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<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>
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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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