[CP2K-user] [CP2K:17733] Re: Problems optimising a heme (Fe2+) group

[Marcella Iannuzzi]

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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>>
>

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