[Wannier] SCDM-k method and centering of WFs

[Marco Marino]

Dear Wannier90 group,

I am working with NiO and Cr2O3 bulk systems, in their antiferromagnetic phase. Using the SCDM-k method and considering only the valence bands (from a DFT collinear calculation), I obtain WFs sufficiently localized (apart from a few WFs totally delocalized (3 with respect to 138 wannier functions), which reproduce quite well the electronic band structure (apart from those few bands associated with the totally delocalized WFs).

The problem is that these WFs are not completely centered on the atoms. How can I center my WFs? How can I decompose my WFs into angular components, in order to be able to do a wannier calculation with the projectors so obtained? Moreover, how can I solve the problem of the few delocalized WFs (removing them makes the results worse)?

thank you for your willingness,
best regards,
marco marino 

phd student 

University of Milan



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