[Wien] Band gap calculation

Peeyush kumar kamlesh peeyush.physik.rku at gmail.com
Tue Dec 24 01:57:31 CET 2019


Hello Gavin Sir and Blaha Sir,
Thank you so much for the valuable information.
Yes, I used full convergence tests package for kpt convergence. And i did
not use run_kgenhf_lapw for scf calculations in this package. Also there is
no feature to run hf calculations. For bandstructure I a using k-mash of
(8x8x8) points.
Also I did not used shifted k-mash. i used the same to calculate
bandstructure.
But I am unable to understand that how can we check whether gamma point is
included in k-mesh or not?
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