Bandstructure using GW correction

Queries about input and output files, running specific calculations, etc.


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rashmi
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Posts: 9
Joined: Mon Nov 23, 2009 6:49 am

Bandstructure using GW correction

#1 Post by rashmi » Mon May 16, 2011 3:34 pm

I have tried the script provided online for determining the bandstrusture using GW correction.But the result I got varies from what they have shown. The Script I used is as follows:
ISTART = 0
ISYM = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.1
LORBIT = 11
NSW = 200
IBRION = 2
ISIF = 3
EDIFF = 0.0001
EDIFFG = -0.01

KPOINTS file for the run is:

Monkhorst Pack
0
Gamma
4 4 4
0 0 0

POSCAR file is:

Si
5.38936000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
2
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000

The INCAR file was changed to

ISTART = 1
ICHARG = 2
EDIFF = 0.0001
EDIFFG = -0.01
ENCUT = 400
ENAUG = 800
LREAL = .FALSE.
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
IBRION = -1
LMAXMIX = 4
ISMEAR = 0
SIGMA = 0.1
NSIM = 4
IALGO = 48
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
ENCUTFOCK = 0
NKRED = 2
AEXX = 0.25

Then LOPTICS = .TRUE. and again the script was run
then ALGO = Damped

to

ALGO = GWo

and

ICHARG = 2

to

ICHARG = 11

and add:

NOMEGA = 50
ENCUTGW = 100
LORBIT = 11
now while running this the kpoints were changed to
k-points along high symmetry lines
20 ! 20 intersections
Line-mode
rec
0 0 0 ! gamma
0.5 0.0 0 ! X
0.5 0.0 0 ! X
0.5 0.5 0.0 ! M
0.5 0.5 0.0 ! M
0.0 0.0 0.0 ! gamma
0.0 0.0 0.0 ! gamma
0.5 0.5 0.0 ! M
0.5 0.5 0.0 ! M
0.5 0.5 0.5 ! R
0.5 0.5 0.5 ! R
0.0 0.0 0.0 ! gamma.
the image provide online shows lower energies.but when I run this script I get differrent energy that to at higher level.Can anyone please help me with this
Last edited by rashmi on Mon May 16, 2011 3:34 pm, edited 1 time in total.

rashmi
Newbie
Newbie
Posts: 9
Joined: Mon Nov 23, 2009 6:49 am

Bandstructure using GW correction

#2 Post by rashmi » Tue May 17, 2011 10:26 am

Please can anyone help me with the above stated problem
Last edited by rashmi on Tue May 17, 2011 10:26 am, edited 1 time in total.

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