[Wien] Correct way of band structure calculations for exact exchange

Yurko Natanzon yurko.natanzon at gmail.com
Wed Sep 3 13:55:08 CEST 2008


Dear wien2k users,
Could you guide me what is the correct way of calculating band
structure for exact exchange/hybrid functionals?
I've tried the following:
1. x lapw1 -band -up -orb
and
2. x lapw1 -band -up

Of course, the results were completely different. Also, if the second
variant is correct (it seems so) then when do I use the -orb switch
for calculation of band structure. Only for LDA+U?

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com


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