[Pw_forum] Which Fermi level is right?

Nkrumah-Buandoh George_Kofi gnkrumah at ictp.it
Mon Jul 16 18:57:20 CEST 2007


I am calculating the band structure and density of states for YVO4. First
I relaxed the atomic positions, and then used the relaxed positions of the
atoms for doing scf calculation, and then used the same relaxed atomic
positions for nscf calculation of the density of states. For the scf
calculation I used occupation='smearing', the fermi energy is 7.5440 eV.
For the density of states I used occupation='tetrahedra', and the Fermi
energy is 6.4196 eV

Why do the two different methods give two different results? Which of
these is the correct Fermi energy level?

George K Nkrumah-Buandoh
International Centre for Theoretical Physics, Trieste Italy & Department
of Physics, University of Ghana, Accra Ghana




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