<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 11/mag/2011, alle ore 11.58, Gabriele Sclauzero ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>How different are your optimized structural parameters from those reported in the literature? <div>Looking at your input file, I would suggest to test convergence with degauss, maybe 0.05 (Rydberg!) is too large. </div></div></blockquote><div><br></div><div>Moreover smearing is not needed for diamond, since it has a large band gap, while graphene could also be converged without smearing or with a very small spread.</div><br><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Also try shifted k-points meshes, they should give faster convergence.</div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br></div><div><br><div><div>Il giorno 06/mag/2011, alle ore 11.20, Alexander G. Kvashnin ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear PWSCF community<br>
<br>
In my study I got a problem which I can't solve by myself,<br>
unfortunately. I hope you can give me some tips where I made a<br>
mistake. I have to to investigate the energy difference between<br>
graphite and diamond, but I can't get trusted result.First of all, I<br>
used LDA PP (PZ), I tested it by subsequently increasing of energy<br>
cutoff (from 30 Ry to 120 Ry) as well as increasing of k-points mesh<br>
(4x4x1 for graphite, 4x4x4 for diamond; 6x6x2 for graphite, 6x6x6 for diamond;<br>8x8x3 for graphite, 8x8x8 for diamond; 10x10x4 for graphite, 10x10x10 for diamond).<br>I got the difference
between energies of diamond and graphite and tried to understand it<br>
trend (please, see attached figure). As you can see from the figure<br>
difference between energy diamond and graphite is almost zero so I<br>
can't say with confidence what structure is more favorable.<br>
This result different from other theoretical and experimental<br>
studies, therefore it seems that I did something wrong...<br>
<br>
My result: ~ 0.001±0.001 eV/atom<br>
<br>
_______________________________________________<div id=":sp"><br>
| Energy difference (eV/atom) | Method | Reference |<br>
| 0.03 |Experiment | PRB29_6996 |<br>
| 0.01 | LDA-PP | PRB29_6996 |<br>
| 0.04 | LDA-PP | PRB54_14994|<br>
-----------------------------------------------------------------------------------<br>
<br>
Input files for diamond and graphite are attached to the letter.</div><br clear="all"><br>-- <br><div><font face="arial,helvetica,sans-serif">Sincerely yours</font></div><div><b><font face="arial,helvetica,sans-serif">Alexander G. Kvashnin</font></b></div>
<div><font face="arial,helvetica,sans-serif">--------------------------------------------------------------------------------------------------------------------------------</font></div><div><font face="arial,helvetica,sans-serif">First year of master degree study</font></div>
<div><font face="arial,helvetica,sans-serif">Moscow Institute of Physics and Technology </font><a href="http://mipt.ru/" target="_blank"><font face="arial,helvetica,sans-serif">http://mipt.ru/</font></a></div><div>
<font face="arial,helvetica,sans-serif">141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia</font><font face="arial,helvetica,sans-serif"><br></font></div><div><font face="arial,helvetica,sans-serif"><br></font></div>
<div><font face="arial,helvetica,sans-serif">Junior research scientist</font><font face="arial,helvetica,sans-serif"><br></font></div><div><font face="arial,helvetica,sans-serif">Technological Institute for Superhard </font></div>
<div><font face="arial,helvetica,sans-serif">and Novel Carbon Materials </font><a href="http://www.ntcstm.troitsk.ru/" target="_blank"><font face="arial,helvetica,sans-serif">http://www.ntcstm.troitsk.ru/</font></a></div>
<div><font face="arial,helvetica,sans-serif">142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia</font></div><div><font face="arial,helvetica,sans-serif">================================================================</font></div>
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<span><input_diamond.opt></span><span><input_graphite.opt></span><span><Energy_difference.GIF></span>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; 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><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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<br></div></div>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br><div>
<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-align: 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; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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