[Pw_forum] Additional informations about XSpectra - Peaks, at negative energies?

2010-08-20 Thread Matteo Calandra
Dear Christian, indeed it is related to the cut_occ_states option. If this option is false you also see the occupied states at negative energies. This is very useful in many case. If now you want to cut the occupied states, simply rerun xspectra using the cut_occ_states=.true. option and the

[Pw_forum] Additional informations about XSpectra - Peaks at negative energies?

2010-08-19 Thread Cristian Degli Esposti Boschi
Thanks to Matteo Calandra for his answers. Regarding the Fermi level, I have now an additional question based on an example we are dealing with. With a preliminar run of XSpectra I see a Fermi energy of -0.259, so I use this value for ef_r in following calculations. If I include negative energies