[CP2K-user] [CP2K:18880] Encount with problem ------ SCF not NOT converged

[Y Han]

Dear all,

Good morning, I'm a beginer with CP2K, and I'm writting to ask a question 
and seeking your kind assistance.

I tried to run a GEO_OPT for Fe2O3 bulk with DZVP-MOLOPT-SR-GTH basis set 
and PBE potential. The DFT+U was applied by the method mulliken.

However, The SCF calculation has been non-convergent (as figure below), and 
the energy has been oscillating. Attached are my input file, CIF file, and 
the output structure file.
[image: 1685667052327.png]

Could you please point out any issues in these files or settings, thank you 
very much for your time and kind assistance.

Best regards,
Yun Han

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