[CP2K-user] [CP2K:21610] SCF Energy confusion and problems

['Iñigo Iribarren' via cp2k]

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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