Fermi energy in the Band structure calculation
Posted: Mon Nov 02, 2009 3:05 pm
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
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