[CPMD-list] Ag lat_par

[Mehmet Cakmak]

Thank you for your explanations.
Yes, exactly I can see the minimum near to the experimental lattice
constant when I make bulk calculation for Ag.

Can I use cpmd uspp for the *Ag surface* within only gamma point?
I mean the accuracy could be trustable for such metal surfaces? 

> 
> Dear Mehmet,
> 
> > 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 at least see a minimum close to the experimental lattice
> constant? How many atoms do you have in your unit cell (if you
> can only use Gamma point, you need plenty of atoms, which,
> unfortunately, causes problems in the convergence, one has to switch
> to the free energy functional, if it works with the Vdb pseudos, ...)
> 
>     Greetings,
> 
>        apsi
> 
> > 
> > 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
> > 
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> 
> -- 
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>  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