fixed a bug in sigma_OHE.f90 iband->ib

examples/Bi2Se3/input.dat

@@ -34,15 +34,16 @@ SURFACE            ! See doc for details
 
 !> bulk band structure calculation flag
 &CONTROL
+SlabBandWaveFunc_calc = T
 BulkBand_calc         = F
 BulkBand_points_calc  = F
 BulkFS_calc           = F
 BulkGap_cube_calc     = F
 BulkGap_plane_calc    = F
-SlabBand_calc         = F
-WireBand_calc         = T
-SlabSS_calc           = T
-SlabArc_calc          = T
+SlabBand_calc         = T
+WireBand_calc         = F
+SlabSS_calc           = F
+SlabArc_calc          = F
 Z2_3D_calc            = F
 SlabSpintexture_calc  = F
 Wanniercenter_calc    = F
@@ -115,6 +116,15 @@ Direct
 0.0  0.5  0.0
 0.0  0.0  0.5
 
+SINGLEKPOINT_2D
+Direct 
+0.0 0.0
+
+SELECTED_BANDS
+4  ! number of selected bands
+179 180 181 182 ! band indices
+
+
 WANNIER_CENTRES     ! copy from wannier90.wout
 Cartesian
  -0.000040  -1.194745   6.638646 

examples/Bi2Se3/wt.in

@@ -1,6 +1,7 @@
 &TB_FILE
 Hrfile = 'wannier90_hr.dat'      
 Package = 'VASP'             ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx'
+!Particle = 'Electron'
 /
 
 LATTICE
@@ -26,49 +27,50 @@ Se px py pz
 Se px py pz
 Se px py pz
 
-SURFACE            ! Specify surface with two vectors, see doc
+SURFACE            ! See doc for details
  1  0  0
  0  1  0
 
 
 !> bulk band structure calculation flag
 &CONTROL
-BulkBand_calc            = F
-BulkBand_points_calc     = F
-DOS_calc                 = F
-SlabBand_calc            = F
-SlabBandWaveFunc_calc    = F
-SlabBand_plane_calc      = F
-WireBand_calc            = F
-SlabSS_calc              = T
-SlabArc_calc             = F
-SlabQPI_calc             = F
-Z2_3D_calc               = F
-SlabSpintexture_calc     = F
-Wanniercenter_calc       = F
+SlabBandWaveFunc_calc = T
+BulkBand_calc         = F
+BulkBand_points_calc  = F
+BulkFS_calc           = F
+BulkGap_cube_calc     = F
+BulkGap_plane_calc    = F
+SlabBand_calc         = T
+WireBand_calc         = F
+SlabSS_calc           = F
+SlabArc_calc          = F
+Z2_3D_calc            = F
+SlabSpintexture_calc  = F
+Wanniercenter_calc    = F
 /
 
 &SYSTEM
-NSLAB = 4               ! for thin film system
-NSLAB1= 2               ! nanowire system 
-NSLAB2= 2               ! nanowire system 
+NSLAB = 10              ! for thin film system
+NSLAB1= 4               ! nanowire system 
+NSLAB2= 4               ! nanowire system 
 NumOccupied = 18        ! NumOccupied
 SOC = 1                 ! soc
-E_FERMI = 4.4195        ! e-fermi, a global shift of the energy levels
+E_FERMI = 4.4195        ! e-fermi
+Bx= 0, By= 0, Bz= 0     ! Bx By Bz
 surf_onsite= 0.0        ! surf_onsite
 /
 
 &PARAMETERS
 Eta_Arc = 0.001     ! infinite small value, like brodening 
-E_arc = 0.0         ! energy level for contour plot of spectrum
-OmegaNum = 400      ! omega number       
+E_arc = 0.0         ! energy for calculate Fermi Arc
+OmegaNum = 300      ! omega number       
 OmegaMin = -0.6     ! energy interval
 OmegaMax =  0.5     ! energy interval
-Nk1 = 81           ! number k points  odd number would be better
-Nk2 = 40            ! number k points  odd number would be better
-Nk3 = 2             ! number k points  odd number would be better
-NP = 1              ! number of principle layers
-Gap_threshold = 0.01 ! threshold for FindNodes_calc output
+Nk1 =200            ! number k points  odd number would be better
+Nk2 = 60            ! number k points  odd number would be better
+Nk3 = 6             ! number k points  odd number would be better
+NP = 2              ! number of principle layers
+Gap_threshold = 1.0 ! threshold for GapCube output
 /
 
 KPATH_BULK            ! k point path
@@ -81,7 +83,6 @@ G 0.00000 0.00000 0.0000 L 0.50000 0.00000 0.0000
 KPATH_SLAB
 2        ! numker of k line for 2D case
 K 0.33 0.67 G 0.0 0.0  ! k path for 2D case
-G 0.0 0.0 M -0.33 -0.67
 G 0.0 0.0 M 0.5 0.5
 
 KPLANE_SLAB
@@ -101,6 +102,29 @@ KCUBE_BULK
  0.00  1.00  0.00   ! The second vector to define 3d k space plane
  0.00  0.00  1.00   ! The third vector to define 3d k cube
 
+
+EFFECTIVE_MASS      ! optional
+2                   ! The i'th band to be calculated
+0.01                ! k step in unit of (1/Angstrom)
+0.0 0.0 0.0         ! k point where the effective mass calculated.
+
+KPOINTS_3D
+4 
+Direct
+0.0  0.0  0.0
+0.5  0.0  0.0
+0.0  0.5  0.0
+0.0  0.0  0.5
+
+SINGLEKPOINT_2D
+Direct 
+0.0 0.0
+
+SELECTED_BANDS
+4  ! number of selected bands
+179 180 181 182 ! band indices
+
+
 WANNIER_CENTRES     ! copy from wannier90.wout
 Cartesian
  -0.000040  -1.194745   6.638646 

src/readinput.f90

@@ -2638,7 +2638,7 @@ subroutine readinput
       write(stdout, '(8f10.5)') "It should be like this:"
       write(stdout, '(8f10.5)') "SINGLEKPOINT_2D"
       write(stdout, '(8f10.5)') "Direct"
-      write(stdout, '(8f10.5)') "0.0  0.0  0.0"
+      write(stdout, '(8f10.5)') "0.0  0.0"
    endif
 
    !> print out the single kpoint positions