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<span>Dear Lorenzo,
</span></div><div> </div><div> Thanks for your positive reply.</div><div> I didn't check the convergence of the MLWF spread. I will check it firstly and find a better starting guess to see if the problems could be solved.</div><div> </div><div> Thank you very much!</div><div> </div><div> Best regards,</div><div> Jingjing</div>
<div>
<span>
<br>
</span>
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<div style="color: rgb(49, 53, 59); line-height: 22.4px;">--</div><div style="color: rgb(49, 53, 59); line-height: 22.4px;">M.Sc. Jingjing Yu<div><span style="background-color: rgb(255, 255, 255);"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">Universität Leipzig</span><br style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">Felix-Bloch-Institut für Festkörperphysik</span><br style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">Halbleiterphysik</span><br style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">Linnéstraße 5</span><br style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">04103 Leipzig, Germany</span></span></div></div>
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<div style="font-size:12px;line-height:1.5;word-break:break-all;margin-left:10px;margin-right:10px">On <span class="mail-date">7/13/2022 09:30</span>，<a class="mail-to" style="text-decoration:none;color:#2a83f2;" href="mailto:lorenzo.paulatto@cnrs.fr">Lorenzo Paulatto<lorenzo.paulatto@cnrs.fr></a> wrote： </div>
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<blockquote id="ntes-pcmail-quote" style="margin: 0; padding: 0; font-size: 14px; font-family: '微软雅黑';">
<p>Dear Jingjing Yu,</p>
<p>from a quick look at the HSE bands, it looks like you have strong
k-depend oscillations, which may indicate that the maximally
localized wannier function are not particularly localized. This
may require a better starting guess, or much more iterations in
wannier90. Did you check the convergence of the MLWF spread?</p>
<p>You can use projwfc to get an idea of the initial guess.</p>
<p>hth</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 12/07/2022 18:42, jy95vowa wrote:<br>
</div>
<blockquote type="cite" cite="mid:FE1A331C-E75E-4147-99F0-921AD4B85D5F@studserv.uni-leipzig.de">
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<div> <span>Dear all,</span></div>
<div><span><br>
</span></div>
<div><span> I am a new beginner to do the calculation
by using quantum espresso. But now I meet some problems in
plotting the band structure based on HSE hybrid
functional calculation using the band interpolation
method based on MLWF implemented in wannier90 package.</span></div>
<div><span><br>
</span></div>
<div><span> </span><span style="line-height: 1.6;"> When
I used HSE functional to do the scf calculation for the
first step, it works normally and the related scf file is
shown below:</span></div>
<div><span> &CONTROL</span></div>
<div><span> calculation= 'scf'</span></div>
<div><span> prefix= 'Ga4GeO8'</span></div>
<div><span> outdir= './outdir'</span></div>
<div><span> pseudo_dir= '/home/yyb/qe-7.0/pseudo' </span></div>
<div><span> verbosity= 'high'</span></div>
<div><span> etot_conv_thr = 1.0d-4</span></div>
<div><span> forc_conv_thr = 1.0d-4</span></div>
<div><span>/</span></div>
<div><span>&SYSTEM</span></div>
<div><span> ibrav= 0</span></div>
<div><span> nat= 26</span></div>
<div><span> ntyp= 3</span></div>
<div><span> nosym= .false.</span></div>
<div><span> occupations = 'fixed'</span></div>
<div><span> input_dft='HSE'</span></div>
<div><span> ecutwfc = 100 </span></div>
<div><span> ecutrho = 400</span></div>
<div><span> nbnd = 150</span></div>
<div><span> nqx1=1, nqx2=1, nqx3=1</span></div>
<div><span> exx_fraction = 0.4</span></div>
<div><span>/</span></div>
<div><span>&ELECTRONS</span></div>
<div><span> electron_maxstep = 100</span></div>
<div><span> conv_thr = 1.0e-11</span></div>
<div><span> mixing_mode = 'plain'</span></div>
<div><span> mixing_beta = 0.4d0</span></div>
<div><span>/</span></div>
<div><span>ATOMIC_SPECIES</span></div>
<div><span> Ga 69.723 Ga_ONCV_PBE_FR-1.0.upf</span></div>
<div><span> Ge 72.640 Ge_ONCV_PBE_FR-1.0.upf</span></div>
