[Wien] Can I calculate the velocity of electrons V(kx, ky, kz) by wien2k?
Bahram Abedi
abedi527 at gmail.com
Wed May 21 17:51:40 CEST 2008
Dear wien users,
Hello. As part of my thesis I need the electronic velocity of some bulk
metals in reciprocal space:
V(kx, ky, kz) = ?
I tried to differentiate the calculated band structure of Wien2k with
respect to " K" but I had the following problems:
1. I can't realize what the direction of each calculated band is.
2. I tried the Xcrysden and chose some directions for k_path
selections in the reciprocal and direct conventional cells, but I don't know
whether this is allowed or how many of such paths I should choose.
I also studied the Fortran files of BoltzTrap, which maybe uses the similar
calculations, but I could not find out how it does.
I will be very grateful if somebody guides me through this calculation of
velocity.
Bahram Abedi
Tarbiat Modares Univrsity, Tehran , Iran
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