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added one parameter in namelist SYSTEM called center_atom_for_electri…
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…c_field to control the zero electric potential point
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@quanshengwu
quanshengwu committed Oct 26, 2023
1 parent a5bb81a commit 2e58306
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Showing 18 changed files with 17,376 additions and 9,107 deletions.
6 changes: 3 additions & 3 deletions examples/TBG-7.34degree/spectrum_unfold_kplane.gnu0
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@@ -1,5 +1,5 @@
set terminal pngcairo enhanced color font ",30" size 1920,1680
set palette defined ( 0 "white", 1 "#D72F01" )
set palette defined ( 0 "white", 0.2 "black", 1 "#D72F01" )
set output 'spectrum_unfold_kplane.png'
set size 0.9, 1
set origin 0.05,0
Expand All @@ -20,6 +20,6 @@ set ylabel 'k_y'
set colorbox
set pm3d interpolate 2,2
set title 'A(k,E)'
splot 'spectrum_unfold_kplane.dat' u 4:5:(($9 )) w pm3d
splot 'spectrum_unfold_kplane.dat' u 4:5:(($11)) w pm3d
set title 'log(A(k,E))'
splot 'spectrum_unfold_kplane.dat' u 4:5:(log($9 )) w pm3d
splot 'spectrum_unfold_kplane.dat' u 4:5:(log($11+0.1)) w pm3d
1 change: 1 addition & 0 deletions src/dos.f90
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Expand Up @@ -117,6 +117,7 @@ subroutine dos_sparse
eigval(:)= W(1:neval)

!> get density of state
!> dos(e)= \sum_nk \delta(e-e_nk)
do ie= 1, NE
do ib= 1, neval
x= omega(ie)- eigval(ib)
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3 changes: 2 additions & 1 deletion src/module.f90
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Expand Up @@ -608,6 +608,7 @@ module para
!> Electric field along the stacking direction of a 2D system in eV/Angstrom
real(dp) :: Electric_field_in_eVpA
real(dp) :: Symmetrical_Electric_field_in_eVpA
integer :: center_atom_for_electric_field ! At this atom, the electric potential is zero
logical :: Inner_symmetrical_Electric_Field

!> a parameter to control the Vacumm thickness for the slab system
Expand All @@ -621,7 +622,7 @@ module para
Add_Zeeman_Field, Effective_gfactor, Zeeman_energy_in_eV, &
Electric_field_in_eVpA, Symmetrical_Electric_field_in_eVpA, &
Inner_symmetrical_Electric_Field, ijmax, &
Vacuum_thickness_in_Angstrom
Vacuum_thickness_in_Angstrom, center_atom_for_electric_field

real(dp),parameter :: alpha= 1.20736d0*1D-6 !> e/2/h*a*a a=1d-10m, h is the planck constant then the flux equals alpha*B*s

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9 changes: 7 additions & 2 deletions src/readHmnR.f90
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Expand Up @@ -726,8 +726,13 @@ subroutine get_stacking_direction_and_pos(add_electric_field, pos)
!> shift all the positions together and centered at zero along the electric field
if (add_electric_field>0) then
pos=Origin_cell%Atom_position_direct(add_electric_field, :)
pos= mod(pos, 1d0)-0.5
center= (maxval(pos)+minval(pos))/2d0
pos= mod(pos, 1d0)-0.5d0
if (center_atom_for_electric_field>0) then
center= Origin_cell%Atom_position_direct(add_electric_field, center_atom_for_electric_field)
center= mod(center, 1d0)-0.5d0
else
center= (maxval(pos)+minval(pos))/2d0
endif
pos=pos-center
endif ! add electric field or not

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2 changes: 2 additions & 0 deletions src/readinput.f90
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Expand Up @@ -324,6 +324,8 @@ subroutine readinput
Electric_field_in_eVpA= 0d0
Symmetrical_Electric_field_in_eVpA= 0d0
Inner_symmetrical_Electric_Field= .False.
!> by default we don't set the center atom
center_atom_for_electric_field = -1

