Dear Thomas, Thank you so much for doing me the favor. ••••••••••••••••••••••••••••••••••••••• Best regards, Ashkan Shekaari ••••••••••••••••••••••••••••••••••••••• On Mar 15, 2016 8:25 PM, "Thomas Brumme" <[email protected]> wrote:
> 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 > ••••••••••••••••••••••••••••••••••••••• > 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 >> > > > _______________________________________________ > 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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