VASP 计算能带

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