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Merge pull request #146 from MuyamiYatara/Matrix_Element
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Matrix Element calculation implemented and Graphene ，TBG examples for ME are added
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@quanshengwu
quanshengwu authored May 10, 2024
2 parents 96baca2 + 463c61b commit 9d34c90
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Showing 10 changed files with 3,017 additions and 10 deletions.
1,284 changes: 1,284 additions & 0 deletions examples/band_unfolding/Graphene/Graphene_hr.dat
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28 changes: 28 additions & 0 deletions examples/band_unfolding/Graphene/unfolding_graphene_kpath.gnu
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#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
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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
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! 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




103 changes: 103 additions & 0 deletions examples/band_unfolding/Graphene/wt.in-nome
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! 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 = F
/

&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




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