[Pw_forum] Species wise resolution of band structure

[Aditya Putatunda]

Dear all,

I am interested in examining the band crossings in BiFeO3 and observe the
effects of SOC on the same. But the band-structure I obtained seems too
complicated to analyse the effects I expect.

Although pdos helps a bit, but it's not accurate enough to understand the
splittings/crossings/mixings across the k-point path. Can someone explain
me if there is any method in espresso (or maybe otherwise) to break down
the band structure into species and/or orbital contributions calculated
band-index wise?


It will be a great help. Here are the two structures calculated on
simplified structure (with GGA and GGA+SOC respectively in the same 8-15ev
energy range and dashed line representing the Fermi level).


Thanks in advance,
-Aditya Putatunda
5th year Int. MSc student,
National Institute of Science Education and Research, Bhubaneswar,
India
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