Still Bandstructure of Si in GW

Message

liu · #1 Post by **liu** » Fri Dec 07, 2012 10:19 am

Dear All,
I have succeeded in running the GW example of bulk silicon bandstructure, which is downloaded from http://cms.mpi.univie.ac.at/wiki/index. ... WANNIER90). I followed the guide on the website, but the final silicon bandgap is only 0.89 eV (much smaller than 1.12 eV). Bsides, I also runned the bandstructure of hexagonal boron nitride by myself, but the result is only about 5.67 eV. Has anyone also runned this example from website? Is it right? Thanks in advance.

INCAR---------------------------
## Step 1: default PBE
ISMEAR = 0
SIGMA = 0.05
GGA = PE
##

## Step 2: virtual orbitals
#ISMEAR = 0
#SIGMA = 0.05
#GGA = PE
#
#ALGO = Exact
#NBANDS = 64
#LOPTICS=.TRUE.
#NEDOS=2000
##

## Step 3: GW + WANNIER90
#ALGO = GW0 ; LSPECTRAL = .TRUE. ; NOMEGA = 50
#NBANDS=64
#LRPA = .FALSE.
#LWANNIER90=.TRUE.
##
-----------------------------------------

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
-------------------------------

KPOINTS------------------
4x4x4
0
G
4 4 4
0 0 0
-------------------

juhL · #2 Post by **juhL** » Mon Dec 10, 2012 11:01 am

i obtained an indirect band gap of 1.16 eV (G0W0 on PBE)

liu · #3 Post by **liu** » Mon Dec 10, 2012 4:24 pm

[quote="juhL"]i obtained an indirect band gap of 1.16 eV (G0W0 on PBE)[/quote]
Hi juhL, your input files are the same as the example, or not ? And did you use the wannier.90 for postprocessing ?

juhL · #4 Post by **juhL** » Tue Dec 11, 2012 3:38 pm

yes to both questions.