[CPMD-list] Ag lat_par

[Ari.P.Seitsonen at iki.fi]

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