[CPMD-list] Helium pseudopotential

[Ari P Seitsonen]

Dear Jiri,

  It's easy to generate one e.g. with the package 'fhi9xpp', however one
should also consider whether BLYP is a good functional if you need to
describe He-He bonds; I don't know what the latest wisdom there is, but I
thought that BLYP gives repulsive pair interactions.

  Hopefully this helps somewhat. If you don't find anything else I can
generate one pseudo, but it's really very easy with 'fhi9xpp'.

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstrasse 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Tue, 2 Nov 2004, Jiri Houska wrote:

> Hi all cpmd users,
> please does anybody have (or know about) some pseudopotential(s) for helium, if
> they exist? I want to inject some helium atoms into Si/B/C/N sample simulated
> previously using SG_BLYP pseudopotentials, but I will consider also other kinds
> of pseudopotentials.
> Thanks a lot
> 
> Jiri Houska
> (now at)
> School of Physics
> University of Sydney
> 
> 
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