[CPMD-list] (no subject)

[Ari.P.Seitsonen at iki.fi]

Dear Mehmet,

> I am a bit puzzle to calculate lattice parameter of Si.
> Please see the below table. When I take bigger lattice
> parameter, the energy is getting smaller and smaller. 
> There should be turning point which is going to be 
> theoretical lattice parameter of Si. So any idea what could
> be the reason? or do i know something wrong?
> 
>  E_tot       a_lat
> -------      -----
> -7.14         5.0      
> -7.31         5.1
> -7.36         5.2
> -7.39         5.3
> -7.43         5.4
> -7.72         5.41    
> -7.73         5.42
> -7.74         5.43
> -7.74         5.44
> -7.75         5.45
> -7.78         5.5
> -7.83         5.6
> -7.87         5.7

I presume that the energies are in eV, the lattice constants in
Ångströms (Angstroms), or? Did you use k points, or a big cell with
only the Gamma point? Could you please send your input to the mailing
list, so that we might better get an idea of what goes wrong?

    Greetings,

       apsi

PS To everyone: Please ALWAYS use the mailing list also for the
  answers, unless it gets VERY, VERY personal; we need to know if
  someone already has answered the questions

-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 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