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
0-scf.in
Description: Binary data
011.ps
Description: PostScript document
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
