Dear Dr Giuseppe Mattioli;
That's indeed very helpful. Thanks a lot! Rgds Jianchun > From: giuseppe.mattioli at mlib.ism.cnr.it > To: pw_forum at pwscf.org > Date: Fri, 30 Apr 2010 12:39:36 +0200 > Subject: Re: [Pw_forum] the potential of core electron > > Dear Jianchun > Place one interstitial He atom where you think it can be safely placed in the > bulk supercell (i.e., far from the defect site...). If you want, freeze the > Cd and S atoms in their positions and optimize the He position. Look at the > forces and check that they remain quite low. Then place an He atom in the > same position of the supercell containing a defect. Use the He 1s value to > align (it is a relative alignment...) the bulk and defect Kohn-Sham > eigenvalues, or use the "Delta He" as a Delta V correction if you want to > compare the eigenvalues of neutral and charged supercells. Be careful: it > works better when the number of electrons is high, so that it does not matter > very much if you add one... > > And remember that someone could not like this rough estimate... > > 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 _________________________________________________________________ ???????????????? 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... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100430/b166798d/attachment-0001.htm
