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@quanshengwu
quanshengwu committed May 17, 2024
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Showing 4 changed files with 106 additions and 139 deletions.
200 changes: 84 additions & 116 deletions examples/BHZ-model/BHZ_hr.dat
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Original file line number Diff line number Diff line change
@@ -1,116 +1,84 @@
4-band BHZ model
4
7
1 1 1 1 1 1 1
0 0 0 1 1 -3.00000000 0.00000000
0 0 0 1 2 0.00000000 0.00000000
0 0 0 1 3 0.00000000 0.00000000
0 0 0 1 4 0.00000000 0.00000000
0 0 0 2 1 0.00000000 0.00000000
0 0 0 2 2 3.00000000 0.00000000
0 0 0 2 3 0.00000000 0.00000000
0 0 0 2 4 0.00000000 0.00000000
0 0 0 3 1 0.00000000 0.00000000
0 0 0 3 2 0.00000000 0.00000000
0 0 0 3 3 -3.00000000 0.00000000
0 0 0 3 4 0.00000000 0.00000000
0 0 0 4 1 0.00000000 0.00000000
0 0 0 4 2 0.00000000 0.00000000
0 0 0 4 3 0.00000000 0.00000000
0 0 0 4 4 3.00000000 0.00000000
1 0 0 1 1 1.00000000 0.00000000
1 0 0 1 2 0.00000000 -0.50000000
1 0 0 1 3 0.00000000 0.00000000
1 0 0 1 4 0.00000000 0.00000000
1 0 0 2 1 0.00000000 -0.50000000
1 0 0 2 2 -1.00000000 0.00000000
1 0 0 2 3 0.00000000 0.00000000
1 0 0 2 4 0.00000000 0.00000000
1 0 0 3 1 -0.00000000 0.00000000
1 0 0 3 2 0.00000000 0.00000000
1 0 0 3 3 1.00000000 0.00000000
1 0 0 3 4 0.00000000 0.50000000
1 0 0 4 1 0.00000000 0.00000000
1 0 0 4 2 -0.00000000 0.00000000
1 0 0 4 3 0.00000000 0.50000000
1 0 0 4 4 -1.00000000 0.00000000
0 1 0 1 1 1.00000000 0.00000000
0 1 0 1 2 -0.50000000 0.00000000
0 1 0 1 3 -0.00000000 -0.00000000
0 1 0 1 4 0.00000000 0.00000000
0 1 0 2 1 0.50000000 0.00000000
0 1 0 2 2 -1.00000000 0.00000000
0 1 0 2 3 0.00000000 0.00000000
0 1 0 2 4 0.00000000 0.00000000
0 1 0 3 1 -0.00000000 -0.00000000
0 1 0 3 2 0.00000000 0.00000000
0 1 0 3 3 1.00000000 0.00000000
0 1 0 3 4 -0.50000000 0.00000000
0 1 0 4 1 0.00000000 0.00000000
0 1 0 4 2 0.00000000 0.00000000
0 1 0 4 3 0.50000000 0.00000000
0 1 0 4 4 -1.00000000 0.00000000
-1 0 0 1 1 1.00000000 0.00000000
-1 0 0 1 2 0.00000000 0.50000000
-1 0 0 1 3 -0.00000000 0.00000000
-1 0 0 1 4 0.00000000 0.00000000
-1 0 0 2 1 0.00000000 0.50000000
-1 0 0 2 2 -1.00000000 0.00000000
-1 0 0 2 3 0.00000000 0.00000000
-1 0 0 2 4 -0.00000000 0.00000000
-1 0 0 3 1 0.00000000 0.00000000
-1 0 0 3 2 0.00000000 0.00000000
-1 0 0 3 3 1.00000000 0.00000000
-1 0 0 3 4 0.00000000 -0.50000000
-1 0 0 4 1 0.00000000 0.00000000
-1 0 0 4 2 0.00000000 0.00000000
-1 0 0 4 3 0.00000000 -0.50000000
-1 0 0 4 4 -1.00000000 0.00000000
0 -1 0 1 1 1.00000000 0.00000000
0 -1 0 1 2 0.50000000 0.00000000
0 -1 0 1 3 0.00000000 0.00000000
0 -1 0 1 4 0.00000000 0.00000000
0 -1 0 2 1 -0.50000000 0.00000000
0 -1 0 2 2 -1.00000000 0.00000000
0 -1 0 2 3 0.00000000 0.00000000
0 -1 0 2 4 -0.00000000 -0.00000000
0 -1 0 3 1 0.00000000 0.00000000
0 -1 0 3 2 0.00000000 0.00000000
0 -1 0 3 3 1.00000000 0.00000000
0 -1 0 3 4 0.50000000 0.00000000
0 -1 0 4 1 0.00000000 0.00000000
0 -1 0 4 2 -0.00000000 -0.00000000
0 -1 0 4 3 -0.50000000 0.00000000
0 -1 0 4 4 -1.00000000 0.00000000
0 0 0 1 1 0.00000000 0.00000000
0 0 0 1 2 0.00000000 0.00000000
0 0 0 1 3 0.00000000 0.00000000
0 0 0 1 4 0.00000000 0.00000000
0 0 0 2 1 0.00000000 0.00000000
0 0 0 2 2 0.00000000 0.00000000
0 0 0 2 3 0.00000000 0.00000000
0 0 0 2 4 0.00000000 0.00000000
0 0 0 3 1 0.00000000 0.00000000
0 0 0 3 2 0.00000000 0.00000000
0 0 0 3 3 0.00000000 0.00000000
0 0 0 3 4 0.00000000 0.00000000
0 0 0 4 1 0.00000000 0.00000000
