[CP2K-user] Speeding up Geometry Optimization

[ASSIDUO Network]

Great, thanks for the feedback. I will test it out.
On Monday, February 8, 2021 at 7:48:28 AM UTC+2 ge... at gmail.com wrote:

> 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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