Si bandstructure

Description: Bandstructure for Si within DFT+HF

INCAR

## Do a HSE hybrid functional banstructure
## calculation with (i) the KPOINTS.HSE.G-X file
## and (2) using VASP2WANNIER90
## Better first preconverge with DFT and then
## restart with the settings below!

## Default       
ISMEAR =  0
SIGMA  =  0.01
GGA    = PE

## HSE
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.

##VASP2WANNIER
#LWANNIER90=.TRUE.

KPOINTS

POSCAR

system Si
5.430
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
2
cart
0.00 0.00 0.00
0.25 0.25 0.25

script to extract G-eigenvalues and calculate the bandgap

Download

5_4_Si_bandstructure.tgz

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