<div dir="auto"><div>Hello, Wang <div dir="auto">I think, May be you didn't mention Emin and Emax in projwfc input file.</div><div dir="auto"><br></div><div dir="auto">Regards</div><div dir="auto">Jayraj Anadani</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 12 May, 2024, 7:15 pm wangzongyi via users, <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><p style="font-size:14px">Dear all</p><p style="font-size:14px">I am running a calculation example of Al which is given on QE's tutorian website <span><a href="https://pranabdas.github.io/espresso/hands-on/pdos" target="_blank" rel="noreferrer">https://pranabdas.github.io/espresso/hands-on/pdos</a></span></p><p style="font-size:14px">I am trying to compute the projected density of states .</p><p style="font-size:14px">Firstly, I sbatched the calculation in the following squeue.</p><p style="font-size:14px"><span>pw.x < <a href="http://al_vc_relax.in" target="_blank" rel="noreferrer">al_vc_relax.in</a> > al_vc_relax.out</span></p><p style="font-size:14px"><span>pw.x < <a href="http://al_scf.in" target="_blank" rel="noreferrer">al_scf.in</a> > al_scf.out</span></p><p style="font-size:14px"><span>pw.x < <a href="http://al_nscf.in" target="_blank" rel="noreferrer">al_nscf.in</a> > al_nscf.out</span></p><p style="font-size:14px"><span>dos.x < <a href="http://al_dos.in" target="_blank" rel="noreferrer">al_dos.in</a> > al_dos.out</span></p><p style="font-size:14px"><span>pw.x < <a href="http://al_bands.in" target="_blank" rel="noreferrer">al_bands.in</a> > al_bands.out</span></p><p style="font-size:14px"><span><span>bands.x < <a href="http://al_bands_pp.in" target="_blank" rel="noreferrer">al_bands_pp.in</a> > al_bands_pp.out</span><br></span></p><p style="font-size:14px"><span><span>projwfc.x < <a href="http://al_projwfc.in" target="_blank" rel="noreferrer">al_projwfc.in</a> > al_projwfc.out</span><br></span></p><p style="font-size:14px">and I finally use the python shell to draw the projected density of states. However, the picture expressed is different from the picture given in the example.</p><p style="font-size:14px"><br></p><p style="font-size:14px">Then I cut down several steps, I submitted</p><p><span>pw.x < <a href="http://al_scf.in" target="_blank" rel="noreferrer">al_scf.in</a> > al_scf.out</span></p><p><span>pw.x < <a href="http://al_nscf.in" target="_blank" rel="noreferrer">al_nscf.in</a> > al_nscf.out</span></p><p><span>projwfc.x < <a href="http://al_projwfc.in" target="_blank" rel="noreferrer">al_projwfc.in</a> > al_projwfc.out</span></p><p style="font-size:14px">followed by the python shell. What is different? The picture output by the program become correct!</p><p style="font-size:14px"><br></p><p style="font-size:14px">This really puzzled me. I am wondering whether there is some calcalation steps which can be never put into a single file(the same dictory) or they will influence the correction of the each other? Could you please help me?</p><p style="font-size:14px">Thank you very much!</p><p style="font-size:14px"><br></p><p style="font-size:14px">Zongyi Wang</p></div>_______________________________________________<br>
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