[CPMD-list] Ag lat_par

[Mehmet Cakmak]

The energies (using the difference lattice parameter for Ag)
are fluctuating. I mean I cannot see the parabolic behaviour
of energy versus lat par.

Do you have any input file using uspp for Ag to calculate 
the lattice parameter?

thank you

	-mehmet

On 06 Sep 2002 12:56 EEST you wrote:

> 
> Dear Mehmet,
> 
> > I am having a problem to calculate 
> > the lattice parameter of Ag.
> > Has anybody succesfully calculated the Ag 
> > lattice parameter using uspp?
> 
> What is your problem, the convergence?
> 
> > Second question is about the k points problem which
> > is I am not able to put kpoints in the input file 
> > when I want to use the Vanderblit uspp. Any idea about it?
> 
> The Vanderbilt part does not work with k points, i.e. it is not fully
> implemented.
> 
>     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