[Pw_forum] US pseudopotential generation

Tram Bui trambui at u.boisestate.edu
Fri Nov 18 23:18:45 CET 2011

Dear Everyone,
     I have tried to generate a USPP of Cs with electron configuration of
[Xe]6s1, but now if I want to include the 5s and 5p states in the valence.
How should I write the new configuration for the input file? i.e. now [Xe]
can't be used as the core anymore, and I remember that the core has to be a
noble gas, so if I include 5s 5p 6s states for the valence, then what will
be done for the core? I really appreciate for all your help!


Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111118/ccbdd1cc/attachment.html>

More information about the users mailing list