[CP2K-user] [CP2K:17010] Re: Concern with RESTART and GEO_OPT

[Oliver]

Thank you very much for the answers. I will try the BFGS.
PS: I hope not to have to deal anymore with electric cutoff in the near 
future...
Oliver

On Friday, 20 May 2022 at 12:22:23 UTC+2 Marcella Iannuzzi wrote:

>
> 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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