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>
