[Wannier] Band ​structures from VASP and Wannier90 differe

Muthu Vallinayagam muthu.physicsmath at gmail.com
Fri Jun 2 12:46:46 CEST 2023


Dear User and Developer,
I am using VASP + Wannier90.
I try to regenerate the band structure(BS) using wannier90. The
disentanglement reached the convergence and wannier functions are real

A good agreement with DFT results is seen. However, the bands are shifted
by 0.2eV in the complete range of the k path. here I have attached the BS
plot.
I used " grep 'E-fermi' OUTCAR' to get the Fermi level from the vasp SCF
calculation to shift the bands from wannier.
What factor causes such a shift?
here is the wannier.win setting

num_bands = 64
num_wann  = 9
num_iter  = 100

dis_win_min    = -10
dis_win_max    =  1
dis_froz_min   = -10
dis_froz_max   = -3
dis_num_iter   = 200
##dis_mix_ratio  = 1.d0
###fermi_energy = -3.1056

##projection
Begin Projections
 Se : p
  S : p
 Te : p
End Projections

guiding_centres = .true.

#Bandstructure plot
bands_plot      =  true
begin kpoint_path
 G 0.0000   0.0000   0.0000   X 0.5000   0.0000   0.0000
 X 0.5000   0.0000   0.0000   S 0.5000   0.5000   0.0000
 S 0.5000   0.5000   0.0000   Y 0.0000   0.5000   0.0000
 Y 0.0000   0.5000   0.0000   G 0.0000   0.0000   0.0000
end kpoint_path
bands_num_points 50

begin unit_cell_cart
....
end unit_cell_cart

begin atoms_cart
...
end atoms_cart

mp_grid =    10    12     1

begin points
...
end kpoint

Also attached is the wannier.wout file and comparison between DFT -
Wannier band
structures for your reference

Any comments on this issue are highly appreciated

Thank you

---
Best regards
Muthu Vallinayagam

Fakultät 2 : Chemie und Physik,
Institut für Experimentelle Physik,
Technische Universität Bergakademie Freiberg
Germany
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