Hi Artem,
could you please reshape the question? Perhaps using examples of your
output? Did you try to use eigenvalues to "connect" eigenstates before
and after unfolding?
Thank you
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On 2020-04-30 9:35 p.m., Artem Tarasov wrote:
Dear all,
Now I'm looking for the way of matching unfolded bands produced by the
fold2bloch with the information about characters of different atoms in
band structure, which is contained in the .qtl file after completion of
the "lapw2 -qtl" procedure.
Can I find out the links that exist between k-points in the initial
supercell and the list of k-points of the 1x1 unit cell created by
fold2bloch?
Thanks for help.
Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
Saint Petersburg State University.
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