DFT+U Anisotropic or SphericalSymmetric

[Cyrille]

Dear all

I have noticed a strange behaviour of the DFT+U with the "Anisotropic" option.
I am performing DFT+U calculation on a MOF (metal-organic framework) and when using the Anisotropic implementation the band structure looks totally weird while everything looks "nice" with the SphericalSymmetric implementation.
I have the feeling that there is something going wrong with Anisotropic implementation of DFT+U.

I have attached my python input.

Thanks in advance

Cyrille

[Daniele Stradi]

Hi Cyrille,

I will check it in detail, but it might be related to how the shells are filled in the Anysotropic method, check the description in the manual:
https://docs.quantumwise.com/manuals/ATKDFT.html#sect2-atkdft-hubbardu

Daniele