[Wannier] Wannier90 calculation for a1g or egPi orbitals with local coordianates and band matching

Santu Baidya santubaidya2009 at gmail.com
Thu Jul 16 15:01:52 CEST 2015


Dear Wannier90 users and developers,

   I am using wannier90 code with wien2k for calculating wannier orbitals
corresponding to four bands crossing Fermi level. These four bands come
from d orbitals of two ions in the cell. By doing charge density
calculation it is confirmed that four bands belong to egPi band. When I
plotted wannier functions I do not see orbital shape of egPi orbital.
However I see dz2 and dx2-y2 orbital which were given as input to the
case.win file.
I would like to know if wannier90 capable of showing a1g or egPi type
orbitals combination of dxy, dxz, dyz orbitals.

My second concern is band matching. For simple structure like SrVO3 band
matching is reasonable. But for complex structure even where four bands are
separated from other bands wannier90 bands do not match reasonably with
total band. Please tell me what should I do in this case.

Is it possible to give local coordiantes for band plotting using wannier90?

I look forward to receive your reply.

Thanking you and with regards,

Santu Baidya
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