0 0 0 4 2 0.00000000 0.00000000
0 0 0 4 3 0.00000000 0.00000000
0 0 0 4 4 0.00000000 0.00000000
0 0 0 1 1 0.00000000 0.00000000
0 0 0 1 2 0.00000000 0.00000000
0 0 0 1 3 0.00000000 0.00000000
0 0 0 1 4 0.00000000 0.00000000
0 0 0 2 1 0.00000000 0.00000000
0 0 0 2 2 0.00000000 0.00000000
0 0 0 2 3 0.00000000 0.00000000
0 0 0 2 4 0.00000000 0.00000000
0 0 0 3 1 0.00000000 0.00000000
0 0 0 3 2 0.00000000 0.00000000
0 0 0 3 3 0.00000000 0.00000000
0 0 0 3 4 0.00000000 0.00000000
0 0 0 4 1 0.00000000 0.00000000
0 0 0 4 2 0.00000000 0.00000000
0 0 0 4 3 0.00000000 0.00000000
0 0 0 4 4 0.00000000 0.00000000
4-band of BHZ model
4 !num_wann
5 ! nrpts
1 1 1 1 1 1 1
0 0 0 1 1 -2.00000000 0.00000000
0 0 0 1 2 0.00000000 0.00000000
0 0 0 1 3 0.00000000 0.00000000
0 0 0 1 4 0.00000000 0.00000000
0 0 0 2 1 0.00000000 0.00000000
0 0 0 2 2 2.00000000 0.00000000
0 0 0 2 3 0.00000000 0.00000000
0 0 0 2 4 0.00000000 0.00000000
0 0 0 3 1 0.00000000 0.00000000
0 0 0 3 2 0.00000000 0.00000000
0 0 0 3 3 -2.00000000 0.00000000
0 0 0 3 4 0.00000000 0.00000000
0 0 0 4 1 0.00000000 0.00000000
0 0 0 4 2 0.00000000 0.00000000
0 0 0 4 3 0.00000000 0.00000000
0 0 0 4 4 2.00000000 0.00000000
1 0 0 1 1 1.00000000 0.00000000
1 0 0 1 2 0.00000000 -0.50000000
1 0 0 1 3 0.00000000 0.00000000
1 0 0 1 4 0.00000000 0.00000000
1 0 0 2 1 0.00000000 -0.50000000
1 0 0 2 2 -1.00000000 0.00000000
1 0 0 2 3 0.00000000 0.00000000
1 0 0 2 4 0.00000000 0.00000000
1 0 0 3 1 0.00000000 0.00000000
1 0 0 3 2 0.00000000 0.00000000
1 0 0 3 3 1.00000000 0.00000000
1 0 0 3 4 0.00000000 0.50000000
1 0 0 4 1 0.00000000 0.00000000
1 0 0 4 2 0.00000000 0.00000000
1 0 0 4 3 0.00000000 0.50000000
1 0 0 4 4 -1.00000000 0.00000000
0 1 0 1 1 1.00000000 0.00000000
0 1 0 1 2 -0.50000000 0.00000000
0 1 0 1 3 0.00000000 0.00000000
0 1 0 1 4 0.00000000 0.00000000
0 1 0 2 1 0.50000000 0.00000000
0 1 0 2 2 -1.00000000 0.00000000
0 1 0 2 3 0.00000000 0.00000000
0 1 0 2 4 0.00000000 0.00000000
0 1 0 3 1 0.00000000 0.00000000
0 1 0 3 2 0.00000000 0.00000000
0 1 0 3 3 1.00000000 0.00000000
0 1 0 3 4 -0.50000000 0.00000000
0 1 0 4 1 0.00000000 0.00000000
0 1 0 4 2 0.00000000 0.00000000
0 1 0 4 3 0.50000000 0.00000000
0 1 0 4 4 -1.00000000 0.00000000
-1 0 0 1 1 1.00000000 0.00000000
-1 0 0 1 2 0.00000000 0.50000000
-1 0 0 1 3 0.00000000 0.00000000
-1 0 0 1 4 0.00000000 0.00000000
-1 0 0 2 1 0.00000000 0.50000000
-1 0 0 2 2 -1.00000000 0.00000000
-1 0 0 2 3 0.00000000 0.00000000
-1 0 0 2 4 0.00000000 0.00000000
-1 0 0 3 1 0.00000000 0.00000000
-1 0 0 3 2 0.00000000 0.00000000
-1 0 0 3 3 1.00000000 0.00000000
-1 0 0 3 4 0.00000000 -0.50000000
-1 0 0 4 1 0.00000000 0.00000000
-1 0 0 4 2 0.00000000 0.00000000
-1 0 0 4 3 0.00000000 -0.50000000
-1 0 0 4 4 -1.00000000 0.00000000
0 -1 0 1 1 1.00000000 0.00000000
0 -1 0 1 2 0.50000000 0.00000000
0 -1 0 1 3 0.00000000 0.00000000
0 -1 0 1 4 0.00000000 0.00000000
0 -1 0 2 1 -0.50000000 0.00000000
0 -1 0 2 2 -1.00000000 0.00000000
0 -1 0 2 3 0.00000000 0.00000000
0 -1 0 2 4 0.00000000 0.00000000
0 -1 0 3 1 0.00000000 0.00000000
0 -1 0 3 2 0.00000000 0.00000000
0 -1 0 3 3 1.00000000 0.00000000
0 -1 0 3 4 0.50000000 0.00000000
0 -1 0 4 1 0.00000000 0.00000000
0 -1 0 4 2 0.00000000 0.00000000
0 -1 0 4 3 -0.50000000 0.00000000
0 -1 0 4 4 -1.00000000 0.00000000
34 changes: 14 additions & 20 deletions examples/BHZ-model/wt.in
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Original file line number Diff line number Diff line change
Expand Up @@ -2,43 +2,40 @@
Hrfile = "BHZ_hr.dat"
/


