[CP2K-user] [CP2K:16509] [CP2K]Ask about the problem of non-convergence of CuFeO2 unit cell optimization

Zac Smith qingxinzhang6 at gmail.com
Thu Jan 27 07:00:13 UTC 2022

 Dear all,
I'm trying to geo optimization of a structure of CuFeO2. But the output 
file always show "SCF run NOT converged". The input file and output file 
have been attached.
What can I do to avoid it? I am looking forward to comments and suggestions 
from all of you.Thanks a lot for reading.

 Best regards.

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