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>
