Dear Ashkan,
PLEASE add your affiliation in all your posts, like was asked by
Thomas: this is part of the protocol for posting at the QE forum.
All the bands normally have a zero gradient when hitting the
high-symmetry points in the Brillouin zone; this is not the case at any of
your k points except \overline{Gamma}.
Depending on the convention and units, the definition of some of the
points can vary; usually they are M = ( 1/2, 0, 0 ) and K = ( 1/3 1/3 0 )
in units of the reci-procal lattice vectors.
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Tue, 15 Mar 2016, 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.
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Best regards,
Ashkan Shekaari
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On Mar 15, 2016 1:48 PM, "Thomas Brumme" <[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]
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