[Wien] generating dispersion over the full Brillouin zone
Anna Toth
totha at ifp.tuwien.ac.at
Mon Feb 13 20:21:03 CET 2012
Dear Prof. Blaha, dear WIEN2k Users,
I have 2 questions for you:
#1 It seems that in every WIEN2k output file, like case.qtl or
case.energy(so), only k-vectors in the "irreducible wedge"
of the Brillouin zone are generated. Is there a program/script
that generates the whole Brillouin zone together with the dispersion
out of these files? I would need this to be able to use openDX for
plotting derivatives of the dispersions on the Fermi surfaces in 3D.
#2 For 2D Fermi surface generation, I tried to use what's in section 8.20
(p. 157) in the userguide, and I get somewhat stuck at the last step.
I was not able to make out what is the data format in files fort.1?.
The file fort.11 has uneven number of lines in its 5 columns. There's only
2 numbers in its last line (instead of 5). What's the reason for this?
What are the columns?
Thank you for the answers in advance.
Best regards,
Anna Toth
More information about the Wien
mailing list