[Pw_forum] Iron cluster relaxation

[Cyrille Barreteau]

Dear Pwscf users

I am trying to relax an iron cluster (cubocathedron) and
pw.x systematicaly ends with the following error:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from bfgs : error #         1
     bfgs history already reset at previous step
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
2


You can find the input and output files on the following web site:

http://www-drecam.cea.fr/Images/Pisp/cbarreteau/temporaire/cuboctahedron_relax.in
http://www-drecam.cea.fr/Images/Pisp/cbarreteau/temporaire/cuboctahedron_relax.out


thanks in advance for any constructive comment :-)

   cyrille

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Cyrille Barreteau

CEA Saclay DSM/DRECAM/SPCSI

Batiment 462

91191 Gif sur Yvette Cedex FRANCE
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phone : +33 (0)1 69 08 29 51
fax : +33 (0)1 69 08 84 46
email : cyrille.barreteau at cea.fr

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http://www-drecam.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html

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