Need recommendation on choosing Broyden_mixing's alpha and beta values

Marcella Iannuzzi marci... at
Tue Nov 17 15:18:01 UTC 2015

Dear Er and Natalie,

The methods you are asking about are widely documented in literature.
In cp2k they are just the same as in many other codes. 
Read for example: 
Phys Rev B Condens Matter. 
<> 1996 Oct 
Efficient iterative schemes for ab initio total-energy calculations using a 
plane-wave basis set.Kresse G, Furthmüller J.

You have to sort out by yourself the parameters that work best for your 


On Tuesday, November 17, 2015 at 4:03:37 PM UTC+1, eft rsd wrote:
> Hi all,
> My question is simple: How should one choose the parameters alpha and beta 
> for Broyden mixing method? Experimenting different values would take a long 
> time.. 
> Thanks,
> ER
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