[Pw_forum] Iron cluster relaxation

[Axel Kohlmeyer]

On Fri, 10 Nov 2006, Cyrille Barreteau wrote:

CB> Dear Pwscf users

dear cyrille,

did you check the mailing list archives?

IIRC, this error seems to happen if you try to
optimize the geometry too tightly for the
given convergence of the wavefunction or
when you suffer from 'ripples' due to a
too small density cutoff.

salut,
  axel.

CB> I am trying to relax an iron cluster (cubocathedron) and
CB> pw.x systematicaly ends with the following error:
CB> 
CB>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CB>      from bfgs : error #         1
CB>      bfgs history already reset at previous step
CB>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CB> 
CB>      stopping ...
CB> 2
CB> 
CB> 
CB> You can find the input and output files on the following web site:
CB> 
CB> http://www-drecam.cea.fr/Images/Pisp/cbarreteau/temporaire/cuboctahedron_relax.in
CB> http://www-drecam.cea.fr/Images/Pisp/cbarreteau/temporaire/cuboctahedron_relax.out
CB> 
CB> 
CB> thanks in advance for any constructive comment :-)
CB> 
CB>    cyrille
CB> 
CB> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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