Bandstructure using GW correction
Posted: 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
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