首先静态电子自洽
SYSTEM = TiSe2
#Startparameter for this run:
PREC = Accurate
ISTART = 0
ICHARG = 2
NCORE = 4
KPAR = 4
#Ionic Relaxation
# SYMPREC = 1.0E-2
IBRION = -1
ISIF = 2
NSW = 0
EDIFFG = -1.0E-2
POTIM=0.25
IVDW=1
# LVDW_EWALD =.TRUE.
# NWRITE = 0
#Electronic Relaxation
EDIFF = 1.0E-5
ENCUT = 520
# ENAUG = 1000
# NELM = 200
# NGXF= 300
# NGYF= 300
# NGZF= 600
# IALGO=48
#DOS related values
ISMEAR = 0
SIGMA = 0.02
#Writing items
# LWAVE = .FALSE.
LCHARG = .TRUE.
LVTOT = .FALSE.
ADDGRID=.FALSE.
# LREAL = Auto
KPOINTS
Automatic mesh
0 ! number of k-points = 0 -> automatic generation scheme
Auto ! fully automatic
30 ! length (R_k)
然后新建文件夹，复制WAVECAR和CHGCAR
输入文件
SYSTEM = TiSe2
#Startparameter for this run:
PREC = Accurate
ISTART = 1
ICHARG = 11
LORBIT = 10
NCORE = 4
#Ionic Relaxation
# SYMPREC = 1.0E-2
IBRION = -1
ISIF = 2
NSW = 0
EDIFFG = -1.0E-2
POTIM=0.25
IVDW=1
# LVDW_EWALD =.TRUE.
# NWRITE = 0
#Electronic Relaxation
EDIFF = 1.0E-5
ENCUT = 520
# ENAUG = 1000
# NELM = 200
# NGXF= 300
# NGYF= 300
# NGZF= 600
# IALGO=48
#DOS related values
ISMEAR = 0
SIGMA = 0.02
#Writing items
LWAVE = .FALSE.
LCHARG = .TRUE.
LVTOT = .FALSE.
ADDGRID=.FALSE.
# LREAL = Auto
KPOINTS可以用vaspkit生成
Monkhorst-Pack
40
Line mode
Rec
0.0 0.0 0.5 # A
0.0 0.0 0.0 # G
0.0 0.0 0.0 # G
0.5 0.0 0.0 # M
0.5 0.0 0.0 # M
0.5 0.0 0.5 # L
vaspkit 211 然后画REFORMATTED_BAND.dat
