[Wien] Using fold2Bloch for the path perpendicular to G-K

Артем Тарасов artem.tarasov at spbu.ru
Thu Sep 26 16:31:41 CEST 2019


Dear Oleg,
thank you very much for your reply.

Actually I have already made some quick fixes in the script of your utility for folding a k-path 
to use it with Wien2k. I successfully applied it for unfolding the GKM path, but I cannot
use it for non-symmetric paths. When I choose the path: [-4/3; 2/3; 1/2] – [-1/3; 2/3;1/2] – [2/3;2/3;1/2]
in fold.m and use obtained k-points for forming .klist_band, ubs_dots.m cannot find any k-points on
this path in the final .f2b file. What can I do wrong?

Best regards,
Artem.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190926/0089ea7e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fold_red.m
Type: application/octet-stream
Size: 2449 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190926/0089ea7e/attachment.obj>


More information about the Wien mailing list