[Pw_forum] band calculation

Paolo Giannozzi giannozz at democritos.it
Mon Apr 26 13:24:19 CEST 2010

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

Paolo Giannozzi, Democritos and University of Udine, Italy

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