[CPMD-list] Slow geometry optimization

[Juerg Hutter]

Hi

from your mail it's difficult to guess what causes the
problems in optimization. However, geometry optimization
has been discussed extensively on this list, and
Salomon Billeter has given many hints how to improve
convergence. Have a look at some of the older posts.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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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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