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<div>Dear QE users, </div>
<div><br>
</div>
<div>I want to calculated the band structure of my system with HSE hybrid functional.</div>
<div>As far as I know, we should run scf with HSE first, and then run the bands.x, because the HSE is not implemented in nscf.</div>
<div>I am not sure that the K-point setting in scf file.</div>
<div>How to generate the K-mesh with weight?</div>
<div>and how to generate the K-point with zero weight.</div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">here is my scf.in file. </span></div>
<div><br>
</div>
<div>&CONTROL</div>
<div> calculation='scf' ,</div>
<div> outdir='/home/qeuser/Clarence/hse/2-2' ,</div>
<div> prefix='2-2' ,</div>
<div> pseudo_dir='/home/qeuser/SSSP_acc_PBE' ,</div>
<div> verbosity='low',</div>
<div> etot_conv_thr = 1.0D-5 ,</div>
<div> forc_conv_thr = 1.0D-4 ,</div>
<div> nstep = 200 ,</div>
<div> tstress = .false. ,</div>
<div> tprnfor = .false. ,</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div> ibrav=0,</div>
<div> celldm(1)=14.21676868</div>
<div> nat=8,</div>
<div> ntyp=1,</div>
<div> ecutwfc=30,</div>
<div> ecutrho=240,</div>
<div> input_dft='HSE',</div>
<div> occupations='smearing',</div>
<div> smearing = 'mp' ,</div>
<div> degauss = 0.02 ,</div>
<div> nosym = .true. ,</div>
<div> nqx1 = 1,</div>
<div> nqx2 = 1 ,</div>
<div> nqx3 = 1,</div>
<div>/</div>
<div><br>
</div>
<div>&ELECTRONS</div>
<div> conv_thr=1d-07,</div>
<div> mixing_beta=0.3d0,</div>
<div> electron_maxstep = 1000 ,</div>
<div> mixing_mode = 'local-TF' ,</div>
<div>/</div>
<div>&IONS</div>
<div> ion_dynamics = 'bfgs' </div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> c 74.921600d0 c.pbe-n-rrkjus_psl.0.2.UPF</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {crystal}</div>
<div>c 0.166666658 0.083333349 0.467020043</div>
<div>c 0.333333314 0.416666662 0.532979983</div>
<div>c 0.166666701 0.583333309 0.467020048</div>
<div>c 0.333333383 0.916666663 0.532979972</div>
<div>c 0.666666637 0.083333364 0.467020022</div>
<div>c 0.833333291 0.416666682 0.532979960</div>
<div>c 0.666666667 0.583333312 0.467020023</div>
<div>c 0.833333349 0.916666660 0.532979949</div>
<div><br>
</div>
<div>CELL_PARAMETERS {alat}</div>
<div> 0.957551539 -0.000000003 0.000000090</div>
<div> -0.478775772 0.829263972 -0.000000068</div>
<div> 0.000000267 -0.000000079 2.806956445</div>
<div><br>
</div>
<div>K_POINTS crystal</div>
<div> 70</div>
<div>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.0555556</div>
<div>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.2009814<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.4019629<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0<span class="Apple-tab-span" style="white-space:pre"> </span>-0.6029443<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.0555556</div>
<div>0.174055<span class="Apple-tab-span" style="white-space:pre"> </span>0.1004907<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.174055<span class="Apple-tab-span" style="white-space:pre"> </span>0.3014722<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.174055<span class="Apple-tab-span" style="white-space:pre"> </span>0.5024536<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.174055<span class="Apple-tab-span" style="white-space:pre"> </span>-0.5024536<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.174055<span class="Apple-tab-span" style="white-space:pre"> </span>-0.3014722<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.174055<span class="Apple-tab-span" style="white-space:pre"> </span>-0.1004907<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.3481101<span class="Apple-tab-span" style="white-space:pre"> </span>0.2009814<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.3481101<span class="Apple-tab-span" style="white-space:pre"> </span>0.4019629<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.3481101<span