[CP2K-user] Struggling to get SCF Convergence in Cell_Opt run

ASSIDUO Network lenardc... at gmail.com
Fri Jan 22 05:48:12 UTC 2021

Hi there everyone, hope you've had a great week.

I've been trying to run a cell optimization of bulk Au, and I am using the 
attached input file, but I'm not getting an inner loop SCF convergence. 
I've made many small changes, such as including/excluding OUTER_SCF,  
changing the SCF convergence criterion, changing the number of cell 
optimization steps, changing the number of KPoints and changing the mixing 
method. Nothing has worked. I haven't tried a combination of the above 

Do you perhaps have any suggestions to me on how to get convergence? 
Furthermore, I would also appreciate some tips to speed up my simulations 
(settings/flags) wise.

Thanks in advance,

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