[CP2K-user] SCF Convergence issue for ironoxide cluster

[pavan... at gmail.com]

Hello CP2K community,

I am using CP2k-6.1 and trying to work on an ironoxide cluster 
(-[Fe(+1)(OH)2(H2O)2]-), with Fe(III) in high spin configuration and a 
charge of +1 on each Fe atom. So, for a cluster of 7 units the overall 
charge is +7, with multiplicity of 36. Attached here are the input and 
geometry files. I tried to do SCF using traditional diagonalization and 
failing to even get one energy step converged. I am starting with an 
initial guess with Fe+3 sextet configuration (23 electrons), and tried 
various mixing procedures along with smearing. Any help is appreciated.

Thank you very much for your time.

Best Regards,
Pavan.
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