!> bulk band structure calculation flag
!> flags to control different functionalities
&CONTROL
AHC_calc = T
BulkBand_calc = T
SlabBand_calc = T
BulkBand_calc = T ! bulk band structure
SlabBand_calc = T ! slab band structure
SHC_calc = T ! spin Hall conductivity
Wilsonloop_calc = T ! Wilson loop
/

&SYSTEM
SOC = 1 ! soc
E_FERMI = 0 ! e-fermi
Bx= 0, By= 0, Bz= 1 ! Bx By Bz
surf_onsite= 0.0 ! surf_onsite
Add_Zeeman_Field = T
Zeeman_energy_in_eV = 0.5 ! in eV
NumOccupied = 2
/

&PARAMETERS
Eta_Arc = 0.001 ! infinite small value, like brodening
E_arc = 0.0 ! energy for calculate Fermi Arc
Fermi_broadening = 0.001 ! infinite small value, like brodening
iso_energy = 0.0 ! energy for calculate Fermi Arc
OmegaNum = 400 ! omega number
OmegaMin = -8.0 ! energy interval
OmegaMax = 8.0 ! energy interval
Nk1 = 60 ! number k points
Nk2 = 60 ! number k points
Nk3 = 1 ! number k points
Nk3 = 2 ! number k points
/

LATTICE
Angstrom
1 0 0
0 1 0
0 0 1
3 0 0
0 3 0
0 0 10

ATOM_POSITIONS
1 ! number of atoms for projectors
Direct ! Direct or Cartisen coordinate
1 ! number of atoms for projectors
Direct ! Direct or Cartisen coordinate
C 0 0 0

