[Pw_forum] The scf can't converge

[Axel Kohlmeyer]

On Sun, 2009-05-17 at 00:37 +0800, wangwei wrote:

dear wangwei,

...and others have explained many, many times, that with 
only a few pieces of an input file, it is impossible to give
any good advice. most likely either the problem is in the 
parts that you don't show, or you trying something that
cannot work. 

when you go to a bakery you don't just say,
"give me some of the brown stuff", do you?


cheers,
   axel.

> Dear everyone:
> 
>          Recently , I am calculating a material ,but It can't reach my
> convergence standard.I have tried many times ,but failed.
> My input file is :
>  
>                      ecutwfc = 50,
>                      ecutrho = 500,
>                  occupations = 'smearing',
>                      degauss = 0.03
>                     smearing = 'methfessel-paxton' ,
>  /
>  &ELECTRONS
>                     conv_thr = 1.0D-8 ,
>                  mixing_beta = 0.05 ,Please show me what's the
> matter ,Thank you !
> Wei Wang , Southeast University of NanJing City
> 


> 
> 
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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.