DFT+U correction

[Nihad Baro]

Hi, I'm new to  CP2K and I want to use  DFT+U i wanted to optimise a MOF structure with 6 Fe atoms in it, and I'm wondering what multiplicity I should assign to the input file.

Should I leave it 0 or assign another multiplicity with a magnetisation 4.0 for Fe  / I'm working on the adsorption studies - i need a DOS and PDOS to check for orbital hybrdi . 

DFT+PBE does not work in my case.

Thanks in advance.

[Krack, Matthias]

Hi

You can follow here the chemical expectations concerning the oxidation state of iron and select the corresponding electronic configuration for Fe. Note, this setting concerns only the initial guess. The final (converged) state can be different and can also depend on the initial guess and the U value chosen.

Best

Matthias

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