[CP2K-user] [CP2K:17661] Problems optimising a heme (Fe2+) group

Sara Llap sallaprat10 at gmail.com
Tue Sep 13 14:00:25 UTC 2022

Dear all, 

I am having problems on a geometry optimisation of a heme group with Fe2+ 
using PBE in CP2K. My calculations run and the total energy is decreasing. 
However, the job has been running for almost a month and it doesn't seem to 

I am not an expert on CP2K nor on transition metals. I would really 
appreciate it if you could help me sort this out. I have  attached the 
restart file and the output for clarity. 

Thanks a lot, 


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