Dear all
When I try to plot the band structure by following the manual,
Step (1) Do self-consistent calculation, setting ISMEAR = -5.
Here we can got one Fermi Energy.
Step(2) read the CHGCAR from self-consistent calculation, and do non-selfconsistent calculation, setting ISMEAR = 0, Linemode Kpoints.
Here we can got a different Fermi Energy.
My question is When I try to plot the bandstructure, which Fermi energy should I use.
Thanks
Zhicheng
Fermi energy in the Band structure calculation
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zhichengzhong
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Fermi energy in the Band structure calculation
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Fermi energy in the Band structure calculation
how much do the Fermi energies differ?
please note that
1) the Fermi energy is defined as the Kohn-Sham energy of the highest occupied state and you certainly have a different k-point set for the band-structure run.
2) in 3D-periodic systems, there is no well-defined 0-level of the energy
please plot the band structure with respect to the Fermi level obtained in that run
please note that
1) the Fermi energy is defined as the Kohn-Sham energy of the highest occupied state and you certainly have a different k-point set for the band-structure run.
2) in 3D-periodic systems, there is no well-defined 0-level of the energy
please plot the band structure with respect to the Fermi level obtained in that run
Last edited by admin on Tue Nov 03, 2009 4:23 pm, edited 1 time in total.