[CP2K-user] Energy changes abnormally in OT method during the GEO_OPT

[Xiaokun]

Hi，everyone！

I am new one to CP2K and I am doing a Geo-optimization in a MOF. In the 
input file, I use the OT method, constrain the most atomes obtained from 
the experiment and relax the NO3- in the MOF cell. I want to find the 
resonable positions of the NO3- , cause the experiment cannot sure where 
NO3- it is.  And there seems to some errors in my output file. The energy 
changes abnomally in a scf. Did I set some keywords wrong？Can anyone give 
me some suggestions about my claculation? Attached are my input and output 
files. Thank you.

Best wishes.

Xiao-kun
 
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