<div><span> O 15.999 O_ONCV_PBE_FR-1.0.upf</span></div>
<div><span>ATOMIC_POSITIONS {crystal}</span></div>
<div><span>Ga 0.0366214274 0.5000000000 0.7161107456</span></div>
<div><span>Ga 0.9633785726 0.5000000000 0.2838892544</span></div>
<div><span>Ga 0.2415567616 -0.0000000000 0.6398948438</span></div>
<div><span>Ga 0.7584432384 -0.0000000000 0.3601051562</span></div>
<div><span>Ge 0.0000000000 0.0000000000 0.0000000000</span></div>
<div><span>O 0.1101079368 0.0000000000 0.6956952128</span></div>
<div><span>O 0.8898920632 -0.0000000000 0.3043047872</span></div>
<div><span>O 0.0585469042 0.5000000000 0.9272169933</span></div>
<div><span>O 0.9414530958 0.5000000000 0.0727830067</span></div>
<div><span>O 0.8537435172 0.5000000000 0.5370718416</span></div>
<div><span>O 0.6611349265 0.5000000000 0.2154100471</span></div>
<div><span>O 0.3388650735 0.5000000000 0.7845899529</span></div>
<div><span>O 0.1462564828 0.5000000000 0.4629281584</span></div>
<div><span>Ga 0.5366214307 0.0000000000 0.7161107535</span></div>
<div><span>Ga 0.4633785693 0.0000000000 0.2838892465</span></div>
<div><span>Ga 0.7415567530 0.5000000000 0.6398948380</span></div>
<div><span>Ga 0.2584432470 0.5000000000 0.3601051620</span></div>
<div><span>Ge 0.5000000000 0.5000000000 0.0000000000</span></div>
<div><span>O 0.6101079541 0.5000000000 0.6956952567</span></div>
<div><span>O 0.3898920459 0.5000000000 0.3043047433</span></div>
<div><span>O 0.5585469109 0.0000000000 0.9272170028</span></div>
<div><span>O 0.4414530891 0.0000000000 0.0727829972</span></div>
<div><span>O 0.3537435256 -0.0000000000 0.5370718546</span></div>
<div><span>O 0.1611349374 0.0000000000 0.2154100463</span></div>
<div><span>O 0.8388650626 0.0000000000 0.7845899537</span></div>
<div><span>O 0.6462564744 -0.0000000000 0.4629281454</span></div>
<div><span>K_POINTS crystal</span></div>
<div><span>27</span></div>
<div><span> 0.00000000 0.00000000 0.00000000 3.703704e-02</span></div>
<div><span> 0.00000000 0.00000000 0.33333333 3.703704e-02</span></div>
<div><span> 0.00000000 0.00000000 0.66666667 3.703704e-02</span></div>
<div><span> 0.00000000 0.33333333 0.00000000 3.703704e-02</span></div>
<div><span> 0.00000000 0.33333333 0.33333333 3.703704e-02</span></div>
<div><span> 0.00000000 0.33333333 0.66666667 3.703704e-02</span></div>
<div><span> 0.00000000 0.66666667 0.00000000 3.703704e-02</span></div>
<div><span> 0.00000000 0.66666667 0.33333333 3.703704e-02</span></div>
<div><span> 0.00000000 0.66666667 0.66666667 3.703704e-02</span></div>
<div><span> 0.33333333 0.00000000 0.00000000 3.703704e-02</span></div>
<div><span> 0.33333333 0.00000000 0.33333333 3.703704e-02</span></div>
<div><span> 0.33333333 0.00000000 0.66666667 3.703704e-02</span></div>
<div><span> 0.33333333 0.33333333 0.00000000 3.703704e-02</span></div>
<div><span> 0.33333333 0.33333333 0.33333333 3.703704e-02</span></div>
<div><span> 0.33333333 0.33333333 0.66666667 3.703704e-02</span></div>
<div><span> 0.33333333 0.66666667 0.00000000 3.703704e-02</span></div>
<div><span> 0.33333333 0.66666667 0.33333333 3.703704e-02</span></div>
<div><span> 0.33333333 0.66666667 0.66666667 3.703704e-02</span></div>
<div><span> 0.66666667 0.00000000 0.00000000 3.703704e-02</span></div>
<div><span> 0.66666667 0.00000000 0.33333333 3.703704e-02</span></div>
<div><span> 0.66666667 0.00000000 0.66666667 3.703704e-02</span></div>
<div><span> 0.66666667 0.33333333 0.00000000 3.703704e-02</span></div>
<div><span> 0.66666667 0.33333333 0.33333333 3.703704e-02</span></div>
<div><span> 0.66666667 0.33333333 0.66666667 3.703704e-02</span></div>
<div><span> 0.66666667 0.66666667 0.00000000 3.703704e-02</span></div>
<div><span> 0.66666667 0.66666667 0.33333333 3.703704e-02</span></div>
<div><span> 0.66666667 0.66666667 0.66666667 3.703704e-02</span></div>
<div><span>CELL_PARAMETERS {angstrom}</span></div>
<div><span> 12.418376121 0.000000000 0.012838255</span></div>
<div><span> 0.000000000 3.047685209 0.000000000</span></div>
<div><span> -5.492030502 0.000000000 7.786621268</span></div>
<div><span><br>
</span></div>
<div><span> Then I executed pw2wannier90.x in qe-7.0
package and wannier90.x located in the wannier package,
the execution has no problem but the band structure looks
