[CP2K-user] [CP2K:17695] Re: Problems optimising a heme (Fe2+) group

[Marcella Iannuzzi]

Dear Sara

Before starting a geometry optimisation it is  good practice to get a 
converged single point calculation. 
If I understand correctly from the output you posted, this was not the 
case. 

I played a bit with the settings for your system and I got a converged 
single point calculation at the PBE level of theory 
for the molecule charged --2 (see the attached file).

Kind regards
Marcella

On Tuesday, September 13, 2022 at 4:00:25 PM UTC+2 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/bf21e618-f8d1-43d4-9e58-463e1b671947n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220915/c892ec34/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: HemHis_ini_pbe_tz_bs_diag2_m2.inp
Type: chemical/x-gamess-input
Size: 2970 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220915/c892ec34/attachment-0001.inp>