[CP2K-user] [CP2K:21375] Re: Struggling to converge single atom calculation

[Harry Richardson]

i have been suggested to use multiplicity 3, I have tried and does not 
affect convergence, please see attached. 

On Thursday, April 17, 2025 at 9:36:10 AM UTC+1 Harry Richardson wrote:

> Hi all, I am pretty new to DFT and trying to run some single atom (C) DFT 
> to use as a subtraction when fine tuning a machine learned force field for 
> MD. As such it needs to be run at the same level of theory as my full 
> system calculations. 
>
> I just need single point energies. 
>
> At the moment it is not converging, I have attached my input and output 
> files, i am using the omega97X-D functional. 
>
> Some thing I have tried include: 
>
>    - Changing the box from periodic to non periodic
>    - Reducing mixing
>    - Increasing & decreasing the size of the box 
>    - Changing multiplicity 
>    - Reducing cutoff 
>    
> The energy change per step seems to reduce over steps but does not 
> converge. 
>
> I am using the DZVP-MOLOPT basis set and GTH-PBE-q4 potential as suggested 
> in here: https://www.cp2k.org/exercises:2018_uzh_cmest:faq 
> potentially that is the issue? 
>
> Would appreciate any help you can provide 
>
> Thanks
>

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