GW bandstructure plotting
Posted: Tue May 03, 2011 8:21 am
hello everyone, I used the following input found online. But there are always some problems about kpoints.
Is there anyone know what's the problems?
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
POTCAR file is supplied with VASP 5.2, remember to use paw pseudopotentials so that in the band structure calculation the Wigner-Seitz radius for Si need not be directly specified in INCAR.
After this run completes you are ready to perform the HF-type (HSE06) calculation. Change the INCAR file 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
Keep the other files constant for this run (e.g. KPOINTS, POSCAR, POTCAR need not be changed).
Once this run has completed, add to the bottom of the INCAR file from the HSE06 calculation:
LOPTICS = .TRUE.
This step calculates the dielectric matrix
Once this run has completed, change
ALGO = Damped
to
ALGO = GWo
and
ICHARG = 2
to
ICHARG = 11
and add:
NOMEGA = 50
ENCUTGW = 100
LORBIT = 11
and change the KPOINTS file 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
Is there anyone know what's the problems?
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
POTCAR file is supplied with VASP 5.2, remember to use paw pseudopotentials so that in the band structure calculation the Wigner-Seitz radius for Si need not be directly specified in INCAR.
After this run completes you are ready to perform the HF-type (HSE06) calculation. Change the INCAR file 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
Keep the other files constant for this run (e.g. KPOINTS, POSCAR, POTCAR need not be changed).
Once this run has completed, add to the bottom of the INCAR file from the HSE06 calculation:
LOPTICS = .TRUE.
This step calculates the dielectric matrix
Once this run has completed, change
ALGO = Damped
to
ALGO = GWo
and
ICHARG = 2
to
ICHARG = 11
and add:
NOMEGA = 50
ENCUTGW = 100
LORBIT = 11
and change the KPOINTS file 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