[CP2K-user] Slow calculating speed of HSE06

[ma...@gmail.com]

Dear Matt,

Yes, I know GAMMA point for such a small system doesn't make sense. I did 
this calculation just for exercise because I thought small system will save 
time. I thought a small system already took such a long time, the larger 
system would take much longer. But based on your description, it seems what 
I though is totally wrong. I would run some large supercell systems later. 
Thanks!
By the way, regarding the attached input file that I used, could you please 
have a look when you are free and provide some suggestions that may improve 
the performance (e.g., speed and stability) based on your expertise?

Thanks & Regards,
Hongyang

在2021年4月9日星期五 UTC+10 下午10:12:47<Matt W> 写道：

> You can't run an 8 atom system without k-points, it doesn't make sense and 
> you can't run hybrid functionals with k-points at the moment.
>
> Absolute minimum is a 64 atom system (still nowhere near converged). For 
> the HSE screened exchange, I'd suggest you wil need box dimensions of _at 
> least_ 1 nm on each side otherwise strange things will happen. 
>
> If ADMM is working well the extra cost of going to bigger systems will not 
> be too big. Plane wave code will be more efficient for the smallest cells, 
> but CP2K should win out for bigger defect cells.
>
> Matt
>
> On Friday, April 9, 2021 at 9:47:52 AM UTC+1 ma... at gmail.com wrote:
>
>> Hi,
>>
>> I'm a beginner of using cp2k7.1. My aim is to use HSE06 to calculate the 
>> Si (8 atoms) system. However the calculating speed is extremly slow. I used 
>> OT and ADMM approaches and GAMMA point with 48 cores, but this CELL_OPT 
>> calculation took around 30 mins to finish. As a comparison, I used VASP to 
>> run the same geometry with HSE06 and with only 1 core, the calculation 
>> finished in 50 seconds... So clearly, I must did something wrong in the 
>> input file resulting in a significant limitation in the calculating speed 
>> but I couldn't figure out which part is wrong. Could somebody please 
>> provide some help? Thanks.
>>
>> Regards,
>> Hongyang
>>
>
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