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I usually do a self-consistent calculation before doing a ‘bands’ calculation.
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<div>Best,</div>
<div>Vahid<br>
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<div>On Oct 27, 2025, at 2:24 AM, Abhijeet Jaysingrao kale ic39253 <ic39253@imail.iitm.ac.in> wrote:</div>
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<span style="font-weight:bold;font-size:12px;">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div>Dear Wannier90 users,</div>
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<div>With QE version 7.2 and Wannier90 version 3.1.0., I am trying to reproduce <a href="https://github.com/wannier-developers/wannier90/tree/develop/tutorials/tutorial16-withqe" target="_blank">Tutorial16-with qe</a> 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).</div>
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<div>For pw.x: </div>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Silicon<br>
&control<br>
calculation = 'bands'<br>
restart_mode = 'from_scratch'<br>
prefix = 'si'<br>
tprnfor = .true.<br>
pseudo_dir = '../'<br>
outdir = './out'<br>
iprint = 2<br>
/<br>
&system<br>
ibrav = 2<br>
celldm(1) = 10.2<br>
nat = 2<br>
ntyp = 1<br>
ecutwfc = 25.0<br>
nbnd = 12<br>
/<br>
&electrons<br>
conv_thr = 1.0d-12<br>
diagonalization = 'cg'<br>
diago_full_acc = .true.<br>
/<br>
ATOMIC_SPECIES<br>
Si 28 Si.pbe-n-van.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Si -0.25 0.75 -0.25<br>
Si 0.00 0.00 0.00<br>
K_POINTS crystal_b<br>
5<br>
0.50000 0.50000 0.5000 30 !L<br>
0.00000 0.00000 0.0000 30 !gG<br>
0.50000 -0.50000 0.0000 30 !X<br>
0.37500 -0.37500 0.0000 30 !K<br>
0.00000 0.00000 0.0000 30 !gG</blockquote>
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<div>For bands.x :</div>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
!BANDSPP<br>
&BANDS <br>
outdir = './out'<br>
prefix = 'si'<br>
/</blockquote>
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<div>Please help me point out the possible mistakes on my end. </div>
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<span id="cid:f_mh8owjs21"><Si_band.dat></span><span id="cid:f_mh8owjrs0"><Si_MLWFandDFT.png></span><span id="cid:f_mh8owjs72"><bands.out.gnu></span>_______________________________________________<br>
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