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surfdos_l_only and surfdos_r_only giving empty plot for CsV3Sb5 #157

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supratik1289 opened this issue Oct 24, 2024 · 0 comments
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@supratik1289
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supratik1289 commented Oct 24, 2024

I ran surface state ARPES calculations on CsV3Sb5 using TB hamiltonian generated using Wannier90 and QE. The surfdos_bulk plot is as expected with the result matching the results in literature but the surface only plots are empty, I checked the dos.dat_l and r files and there the 4th column is all 1e-8. Can someone let me know why this could be happening. I am attaching the wannier90_hr.dat and the wt.in file.
CsV3Sb5_hr.zip

&TB_FILE
Hrfile = 'CsV3Sb5_hr.dat'
Package = 'QE' ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx'
/

LATTICE
Angstrom
4.729317348 2.730198329 0.000000000
-4.729317348 2.730198329 0.000000000
0.000000000 0.000000000 9.396140859

ATOM_POSITIONS
9 ! number of atoms for projectors
Cartesian ! Direct or Cartisen coordinate
Cs 0.0000000000 0.0000000000 0.0000000000
Sb -1.5760633167 2.7301983295 2.4332337511
Sb 1.5760633167 2.7301983295 2.4332337511
Sb 0.0000000000 0.0000000000 4.6980704293
Sb -1.5760633167 2.7301983295 6.9629071075
Sb 1.5760633167 2.7301983295 6.9629071075
V 0.0000000000 2.7301983295 4.6980704293
V -2.3646586742 1.3650991647 4.6980704293
V 2.3646586742 1.3650991647 4.6980704293

PROJECTORS
0 4 4 4 4 4 1 1 1 ! number of projectors
Cs
Sb s pz px py
Sb s pz px py
Sb s pz px py
Sb s pz px py
Sb s pz px py
V dz2
V dz2
V dz2

SURFACE ! See doc for details
1 0 0
0 1 0

&CONTROL
!BulkBand_calc = T
!BulkFS_calc = T
!BulkFS_plane_calc = T
!BulkGap_cube_calc = T
!BulkGap_plane_calc = T
!SlabBand_calc = T
!WireBand_calc = T
SlabSS_calc = T
!SlabArc_calc = T
!SlabQPI_calc = T
!SlabSpintexture_calc = T
!Wanniercenter_calc = T
!BerryCurvature_calc = T
!AHC_calc = T
!Z2_3D_calc = T
!Chern_3D_calc = T
!EffectiveMass_calc = T
/

&SYSTEM
NumOccupied = 31 ! NumOccupied
SOC = 1 ! soc
E_FERMI = 8.4186 ! e-fermi
!Bx= 0, By= 0, Bz= 0 ! Bx By Bz
/

&PARAMETERS
Eta_Arc = 0.01 ! infinite small value, like brodening
E_arc = 0.0 ! energy for calculate Fermi Arc
OmegaNum = 181 ! omega number
OmegaMin = -2.0 ! energy interval
OmegaMax = 0.5 ! energy interval
Nk1 = 91 ! number k points odd number would be better
NP = 2 ! number k points odd number would be better
Nk2 = 91 ! number k points odd number would be better
!NP = 1 ! number of principle layers
!Gap_threshold = 1.0 ! threshold for GapCube output
/

KPATH_BULK ! k point path
7 ! number of k lines only for bulk band
G 0.0000 0.0000 0.0000 M 0.5000 0.0000 0.0000
M 0.5000 0.0000 0.0000 K 0.3333 0.3333 0.0000
K 0.3333 0.3333 0.0000 G 0.0000 0.0000 0.0000
G 0.0000 0.0000 0.0000 A 0.0000 0.0000 0.5000
A 0.0000 0.0000 0.5000 L 0.5000 0.0000 0.5000
L 0.5000 0.0000 0.5000 H 0.3333 0.3333 0.5000
H 0.3333 0.3333 0.5000 A 0.0000 0.0000 0.5000

KPLANE_BULK ! fractional coordinates
0.000000 0.000000 0.000000
2.000000 0.000000 0.000000
0.000000 2.000000 0.000000

KPATH_SLAB
5
K 0.3333 0.3333 G 0.0000 0.0000
G 0.0000 0.0000 K 0.3333 0.3333
K 0.3333 0.3333 M 0.5000 0.0000
M 0.5000 0.0000 K 0.3333 0.3333
K 0.3333 0.3333 G 0.0000 0.0000

WANNIER_CENTRES ! copy from wannier90.wout
Cartesian
-2.364491 1.363371 4.697440
-3.477812 6.043822 4.697981
-1.571429 2.728457 2.575105
-1.572643 2.731679 2.575500
-1.782712 2.614203 3.825018
-1.573610 2.720514 2.969427
-1.571943 2.728847 2.971408
-1.400317 2.813891 3.858281
-0.000952 2.730129 4.698307
2.235575 1.579921 4.697304
1.573128 2.731694 2.574727
1.572992 2.731209 2.573907
1.577390 2.731785 2.975604
1.754418 2.608273 3.840456
1.441664 2.828387 3.849846
1.572635 2.720561 2.971181
2.364156 1.366036 4.697262
2.364505 -1.364117 4.699565
0.000121 -0.000375 4.697850
-0.000027 -0.000049 4.697941
-0.022017 1.355803 4.696927
0.003791 -0.333922 4.697742
0.043507 0.467552 4.696334
-0.085488 -0.348221 4.697766
-2.364087 4.093690 4.701290
0.000892 2.729653 4.697923
-1.572553 2.728686 6.820710
-1.573170 2.730169 6.820773
-1.781032 2.630768 5.574167
-1.573543 2.712282 6.428454
-1.563541 2.743946 6.425842
-1.397277 2.799396 5.540063
3.421315 0.392402 4.698738
-2.155060 1.769188 4.701004
1.573073 2.729971 6.821400
1.573228 2.732678 6.822141
1.572940 2.720407 6.420276
1.757993 2.603826 5.550710
1.441705 2.830158 5.545474
1.578547 2.732901 6.421933
-0.009455 2.728941 4.696995
-0.017874 2.750441 4.697162
-2.318043 1.417621 4.697905
-2.361726 1.362369 4.696672
2.410883 1.389362 4.694413
2.307737 1.401104 4.697491

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