[CP2K-user] Problem converging SCF for a system containing Fe2+

[salo...@gmail.com]

Dear all, 

I am quite new to CP2K and working with transition metals. 

I am trying to reproduce some results of an O2 molecule dissociating from 
an heme group (Fe2+). I am struggling to converge the SCF wavefunction even 
in a singlepoint calculation and I am not sure what I am doing wrong here. 

As an initial guess, I am using PBE with the following combination of basis 
sets and pseudopotentials: 
- Fe: BASIS_SET DZVP-MOLOPT-SR-GTH & GTH-PBE-q16. 
- All the other atoms: DZVP-MOLOPT-GTH with GTH-PBE-q* . 

I have attached the input file and the initial geometry.

Can you help me out? 

Thank you very much in advance, 

Salome
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