<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Oct 31, 2013, at 10:17 AM, ehsan targholi <<a href="mailto:targholi@gmail.com">targholi@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; ">hi</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; ">i calculate dos of graphene. but the result of it not coincident with reference . my input for dos calculation is:</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; "><span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; ">&dos</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; "> prefix='gs24'</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; "> outdir='/home/ehsan/espresso-5.0/tmp/'</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; "> fildos='gs24.dos',</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; "> Emin=-25.0, Emax=25.0, DeltaE=0.1</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; ">/</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; "><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; ">and result is attached. so as you see in the attached picture, the positive region of my calculation have not any peak but the reference of graphene dos have peak. pleas guide me</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; "><span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; ">have a good day</span><br style="line-height: 15.59375px; outline: none; font-family: Helvetica, Arial, sans-serif; font-size: 13px; ">
<span style="font-family: Helvetica, Arial, sans-serif; font-size: 13px; line-height: 15.59375px; ">ehsan targholi</span><br></div>
<span><dos.jpg></span>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><div><br></div><br><div apple-content-edited="true">
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div>The input for nscf would be more explicative, since the dos.x run is just a post-processing of the data produced at the</div><div>pw.x level.</div><div><br></div><div>However, it seems to me that:</div><div>1) you did not include "empty" bands, so you obtain zero DOS at E > 0</div><div>2) you did not run, after self-consistency, a non self-consistent calculation with a much denser k-point grid. Indeed, the</div><div>"irregular" shape of the DOS (with so many "unphysical" peaks) usually comes from an insufficient sampling of</div><div>the Brillouin zone. What you should do is to increase the k-point grid with respect to self-consistency</div><div>(try for example, 8x8x1, 12x12x1, 24x24x1, …. to see how the resulting DOS changes) until the result is converged.</div><div><br></div><div>Giovanni<br class="Apple-interchange-newline"><br></div><div><br></div><div>--</div><div><div><br></div><div>**** PLEASE NOTICE THE NEW E-MAIL ADDRESS: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a></div></div><div><br></div><div><div>Giovanni Cantele, PhD</div><div>CNR-SPIN</div><div>c/o Dipartimento di Scienze Fisiche</div><div>Universita' di Napoli "Federico II"</div><div>Complesso Universitario M. S. Angelo - Ed. 6</div><div>Via Cintia, I-80126, Napoli, Italy</div><div>Phone: +39 081 676910</div><div>Skype contact: giocan74</div><div><br></div><div>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a></div><div>Web page: <a href="http://people.na.infn.it/~cantele">http://people.na.infn.it/~cantele</a></div><div> <a href="http://www.nanomat.unina.it">http://www.nanomat.unina.it</a></div></div></span></div></span></div></span></div></span></span>
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