<div dir="ltr">Dear Dr. Apsi,<div><br></div><div>Thank you for the explanation.</div><div><br></div><div>I considered the Fermi energy value from Non-self consistent calculation (NSCF).</div><div>As you say broadening is responsible for these few states on the fermi energy, will it be helpful if I change the smearing type???</div><div>(Pardon me if the question is pointless, I am not yet very good with the core physics stuff)</div><div><br></div><div>I have used m-v smearing for the calculations, what if I use the tetrahedra or other smearing method... will it be helpful to avoid this issue ??<br></div><div>Requesting your insight, please.</div><div><br></div><div><br></div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)">Sincerely,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)">B S Bhushan,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)">Ph.D Scholar,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)">ABV- Indian Institute of Information Technology and Management, Gwalior.</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)"><a href="http://www.bsbhushan.com/" target="_blank" style="color:rgb(17,85,204)">www.bsbhushan.com</a></div>
<div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 22, 2018 at 2:42 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear B S Bhushan,<br>
<br>
To me it looks like<br>
<br>
1) QE/PWscf sets the Fermi level in the band gap, at some arbitrary energy just so that the number of electrons is conserved: It could be higher (but hardly lower). This is normal, as the energy position is not specifically defined so long as the number of electrons is correct (or, the Fermi level can be anywhere in the band gap just as it is far enough from the valence and conduction band edges)<br>
<br>
2) the program to calculate DOS does not realign the Fermi energy, so with the broadening there appears some intensity at the Fermi energy<br>
<br>
After you check that this is the correct assumption (for example that the occupation of all bands is either 0 or 1), you can manually shift the Fermi energy to mid-gap in the plots; or, some people do not show the Fermi energy at all in systems with gap but align the energy scale so that the top of the valence band ("valence band maximum", "VBM") is at zero.<br>
<br>
Which value of Fermi energy do you use actually, the one from the self-consistent or non-self-consistent calculation?<br>
<br>
Greetings from Sunny Paris,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Mon, 21 May 2018, B S Bhushan wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Experts,<br>
I am analyzing doped graphene using pbe functional.<br>
Where, I end up having contradictory DOS and Band structure.<br>
<br>
The Band structure shows a small band gap at the fermi level, however, the DOS shows few states on the fermi level.<br>
<br>
What should I call the system in such cases, metallic or semi-metall<wbr>ic or semi-conducting ???<br>
<br>
or have I done something wrong ???<br>
<br>
The link below contains the figures and input scripts used by me.<br>
<a href="https://drive.google.com/open?id=11Q7xfMGCHJDUlPK0amTnWO-y4R70ZQWj" rel="noreferrer" target="_blank">https://drive.google.com/open?<wbr>id=11Q7xfMGCHJDUlPK0amTnWO-y4R<wbr>70ZQWj</a> <br>
<br>
Please suggest.<br>
<br>
<br>
Sincerely,<br>
B S Bhushan,<br>
Ph.D Scholar,<br>
ABV- Indian Institute of Information Technology and Management, Gwalior.<br>
<a href="http://www.bsbhushan.com" rel="noreferrer" target="_blank">www.bsbhushan.com</a><br>
<br>
<br>
</blockquote>
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