[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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