential of core electron

[Giuseppe Mattioli]

And, sorry, make a projwfc.x calculation after the scf one to find the He 1s 
eigenvalue if it does not stand alone by comparing scf and scf+He 
calculations

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>