[CP2K-user] [CP2K:17731] Re: Problems optimising a heme (Fe2+) group

[Sara Llap]

Dear Ivan, Victor and Marcella,

Thank you so much for your help.

I have been reading the bibliography you suggested and using your inputs
and I almost optimised the heme group. I got to a point where the
optimisation does not seem to converge but it is really close.

--------  Informations at step =   114 ------------

  Optimization Method        =                   SD

  Total Energy               =      -517.5364879764

  Real energy change         =         0.0000000050

  Decrease in energy         =                   NO

  Used time                  =              460.425


  Convergence check :

  Max. step size             =         0.0000000000

  Conv. limit for step size  =         0.0010000000

  Convergence in step size   =                  YES

  RMS step size              =         0.0000000000

  Conv. limit for RMS step   =         0.0010000000

  Convergence in RMS step    =                  YES

  Max. gradient              =         0.0012644252

  Conv. limit for gradients  =         0.0010000000

  Conv. for gradients        =                   NO

  RMS gradient               =         0.0002927175

  Conv. limit for RMS grad.  =         0.0010000000

  Conv. in RMS gradients     =                  YES

 ---------------------------------------------------


I have been playing a bit with the parameters but I haven't managed to make
it work.


Thanks again,

Kind regards,


Sara

El jue, 15 sept 2022 a las 17:57, Marcella Iannuzzi (<marci.akira at gmail.com>)
escribió:

> 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
>>
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