[Pw_forum] the potential of core electron
Giuseppe Mattioli
giuseppe.mattioli at mlib.ism.cnr.it
Tue May 4 14:35:28 CEST 2010
> You mean I should adopt the e = -5.55656 eV, because the # 408
> wavefunction is the largest part of wavefunction psi?
Yes!
> The eigenvalue is slightly different in different k points
The dispersion should be (hopefully) very low... As all the procedure is quite
rough, you can take the Gamma value, the average... It should not make any
significant difference.
Giuseppe
On Tuesday 04 May 2010 03:44:17 wujianchun wrote:
> 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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> > > > 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,
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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)
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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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