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

[Ivan Gladich]

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)
https://doi.org/10.1021/acs.jpclett.2c00380

In your input

    BASIS_SET_FILE_NAME BASIS_MOLOPT
     POTENTIAL_FILE_NAME GTH_POTENTIALS
   
*  MULTIPLICITY  1     CHARGE  -2*

Check also for HEME

https://doi.org/10.1021/acs.inorgchem.6b01360

Hope it helps

Best
Ivan
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
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/82e1ef43-fe58-4b79-ad56-755ebe51617dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220913/08dd1a9e/attachment-0001.htm>