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<p class="MsoNormal"><span lang="EN-US">Dear users,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I’ve been trying to create a fatband plot of my material following the tutorial shown here:
</span><a href="https://pranabdas.github.io/espresso/hands-on/kpdos">k-resolved DOS • Quantum Espresso Tutorial (pranabdas.github.io)</a><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Using the suggested input for projwfc.in and executing projwfc.x I get the following namelist error:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">“<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> Error in routine do_projwfc (1):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> reading projwfc namelist<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> “<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">my input file looks as follows:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&PROJWFC<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> outdir = '.'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> prefix = '0p_fatband'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> degauss = 0.036748<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> DeltaE = 0.005<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> kresolveddos = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I know from the documentation that this error is caused by misspelling/ wrong input values for parameters – but I just cant figure out what’s wrong with this input file? I cross-checked the spellings & input values with
the documentation at </span><a href="https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html"><font color="red"><b>MailScanner has detected a possible fraud attempt from "www.quantum-espresso.org" claiming to be</b></font> projwfc.x: input description (quantum-espresso.org)</a><span lang="EN-US">, removed tags which were left at their default values in the hope that might fix it..
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am now hoping that somebody who has done these calculations before might be able to spot the error.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you in advance - I appreciate your help!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best wishes,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Ben Gade<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Chemistry PhD Student @ University of St Andrews<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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