[Pw_forum] error about band calculation with pw.x

[Axel Kohlmeyer]

On Sun, 2009-03-15 at 14:54 +0800, Lu Yunhao wrote:
> Dear All
> 
>  
> 
> I do a band calculation after scf, but the follow error always appear.
> I search in google, It may come from vc-relax, however I never set
> that.

have you found (and tried) this as well?

http://www.democritos.it/pipermail/pw_forum/2008-July/009397.html

cheers,
   axel.
> 
>  
> 
> ………………………..
> 
>      total cpu time spent up to now is     69.56 secs
> 
>  
> 
>      per-process dynamical memory:   376.6 Mb
> 
>  
> 
>      Band Structure Calculation
> 
>      Davidson diagonalization with overlap
> 
>      c_bands:  1 eigenvalues not converged
> 
>  
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> 
>      from  pzpotrf  : error #       151
> 
>       problems computing cholesky decomposition
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> 
>  
> 
>      stopping ...
> 
>  
> 
>  
> 
>  
> 
> Best regards
> 
> Yunhao
> 
> 
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-- 
=======================================================================
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
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If you make something idiot-proof, the universe creates a better idiot.