[CPMD-list] Slow geometry optimization

[Ari P Seitsonen]

Dear Sergey,

  Do you mean that the i) electronic or ii) ionic structure does not 
converge? I'd use the "LFBGS" optimiser, it works best for my systems. If 
also this doesn't help, one can use ANNEALING (i.e. mocular dynamics). If 
these don't help you can send us the input file and we can check if 
there's something non-optimal.

    Greetings from Cagliari/Sardinia,

       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

On Sat, 10 Jul 2004, Sergei Lisenkov wrote:

> Dear CPMD users/authors,
> 
> I am perfoming a geometry optimization of a cluster containing 96 atoms on parallel machine using 44 processors. I use a Conjugate gradient method and Goedecker pseudopotential. I ran this task two weeks ago and now I cannot reach the convergence. With another DFT code (PWSCF) it tooks a 2 days for full optimization. Could anybody give me some descriptions?
> 
>  Thank you very much,
>    Best wishes,
>      Sergey
> 
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