[CP2K-user] [CP2K:17667] Re: Problems optimising a heme (Fe2+) group

Ivan Gladich igladich.gmx at gmail.com
Wed Sep 14 05:06:23 UTC 2022

Dear Sara

Not an expert of Heme but I think one problem could be the multiplicity 
(and charge?) of your system
Fe2+ in an aqueous solution should be high spin (Multiplicity 5)

In your input


Check also for HEME


Hope it helps

On Tuesday, September 13, 2022 at 5:00:25 PM UTC+3 salla... at gmail.com wrote:

> 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 
> converge. 
> 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, 
> Sara

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