ashkan shekaari wrote: > > Dear all > Why I can not obtain the true band structure? > I mean I can not obtain the max of valence and min of conduction bands > at K. Why? > The band and scf.in <http://scf.in> are enclosed. > I use the path gamma-K-M-gamma and (2/3,1/3,0) for K. > Hi!
I am not sure but AFAIK band structure with direct gap at K-point is realized only at certain stacking of MoS2 sheets. In your input file only one sheet is described, so its stacking is determined by the space group. I suppose that in this case the best practice is to check that QE indeed found all symmetry operations (the number of Sym. Ops. is written in the beginning of output file -- at least it should be equal to the one you have in mind). Best regards, M. V. Kondrin (High Pressure Physics Institute RAS) > > Best Regards > Ashkan Shekaari > Independent Condensed-Matter Researcher / Programmer > Tehran, Iran > Tell: +98 933 459 7122 ; +98 921 346 7384 > Website: http://fizx.blogfa.com > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
