[CP2K-user] [CP2K:21374] Struggling to converge single atom calculation

[Harry Richardson]

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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