[Wannier] Unable to reproduce Si tutorial results

[Vahid Askarpour]

I usually do a self-consistent calculation before doing a ‘bands’ calculation.

Best,
Vahid

On Oct 27, 2025, at 2:24 AM, Abhijeet Jaysingrao kale ic39253 <ic39253 at imail.iitm.ac.in> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
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.

<Si_band.dat><Si_MLWFandDFT.png><bands.out.gnu>_______________________________________________
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