Skip to content

Commit

Permalink
substract the bulk contribution from the surface state spectrums
Browse files Browse the repository at this point in the history
  • Loading branch information
QuanSheng Wu committed Sep 27, 2016
1 parent fff25c8 commit 4d9a7b5
Show file tree
Hide file tree
Showing 15 changed files with 13,660 additions and 909 deletions.
8 changes: 4 additions & 4 deletions examples/Bi2Se3/input.dat
View file
Original file line number Diff line number Diff line change
Expand Up @@ -11,9 +11,9 @@ BulkGap_cube_calc = F
BulkGap_plane_calc = F
SlabBand_calc = F
WireBand_calc = F
SlabSS_calc = F
SlabSS_calc = T
SlabArc_calc = F
SlabQPI_calc = T
SlabQPI_calc = F
SlabSpintexture_calc = F
Wanniercenter_calc = F
BerryPhase_calc = F
Expand All @@ -38,8 +38,8 @@ E_arc = 0.0 ! energy for calculate Fermi Arc
OmegaNum = 100 ! omega number
OmegaMin = -0.6 ! energy interval
OmegaMax = 0.5 ! energy interval
Nk1 = 101 ! number k points odd number would be better
Nk2 = 101 ! number k points odd number would be better
Nk1 = 51 ! number k points odd number would be better
Nk2 = 51 ! number k points odd number would be better
Nk3 = 51 ! number k points odd number would be better
NP = 1 ! number of principle layers
Gap_threshold = 1.0 ! threshold for GapCube output
Expand Down
119 changes: 110 additions & 9 deletions examples/WTe2/input.dat
View file
Original file line number Diff line number Diff line change
Expand Up @@ -3,14 +3,15 @@ Hrfile = wannier90_hr.dat
/

&CONTROL
BulkBand_calc = T
BulkBand_calc = F
BulkFS_calc = F
BulkGap_cube_calc = F
BulkGap_plane_calc = F
SlabBand_calc = F
WireBand_calc = F
SlabSS_calc = F
SlabArc_calc = F
SlabArc_calc = T
SlabQPI_calc = F
SlabSpintexture_calc = F
Wanniercenter_calc = F
BerryPhase_calc = F
Expand All @@ -30,12 +31,12 @@ surf_onsite= 0.0 ! surf_onsite
&PARAMETERS
Eta_Arc = 0.001 ! infinite small value, like brodening
E_arc = 0.0 ! energy for calculate Fermi Arc
OmegaNum = 400 ! omega number
OmegaNum = 500 ! omega number
OmegaMin = -0.6 ! energy interval
OmegaMax = 0.5 ! energy interval
Nk1 = 100 ! number k points
Nk2 = 100 ! number k points
Nk3 = 100 ! number k points
Nk1 = 81 ! number k points
Nk2 = 81 ! number k points
Nk3 = 81 ! number k points
NP = 1 ! number of principle layers
Gap_threshold = 0.001 ! threshold for GapCube output
/
Expand Down Expand Up @@ -99,9 +100,9 @@ KPATH_SLAB
G 0.0 0.0 M 0.3 0.0

KPLANE_SLAB
0.1 -0.2 ! Original point for 2D k plane
0.2 0.0 ! The first vector to define 2D k plane
0.0 0.4 ! The second vector to define 2D k plane for arc plots
-0.5 -0.5 ! Original point for 2D k plane
1.0 0.0 ! The first vector to define 2D k plane
0.0 1.0 ! The second vector to define 2D k plane for arc plots

KPLANE_BULK
0.115 0.02 0.00 ! Original point for 3D k plane
Expand All @@ -114,3 +115,103 @@ KCUBE_BULK
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

WANNIER_CENTRES ! copy from wannier90.wout
Cartesian
0.000000 2.739760 10.727482
0.000000 3.774847 10.731483
0.000000 3.766045 10.689072
0.000000 3.688195 10.679432
0.000000 3.827504 10.702306
0.000000 3.592468 10.729787
0.000000 1.231333 3.957523
0.000000 0.257698 3.918956
0.000000 0.255726 3.887172
0.000000 0.213815 3.946409
0.000000 0.229270 3.925477
0.000000 0.288745 3.918359
1.738500 3.509240 3.718482
1.738500 2.474153 3.722483
1.738500 2.482955 3.680072
1.738500 2.560805 3.670432
1.738500 2.421496 3.693306
1.738500 2.656532 3.720787
1.738500 5.017667 10.966523
1.738500 5.991302 10.927956
1.738500 5.993274 10.896172
1.738500 6.035185 10.955409
1.738500 6.019730 10.934477
1.738500 5.960255 10.927359
0.000000 5.383374 13.209223
0.000000 5.347695 12.983707
0.000000 5.362889 12.934975
1.738500 0.865626 6.200223
1.738500 0.901305 5.974707
1.738500 0.886111 5.925975
0.000000 4.230647 5.400409
0.000000 4.130418 5.320163
0.000000 3.965952 5.403448
1.738500 2.018353 12.409409
1.738500 2.118582 12.329163
1.738500 2.283048 12.412448
0.000000 1.861393 1.405587
0.000000 1.869241 1.700729
0.000000 1.898193 1.689875
1.738500 4.387607 8.414587
1.738500 4.379759 8.709729
1.738500 4.350807 8.698875
0.000000 1.235585 9.273174
0.000000 1.330291 9.357572
0.000000 1.258334 9.159184
1.738500 5.013415 2.264174
1.738500 4.918709 2.348572
1.738500 4.990666 2.150184
0.000000 2.739760 10.727482
0.000000 3.774847 10.731482
0.000000 3.766045 10.689072
0.000000 3.688195 10.679432
0.000000 3.827504 10.702306
0.000000 3.592468 10.729787
0.000000 1.231333 3.957523
0.000000 0.257698 3.918956
0.000000 0.255726 3.887172
0.000000 0.213815 3.946409
0.000000 0.229270 3.925477
0.000000 0.288745 3.918359
1.738500 3.509240 3.718482
1.738500 2.474153 3.722483
1.738500 2.482955 3.680072
1.738500 2.560805 3.670432
1.738500 2.421496 3.693306
1.738500 2.656532 3.720787
1.738500 5.017667 10.966523
1.738500 5.991302 10.927956
1.738500 5.993274 10.896172
1.738500 6.035185 10.955409
1.738500 6.019730 10.934477
1.738500 5.960255 10.927359
0.000000 5.383374 13.209223
0.000000 5.347695 12.983707
0.000000 5.362889 12.934975
1.738500 0.865626 6.200223
1.738500 0.901305 5.974707
1.738500 0.886111 5.925975
0.000000 4.230647 5.400409
0.000000 4.130418 5.320163
0.000000 3.965952 5.403448
1.738500 2.018353 12.409409
1.738500 2.118582 12.329163
1.738500 2.283048 12.412448
0.000000 1.861393 1.405587
0.000000 1.869241 1.700729
0.000000 1.898193 1.689875
1.738500 4.387607 8.414587
1.738500 4.379759 8.709729
1.738500 4.350807 8.698875
0.000000 1.235585 9.273174
0.000000 1.330291 9.357572
0.000000 1.258334 9.159184
1.738500 5.013415 2.264174
1.738500 4.918709 2.348572
1.738500 4.990666 2.150184

Loading

0 comments on commit 4d9a7b5

Please sign in to comment.