[CP2K-user] [CP2K:20506] Re: Why did CP2K run Geometry Optimization with no motion subsection?

[rashe...@gmail.com]

Fair enough.
many thanks,
eftsrd

On Thursday, July 25, 2024 at 10:47:35 PM UTC+3 Frederick Stein wrote:

> 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
>>>>
>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ab3a6e70-522f-4825-9ce6-26de0b700ec3n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240726/a7e5089e/attachment-0001.htm>