Si bandstructure: Difference between revisions

Revision as of 14:43, 8 June 2012

Description: Bandstructure for Si within DFT+HF

Mind: For PBE bandstructure refer to fcc Si DOS example.

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

Download

5_4_Si_bandstructure.tgz

To the list of examples or to the main page

@@ Line 1: / Line 1: @@
 Description: Bandstructure for Si within DFT+HF
+'''Mind''': For PBE bandstructure refer to [[Fcc Si DOS|fcc Si DOS example]].
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 *INCAR