Skip to content

Commit

Permalink
Matrix_Element added Graphene and TBG examples added
Browse files Browse the repository at this point in the history
  • Loading branch information
MuyamiYatara committed May 9, 2024
1 parent 307942d commit 329b649
Show file tree
Hide file tree
Showing 8 changed files with 2,680 additions and 10 deletions.
1,284 changes: 1,284 additions & 0 deletions examples/band_unfolding/Graphene/Graphene_hr.dat
View file

Large diffs are not rendered by default.

28 changes: 28 additions & 0 deletions examples/band_unfolding/Graphene/unfolding_graphene_kpath.gnu
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,28 @@
#set terminal postscript enhanced color font ",30"
#set output 'spectrum_unfold.eps'
set terminal pngcairo enhanced color font ",60" size 1920,1680
set palette defined ( 0 "white", 1 "#D72F01" )
set output 'spectrum_unfold_kpath.png'
set style data linespoints
set size 0.9, 1
set origin 0.05,0
unset key
set border lw 3
set view map
#set xtics font ",24"
#set ytics font ",24"
#set ylabel font ",24"
#set ylabel offset 1.5,0
emin= -13.000000
emax= 7.000000
set xrange [0: 5.09086]
set ylabel "Energy (eV)"
set yrange [ emin : emax ]
set xtics ("M " 0.00000,"K " 0.84848,"G " 2.54543,"K " 4.24239,"M " 5.09086)
set arrow from 0.84848, emin to 0.84848, emax nohead front lw 3
set arrow from 2.54543, emin to 2.54543, emax nohead front lw 3
set arrow from 4.24239, emin to 4.24239, emax nohead front lw 3
set colorbox
set cbrang[0:100]
set pm3d interpolate 2,2
splot 'spectrum_unfold_kpath.dat' u 1:2:(($8 *50)) w pm3d
18 changes: 18 additions & 0 deletions examples/band_unfolding/Graphene/unfolding_graphene_kplane.gnu
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,18 @@
set terminal pngcairo enhanced color font ",60" size 1920,1680
set palette defined ( 0 "white", 1 "#D72F01" )
set output 'spectrum_unfold_kplane.png'
set size 0.9, 1
set origin 0.05,0
set border lw 3
set pm3d
unset key
set view map
#set xtics font ",24"
#set ytics font ",24"
#set ylabel font ",24"
#set ylabel offset 1.5,0
set size ratio -1
set colorbox
set cbrange [0:50]
set pm3d interpolate 2,2
splot 'spectrum_unfold_kplane.dat' u 4:5:($13*50) w pm3d
103 changes: 103 additions & 0 deletions examples/band_unfolding/Graphene/wt.in-me
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,103 @@
! input file of WannierTools generated by
&TB_FILE
Hrfile = 'Graphene_hr.dat'

/

!> Task control flag
&CONTROL
BulkBand_Unfold_line_calc = T ! unfolding kpath mode
BulkBand_Unfold_plane_calc = T ! unfolding plane mode
Matrix_Element_calc = T
/

&SYSTEM
NumOccupied =1 ! NumOccupied
SOC = 0 ! without spin orbital in hr.dat
E_FERMI = -1.2533 ! e-fermi
/

&PARAMETERS
Eta_Arc = 0.010 ! infinite small value, like brodening
E_arc = -0.7 ! energy contour plot
OmegaNum_unfold = 500 ! omega number
OmegaMin = -13 ! energy interval
OmegaMax = 7 ! energy interval
Nk1 =201 ! number k points
Nk2 =201 ! number k points
photon_energy_arpes = 50 ! photon energy in ev
penetration_lambda_arpes = 3 ! penetration depth of photon in hatree unit
polarization_xi_arpes = 1.57
polarization_alpha_arpes = 1.57
polarization_phi_arpes = 0.0
polarization_delta_arpes = 0.0
/




LATTICE
Angstrom
2.1377110 -1.2342080 0.0000000
0.0000000 2.4684160 0.0000000
0.0000000 0.0000000 10.000000

ATOM_POSITIONS
2
Direct ! Direct or Cartisen coordinate
C 0.333333 0.666667 0.500000 C
C 0.666667 0.333333 0.500000 C


PROJECTORS
1 1 ! number of projectors
C pz
C pz




LATTICE_UNFOLD
Angstrom
2.1377110 -1.2342080 0.0000000
0.0000000 2.4684160 0.0000000
0.0000000 0.0000000 10.000000

ATOM_POSITIONS_UNFOLD
2
Direct ! Direct or Cartisen coordinate
C 0.333333 0.666667 0.500000 C
C 0.666667 0.333333 0.500000 C

PROJECTORS_UNFOLD
1 1 ! number of projectors
C pz
C pz

SELECTED_ATOMS
1
1-2

SURFACE
0 0 1
1 0 0
0 1 0

KPATH_BULK ! k point path
4 ! number of k line only for bulk band

M -0.50000 1.00000 5.00000 K -0.33333333 0.66666667 5.00000
K -0.33333333 0.66666667 5.00000 G 0.00000 0.00000 5.00000
G 0.00000 0.00000 5.00000 K 0.33333333 -0.66666667 5.00000
K 0.33333333 -0.66666667 5.00000 M 0.50000 -1.00000 5.00000



KPLANE_BULK
0.00000 0.0000 0.00000
2.00000 0.0000 0.00000
0.00000 2.0000 0.00000




234 changes: 234 additions & 0 deletions examples/band_unfolding/twisted_bilayer_graphene_13.2degree/wt.in-me
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,234 @@
&TB_FILE
Hrfile = 'tbg_hr.dat'
/


