[CP2K-user] Speeding up Geometry Optimization

[Sun Geng]

If SCF convergence is smoothly done,
I would suggest using BFGS rather than the CG method,
If your structure is close to the local minimum, the BFGS method should be 
much faster to convergence.
Best,
Geng

在2021年2月7日星期日 UTC-8 下午9:14:04<ASSIDUO Network> 写道：

> Hi there everyone, hope you had a great weekend.
>
> I am busy geometry optimizing a stack of Au (111) slabs, in fact six of 
> them. Although I am achieving SCF convergence for the following input file 
> (sometimes in just 3 steps), it's taking way too long to  complete the 
> calculation. My job of using 64 threads over 48 hours is not finishing. Do 
> you have any recommendations for me on how to speed up my run?
>
> Much appreciated,
> Lenard

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