Dear Ashkan,
using the k-path selection tool of XCrysDen I get the coordinates:
0.000000 0.000000 0.000000 Gamma
0.500000 0.000000 0.000000 M
0.666666 -0.333333 0.000000 K
0.000000 0.000000 0.000000 Gamma
so a possible input for QE could be:
K_POINTS crystal_b
4
0.000000 0.000000 0.000000 50
0.500000 0.000000 0.000000 37
0.666666 -0.333333 0.000000 75
0.000000 0.000000 0.000000 1
Regards
Thomas
On 03/15/2016 05:43 PM, ashkan shekaari wrote:
Dear Thomas,
Could you please tell me what is the true kpoint list on the path
gamma K M gamma?
I mean the coordinates of the points gamma, K, and M inn BZ.
•••••••••••••••••••••••••••••••••••••••
Best regards,
Ashkan Shekaari
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On Mar 15, 2016 1:48 PM, "Thomas Brumme" <[email protected]
<mailto:[email protected]>> wrote:
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] <mailto:[email protected]>
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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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