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 Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
