<div dir="ltr">Dear Aleksandra,<div><br></div><div> I suggest the following.</div><div><br></div><div> For ph.x:</div><div> </div><div> Title line</div><div> &INPUT</div><div> outdir = 'your output dir'</div><div> prefix = 'must be the prefix of your pw.x input'</div><div> ldisp=.true.</div><div> nq1=4</div><div> nq2=4</div><div> nq3=4</div><div> /</div><div><br></div><div> For q2r.x:</div><div><br></div><div> &INPUT</div><div> fildyn='matdyn' ! the prefix of the dynamical matrices produced by ph.x</div><div> flfrc='name.ifc' ! any output name for the IFC file</div><div> zasr='crystal' ! or any acoustic sum rule you want </div><div> /</div><div><br></div><div> For matdyn.x</div><div><br></div><div> &INPUT</div><div> asr='crystal' ! the same acoustic sum rule used in q2r</div><div> flfrc='name.ifc' ! the output file of qr2.x</div><div> q_in_band_form=.true.</div><div> /</div><div> 3</div><div> 0.5 0.5 0.5 n1 ! n1 is the number of points you want in between 0.5 0.5 0.5 and 0.0 0.0 0.0<br></div><div> 0.0 0.0 0.0 n2 ! n2 is the number of points you want in between 0.0 0.0 0.0 and 0.5 0.5 0.0</div><div> 0.5 0.5 0.0 1 </div><div><br></div><div>Best regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Em dom., 18 de set. de 2022 às 10:15, Aleksandra Oranskaia <<a href="mailto:aleksandra.oranskaia@kaust.edu.sa">aleksandra.oranskaia@kaust.edu.sa</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><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"><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">https://cpms.kaust.edu.sa/</a></div></div></div></div></div>
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