[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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