[CP2K-user] Speeding up Geometry Optimization

[ASSIDUO Network]

I have also decided to lower the KPoints to 5 5 1.

On Monday, February 8, 2021 at 8:29:01 AM UTC+2 ASSIDUO Network wrote:

>
> 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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