[Wannier] Unable to reproduce Si tutorial results

[Stepan Tsirkin]

Note, in the win file two different definitions of X point are used. 

begin kpoint_path
L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000
end kpoint_path

Also, K is just another point on the GammaX line. So the figure should be symmetric around the X point, and it is in the DFT bands. But in Wannier bands they have different lengths

This is really weird. First, make sure that those two X points are actually equivalent.

Stepan Tsirkin,
EPFL



On October 27, 2025 6:24:06 AM GMT+01:00, Abhijeet Jaysingrao kale ic39253 <ic39253 at imail.iitm.ac.in> wrote:
>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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