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<p>Hello,</p>
<p>I agree with you that the procedure sometimes works, sometimes it
does not. I think the problem is that the wavefunctions at the
points with zero weight have no variational constraint, and
depending of the linear algebra used can converge to something
sensible or not. One could try to modify additional_kpoint.f90 and
set some small but non zero weight to the additional points
(something in the 10^-6 to 10^-10 range). And then renormalize the
sum of the weights.<br>
</p>
<p>Can you try (and most importantly test) this yourself? I won't be
able to do any programming before a few weeks.</p>
<p>There are only a couple of line to change:</p>
<p><span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;">
wk(nkstot_old</span><span
style="color:#af5f00;background-color:#ffffff;">+</span><span
style="color:#b21818;background-color:#ffffff;">1</span><span
style="color:#000000;background-color:#ffffff;">:nkstot_old</span><span
style="color:#af5f00;background-color:#ffffff;">+</span><span
style="color:#000000;background-color:#ffffff;">nkstot_add) </span><span
style="color:#af5f00;background-color:#ffffff;">=</span><span
style="color:#000000;background-color:#ffffff;"> </span><span
style="color:#b21818;background-color:#ffffff;">0._dp</span></span></p>
<div class="moz-cite-prefix">then, the other case :<br>
</div>
<div class="moz-cite-prefix"><span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;">
wk(iq)</span><span
style="color:#af5f00;background-color:#ffffff;">=</span><span
style="color:#b21818;background-color:#ffffff;">0.0d0</span><br>
<span style="color:#000000;background-color:#ffffff;">
</span><br>
</span></div>
<div class="moz-cite-prefix"><span style="font-family:monospace"><br>
</span></div>
<div class="moz-cite-prefix">Instead of zero, you put a small
constant. At the end, add something like</div>
<div class="moz-cite-prefix"> aux = SUM(wk)</div>
<div class="moz-cite-prefix"> CALL mp_sum(aux, intra_pool_sum)</div>
<div class="moz-cite-prefix"> wk = wk/aux<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">hth</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 29/07/2022 21:49, Антон Андреевич
Гавриков wrote:<br>
</div>
<blockquote type="cite" cite="mid:44721659123845@mail.yandex.ru">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div>
<div>
<div>Dear colleagues,</div>
<div> </div>
<div>we have tried to perfom band structure DFT-calculation of
crystall SrTiO3 with hybrid functionals.</div>
<div>When we run tests with silicon from the QE package it was
OK.</div>
<div> </div>
<div>But when we tried SrTiO3 following to the "fake"
procedure in Si example, we've got sharp peaks in band
structure graph.</div>
<div>We have used PBE0 and HSE functionals with US
pseudopotentials. The result was the same.</div>
<div>Furthermore, despite we used nqx1 = 2 nqx2 = 2 nqx3 =
2 in scf-input, </div>
<div>in scf-output there is the record: EXX: q-point mesh:
1 1 1</div>
<div> </div>
<div>Input-file:</div>
<div> </div>
<div>&CONTROL</div>
<div> calculation = "scf"</div>
<div> restart_mode='from_scratch',</div>
<div> prefix = 'SrTiO3',</div>
<div> nstep = 900,</div>
<div> max_seconds = 8.64000e+04</div>
<div> pseudo_dir = "/home/QuantumEspresso/pseudo",</div>
<div> wf_collect = .true.</div>
<div> etot_conv_thr = 1.0d-8</div>
<div> verbosity ='high'</div>
<div>/</div>
<div> </div>
<div>&SYSTEM</div>
<div> ibrav = 1,</div>
<div> a = 3.8931e+00,</div>
<div> nat=5,</div>
<div> ntyp=3,</div>
<div> occupations='smearing',</div>
<div> smearing ='gauss', </div>
<div> degauss = 0.005, </div>
<div> nspin= 1</div>
<div> ecutwfc = 55.0d0</div>
<div> ecutrho = 580.d0 </div>
<div> input_dft = 'hse',</div>
<div> nqx1 = 2 </div>
<div> nqx2 = 2</div>
<div> nqx3 = 2</div>
<div>/</div>
<div> </div>
<div>&ELECTRONS</div>
<div> electron_maxstep = 800</div>
<div> conv_thr = 1.0d-8</div>
<div> mixing_beta = 0.3</div>
<div>/</div>
<div>&IONS</div>
<div>ion_dynamics ='bfgs'</div>
<div>/</div>
<div>&CELL</div>
<div> </div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div>O 15.9994 O.pbesol-n-rrkjus_psl.1.0.0.UPF</div>
<div>Sr 87.6200 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF</div>
<div>Ti 47.8670 Ti.pbesol-spn-rrkjus_psl.1.0.0.UPF</div>
<div> </div>
<div>ATOMIC_POSITIONS {crystal}</div>
<div> O 0.5 0.0 0.5</div>
<div> O 0.5 0.5 0.0</div>
<div> O 0.0 0.5 0.5</div>
<div> Sr 0.0 0.0 0.0</div>
<div> Ti 0.5 0.5 0.5</div>
<div> </div>
<div>K_POINTS automatic </div>
<div> 8 8 8 0 0 0 </div>
<div>ADDITIONAL_K_POINTS tpiba_b </div>
<div> 8 </div>
<div> 0.0000000000 0.0000000000 0.0000000000 20
! GAMMA</div>
<div> 0.0000000000 0.5000000000 0.0000000000 20
! X</div>
<div> 0.5000000000 0.5000000000 0.0000000000 28
! M</div>
<div> 0.0000000000 0.0000000000 0.0000000000 36
! GAMMA</div>
<div> 0.5000000000 0.5000000000 0.5000000000 28
! R</div>
<div> 0.0000000000 0.5000000000 0.0000000000 0
! X</div>
<div> 0.5000000000 0.5000000000 0.0000000000 20
! M</div>
<div> 0.5000000000 0.5000000000 0.5000000000 0
! R</div>
<div> </div>
<div>Would you answer my question, is there a way to get
appropriate band structure picture with hybrid functional
using the "fake" procedure?</div>
<div> </div>
<div>Regards, </div>
<div>Gavrikov Anton, </div>
<div>PhD, researcher,</div>
<div>Saint-Petersburg State University.</div>
</div>
</div>
<div> </div>
<br>
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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/"
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