[Pw_forum] cesium PP generation regarding semicore state

Gabriele Sclauzero sclauzer at sissa.it
Mon May 2 10:07:29 CEST 2011


Look at the all-electron wavefunctions and eigenvalues produced by the atomic code. 

HTH

GS

Il giorno 28/apr/2011, alle ore 21.01, Tram Bui ha scritto:

> Hi Everyone,
>      The Cs has electron configuartion of [Xe] 6s1. So would you give me some information on how to determine if the semicore state need to be included in the valence?
> 
> Regard,
>  
> Tram Bui
> 
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110502/83c86b13/attachment.htm 


More information about the Pw_forum mailing list