<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Mar 3, 2010, at 9:04 PM, Elie Moujaes wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><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 class="hmmessage" style="font-size: 10pt; font-family: Verdana; ">Dear all, <br>I got the band structure of graphene and I guess it is correct..I am not sure though why there are places with no points! You will find attached the input file and the ps file.<br>Regards <br>Elie<br></div></span></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>What you look on the plot exactly corresponds to what you wrote in your input:</div><div><br></div><div>- the first two "places with no point" correspond to the points:</div><div><div>0.39 0.39 0.00 0.10</div><div>0.40 0.30 0.00 0.10</div></div><div><div>0.41 0.41 0.00 0.10</div><div>it is evident the "misprint" (0.30 instead if 0.40)</div><div><br></div><div>- the third "place with no point" corresponds to:</div><div><div>0.50 0.50 0.00 0.10</div><div>0.50 0.00 0.00 0.10</div></div>where you "jump" from 1/2 1/2 0 to 1/2 0 0</div><div><br></div><div>What bands.x does is to convert YOUR k-point list in such a way that</div><div>x[i+1] = x[i] + | k[i+1] - k[i] |</div><div>where x is the abscissa on the band structure plot whereas k[i] is the i-th k-point vector, and |...| indicates the modulus. So if there are "unwanted" jumps in your</div><div>list, this will result in points that look "unexpectedly" far from each other.</div><div><br></div><div>So, there are not "places with no points". The code is at the moment quite robust in doing exactly what the user asks, I guess that there are ongoing developers' efforts</div><div>in designing it to do what the user wants!!!!!!!! ;-)</div><div><br></div><div>Hope this helps,</div><div><br></div><div> Giovanni</div><div><br></div><div>--</div><div><br></div><div>Dr. Giovanni Cantele<br>Coherentia CNR-INFM and Dipartimento di Scienze Fisiche<br>Universita' di Napoli "Federico II"<br>Complesso Universitario di Monte S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>Phone: +39 081 676910<br>Fax: +39 081 676346<br>E-mail: <a href="mailto:giovanni.cantele@cnr.it">giovanni.cantele@cnr.it</a><br> <a href="mailto:giovanni.cantele@na.infn.it">giovanni.cantele@na.infn.it</a><br>Web: <a href="http://people.na.infn.it/~cantele">http://people.na.infn.it/~cantele</a><br>Research Group: <a href="http://www.nanomat.unina.it/">http://www.nanomat.unina.it</a><br>Skype contact: giocan74</div></span>
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