Dear Ashkan,
Have you checked that you use the right k-point list in the band
structure calculation?
The K point seems to be wrong... The input file for the scf calculation
seems to be
correct even if you could probably use a smaller cutoff, which you
however need to check.
Regards
Thomas
P.S.: Please add your affiliation.
On 03/15/2016 07:09 AM, ashkan shekaari wrote:
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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--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: [email protected]
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