Dear QE users I would like to use QE for calculating band gap with hybrid pseusopotentials approach.
after going from the discussions available at different sites, I have done the calculation in this way: vc-relax the system, did scf and then nscf followed by band structure calculation. My questions are, 1. How can I now extract the band gap from the file generated by bands.x? 2. in the scf and nscf output files, I can't see Fermi energy. How can I know about the Fermi energy? 3. The scf and nscf files contain, highest occupied and lowest occupied levels? what is meaning of this? does the highest occupied level mean Fermi energy? 4. does the difference of highest occupied and lowest occupied level correspond to band gap? your response would be highly appreciated Msaqlain Bilknet, Ankara. Turkey _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
