GaAs example

冰海里的一条鱼

Small bulk
INCAR
System=bulk-GaAs
DOS related values
ISMEAR=-5
Electronic minimisation
ENCUT=215 ! EMax for Ga
!ENAUG=335.0
KPOINTS
Monkhorst Pack
0
Monkhorst Pack
11 11 11
0 0 0
Supercell
INCAR
!ISPIN=2
DOS related values
ISMEAR=0
SIGMA=0.05
Electronic minimisation
NELECT=585 !chg 0 (neutral 585)
NSW=30
IBRION=2
NELMIN = 4
EDIFF = 1E-4
EDIFFG = -0.05
ENCUT = 262 ! ENMIN for N
LREAL = .TRUE.
KPOINTS
Monkhorst Pack
0
Monkhorst Pack
2 2 2
0 0 0



VIBRATION
INCAR
System=ZnO-bulkWZ64
DOS related values
ISMEAR=0
SIGMA=0.05
!NSW=40
!IBRION=2
IBRION=5
NELMIN = 4
EDIFF = 1E-6
EDIFFG = -0.000001
!ENCUT = 210 ! EMAX for Zn and use
for o_soft
ENCUT = 300 ! EMIN Oxygen
!ENCUT = 400 ! EMIN Oxygen
LREAL=.TRUE.
KPOINTS
Monkhorst Pack
0
Monkhorst Pack
2 2 2
0 0 0

DENSITY OF STATE
INCAR
System=ZnO-bulkWZ64
DOS related values
ISMEAR=0
SIGMA=0.05
NELECT=8 !chg 1- (neutral 7)
!NSW=0
IBRION=-1
NELMIN = 4
EDIFF = 1E-6
EDIFFG = -0.01
RWIGS=1.111
NBANDS=700
!ENCUT = 210 ! EMAX for Zn and use
for o_soft
ENCUT = 230 ! EMIN Oxygen
!ENCUT = 400 ! EMIN Oxygen
LREAL=.TRUE.
NEB
INCAR
IMAGES = 4
POTIM = 0.05
SPRING = -5
IBRION = 1

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