[Pw_forum] MoS2 band

ashkan shekaari shekaari at gmail.com
Tue Mar 15 07:09:19 CET 2016


Dear all,

I was trying to calculate the band structure of monolayer MoS2 according to
the input file below. Although the resulted band structure had a band gap
of about 1.9 eV, it didn't illustrate a direct type band gap at K high
symmetry point in Brillouin zone. I was wondering if something is wrong
with the input file?

-- 
Thanks in advance,
Ashkan Shekaari
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