[CPMD-list] Re: CPMD-list Digest, Vol 11, Issue 1

[Yvan Girard]

Le mardi 1 Mars 2005 20:00, cpmd-list-request at cpmd.org a écrit :
>  your gaussian job computes the total energy
> for all electrons and CPMD only for the valence electrons.
>
> btw.: your plane wave cutoff if far too large for
> the vanderbilt pseudopotentials that you are using.
> 25ry should be sufficient. 

c'est dingue ce qu'il est sympa cet axel !

-- 
Yvan Girard 

Institute for Materials Chemistry and Engineering
Kyushu University
Fukuoka 812-8581, Japan

http://trout.scc.kyushu-u.ac.jp/yoshizawaJ/Yoshizawa-lab-Eng/index-eng.htm