[Wannier] Request for Advice on Eliminating “Wiggles” in VASP 5.4.4 + Wannier90 3.1.0 Band‑Structure Interpolation

[zhouchao]

Dear Wannier90 community,
 


 
I’m writing to ask for advice on a persistent issue I’ve encountered while interpolating VASP bands with Wannier90 3.1.0.
 


 
Software: VASP 5.4.4 (PBE ) → Wannier90 3.1.0
 

 
Problem: The Wannier‑interpolated bands (see attached png) still show noticeable “wiggles” along high‑symmetry paths, even after extensive tuning.
 

 
What I’ve tried:
 


 
Varying the disentanglement and frozen‑window limits (dis_win_*, dis_froz_*).
 

 
Tweaking the initial projection set (V d, Te/O p).
 
These changes improved the spreads, and the current set of Wannier functions is the best I have obtained so far, but the wiggles persist.
 


 


 


 
Below I’ve included (i) my current .win file, (ii) the relevant part of .wout, and (iii) the interpolated band plot. I would greatly appreciate any suggestions, best‑practice references, or example input files that could help me eliminate these artifacts.
 





wannier.up.win:
dis_win_min = -10
dis_win_max = 10
dis_froz_min = -10
dis_froz_max = 2.5
kmesh_tol=1e-6
bands_plot_format = gnuplot
num_bands = 37
num_wann = 19
num_iter = 5
guiding_centres = true
write_xyz = true
bands_plot = true
write_hr = true
exclude_bands=1-11


begin projections
V:l=2
Te:l=1
O:l=1
end projections
.....




wannier90.up.wout :
 WF centre and spread    1  (  0.000000,  1.967931, -9.480123 )     0.97164332
  WF centre and spread    2  (  0.000000,  1.967931, -9.480140 )     0.88141927
  WF centre and spread    3  ( -0.000000,  1.967931, -9.480131 )     1.31219254
  WF centre and spread    4  ( -0.000000,  1.967931, -9.480121 )     1.42376498
  WF centre and spread    5  (  0.000000,  1.967931, -9.480132 )     0.84586349
  WF centre and spread    6  (  1.967931,  0.000000, -9.480095 )     1.65162096
  WF centre and spread    7  (  1.967931,  0.000000, -9.480125 )     1.70309201
  WF centre and spread    8  (  1.967931, -0.000000, -9.480143 )     1.04877564
  WF centre and spread    9  (  1.967931, -0.000000, -9.480103 )     2.33434074
  WF centre and spread   10  (  1.967931, -0.000000, -9.480126 )     1.44661041
  WF centre and spread   11  (  0.000000,  0.000000, -7.350535 )     2.79604759
  WF centre and spread   12  ( -0.000000,  0.000000, -7.610405 )     3.00673668
  WF centre and spread   13  ( -0.000000,  0.000000, -7.619368 )     3.03738392
  WF centre and spread   14  ( -0.000000, -0.000000,  7.350462 )     2.79618032
  WF centre and spread   15  (  0.000000, -0.000000,  7.610281 )     3.00679660
  WF centre and spread   16  (  0.000000, -0.000000,  7.619236 )     3.03739779
  WF centre and spread   17  (  1.967931,  1.967931, -9.480048 )     0.96409461
  WF centre and spread   18  (  1.967931,  1.967931, -9.480039 )     1.22740989
  WF centre and spread   19  (  1.967931,  1.967931, -9.480038 )     1.32727515
  Sum of centres and spreads ( 15.743449, 15.743449,********** )    34.81864592




Thank you very much for your time and assistance!




Best regards,




Chao Zhou
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20250510/105f6116/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: wannier.png
Type: application/octet-stream
Size: 391853 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20250510/105f6116/attachment-0001.obj>