I have been using 8*8*8 for unit cell and 4*4*4 for supercell as my supercell is 2*2*2 unit cell.
> Dear Vipul, > how many k-points did you use for the cell and for the supercell > Best > Dario > On Thu, Nov 24, 2016 at 6:23 AM, Vipul Shivaji Ghemud < > [email protected]> wrote: > 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. > > -- 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
