Task

Calculation of the static and frequency dependent dielectric properties of SiC.

Static dielectric properties

Density functional perturbation theory

Let us start with the calculation of the static dielectric properties. The most convenient way to determine the Born effective charges, dielectric-, piezoelectric tensors is by means of density functional perturbation theory (LEPSILON=.TRUE.).

- INCAR (see INCAR.LEPSILON)

ISMEAR =  0
SIGMA  =  0.01
EDIFF  = 1.E-8
   
## to get the Born effective charges
## and the macroscopic dielectric tensor
LEPSILON = .TRUE.
    
#LRPA = .TRUE.
#LPEAD = .TRUE.
   
## to get the ionic contribution
## to the macroscopic dielectric tensor
#IBRION = 8
   
## As an alternative to LEPSILON
 
 = .TRUE.
## you might try the following:
#LCALCEPS = .TRUE.
   
## and:
#IBRION = 6
#NFREE = 2