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@quanshengwu
quanshengwu committed Jun 24, 2024
1 parent 2a7ede0 commit afa4ef7
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Showing 6 changed files with 44 additions and 73 deletions.
5 changes: 0 additions & 5 deletions examples/BHZ-model/wt.in
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Expand Up @@ -62,11 +62,6 @@ KPATH_BULK ! k point path
X 0.50000 0.00000 0.00000 G 0.00000 0.00000 0.00000
G 0.00000 0.00000 0.00000 Y 0.00000 0.50000 0.50000

KPLANE_BULK
0 0 0
1 0 0
0 0.5 0

KCUBE_BULK
-0.50 -0.50 -0.50 ! Original point for 3D k plane
1.00 0.00 0.00 ! The first vector to define 3d k space plane
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79 changes: 27 additions & 52 deletions examples/Bi2Se3/wt.in
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@@ -1,6 +1,5 @@
&TB_FILE
Hrfile = 'wannier90_hr.dat'
!Hrfile = 'wannier90_hr.dat_nsymm12'
Package = 'VASP' ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx'
/

Expand All @@ -27,45 +26,42 @@ Se pz px py
Se pz px py
Se pz px py

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


!> bulk band structure calculation flag
&CONTROL
SlabBandWaveFunc_calc = F
BulkBand_calc = F
BulkBand_calc = T
Dos_calc = F
BulkBand_points_calc = F
SlabBand_calc = F
WireBand_calc = F
SlabSS_calc = F
SlabArc_calc = F
Z2_3D_calc = F
SlabSpintexture_calc = T
Wanniercenter_calc = F
SHC_calc = F
SlabSS_calc = T
/

&SYSTEM
NSLAB = 20 ! for thin film system
NSLAB1= 4 ! nanowire system
NSLAB2= 4 ! nanowire system
NumOccupied = 18 ! NumOccupied
SOC = 1 ! soc
E_FERMI = 4.4195 ! e-fermi
/

! get projected bands onto different orbitals, here we only consider orbital and omit the spin freedom
SELECTED_WANNIERORBITALS
2
1-6 ! Bi
7-15 ! Se

TopAtoms
2
1 2

BottomAtoms
2
1 2

&PARAMETERS
Fermi_broadening = 0.0010 ! infinite small value, like brodening
E_arc = 0.0 ! energy for calculate Fermi Arc
OmegaNum = 300 ! omega number
OmegaMin = -1.0 ! energy interval
OmegaMax = 1.0 ! energy interval
Nk1 = 41 ! number k points odd number would be better
Nk2 = 41 ! number k points odd number would be better
Nk3 = 21 ! number k points odd number would be better
NP = 1 ! number of principle layers
Nk3 = 41 ! number k points odd number would be better
OmegaNum= 101 ! for DOS
OmegaMin= -1 ! in eV
OmegaMax= 1 ! in eV
Np=1
/

KPATH_BULK ! k point path
Expand All @@ -80,28 +76,6 @@ KPATH_SLAB
K 0.33 0.67 G 0.0 0.0 ! k path for 2D case
G 0.0 0.0 M 0.5 0.5

KPLANE_SLAB
-0.1 -0.1 ! Original point for 2D k plane
0.2 0.0 ! The first vector to define 2D k plane
0.0 0.2 ! The second vector to define 2D k plane for arc plots

KPLANE_BULK
0.00 0.00 0.50 ! Original point for 3D k plane
1.00 0.00 0.00 ! The first vector to define 3d k space plane
0.00 0.50 0.00 ! The second vector to define 3d k space plane


KCUBE_BULK
0.00 0.00 0.00 ! Original point for 3D k plane
1.00 0.00 0.00 ! The first vector to define 3d k space plane
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
Expand All @@ -111,10 +85,11 @@ Direct
0.0 0.5 0.0
0.0 0.0 0.5

SINGLEKPOINT_2D
Direct
0.0 0.0

KCUBE_BULK
0 0 0
1 0 0
0 1 0
0 0 1

WANNIER_CENTRES ! copy from wannier90.wout
Cartesian
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14 changes: 7 additions & 7 deletions examples/WC/wt.in
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Expand Up @@ -30,18 +30,18 @@ SURFACE ! See doc for details (100) surface
&CONTROL
!> bulk band structure calculation flag
BulkBand_calc = F
FindNodes_calc = F
FindNodes_calc = T
BulkFS_calc = F
BulkFS_plane_calc = T
BulkFS_plane_calc = F
BulkGap_cube_calc = F
BulkGap_plane_calc = F
SlabBand_calc = F
WireBand_calc = F
SlabSS_calc = T
SlabSS_calc = F
SlabArc_calc = F
SlabSpintexture_calc = F
Wanniercenter_calc = F
BerryPhase_calc = T
BerryPhase_calc = F
BerryCurvature_calc = F
EffectiveMass_calc = F
Translate_to_WS_calc = F
Expand All @@ -64,9 +64,9 @@ E_arc = 0.0 ! energy for calculate Fermi Arc
OmegaNum = 200 ! omega number
OmegaMin = -0.6 ! energy interval
OmegaMax = 0.5 ! energy interval
Nk1 = 21 ! number k points
Nk2 = 21 ! number k points
Nk3 = 21 ! number k points
Nk1 = 6 ! number k points
Nk2 = 6 ! number k points
Nk3 = 6 ! number k points
NP = 2 ! number of principle layers
Gap_threshold = 0.01 ! threshold for GapCube output
/
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17 changes: 9 additions & 8 deletions examples/WSe2-1Tp/wt.in
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Expand Up @@ -7,22 +7,24 @@ Package = 'VASP'
!> bulk band structure calculation flag
&CONTROL
BulkBand_calc = T
SlabBand_calc = T
SlabBand_calc = F
JDos_calc = F
Dos_calc = F
SlabSS_calc = T
wanniercenter_calc = T
wanniercenter_calc = F
/

&SYSTEM
NSLAB = 10
NumOccupied = 28 ! NumOccupied
NSLAB = 16
NumOccupied = 36 ! NumOccupied
SOC = 1 ! soc
E_FERMI = -2.9600 ! e-fermi
/

&PARAMETERS
OmegaNum = 301 ! omega number
OmegaMin = -1.0 ! energy interval
OmegaMax = 0.5 ! energy interval
OmegaMin = 3.0 ! energy interval
OmegaMax = 3.8 ! energy interval
Nk1 = 61 ! number k points
Nk2 = 101 ! number k points
NP = 2 ! number of principle layers
Expand Down Expand Up @@ -54,9 +56,8 @@ Se pz px py
Se pz px py

SURFACE
0 1 0
-2 1 0
0 0 1
1 0 0

KPATH_BULK ! k point path
4 ! number of k line only for bulk band
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2 changes: 1 addition & 1 deletion src/readinput.f90
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Expand Up @@ -4845,7 +4845,7 @@ subroutine build_map_supercell_primitivecell
pos_direct_pc_all(:, ia)= pos_direct_pc
enddo

tol = 0.10d0 ! tolrence is tol*(lattice constant)
tol = 0.05d0 ! tolrence is tol*(lattice constant)
!> remove the identity positions
call eliminate_duplicates_periodic_with_tol(3, NumberofSelectedAtoms(1), pos_direct_sc_all, Nleft, tol)

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