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<p>Hello,</p>
<p>q2r does Fourier transform of the dynamical matrices: it can only
work with a uniform grid of q-points (ldisp=.true.)</p>
<p>If a subset of your q-points form a regular grid, or at least the
irreducible wedge of one, you can extract those dynamical
matrices, eventually generate the stars with q2qstar.x and then
feed them to q2r.x</p>
<p>hth<br>
</p>
<div class="moz-cite-prefix">On 18/09/2022 15:14, Aleksandra
Oranskaia wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CALTr3466CHhQ+QNSXQueP4HgQSTUha=n8jodyY2=CuN8kQ91UA@mail.gmail.com">
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<div>Dear QE-community,</div>
<div><br>
</div>
<div>Can please someone suggest the input for q2r.x for the
following case:</div>
<div><br>
</div>
<div>ph.x input</div>
<div>&inputph<br>
</div>
<div>...</div>
<div>ldisp = .False., qplot = .True.</div>
<div>...</div>
<div>/</div>
<div>5</div>
<div>0.5 0.5 0.5 1 !1st<br>
</div>
<div>0.25 0.25 0.25 1<br>
</div>
<div>0.0 0.0 0.0 1 !2nd<br>
</div>
<div>0.25 0.25 0.0 1<br>
</div>
<div>0.5 0.5 0.0 1 !3rd<br>
</div>
<div><br>
</div>
<div>How to feed them q2r.x? I want to continue with the phonon
bands exactly in between (0.5 0.5 0.5) - (0.0 0.0 0.0) - (0.5
0.5 0.0) using the calculation for five q-points, but am stuck
with the q2r input.</div>
<div><br>
</div>
<div>I tried this (and other options) but it did not work:</div>
<div>&input</div>
<div>...<br>
/<br>
1 1 1<br>
5<br>
file.G1<br>
file.G2</div>
<div>file.G3<br>
</div>
<div>file.G4</div>
<div>file.G5</div>
<div><br>
</div>
<div><br>
</div>
<div>I will be very happy with the hints. Thank you!<br>
</div>
<div>-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div>Best wishes,</div>
<div>Al.<span
style="border-collapse:separate;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px"><span
style="text-align:-webkit-auto">,</span></span> phd
candidate in chemical sciences<br>
'I.. a universe of atoms, an atom in the universe'
(Richard P. Feynman)<br>
<a href="https://cpms.kaust.edu.sa/" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">https://cpms.kaust.edu.sa/</a></div>
</div>
</div>
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<br>
<div>
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<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>
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