[CP2K-user] [CP2K:17008] Re: Concern with RESTART and GEO_OPT

[Marcella Iannuzzi]

Dear Oliver, 

My suggestion is to use BFGS in place of CG

Regards
 Marcella

On Friday, May 20, 2022 at 10:50:06 AM UTC+2 wave... at gmail.com wrote:

> Hi Oliver
>
> Can't really help other than to say I have observed this as well.
>
> Kind Regards
>
> Sam
>
> On Wednesday, May 18, 2022 at 5:43:13 PM UTC+2 Oliver wrote:
>
>> Hi cp2k users,
>> I would like to address a concern which i came through recently when my 
>> cp2k program crashed for some reason. I'm doing a geometry optimization on 
>> an atomic system with the Gradient Conjugate option (CG) and default values 
>> for CG keywords. While restarting the program, i discovered that the two 
>> "new" first iterations were done with the Steepest Descent method (SD) and 
>> that the third one was using CG method. Unfortunately, the System's energy 
>> jumps a bit from the last value calculated before cp2k crashed while using 
>> CG during this iteration. As a consequence, the atomic configuration is 
>> blurred and it seems that the optimization process couldn't return anymore 
>> to the optimization path found before the crash. 
>> I tried to play with keywords Max_Steep_Steps and Restart_Limit, but 
>> nothing changes.
>> Does anyone could give me some advice on how to force cp2k to only use CG 
>> for the "new" iterations when restarting the program.
>> Thanks in advance for the help.
>> Oliver
>>
>

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