Hi all, I wanted to do bandstructure calculation with HSE06. Is it necessary to do nscf (calculation = bands), and then move on to bands.in and plotband.in.
Or, as we do in case of DOS i.e. nscf is not needed if we add hybrid to our calculation, we can directly run dos; do we move to bands.in directly after scf with hybrid? Because hybrid flags are not compatible with NSCF, there is a huge difference in the energy levels also for scf (with HSE06) and nscf (without HSE06). -- 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
