计算边缘态

和计算Wilson loop一样，准备好wannier计算后的wannier90_hr.dat, wt.in,运行以下命令：
nohup wt.x &
wt.in文件如下：

&TB_FILE
Hrfile = 'wannier90_hr.dat'
Package = 'VASP'
/

&CONTROL
SlabSS_calc           = T
/

&SYSTEM
SOC = 1                 ! soc
NumOccupied = 24        ! Number of occupied Wannier bands
E_FERMI = -3.8234       ! e-fermi
/

&PARAMETERS
Eta_Arc = 0.001     ! infinite small value, like brodening
E_arc =-0.05        ! energy for calculate Fermi Arc
OmegaMin = -0.2     ! energy interval
OmegaMax =  0.2     ! energy interval
OmegaNum = 801      ! omega number
Nk1 = 101           ! number k points  odd number would be better
Nk2 = 101           ! number k points  odd number would be better
Np  = 2             ! number k points  odd number would be better
/

MILLER_INDICES
1 0 0

!SURFACE            ! See doc for details
 0  1  0
 0  0  1
 1  0  0

KPATH_SLAB
2        ! numker of k line for 2D case
X  0.5  0.0 G  0.0  0.0  ! k path for 2D case
G  0.0  0.0 X  0.5  0.0

KPLANE_SLAB
-0.5 -0.5      ! Original point for 2D k plane
 1.0  0.0      ! The first vector to define 2D k plane
 0.0  1.0      ! The second vector to define 2D k plane  for arc plots
 

LATTICE
Angstrom
     4.1960747270310463    0.2582250830477404    0.0000000000000000
    -1.8744078817023773    3.7630198512971482    0.0000000000000000
     0.0000000000000000    0.0000000000000000   20.0000000000000000

ATOM_POSITIONS
4                              ! number of atoms for projectors
Direct                          ! Direct or Cartisen coordinate
Sb  0.3339682286449707  0.6650317843550384  0.5413060536727565
Sb  0.6650317843550286  0.3339682286449621  0.4586939463272437
F   0.4953343945142382  0.5036656184857289  0.3792253454505144
F   0.5036656184857613  0.4953343945142714  0.6207746245494831

PROJECTORS
9 9 9 9       ! number of projectors
Cr s px py pz dxy dyz dxz dx2 dz2
Cr s px py pz dxy dyz dxz dx2 dz2
Cr s px py pz dxy dyz dxz dx2 dz2
Cr s px py pz dxy dyz dxz dx2 dz2
O  s px py pz
O  s px py pz
O  s px py pz
O  s px py pz