[Pw_forum] the potential of core electron
Giuseppe Mattioli
giuseppe.mattioli at mlib.ism.cnr.it
Mon May 3 13:12:17 CEST 2010
> Shall I do the NSCF between the scf and projwfc.x as the DOS calculation?
No, but if you need it for different purposes.
> Could you tell me where I can find He 1s eigenvalue ?
state #651: atom 192 (H ), wfc 1 (l=0 m= 1)
state #652: atom 193 (H ), wfc 1 (l=0 m= 1)
state #653: atom 194 (H ), wfc 1 (l=0 m= 1)
state #654: atom 195 (H ), wfc 1 (l=0 m= 1)
state #655: atom 196 (H ), wfc 1 (l=0 m= 1)
state #656: atom 197 (H ), wfc 1 (l=0 m= 1)
state #657: atom 198 (H ), wfc 1 (l=0 m= 1)
state #658: atom 199 (He ), wfc 1 (l=0 m= 1)
look for the # XXX wavefunction corresponding to your He atom at the beginning
of the pdos.out file, and match it with a given eigenvalue in the bulk of the
same file.
Giuseppe
On Friday 30 April 2010 12:19:15 wujianchun wrote:
> 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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> > - Article premier - Les hommes naissent et demeurent
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> > 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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********************************************************
- 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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