[CP2K-user] [CP2K:21613] Re: SCF Energy confusion and problems

['Iñigo Iribarren' via cp2k]

Ok now I see that... I'm used to getting errors when something doesn't 
converge instead of a warning so I wronly assumed CP2K would also give an 
error in this case

thank you so much

On Friday, 4 July 2025 at 12:18:55 UTC+2 Marcella Iannuzzi wrote:

> Hi ....
>
> I just checked one of the posted output and I see that the calculation has 
> not converged.
> Then obviously energy and forces are completely wrong. 
> Maybe check and understand the information in the output before extracting 
> the results.
>
> Regards
> Marcella
>
> On Friday, July 4, 2025 at 12:11:13 PM UTC+2 irib... at tcd.ie wrote:
>
>> Hi everyone
>>
>> I am pretty new to CP2K and I think I am doing something wrong either in 
>> the calculations or the analysis... I have a bunch of structures that I 
>> have slightly perturbed and calculated energies and forces to train a ML 
>> model. However, when I calculate the relative energies between the most 
>> stable structure and the rest, the differences are HUGE. I repeated the 
>> calculations in ORCA with a similar computational level and the results are 
>> really different (and make much more sense to me). 
>>
>> Could anyone indicate what I am doing wrong? I will add an example here
>>
>> for this molecule *abdc*, the energy difference between the structure 19 
>> (most stable) and the next most stable strute (14) is 372.45kcal/mol while 
>> in ORCA is 21.21kcal/mol
>> Moreover, the most stable structure in ORCA and CP2K do not even match...
>>
>> I upload here the input and output files for both calculations in case 
>> anyone can help with it.
>>
>> I am sure I am missing something but I cannot find what it is
>>
>> Thank you all in advance
>>
>>

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