class="Apple-tab-span" style="white-space:pre"> </span>0.6029443<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.3481101<span class="Apple-tab-span" style="white-space:pre"> </span>-0.4019629<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.3481101<span class="Apple-tab-span" style="white-space:pre"> </span>-0.2009814<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>0.3481101<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>-0.5221651<span class="Apple-tab-span" style="white-space:pre"> </span>-0.3014722<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.0555556</div>
<div>-0.5221651<span class="Apple-tab-span" style="white-space:pre"> </span>-0.1004907<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>-0.5221651<span class="Apple-tab-span" style="white-space:pre"> </span>0.1004907<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.1111111</div>
<div>-0.5221651<span class="Apple-tab-span" style="white-space:pre"> </span>-0.9044165<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.0555556</div>
<div> 0.0000000000 0.0000000000 0.0000000000 0</div>
<div> 0.0277777778 0.0000000000 0.0000000000 0</div>
<div> 0.0555555556 0.0000000000 0.0000000000 0</div>
<div> 0.0833333333 0.0000000000 0.0000000000 0</div>
<div> 0.1111111111 0.0000000000 0.0000000000 0</div>
<div> 0.1388888889 0.0000000000 0.0000000000 0</div>
<div> 0.1666666667 0.0000000000 0.0000000000 0</div>
<div> 0.1944444444 0.0000000000 0.0000000000 0</div>
<div> 0.2222222222 0.0000000000 0.0000000000 0</div>
<div> 0.2500000000 0.0000000000 0.0000000000 0</div>
<div> 0.2777777778 0.0000000000 0.0000000000 0</div>
<div> 0.3055555556 0.0000000000 0.0000000000 0</div>
<div> 0.3333333333 0.0000000000 0.0000000000 0</div>
<div> 0.3611111111 0.0000000000 0.0000000000 0</div>
<div> 0.3888888889 0.0000000000 0.0000000000 0</div>
<div> 0.4166666667 0.0000000000 0.0000000000 0</div>
<div> 0.4444444444 0.0000000000 0.0000000000 0</div>
<div> 0.4722222222 0.0000000000 0.0000000000 0</div>
<div> 0.5000000000 0.0000000000 0.0000000000 0</div>
<div> 0.4833330000 0.0333330000 0.0000000000 0</div>
<div> 0.4666660000 0.0666660000 0.0000000000 0</div>
<div> 0.4499990000 0.0999990000 0.0000000000 0</div>
<div> 0.4333320000 0.1333320000 0.0000000000 0</div>
<div> 0.4166650000 0.1666650000 0.0000000000 0</div>
<div> 0.3999980000 0.1999980000 0.0000000000 0</div>
<div> 0.3833310000 0.2333310000 0.0000000000 0</div>
<div> 0.3666640000 0.2666640000 0.0000000000 0</div>
<div> 0.3499970000 0.2999970000 0.0000000000 0</div>
<div> 0.3333300000 0.3333300000 0.0000000000 0</div>
<div> 0.3174571429 0.3174571429 0.0000000000 0</div>
<div> 0.3015842857 0.3015842857 0.0000000000 0</div>
<div> 0.2857114286 0.2857114286 0.0000000000 0</div>
<div> 0.2698385714 0.2698385714 0.0000000000 0</div>
<div> 0.2539657143 0.2539657143 0.0000000000 0</div>
<div> 0.2380928571 0.2380928571 0.0000000000 0</div>
<div> 0.2222200000 0.2222200000 0.0000000000 0</div>
<div> 0.2063471429 0.2063471429 0.0000000000 0</div>
<div> 0.1904742857 0.1904742857 0.0000000000 0</div>
<div> 0.1746014286 0.1746014286 0.0000000000 0</div>
<div> 0.1587285714 0.1587285714 0.0000000000 0</div>
<div> 0.1428557143 0.1428557143 0.0000000000 0</div>
<div> 0.1269828571 0.1269828571 0.0000000000 0</div>
<div> 0.1111100000 0.1111100000 0.0000000000 0</div>
<div> 0.0952371429 0.0952371429 0.0000000000 0</div>
<div> 0.0793642857 0.0793642857 0.0000000000 0</div>
<div> 0.0634914286 0.0634914286 0.0000000000 0</div>
<div> 0.0476185714 0.0476185714 0.0000000000 0</div>
<div> 0.0317457143 0.0317457143 0.0000000000 0</div>
<div> 0.0158728571 0.0158728571 0.0000000000 0</div>
<div> 0.0000000000 0.0000000000 0.0000000000 0</div>
<div><br>
</div>
<div><br>
</div>
<div>Many thanks!</div>
<div><br>
</div>
<div>Clarence</div>
<div>PhD student</div>
<div>City University of Hong Kong</div>
<br>
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