Dear Experts,
I am currently working on calculating the fat-band structure of my system and would like to analyze the electronic states around the Fermi level. In particular, I am interested in identifying which Ni (d) orbitals overlap with Sn (p) orbitals for both spin-up and spin-down channels.
I would also like to know whether it is possible to estimate the percentage contribution of each orbital character from the fat-band analysis.
For reference, I am using the following code:
# -------------------------------------------------------------
# Fat-band structure
# -------------------------------------------------------------
fat_bandstructure = FatBandstructure(
configuration=configuration,
route=['G', 'Z'],
points_per_segment=20,
bands_above_fermi_level=All,
projections=ProjectionGenerator(
atoms=ElementsProjection,
l_quantum_numbers=True,
spin=UpDownProjection,
),
)
nlsave('fat-bs.hdf5', fat_bandstructure)
I would appreciate any guidance or suggestions on how to extract and interpret this information.
