[CP2K-user] [CP2K:20499] Re: Why did CP2K run Geometry Optimization with no motion subsection?

[Frederick Stein]

Hi eftrsd,
The defaults are predefined by the developer and provide somewhat 
reasonable values or least good first guesses for most applications. In 
case of geometry optimizations, it is mostly about the convergence criteria 
and the step size of the first step determining the convergence and 
accuracy of the found minimum. For a somewhat decently accurate geometry, 
the results are good enough but in certain cases (vibrational analysis, 
very flat potential energy surfaces), you should adjust them accordingly.
HTH,
Frederick

rashe... at gmail.com schrieb am Donnerstag, 25. Juli 2024 um 18:50:43 UTC+2:

> Hi Frederick,
>
> Thanks. I am aware of the settings for Geo_Opt, but I am curious to know 
> how cp2k performed the geometry optimization process in the incomplete 
> input file I ran which completely missed any geometry optimization settings 
> apart from the run type. 
> Did cp2k assume the defaults on its own (even though I did not define the 
> &MOTION subsection)? 
>
> eftrsd
>
> On Thursday, July 25, 2024 at 6:54:49 PM UTC+3 Frederick Stein wrote:
>
>> Dear eftrsd,
>> They are provided in the manual (see 
>> https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT.html for further 
>> reference). You should also find some information on the relevant 
>> parameters in the output file.
>> HTH,
>> Frederick
>>
>> rashe... at gmail.com schrieb am Donnerstag, 25. Juli 2024 um 17:44:42 
>> UTC+2:
>>
>>> Hi,
>>>
>>> I accidently ran a geometry optimization job (RUN_TYPE GEO_OPT) without 
>>> declaring the motion subsection at all. To my surprise, the output showed a 
>>> completed optimization with all criteria satisfied. 
>>> Out of curiosity, what settings did cp2k assume when it ran the job?
>>>
>>> Thanks,
>>> eftrsd
>>>
>>

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