[Pw_forum] Fermi energy in 'scf' and 'nscf'

Guoying Gao gaoguoying at gmail.com
Wed Aug 13 03:47:20 CEST 2008


Dear PW users,

           I performed a electronic band structure calculation with
"m-p" smearing using Quantum-ESPRESSO code. At the end of 'scf and
'nscf' calculations, both gave Fermi energy. However, they are not the
same.

            some parameters in the input file:

            scf:           k-mesh grids   10*10*10  (282kpoints in
*.scf.out file)
          nscf:           we give 121 kpoints along high symmetry direction

         What I want to know is: why the two Fermi energy is
different,  if we want to plot energy band structure which Fermi
energy should we use, why?
         Any suggestions will be welcomed.

Best wishes!

Guoying

National Lab of Superhard Materials
Jilin Univ.
P.R.China


More information about the Pw_forum mailing list