[Pw_forum] relaxation

[Cyrille Barreteau]

Dear pwscf users,

I am trying to relax a cuboctahedron iron cluster. I am starting from
a very rough estimate of the cluster geometry and let it relax but it
seems that the energy is not going down and the code just stops after
a few iteration (13) with the following message:

    CASE: energy_new > energy_old

    new trust radius        =       0.0000499805 bohr

    trust_radius < trust_radius_min

    resetting bfgs history


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 

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


    stopping ...



Any idea of what is done wrong in my input data file (attached to this 
email)

 thanks

              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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