shudong wang wrote: > I calculate the band structure of some materials,but I can not find the > Fermi-energy in the scf.out file?Where is it?
it is where it should be: printed in the output. If it is not there, you did not specify the data (i.e. gaussian smearing) that allow to calculate a sensible Fermi energy. In that case, the code prints the top of the valence band (or the HOMO) and the bottom of the conduction band (or the LUMO). If it doesn't, you haven't specified the number of bands to be calculated and the code calculates occupied bands only P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
