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    <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>
          <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>
          <div style=""><br>
          </div>
          <div style=""><br>
          </div>
          <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>
          <div style=""><br>
          </div>
          <div style="">Hoping to get your reply. Thank you very much!</div>
          <div style=""><br>
          </div>
          <div style=""><br>
          </div>
          <div style="">Best regards,</div>
          <div style=""> Jingjing</div>
          <div><span><br>
            </span></div>
          <div><span><br>
            </span></div>
          <div><span>  </span></div>
          <div><span><br>
            </span></div>
          <div><span><br>
            </span></div>
          <div><span><br>
            </span></div>
          <div><span><br>
            </span></div>
          <div><span><br>
            </span></div>
          <div><br>
          </div>
          <div><span style="line-height: 1.6;"><br>
            </span></div>
          <div><span style="line-height: 1.6;">    </span></div>
          <div><span><br>
            </span></div>
          <div><span>   </span></div>
          <div><span><br>
            </span></div>
          <div> <span> <br>
            </span> </div>
          <div id="ntes-pcmac-signature" style="font-family:'微软雅黑'">
            <div style="font-size:14px; padding: 0; margin:0;">
              <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,
                        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>
              </div>
            </div>
          </div>
        </div>
        <!--😀-->
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      <br>
      <fieldset class="moz-mime-attachment-header"></fieldset>
      <pre class="moz-quote-pre" wrap="">_______________________________________________
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    </blockquote>
    <div class="moz-signature">-- <br>
      <small>Dr. Lorenzo Paulatto<br>
        IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
        phone: +33 (0)1 442 79822 / skype: paulatz<br>
        <a href="http://www.impmc.upmc.fr/~paulatto/"
          class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
        - <a href="https://anharmonic.github.io/"
          class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
        23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
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