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<p>Hi,</p>
<p><br /></p>
<p> You need not to mention this explicitly this in your input folder (wfcdir = 'Out/system.save/') . Also change our output to ( outdir = './out/') . This should work . If not working let me know. This is my watsapp no . 6909539515 . Feel free to contact.</p>
<p><br /></p>
<p> RegardS,</p>
<p>shivam ,</p>
<p>IIT BOMBAY</p>
<p id="reply-intro">On 2025-09-27 23:56, Sergio Correal Lopez via users wrote:</p>
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<p class="v1MsoNormal">Dear all,<span></span></p>
<p class="v1MsoNormal"> </p>
<p class="v1MsoNormal">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="v1MsoNormal">Out</p>
<p class="v1MsoNormal"><span style="white-space: normal;"><span style="white-space: pre;"> </span>system.xml</span></p>
<p class="v1MsoNormal"><span style="white-space: normal;"><span style="white-space: pre;"> </span>system.save</span></p>
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<p class="v1MsoNormal"><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>
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<p class="v1MsoNormal">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="v1MsoNormal"><span> </span></p>
<p class="v1MsoNormal"><strong>Wavefunctions not found or not readable, recomputing them from scratch</strong></p>
<p class="v1MsoNormal"><span> </span></p>
<p class="v1MsoNormal">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="v1MsoNormal"> </p>
<p class="v1MsoNormal">startingwfc = 'file' </p>
<p class="v1MsoNormal">startingpot = 'file'<span></span></p>
<p class="v1MsoNormal"><span> </span></p>
<p class="v1MsoNormal">and wfcdir = 'Out' or wfcdir = 'Out/system.save' but nothing seems to work. Here are the relevant inputs/outputs:</p>
<p class="v1MsoNormal"> </p>
<p class="v1MsoNormal"><a href="https://drive.google.com/drive/folders/1keS1DFLjvrwuvZ61wjaPV6JPQ47aTPFE?usp=sharing" target="_blank" rel="noopener noreferrer">https://drive.google.com/drive/folders/1keS1DFLjvrwuvZ61wjaPV6JPQ47aTPFE?usp=sharing</a></p>
<p class="v1MsoNormal"> </p>
<p class="v1MsoNormal">I kindly ask for advice.<span></span></p>
<p class="v1MsoNormal"><span> </span></p>
<p class="v1MsoNormal">Best,</p>
<p class="v1MsoNormal">Sergio Correal</p>
<p class="v1MsoNormal">PhD Student, UC San Diego<span></span></p>
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