[Wien] Orbital character at higher energy level above fermi

Santu Baidya santubaidya2009 at gmail.com
Tue Dec 15 17:03:44 CET 2015


Dear Wien2k users,

   I am trying to calculate orbital character of energy bands 10eV above
Fermi level under GGA approximation. Though I know GGA approx. can not give
me accurate bands at such high energy levels. I do not need very accurate
bands. Can anyone please tell me if somehow under GGA approx. I can get
band character at 10eV above Fermi level?
I increased the emax in case.in1 to include more bands and calculated
case.qtlup/dn. case.qtlup/dn contains band character only upto valence band
orbital, for example, d orbital.

So please suggest me some way .

Thanking you,

Santu Baidya
University of Duisburg-Essen
Germany
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