[Wannier] Unable to reproduce Si tutorial results

Abhijeet Jaysingrao kale ic39253 ic39253 at imail.iitm.ac.in
Mon Oct 27 07:38:12 CET 2025


Dear Wannier90 users,

With QE version 7.2 and Wannier90 version 3.1.0., I am trying to
reproduce Tutorial16-with
qe
<https://github.com/wannier-developers/wannier90/tree/develop/tutorials/tutorial16-withqe>
results
but I am unable to fit MLWFs with DFT bandstructure (see image attached). I
have used the same input (except uncommenting bands_plot) files provided
for MLWFs. For DFT bands, the following input is used. The DFT band output
and MLWF output is also attached (I am using a multiplication factor
of 0.967551854 for MLWF to compare with DFT bands).

For pw.x:

> Silicon
>  &control
>     calculation     =  'bands'
>     restart_mode    =  'from_scratch'
>     prefix          =  'si'
>     tprnfor         =  .true.
>     pseudo_dir      =  '../'
>     outdir          =  './out'
>     iprint          =   2
> /
>  &system
>     ibrav           =   2
>     celldm(1)       =  10.2
>     nat             =   2
>     ntyp            =   1
>     ecutwfc         =  25.0
> nbnd = 12
> /
>  &electrons
>     conv_thr        =   1.0d-12
>     diagonalization =  'cg'
> diago_full_acc     =  .true.
> /
> ATOMIC_SPECIES
>  Si  28  Si.pbe-n-van.UPF
> ATOMIC_POSITIONS {crystal}
> Si  -0.25   0.75   -0.25
> Si   0.00   0.00    0.00
> K_POINTS crystal_b
> 5
> 0.50000  0.50000 0.5000 30 !L
> 0.00000  0.00000 0.0000 30 !gG
> 0.50000 -0.50000 0.0000 30 !X
> 0.37500 -0.37500 0.0000 30 !K
> 0.00000  0.00000 0.0000 30 !gG


For bands.x :

> !BANDSPP
> &BANDS
> outdir = './out'
> prefix = 'si'
> /


Please help me point out the possible mistakes on my end.
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