very weird attached below.</span></div>
<div><span><br>
</span></div>
<div><span> I know that the shape of band structure
calculated from the hybrid function should be similar with
that of pbe functional , but there is a rigid shift
between two of them (the calculated bandgap based on HSE
is about 4.5 eV from scf calculation, the energy gap is
about 2.28 eV based on PBE ). But in my case, the
plotting band shape lying on the bottom of conduction
band and bottom of valence band changes, and the the
lowest point of the conduction band is not located at
Gamma point compared with that of pbe calculation
attached below.</span></div>
<div><span><br>
</span></div>
<div><span> </span></div>
<div><span style="line-height: 1.6;"> I don't know why
the band shapes changes and how to solve it? The input
win.file has been attached.</span></div>
<div>
<div><br>
</div>
<div>num_bands = 150</div>
<div>num_wann = 10</div>
<div><br>
</div>
<div>dis_win_max = 22d0</div>
<div>dis_froz_min = -5d0</div>
<div>dis_froz_max = 15d0</div>
<div>dis_num_iter = 1000</div>
<div>dis_mix_ratio = 0.5d0</div>
<div><br>
</div>
<div>num_iter = 400</div>
<div>num_print_cycles = 10</div>
<div><br>
</div>
<div>!SYSTEM</div>
<div>begin atoms_frac</div>
<div>Ga 0.0366214274 0.5000000000
0.7161107456</div>
<div>Ga 0.9633785726 0.5000000000
0.2838892544</div>
<div>Ga 0.2415567616 -0.0000000000
0.6398948438</div>
<div>Ga 0.7584432384 -0.0000000000
0.3601051562</div>
<div>Ge 0.0000000000 0.0000000000
0.0000000000</div>
<div>O 0.1101079368 0.0000000000
0.6956952128</div>
<div>O 0.8898920632 -0.0000000000
0.3043047872</div>
<div>O 0.0585469042 0.5000000000
0.9272169933</div>
<div>O 0.9414530958 0.5000000000
0.0727830067</div>
<div>O 0.8537435172 0.5000000000
0.5370718416</div>
<div>O 0.6611349265 0.5000000000
0.2154100471</div>
<div>O 0.3388650735 0.5000000000
0.7845899529</div>
<div>O 0.1462564828 0.5000000000
0.4629281584</div>
<div>Ga 0.5366214307 0.0000000000
0.7161107535</div>
<div>Ga 0.4633785693 0.0000000000
0.2838892465</div>
<div>Ga 0.7415567530 0.5000000000
0.6398948380</div>
<div>Ga 0.2584432470 0.5000000000
0.3601051620</div>
<div>Ge 0.5000000000 0.5000000000
0.0000000000</div>
<div>O 0.6101079541 0.5000000000
0.6956952567</div>
<div>O 0.3898920459 0.5000000000
0.3043047433</div>
<div>O 0.5585469109 0.0000000000
0.9272170028</div>
<div>O 0.4414530891 0.0000000000
0.0727829972</div>
<div>O 0.3537435256 -0.0000000000
0.5370718546</div>
<div>O 0.1611349374 0.0000000000
0.2154100463</div>
<div>O 0.8388650626 0.0000000000
0.7845899537</div>
<div>O 0.6462564744 -0.0000000000
0.4629281454</div>
<div>end atoms_frac</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>begin projections</div>
<div>Ga:s</div>
<div>Ga:p</div>
<div><span style="line-height: 1.6;">Ge:s</span></div>
<div>Ge:p</div>
<div>O:s</div>
<div>O:p</div>
<div>end projections</div>
<div><br>
</div>
<div>begin unit_cell_cart</div>
<div> 12.418376121 0.000000000 0.012838255</div>
<div> 0.000000000 3.047685209 0.000000000</div>
<div> -5.492030502 0.000000000 7.786621268</div>
<div>end unit_cell_cart</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>!To plot the WF interpolated bandstructure</div>
<div>!site_symmetry = .true.</div>
<div>!write_hr = .true.</div>
<div>!wannier_plot = .true.</div>
<div>!write_xyz = .true.</div>
<div>!restart = plot</div>
<div>!bands_plot = .true.</div>
<div>!bands_num_points = 100</div>
<div><br>
</div>
<div>begin kpoint_path</div>
<div>G -0.00000 0.00000 -0.00000 Y 0.50000 0.50000
0.00000 </div>
<div>Y 0.50000 0.50000 0.00000 F 0.51689 0.52386
0.23235</div>
<div>F 0.51689 0.52386 0.23235 L 0.50000 0.50000
0.50000</div>
<div>L 0.50000 0.50000 0.50000 I 0.54551 0.24194
0.32494</div>
<div>I 0.54551 0.24194 0.32494 I1 0.45449 -0.24194
0.67506</div>
<div>I1 0.45449 -0.24194 0.67506 Z -0.00000 -0.00000
0.50000</div>
<div>Z -0.00000 -0.00000 0.50000 F1 0.48311 0.47614
0.76765 </div>
<div>F1 0.48311 0.47614 0.76765 Y 0.50000 0.50000
0.00000</div>
<div>Y 0.50000 0.50000 0.00000 X1 0.52861 0.27971
-0.01179</div>
<div>X1 0.52861 0.27971 -0.01179 X 0.47139 -0.27971
0.01179</div>
<div>X 0.47139 -0.27971 0.01179 G -0.00000 0.00000
-0.00000</div>
<div>G -0.00000 0.00000 -0.00000 N 0.50000 -0.00000
-0.00000</div>
