<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><p class="MsoNormal">Dear all,<span></span></p><p class="MsoNormal"><br></p>

<p class="MsoNormal">I am trying to do a band structure calculation in QE-7.3.1. I
performed an SCF, which successfully converged and produced the
directory Out with all the wavefunction information:<span></span></p>

<p class="MsoNormal">Out</p><p class="MsoNormal"><span style="white-space:normal"><span style="white-space:pre">  </span>system.xml</span></p><p class="MsoNormal"><span style="white-space:normal"><span style="white-space:pre">      </span>system.save</span></p></div></div></div><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"><div dir="ltr"><div dir="ltr"><div dir="ltr"><p class="MsoNormal"><span style="white-space:normal">data-file-schema.xml, occup.txt, charge-density.dat, Au-sp.UPF, O-high.UPF, Cu-sp-high.UPF, wfcup1.dat, wfcup2.dat, wfcup3.dat, etc.., wfcdw1.dat, wfcdw2.dat, wfcdw3.dat, etc…</span></p></div></div></div></blockquote></blockquote><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><br></div>

<p class="MsoNormal">I then tried to do a band structure calculation, which is
supposed to read the charge density from the SCF Out dir. However, I get:<span></span></p>

<p class="MsoNormal"><span> </span></p><p class="MsoNormal"><b>Wavefunctions not found or not readable,
recomputing them from scratch</b></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">so the calculation turns out to be too computationally
expensive. I have ensured the Out directory is the same for SCF and bands
calculations. I have also tried setting</p>

<p class="MsoNormal"><br></p><p class="MsoNormal">startingwfc = 'file'  </p><p class="MsoNormal">startingpot = 'file'<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">and wfcdir = 'Out' or wfcdir = 'Out/system.save'
but nothing seems to work. Here are the relevant inputs/outputs:</p><p class="MsoNormal"><br></p><p class="MsoNormal"><a href="https://drive.google.com/drive/folders/1keS1DFLjvrwuvZ61wjaPV6JPQ47aTPFE?usp=sharing">https://drive.google.com/drive/folders/1keS1DFLjvrwuvZ61wjaPV6JPQ47aTPFE?usp=sharing</a></p><p class="MsoNormal"><br></p><p class="MsoNormal">I kindly ask for
advice.<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">Best,</p><p class="MsoNormal">Sergio Correal</p><p class="MsoNormal">PhD Student, UC San Diego<span></span></p><br><div><br></div></div></div></div></div></div></div>