IrF4
##IrF4 class nodal chain metals (arXiv:1604.03112)
The full input file for Wannier_tools is shown in the end of this page.
The primitive cell lattice vectors are R1=(0.000000 4.739600 2.889150) R2=(4.882000 0.000000 2.889150) R3=(4.882000 4.739600 0.000000)
So if we want to calculate the (100) surface. The new primitive cell should set like this
SURFACE ! See Userguide for details
1 1 -1
0 1 -1
0 1 0
The input file for Wannier_tools:
&TB_FILE
Hrfile = IrF4_hr.dat
/
&CONTROL
BulkBand_calc = T
BulkFS_calc = F
BulkGap_cube_calc = T
BulkGap_plane_calc = T
SlabBand_calc = F
WireBand_calc = F
SlabSS_calc = T
SlabArc_calc = T
SlabSpintexture_calc = F
Wanniercenter_calc = F
BerryPhase_calc = F
BerryCurvature_calc = F
/
&SYSTEM
NSLAB = 10
NSLAB1= 4
NSLAB2= 4
NumOccupied = 10 ! NumOccupied
SOC = 1 ! soc
E_FERMI = 0.000 ! e-fermi
surf_onsite= 0.0 ! surf_onsite
/
&PARAMETERS
Eta_Arc = 0.001 ! infinite small value, like brodening
E_arc = 0.0 ! energy for calculate Fermi Arc
OmegaNum = 500 ! omega number
OmegaMin = -0.36 ! energy interval
OmegaMax = 0.26 ! energy interval
Nk1 = 200 ! number k points
Nk2 = 200 ! number k points
Nk3 = 200 ! number k points
NP = 1 ! number of principle layers
Gap_threshold = 0.010 ! threshold for GapCube output
/
LATTICE
Angstrom
0.000000 4.739600 2.889150
4.882000 0.000000 2.889150
4.882000 4.739600 0.000000
ATOM_POSITIONS
2
Direct
Ir -0.040000 -0.040000 0.040000
Ir 0.210000 0.210000 0.290000
PROJECTORS
5 5
Ir dxy dyz dzx dx2-y2 dz2
Ir dxy dyz dzx dx2-y2 dz2
SURFACE ! See doc for details
1 1 -1 ! Umatrix for new lattice xy
0 1 -1
0 1 0
KPATH_BULK ! k point path
5 ! number of k line
X 0.50000 0.00000 0.50000 G 0.00000 0.00000 0.00000
G 0.00000 0.00000 0.00000 Y 0.00000 -0.50000 -0.50000
Y 0.00000 -0.50000 -0.50000 Z 0.50000 -0.50000 0.00000
Z 0.50000 -0.50000 0.00000 G 0.00000 0.00000 0.00000
G 0.00000 0.00000 0.00000 L 0.50000 0.00000 0.00000
KPATH_SLAB
4 ! numker of k line for 2D case
X 0.5 0.0 G 0.0 0.0
G 0.0 0.0 M 0.5 0.5
M 0.5 0.5 Y 0.0 0.5
Y 0.0 0.5 G 0.0 0.0
KPLANE_SLAB
0.0 0.0 ! 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
!> kx-kz plane
KPLANE_BULK
0.00 0.00 0.00 ! Original point for 3D k plane
0.00 2.00 2.00 ! The first vector to define 3d k space plane
2.00 2.00 0.00 ! The second vector to define 3d k space plane
KCUBE_BULK
-0.50 -0.50 0.00 ! Original point for 3D k plane
0.00 2.00 2.00 ! The first vector to define 3d k space plane
1.00 0.00 1.00 ! The second vector to define 3d k space plane
1.00 1.00 0.00 ! The third vector to define 3d k cube
