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 ••••••••••••••••••••••••••••••••••••••• 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 > > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > -- > 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] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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