[CPMD-list] Surface calculations

[Ari P Seitsonen]

Dear Josef,

  Could you please send us the input file, and if possible also the output
files?

  The first thing which occurs in my mind is a contradicting position of
the ions and the Poisson solver, but let's see.

    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, "J. Schüle" wrote:

> Hello,
> I tried to get some meaningfull surface calculations. Therefor I put 48 
> atoms in  a cell and set the cell-size to in a way half the interatomic 
> distances to the "next cell" according to the periodic boundary 
> conditions. After a Wavefunction calculation I performed a geometry 
> optimization which I expected to be lower in energy - but the optimzed 
> geometry is instead as much as 20.2eV higher in energy ??
> Then I optimized the wavefunction again for this optimized geometry and 
> expected no great change in energy - but the energy dropped by 1.96eV.
> 
> Am I wrong, or is this method not suited at all to be compared to 
> surface experiments with a resolution of 0.1eV and beyond?
> 
> Thanks for any comments,
> 
>   Josef Schüle
> 
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>