[Pw_forum] will mixing_beta affect the calculation result?

[Axel Kohlmeyer]

On Mon, 2009-06-01 at 05:18 +0800, duchl06 wrote:
> Dear pwscf users
>   i thought the mixing_beta only affect the convergence velocity, but
> when i did a scf calculation recently, i got different result using
> different mixing_beta (the total energy have a disparity about 0.03ry
> when the mixing_beta chosen 0.7 and 0.2, this is very huge ),  i do
> not know what happened. 

your wavefunction converged to different (local) minima.

> will mixing_beta affect the calculation result? 

it should not, but you have proof that it does.
however, it is quite likely that there are some
other issues with your input.

> are there any error in my calculation or i have a misunderstanding on
> the mixing_beta?

without actually seeing the input, nobody can tell.

cheers,
   axel.

>   thank you!
> Du
> 
> 
> 
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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.