[Pw_forum] the potential of core electron

wujianchun jcwu.suda at hotmail.com
Tue May 4 13:15:33 CEST 2010 

Dear Dr Dr Giuseppe Mattioli,

 

Thank you for your patient reply.

 

I can manage the correction now.

 

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: Tue, 4 May 2010 14:35:28 +0200
> Subject: Re: [Pw_forum] the potential of core electron
> 
> > 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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> > > > > > > ********************************************************
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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
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> > > > > 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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> > > --
> > > ********************************************************
> > > - 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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> 
> 
> -- 
> ********************************************************
> - 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>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
 		 	   		  
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