> 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?
Dear Vipul, if you don't do a nscf/band calculation, you will get the band structure on the points of the regular grid you used for the scf calculation. This can be enough for computing the band gap, but won't make a nice plot. kind regards > 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). -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
