[CP2K-user] [CP2K:17509] Re: Carbon Nitride cell optimization not converging

shreya singh shrsingh183 at gmail.com
Wed Aug 17 18:49:52 UTC 2022

Thanks Xavier for sharing.
Any idea why the same files are not working with my CP2K (SCF not 
converging). I hope "popt,sopt,ssmp,psmp" usage doesn't have a role in it. 
Also my CP2K version is 8.2 and yours is 7.1.

On Wednesday, August 17, 2022 at 11:11:16 PM UTC+5:30 jazz... at gmail.com 

> Sorry to hear that. I really works fine here. I was able to optimize your 
> structure without any SCF issue.
> Please find attached the input, an extract of the output showing the 40 
> first steps and the 5 final steps of the optimization, and the full pdb 
> files. I changed all the END by ENDMDL in the pdb file, so you can open it 
> with Ovito and watch all the steps of the optimization (cell + atoms).
> Xavier

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