> 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>