<p>Hii all</p><p>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 <span aria-hidden="true">1×10−7</span> and <span aria-hidden="true">1×10−8</span>.</p><p>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.</p><p>Thank you in advance for your time and assistance. I look forward to your expert guidance.</p>

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