[CP2K-user] [CP2K:21005] Convergence Issues

[Soumyadeep Mukherjee]

Hii all

I am currently learning CP2K for energy calculations, I am performing 
energy calculations on a single Cl atom using the DFT-PBE functional. 
However, I am encountering issues with SCF convergence. Specifically, the 
energy fluctuations in my calculations are in the range of 1×10−7 and 1×10−8
.

I would greatly appreciate any insights or recommendations to help resolve 
this issue. I have attached the input and output files for your review, 
should they be helpful for troubleshooting.

Thank you in advance for your time and assistance. I look forward to your 
expert guidance.

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