<div>N 0.50000 -0.00000 -0.00000 M 0.50000 -0.00000
0.50000</div>
<div>M 0.50000 -0.00000 0.50000 G -0.00000 0.00000
-0.00000 </div>
<div>end kpoint_path</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>!KPOINT</div>
<div>mp_grid: 3 3 3</div>
<div><br>
</div>
<div>begin kpoints<span class="Apple-tab-span" style="white-space:pre"> </span></div>
<div>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000</div>
<div>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333</div>
<div>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667</div>
<div>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000</div>
<div>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333</div>
<div>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667</div>
<div>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000</div>
<div>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333</div>
<div>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667</div>
<div>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000</div>
<div>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333</div>
<div>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667</div>
<div>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000</div>
<div>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333</div>
<div>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667</div>
<div>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000</div>
<div>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333</div>
<div>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667</div>
<div>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000</div>
<div>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333</div>
<div>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667</div>
<div>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000</div>
<div>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333</div>
<div>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667</div>
<div>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000</div>
<div>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.33333333</div>
<div>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span>0.66666667<span class="Apple-tab-span" style="white-space:pre"> </span></div>
<div style="">end kpoints</div>
</div>
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<div style="">I guess the pseudopotential I used in pwscf
calculation includes d orbitals of Ge and Ga, but the
projection in win.file concerning s and p orbitals of Ge and
Ga ,which may cause mismatch? I tried add d orbital of Ge
and Ga but it shows error message. So I don't know how to
set the projection and number of wannier functions
resonably?</div>
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</div>
<div style="">Hoping to get your reply. Thank you very much!</div>
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<div style="">Best regards,</div>
<div style=""> Jingjing</div>
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<div><span style="line-height: 1.6;"> </span></div>
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<div style="font-family:'微软雅黑'">
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<div style="padding-bottom:10px;margin-bottom:10px;display:inline-block;">
<div style="color: rgb(49, 53, 59); line-height:
22.4px;">--</div>
<div style="color: rgb(49, 53, 59); line-height:
22.4px;">M.Sc. Jingjing Yu
<div><span style="background-color: rgb(255, 255,
255);"><span style="font-family: Arial, Helvetica,
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orphans: 2; widows: 2;">Universität Leipzig</span><br style="font-family: Arial, Helvetica,
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<span style="font-family: Arial, Helvetica,
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orphans: 2; widows: 2;">Felix-Bloch-Institut für
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<span style="font-family: Arial, Helvetica,
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<span style="font-family: Arial, Helvetica,
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orphans: 2; widows: 2;">04103 Leipzig, Germany</span></span></div>
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