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 _________________________________________________________________ ???????????????? 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/20100429/a8bc6867/attachment.htm
