Hi all, I am working on a system of 9atoms in a unit-cell having bandgap of 3.5eV; but I am considering the super-cell(4 unit-cells) then the bandgap is reduced by ~0.45eV for HSE06. The bandgaps are similar with GGA. Is it due to the exchnage-correlation contribution of the increased number of electrons in the system, as the code QE considers unit-cell and super-cell both a a single system? It's a bulk cubic system. I am facing similar problem with other systems also.
-- Vipul S. Ghemud Ph.D. student. Dept of Physics, SPPU, Ganeshkhind, Pune- 411007. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
