Hi, I am trying to do bands and dos calculation on BN- sheet. Literature reported value of band gap is b/w 4.5 and 6 ev and classified as insulator. My question is this - for dos calculation during nscf calculations do I take occupation as tetrahedra or nothing? Thanks in advance.
-- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
