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Dear Lars,<div><br></div><div>Thanks very much for your help. </div><div><br></div><div>Elie<br><br><div><hr id="stopSpelling">Date: Tue, 2 Aug 2011 22:35:16 +0200<br>From: jenaparadies@googlemail.com<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] electronic DOS for a GB system of 60 atoms<br><br>Dear Elie,<br><br>it looks like you have way too few k-points for your nscf calculation. For a<br>well converged DOS it isnecessary to have sufficient dense k-grid.<br>By increasing the number of k-points you'll see, that the DOS will <br>
be much smoother, because up to know the 'waves' in your DOS <br>doesn't seem to be physical, I think they are artificial and a result of a low<br>k-sampling. <br><br>If the grid is dense enough and your DOS doesn't change anymore you <br>
can also decrease the smearing and improve the behaviour of your spectra<br>close to the gap. <br> <br>Hope that helps<br>Lars<br><br><br><br><br><br><div class="ecxgmail_quote">2011/8/2 Elie Moujaes <span dir="ltr"><<a href="mailto:elie.moujaes@hotmail.co.uk">elie.moujaes@hotmail.co.uk</a>></span><br>
<blockquote class="ecxgmail_quote" style="border-left:1px #ccc solid;padding-left:1ex">
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<span style="color:rgb(42, 42, 42);font-family:'Segoe UI', Tahoma, Verdana, Arial, sans-serif;line-height:17px">Dear all,<div style="line-height:17px"><br style="line-height:17px"></div><div style="line-height:17px">
I am trying to reproduce calculations done on the electronic DOS of a 60 carbon system. I have got that the DOS is around 0.2 at the Fermi level whereas the calculations done previously got that it is exactly zero. In addition their curve seems sharper than mine. I used degauss=0.01 in nscf and scf calculations. the grid for scf was 4 4 1 whilst it was 9 9 1 for nscf. You will find attached the ps file of the DOS. Can anyone advise me on that?</div>
<div style="line-height:17px"><br style="line-height:17px"></div><div style="line-height:17px">Thanks</div><div style="line-height:17px"><br style="line-height:17px"></div><div style="line-height:17px">Elie Moujaes</div><div style="line-height:17px">
<br style="line-height:17px"></div><div style="line-height:17px">University of Nottingham</div><div style="line-height:17px">NG7 2RD</div><div style="line-height:17px">UK</div></span> </div></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Lars Matthes<br>Institut für Festkörpertheorie und -optik<br>Friedrich-Schiller-Universität Jena<br>Max-Wien-Platz 1<br>07743 Jena<br>Germany<br><br>Phone: +49.3641.947163<br>
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