Hi all, I am calculating band structure and fermi surfaces for a narrow-gap semiconductor using LDA, full relativistic, NC PPs. When I plot band structure I see a band gap of about 0.04eV, but When I want to plot Fermi Surfaces using Xcrysden, I saw some overlap between Valance and Conduction band, there is some contribution from valance bands at Fermi level.
Could you please guide me what is the problem with that? I follow the instruction in example02 for plotting Fermi surfaces for my optimized parameters and atomic positions: First a SCF calculation, Then a non-SCF (calculation: nscf, dense grid without any shift and tetrahedral method) and then post-processing with fs.x. Thank you so much! Best, Shima _______________________________________________ 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
