[Pw_forum] the potential of core electron
wujianchun
jcwu.suda at hotmail.com
Tue May 4 03:44:17 CEST 2010
Dear Dr Giuseppe Mattioli:
Many thanks!
You mean I should adopt the e = -5.55656 eV, because the # 408 wavefunction is the largest part of wavefunction psi?
The eigenvalue is slightly different in different k points, should I average them and get the mean value as the He 1S eigenvalue?
My pdos.out is as follows:
......
state # 397: atom 62 (Cd ), wfc 3 (l=1 m= 2)
state # 398: atom 62 (Cd ), wfc 3 (l=1 m= 3)
state # 399: atom 63 (Cd ), wfc 1 (l=2 m= 1)
state # 400: atom 63 (Cd ), wfc 1 (l=2 m= 2)
state # 401: atom 63 (Cd ), wfc 1 (l=2 m= 3)
state # 402: atom 63 (Cd ), wfc 1 (l=2 m= 4)
state # 403: atom 63 (Cd ), wfc 1 (l=2 m= 5)
state # 404: atom 63 (Cd ), wfc 2 (l=0 m= 1)
state # 405: atom 63 (Cd ), wfc 3 (l=1 m= 1)
state # 406: atom 63 (Cd ), wfc 3 (l=1 m= 2)
state # 407: atom 63 (Cd ), wfc 3 (l=1 m= 3)
state # 408: atom 64 (He ), wfc 1 (l=0 m= 1)
.....
k = 0.0000000000 0.0000000000 0.0000000000
.....
e = -5.55656 eV
psi = 0.696*[# 408]+0.052*[# 105]+0.051*[# 5]+0.050*[# 77]+0.040*[# 33]+
+0.003*[# 203]+0.003*[# 223]+0.004*[# 229]+0.003*[# 157]+0.003*[# 239]+
+0.003*[# 358]+0.003*[# 6]+0.003*[# 108]+0.003*[# 7]+0.003*[# 8]+
......
k = 0.0000000000 0.0000000000 -0.5000000000
......
Lowdin Charges:
......
Thanks !
Rgds
Jianchun Wu
Department of physics
Soochow university China.215006
> From: giuseppe.mattioli at mlib.ism.cnr.it
> To: pw_forum at pwscf.org
> Date: Mon, 3 May 2010 13:12:17 +0200
> Subject: Re: [Pw_forum] the potential of core electron
>
> > 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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> > > > > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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> > > - Article premier - Les hommes naissent et demeurent
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> > > ********************************************************
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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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>
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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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