Need recommendation on choosing Broyden_mixing's alpha and beta values

[Marcella Iannuzzi]

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. 
<http://www.ncbi.nlm.nih.gov/pubmed/9984901?dopt=AbstractPlus#> 1996 Oct 
15;54(16):11169-11186.
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 
systems. 

regards
Marcella



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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151117/7364fa7c/attachment.htm>