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 > > > > > > > > > > > > _________________________________________________________________ > > > > > > MSN????????????????25???????????2010????????? > > > > > > http://kaba.msn.com.cn/?k=1 > > > > > > > > > > -- > > > > > ******************************************************** > > > > > - Article premier - Les hommes naissent et demeurent > > > > > libres et ?gaux en droits. Les distinctions sociales > > > > > ne peuvent ?tre fond?es que sur l'utilit? commune > > > > > - Article 2 - Le but de toute association politique > > > > > est la conservation des droits naturels et > > > > > imprescriptibles de l'homme. Ces droits sont la libert?, > > > > > la propri?t?, la s?ret? et la r?sistance ? 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 > > > > > > > > ????????,???????????-??,????????! ????? > > > > _________________________________________________________________ > > > > SkyDrive????????????????????????! > > > > http://www.windowslive.cn/campaigns/e-magazine/ngmchina/?a=c > > > > > > -- > > > ******************************************************** > > > - Article premier - Les hommes naissent et demeurent > > > libres et ?gaux en droits. Les distinctions sociales > > > ne peuvent ?tre fond?es que sur l'utilit? commune > > > - Article 2 - Le but de toute association politique > > > est la conservation des droits naturels et > > > imprescriptibles de l'homme. Ces droits sont la libert?, > > > la propri?t?, la s?ret? et la r?sistance ? 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 > > > > _________________________________________________________________ > > ?????????????????msn????? > > http://ditu.live.com/?form=TL&swm=1 > > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? 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 _________________________________________________________________ ???????????????? http://cn.bing.com/search?q=%E5%A4%A9%E6%B0%94%E9%A2%84%E6%8A%A5&form=MICHJ2 -------------- next part -------------- An HTML attachment was scrubbed... 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