Resent from Oleg Rubel:
Dear Asif,
I reproduced your problem. It happens during plotting and related to the
way a distance is calculated between a segment in k space and a point.
The GitHub now contains an updated version of plotting scripts
(https://github.com/rubel75/fold2Bloch-Wien2k/tree/master/Utils).
There is _no_ need to recompile fold2bloch or redo WIEN2k calculation.
Enclosed is the unfolded band structure of 2H-WS2 (2x2x2 supercell) vs
WIEN2k primitive cell to verify that it works.
Thank you for the bug report!
Best regards
Oleg
Am 11.01.2022 um 17:53 schrieb Asif Ali:
Dear Sir,
Thankyou for your response. Yes, I am working with WS2 and similar
systems. At the moment, I was doing LDA calculation and I plan to do
LDA+SO calculations.
Regards
Asif
--
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Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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