[Pw_forum] the potential of core electron

Fri Apr 30 12:19:15 CEST 2010

Dear Dr Giuseppe Mattioli:

Thank you again!

Shall I do the NSCF between the scf and projwfc.x as the DOS calculation?

I think I should get the PDOS of He. 

Could you tell me where I can find He 1s eigenvalue ?

There are some "e" values after each k points in the outfile:pdos.out 

"k = 0.0000000000 0.0000000000 0.0000000000

e = -7.05254 eV

psi = 0.022*[# 1]+0.022*[# 5]+0.022*[# 9]+0.022*[# 13]+0.022*[# 17]+

+0.022*[# 21]+0.022*[# 25]+0.022*[# 29]+0.022*[# 33]+0.022*[# 37]+

+0.022*[# 41]+0.022*[# 45]+0.022*[# 49]+0.022*[# 53]+0.022*[# 57]+

+0.022*[# 61]+0.022*[# 65]+0.022*[# 69]+0.022*[# 73]+0.022*[# 77]+

+0.022*[# 81]+0.022*[# 85]+0.022*[# 89]+0.022*[# 93]+0.022*[# 97]+

+0.022*[# 101]+0.022*[# 105]+0.022*[# 109]+0.022*[# 113]+0.022*[# 117]+

+0.022*[# 121]+0.022*[# 125]+0.009*[# 134]+0.009*[# 143]+0.009*[# 152]+

+0.009*[# 161]+0.009*[# 170]+0.009*[# 179]+0.009*[# 188]+0.009*[# 197]+

+0.009*[# 206]+0.009*[# 215]+0.009*[# 224]+0.009*[# 233]+0.009*[# 242]+

+0.009*[# 251]+0.009*[# 260]+0.009*[# 269]+0.009*[# 278]+0.009*[# 287]+

+0.009*[# 296]+0.009*[# 305]+0.009*[# 314]+0.009*[# 323]+0.009*[# 332]+

+0.009*[# 341]+0.009*[# 350]+0.009*[# 359]+0.009*[# 368]+0.009*[# 377]+

+0.009*[# 386]+0.009*[# 395]+0.009*[# 404]+0.009*[# 413]+

|psi|^2 = 0.998

e = -6.79505 eV"

I guess they are the eigenvalues, and the lowest is He 1s eigenvalue in our CdS system,

am I right?

RgdS

Jianchun
Department of physics
Soochow university China.215006

> From: giuseppe.mattioli at mlib.ism.cnr.it
> To: pw_forum at pwscf.org
> Date: Fri, 30 Apr 2010 12:43:04 +0200
> Subject: Re: [Pw_forum] the potential of core electron
> 
> 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
> > > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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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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> Pw_forum at pwscf.org
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