[CP2K-user] [CP2K:18138] Re: Problems optimising a heme (Fe2+) group

[Sara Llap]

Dear Marcella,

I used your advice on several other calculations and it worked but I
struggle with one that I am unable to converge the SCF. Could you help me
or give some advice on how to solve this issue?

The initial structure comes from a PM6 calculation.

Thank you very much in advance,

Sara

El dom, 13 nov 2022 a las 23:52, Sara Llap (<sallaprat10 at gmail.com>)
escribió:

> Dear Marcella,
>
> Thank you for your help. It took me a lot of attempts but I managed to
> converge the calculation.
>
> Thank you again!
>
> Sara
>
> El jue, 22 sept 2022 a las 9:39, Marcella Iannuzzi (<marci.akira at gmail.com>)
> escribió:
>
>>
>>
>> Dear Sara
>>
>> Starting around step 50 the coordinates do not change anymore
>> Max. step size             =         0.0000000000
>> The gradient  above tolerance is only one. It is the x component of the
>> force on atom 47, a hydrogen.
>> It remains practically constant for many steps.
>> It seems that the optimisation algorithm is not in the conditions of
>> performing any CG step, and the SD gets stuck.
>> So since step 50 nothing changes in the structure.
>> I would try and change the optimiser to BFGS.
>>
>> Kind regards
>> Marcella
>>
>>
>> On Wednesday, September 21, 2022 at 11:30:55 PM UTC+2 salla... at gmail.com
>> wrote:
>>
>>> 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... 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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