[Pw_forum] cesium PP generation regarding semicore state
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.
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?
> Tram Bui
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
> Pw_forum mailing list
> Pw_forum at pwscf.org
§ Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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