!> bulk band structure calculation flag
&CONTROL
BulkBand_Unfold_line_calc = T
BulkBand_Unfold_plane_calc = F
Matrix_Element_calc = T
/

&SYSTEM
NumOccupied = 14 ! NumOccupied
SOC = 0 ! without
E_FERMI = 0.00 ! e-fermi
/

&PARAMETERS
Eta_Arc = 0.050 ! infinite small value, like brodening
E_arc = -1.3 ! energy contour plot
OmegaNum_unfold =600 ! omega number
OmegaMin = -13.0 ! energy interval
OmegaMax = 7.0 ! energy interval
Nk1 =201 ! number k points
Nk2 =201 ! number k points
photon_energy_arpes = 50
penetration_lambda_arpes = 3
polarization_xi_arpes = 1.57
polarization_alpha_arpes = 1.57
polarization_phi_arpes = 0.0
polarization_delta_arpes = 0.00
/


LATTICE
Angstrom
10.714800 0.000000 0.000000
5.357390 9.279270 0.000000
0.000000 0.000000 20.000000

ATOM_POSITIONS
76
Direct
C 0.105263 0.736842 0.300000
C 0.245613 0.719298 0.300000
C 0.263157 0.842105 0.300000
C 0.403508 0.824561 0.300000
C 0.421052 0.947368 0.300000
C 0.561402 0.929824 0.300000
C 0.052631 0.368421 0.300000
C 0.192982 0.350877 0.300000
C 0.210526 0.473684 0.300000
C 0.350876 0.456140 0.300000
C 0.368420 0.578947 0.300000
C 0.508771 0.561403 0.300000
C 0.526315 0.684210 0.300000
C 0.666665 0.666666 0.300000
C 0.684209 0.789473 0.300000
C 0.824559 0.771930 0.300000
C 0.842103 0.894737 0.300000
C 0.982454 0.877193 0.300000
C 0.999998 1.000000 0.300000
C 0.140350 0.982456 0.300000
C 0.157894 0.105263 0.300000
C 0.298245 0.087719 0.300000
C 0.315789 0.210526 0.300000
C 0.456139 0.192982 0.300000
C 0.473683 0.315789 0.300000
C 0.614034 0.298246 0.300000
C 0.631577 0.421053 0.300000
C 0.771928 0.403509 0.300000
C 0.789472 0.526316 0.300000
C 0.929822 0.508772 0.300000
C 0.947366 0.631579 0.300000
C 0.087719 0.614035 0.300000
C 0.578946 0.052632 0.300000
C 0.719297 0.035088 0.300000
C 0.736840 0.157895 0.300000
C 0.877191 0.140351 0.300000
C 0.894735 0.263158 0.300000
C 0.035088 0.245614 0.300000
C 0.245613 0.035088 0.468000
C 0.368420 0.052632 0.468000
C 0.614034 0.087719 0.468000
C 0.736840 0.105263 0.468000
C 0.052631 0.578947 0.468000
C 0.035088 0.719298 0.468000
C 0.157894 0.736842 0.468000
C 0.140350 0.877193 0.468000
C 0.263157 0.894737 0.468000
C 0.000000 0.000000 0.468000
C 0.105263 0.157895 0.468000
C 0.087719 0.298246 0.468000
C 0.210526 0.315789 0.468000
C 0.192982 0.456140 0.468000
C 0.315789 0.473684 0.468000
C 0.298245 0.614035 0.468000
C 0.421052 0.631579 0.468000
C 0.403508 0.771930 0.468000
C 0.526315 0.789473 0.468000
C 0.508771 0.929824 0.468000
C 0.631577 0.947368 0.468000
C 0.350876 0.192982 0.468000
C 0.473683 0.210526 0.468000
C 0.456139 0.350877 0.468000
C 0.578946 0.368421 0.468000
C 0.561402 0.508772 0.468000
C 0.684209 0.526316 0.468000
C 0.982454 0.140351 0.468000
C 0.666665 0.666666 0.468000
C 0.789472 0.684210 0.468000
C 0.771928 0.824561 0.468000
C 0.894735 0.842105 0.468000
C 0.877191 0.982456 0.468000
C 0.719297 0.245614 0.468000
C 0.842103 0.263158 0.468000
C 0.824559 0.403509 0.468000
C 0.947366 0.421053 0.468000
C 0.929822 0.561403 0.468000

PROJECTORS
76*1
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz
C pz


LATTICE_UNFOLD
Angstrom
2.255748 0.976764 0.0000000
0.281968 2.441914 0.0000000
0.000000 0.000000 20.000000

ATOM_POSITIONS_UNFOLD
2
Direct
C 0.000000 0.000000 0.300000
C 0.666667 0.666667 0.300000

PROJECTORS_UNFOLD
2*1 ! number of projectors
C pz
C pz

SELECTED_ATOMS
1
1-38


SURFACE
1 0 0
0 1 0


KPATH_BULK ! k point path
4 ! number of k line only for bulk band
M 0.50000 1.0000 0.00000 K 0.33333 0.66667 0.00000
K 0.33333 0.66667 0.00000 G 0.00000 0.00000 0.00000
G 0.00000 0.00000 0.00000 K -0.33333 -0.66667 0.00000
K -0.33333 -0.66667 0.00000 M -0.50000 -1.0000 0.00000
Loading

0 comments on commit 329b649

Please sign in to comment.