[CPMD-list] Optimization with k-points

[Ari P Seitsonen]

Dear Stefano,

  No, it is not possible to optimise the cell with k points, the stress 
tensor has not been implemented in the general case, only for the Gamma 
point.

  Keyword 'MOLECULAR DYNAMICS' should always require a previous 
calculation (irrespective of k points or Gamma-only), however sometimes it 
is possible to get around this (with 'QUENCH BO'...). Did you mean that 
you get the error message when you try to optimise the unit cell with k 
points, or in general?

    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)
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 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Thu, 2 Dec 2004, Stefano Piana wrote:

> Just a quick question.
> Is it possible to optimize the lattice parameters with K-POINTS?
> I tried with steepest descent cell but seems not to be implemented.
> If I try with molecular dynamics it looks for a restart file even if I 
> put no RESTART keyworkd in the input. If I try to generate a restart 
> file with a single point wavefunction optimization it is not able to use 
> it as it gives me an error like "wrong density" or somethig like this. I 
> am a bit stuck...
> 
> 
> Stefano
> 
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