PROJECTORS
Expand All @@ -51,8 +48,6 @@ KPATH_SLAB
G 0.0 0.0 X 0.0 0.5
X 0.0 0.50 M 0.5 0.5 ! k path for 2D case



SURFACE ! See doc for details
0 0 1
1 0 0
Expand All @@ -63,7 +58,6 @@ 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


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
Expand Down
1 change: 0 additions & 1 deletion examples/BHZ-model/wt.in-ahe-withzeeman
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Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,6 @@ BulkBand_calc = T
SOC = 1 ! soc
E_FERMI = 0 ! e-fermi
Bx= 0, By= 0, Bz= 1 ! Bx By Bz
surf_onsite= 0.0 ! surf_onsite
Add_Zeeman_Field = T
Zeeman_energy_in_eV = 0.5 ! in eV
/
Expand Down
10 changes: 8 additions & 2 deletions src/Boltz_transport_anomalous.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -111,9 +111,12 @@ subroutine sigma_AHC
write(outfileindex, '(a, f10.5, a, f10.5, a)')'set xrange [', OmegaMin/eV2Hartree, ':', OmegaMax/eV2Hartree, ']'
write(outfileindex, '(a)')'set xlabel "Energy (eV)"'
write(outfileindex, '(a)')'set ylabel "AHC (S/cm)"'
write(outfileindex, '(5a)')"plot '", trim(adjustl(ahcfilename)), "' u 1:2 w l title '\sigma_{xy}' lc rgb 'red' lw 4, \"
write(outfileindex, '(5a)')"#plot '", trim(adjustl(ahcfilename)), "' u 1:2 w l title '\sigma_{xy}' lc rgb 'red' lw 4, \"
write(outfileindex, '(5a)')"'", trim(adjustl(ahcfilename)), "' u 1:3 w l title '\sigma_{yz}' lc rgb 'blue' lw 4, \"
write(outfileindex, '(5a)')"'", trim(adjustl(ahcfilename)), "' u 1:4 w l title '\sigma_{zx}' lc rgb 'orange' lw 4 "
write(outfileindex, '(5a)')"plot '", trim(adjustl(ahcfilename)), "' u 1:2 w l title '{/Symbol s}_{xy}' lc rgb 'red' lw 4, \"
write(outfileindex, '(5a)')"'", trim(adjustl(ahcfilename)), "' u 1:3 w l title '{/Symbol s}_{yz}' lc rgb 'blue' lw 4, \"
write(outfileindex, '(5a)')"'", trim(adjustl(ahcfilename)), "' u 1:4 w l title '{/Symbol s}_{zx}' lc rgb 'orange' lw 4 "
close(outfileindex)
endif

Expand Down Expand Up @@ -747,9 +750,12 @@ subroutine sigma_SHC
write(outfileindex, '(a, f10.5, a, f10.5, a)')'set xrange [', OmegaMin/eV2Hartree, ':', OmegaMax/eV2Hartree, ']'
write(outfileindex, '(a)')'set xlabel "Energy (eV)"'
write(outfileindex, '(a)')'set ylabel "SHC (\hbar/e)S/cm"'
write(outfileindex, '(5a)')"plot '", trim(adjustl(shcfilename)), "' u 1:21 w l title '\sigma_{xy}^z' lc rgb 'red' lw 4, \"
write(outfileindex, '(5a)')"#plot '", trim(adjustl(shcfilename)), "' u 1:21 w l title '\sigma_{xy}^z' lc rgb 'red' lw 4, \"
write(outfileindex, '(5a)')"'", trim(adjustl(shcfilename)), "' u 1:17 w l title '\sigma_{zx}^y' lc rgb 'blue' lw 4, \"
write(outfileindex, '(5a)')"'", trim(adjustl(shcfilename)), "' u 1:13 w l title '\sigma_{xz}^y' lc rgb 'orange' lw 4 "
write(outfileindex, '(5a)')"plot '", trim(adjustl(shcfilename)), "' u 1:21 w l title '{/Symbol s}_{xy}^z' lc rgb 'red' lw 4, \"
write(outfileindex, '(5a)')"'", trim(adjustl(shcfilename)), "' u 1:17 w l title '{/Symbol s}_{zx}^y' lc rgb 'blue' lw 4, \"
write(outfileindex, '(5a)')"'", trim(adjustl(shcfilename)), "' u 1:13 w l title '{/Symbol s}_{xz}^y' lc rgb 'orange' lw 4 "
close(outfileindex)
endif

Expand Down

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