!> by default, Vacuum_thickness_in_Angstrom= 20 Angstrom
Vacuum_thickness_in_Angstrom = 20d0
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58 changes: 13 additions & 45 deletions utility/twisted_graphene_system_tight_binding/POSCAR
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@@ -1,50 +1,18 @@
POSCAR for twisted bilayer graphene
1.0
2.130422 -6.150000 0.000000
4.260845 4.920000 0.000000
0.000000 0.000000 26.720000
0.000000 -2.460000 0.000000
2.130422 1.230000 0.000000
0.000000 0.000000 33.440000
C
42
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0.142857 0.428571 0.374251
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0.904762 0.380952 0.374251
0.428571 0.142857 0.500000
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0.333333 0.666667 0.299043
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0.333333 0.666667 0.500000
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0.857143 0.285714 0.500000
0.095238 0.476190 0.500000
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0.714286 0.571429 0.500000
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0.142857 0.714286 0.500000
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0.571429 0.857143 0.500000
0.809524 0.047619 0.500000
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0.619048 0.095238 0.625749
0.857143 0.285714 0.625749
0.047619 0.238095 0.625749
0.285714 0.428571 0.625749
0.476190 0.380952 0.625749
0.714286 0.571429 0.625749
0.904762 0.523810 0.625749
0.142857 0.714286 0.625749
0.333333 0.666667 0.625749
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0.761905 0.809524 0.625749
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-0.000000 -0.000000 0.600478
0.333333 0.666667 0.600478
0.666667 0.333333 0.700957
-0.000000 -0.000000 0.700957
58 changes: 13 additions & 45 deletions utility/twisted_graphene_system_tight_binding/POSCAR-Folded
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@@ -1,50 +1,18 @@
POSCAR for generated by WannierTools
1.0
2.130422 -6.150000 0.000000
4.260845 4.920000 0.000000
0.000000 0.000000 26.720000
0.000000 -2.460000 0.000000
2.130422 1.230000 0.000000
0.000000 0.000000 33.440000
C
42
10
Direct
0.142857 0.428571 0.374251 C
0.333333 0.666667 0.374251 C
0.571429 0.714286 0.374251 C
0.761905 0.952381 0.374251 C
0.000000 0.000000 0.374251 C
0.190476 0.238095 0.374251 C
0.428571 0.285714 0.374251 C
0.619048 0.523810 0.374251 C
0.857143 0.571429 0.374251 C
0.047619 0.809524 0.374251 C
0.285714 0.857143 0.374251 C
0.476190 0.095238 0.374251 C
0.714286 0.142857 0.374251 C
0.904762 0.380952 0.374251 C
0.428571 0.142857 0.500000 C
0.000000 0.000000 0.299043 C
0.333333 0.666667 0.299043 C
0.666667 0.333333 0.399522 C
0.000000 0.000000 0.399522 C
0.333333 0.666667 0.500000 C
0.666667 0.333333 0.500000 C
0.857143 0.285714 0.500000 C
0.095238 0.476190 0.500000 C
0.285714 0.428571 0.500000 C
0.523810 0.619048 0.500000 C
0.714286 0.571429 0.500000 C
0.952381 0.761905 0.500000 C
0.142857 0.714286 0.500000 C
0.380952 0.904762 0.500000 C
0.571429 0.857143 0.500000 C
0.809524 0.047619 0.500000 C
0.000000 0.000000 0.500000 C
0.238095 0.190476 0.500000 C
0.190476 0.952381 0.625749 C
0.428571 0.142857 0.625749 C
0.619048 0.095238 0.625749 C
0.857143 0.285714 0.625749 C
0.047619 0.238095 0.625749 C
0.285714 0.428571 0.625749 C
0.476190 0.380952 0.625749 C
0.714286 0.571429 0.625749 C
0.904762 0.523810 0.625749 C
0.142857 0.714286 0.625749 C
0.333333 0.666667 0.625749 C
0.571429 0.857143 0.625749 C
0.761905 0.809524 0.625749 C
0.000000 0.000000 0.625749 C
0.000000 0.000000 0.600478 C
0.333333 0.666667 0.600478 C
0.666667 0.333333 0.700957 C
0.000000 0.000000 0.700957 C
58 changes: 13 additions & 45 deletions utility/twisted_graphene_system_tight_binding/POSCAR-SURFACE
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Original file line number Diff line number Diff line change
@@ -1,50 +1,18 @@
POSCAR for generated by WannierTools
1.0
2.130422 -6.150000 0.000000
4.260845 4.920000 0.000000
0.000000 0.000000 26.720000
0.000000 -2.460000 0.000000
2.130422 1.230000 0.000000
0.000000 0.000000 33.440000
C
42
10
Direct
0.142857 0.428571 0.698502 C
0.333333 0.666667 0.698502 C
0.571429 0.714286 0.698502 C
0.761905 0.952381 0.698502 C
0.000000 0.000000 0.698502 C
0.190476 0.238095 0.698502 C
0.428571 0.285714 0.698502 C
0.619048 0.523810 0.698502 C
0.857143 0.571429 0.698502 C
0.047619 0.809524 0.698502 C
0.285714 0.857143 0.698502 C
0.476190 0.095238 0.698502 C
0.714286 0.142857 0.698502 C
0.904762 0.380952 0.698502 C
0.428571 0.142857 0.824251 C
0.666667 0.333333 0.824251 C
0.857143 0.285714 0.824251 C
0.095238 0.476190 0.824251 C
0.285714 0.428571 0.824251 C
0.523810 0.619048 0.824251 C
0.714286 0.571429 0.824251 C
0.952381 0.761905 0.824251 C
0.142857 0.714286 0.824251 C
0.380952 0.904762 0.824251 C
0.571429 0.857143 0.824251 C
0.809524 0.047619 0.824251 C
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0.238095 0.190476 0.824251 C
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0.619048 0.095238 0.950000 C
0.857143 0.285714 0.950000 C
0.047619 0.238095 0.950000 C
0.285714 0.428571 0.950000 C
0.476190 0.380952 0.950000 C
0.714286 0.571429 0.950000 C
0.904762 0.523810 0.950000 C
0.142857 0.714286 0.950000 C
0.333333 0.666667 0.950000 C
0.571429 0.857143 0.950000 C
0.761905 0.809524 0.950000 C
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0.333333 0.666667 0.548086 C
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0.000000 0.000000 0.849521 C
0.333333 0.666667 0.849521 C
0.666667 0.333333 0.950000 C
0.000000 0.000000 0.950000 C
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