Dear kondrin Does it mean my calculation is wrong? 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 On Jun 10, 2015 2:01 PM, "MKondrin" <[email protected]> wrote:
> 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 >
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