[CP2K-user] [CP2K:15319] Many SCF cycles in each geometry optimization step

[ma...@gmail.com]

Dear Thomas,

Thanks for this information!

Regards,
Hongyang

在2021年6月29日星期二 UTC+10 上午7:27:49<tkuehne> 写道：

> Dear Hongyang, 
>
> you have given the answer to your own question, the observed behavior is a 
> consequence 
> of the employed geometry optimizer. LBFGS, is typically faster anyhow, 
> which is not only 
> due to the algorithm, but also due to the particular implementation. 
>
> Best, 
> Thomas
>
> Am 10.05.2021 um 07:39 schrieb ma... at gmail.com <ma... at gmail.com>:
>
> Hi,
>
> I'm a new user of cp2k 8.1. I'm calculating a P doped Si system (output 
> file attached). The system contains 1000 atoms. The calculation goes well 
> and the SCF converges fairly smoothly. However, different from my previous 
> calculations, I found in this calculation there are many SCF cycles (SCF 
> converged again and again) for each geometry optimization step. In my 
> previous calculations, the basic steps are: SCF ->  OPTIMIZATION STEP 1 -> 
> SCF -> OPTIMIZATION STEP 2 -> SCF -> OPTIMIZATION STEP 3. But in this 
> calculation, the steps are: SCF -> OPTIMIZATION STEP 1 -> SCF (converged) 
> -> SCF (converged) -> SCF (converged) -> SCF (converged) ...... -> 
> OPTIMIZATION STEP 2. I suspect this maybe caused by the different 
> OPTIMISER. In my previous calculations, I used BFGS. But in this 
> calculation I used LBFGS. However, based on the tutorial, LBFGS should be 
> faster in large system calculation but the results are not what I expected. 
> Could someone please provide some suggestions on improving this issue? 
> Thanks
>
> Regards,
> Hongyang
>
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> <s5-hse-01-out.txt>
>
>
>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> tho... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
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>
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