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Thanks very much for thre clarification. It did really help and I got all results and graphs as expected.<BR>
<BR>
Regards.<BR> <BR>
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From: giovanni.cantele@na.infn.it<BR>Date: Thu, 4 Mar 2010 10:44:46 +0100<BR>To: pw_forum@pwscf.org<BR>Subject: Re: [Pw_forum] graphene band structure graph<BR><BR><BR>
<DIV>
<DIV>On Mar 3, 2010, at 9:04 PM, Elie Moujaes wrote:</DIV><BR class=ecxApple-interchange-newline>
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<DIV class=ecxhmmessage 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>
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<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></DIV><BR> <br /><hr />Got a cool Hotmail story? <a href='http://clk.atdmt.com/UKM/go/195013117/direct/01/' target='_new'>Tell us now</a></body>
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