<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Apr 19, 2011, at 8:17 AM, Mahdi Faqieh nasiri wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;"><span class="Apple-style-span" style="font-family: arial, helvetica, clean, sans-serif; line-height: 15px; "><table cellspacing="0" cellpadding="0" border="0" style="border-collapse: collapse; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; font-size: inherit; line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; display: table; "><tbody style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; "><tr style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; display: table-row; vertical-align: inherit; "><td valign="top" style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; display: table-cell; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; font:
inherit; "><div id="yiv746280980" style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0px; line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; "><table cellspacing="0" cellpadding="0" border="0" id="yiv746280980bodyDrftID" class="yiv746280980" style="border-collapse: collapse; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; font-size: inherit; line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; display: table; "><tbody style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; "><tr style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; display: table-row; vertical-align: inherit; "><td id="yiv746280980drftMsgContent" style="line-height: 1.2em; outline-style: none;
outline-width: initial; outline-color: initial; display: table-cell; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; font: inherit; font-family: arial; font-size: 10pt; ">Dear all,<br style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; "><span id="yiv746280980result_box" class="yiv746280980long_text" style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; "><span title="من دارم تلاش میکنم باند استراکچر گرافن را رسم کنم." style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; background-color: rgb(255, 255, 255); ">I'm trying to draw Graphene band structure.<br><span class="Apple-style-span" style="font-family: arial, helvetica, clean, sans-serif; line-height: 15px; ">i do "calculation= "scf" "bands'" and a define a K-path.<br style="line-height: 1.2em;
outline-style: none; outline-width: initial; outline-color: initial; ">Then execute bands.x. and plotband.x.<br style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; ">but the graph in M-K is <span id="yiv1658461618result_box" class="yiv1658461618short_text" lang="en" style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; "><span title="Click for alternate translations" class="yiv1658461618hps" style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; ">Completely</span> <span title="Click for alternate translations" class="yiv1658461618hps" style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; ">different</span> <span title="Click for alternate translations" class="yiv1658461618hps" style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color:
initial; ">with TB graph</span></span>.<br style="line-height: 1.2em; outline-style: none; outline-width: initial; outline-color: initial; ">please take a look to this files.</span></span></span></td></tr></tbody></table></div></td></tr></tbody></table></span><br>Mahdi Faghih nasiri<br>
MSC,<br>
Guilan University,<br>
Rasht, Iran.</td></tr></tbody></table><span><3.rar></span><span><bands 1.jpg></span>_______________________________________________<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-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; font-size: medium; "><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>As far as I understand, the path you follow is K-G-M-K.</div><div>Not sure about that, but maybe you chose the "wrong" M point. While any path within the BZ is acceptable,</div><div>the comparison with other calculations needs you follow exactly the same (or an equivalent) path.</div><div>Please refer to the attached pdf, but basically, the band structure you expect is (or should be!) obtained</div><div>if you replace your M=(0,0.58) with M'=(0.5,0.29).</div><div><br></div><div>Giovanni</div><div><br></div><div><br></div><div>PS just to point out that using free software should be everywhere encouraged,</div><div>the attached plot was produced in 5 minutes using the GeoGebra software.</div><div><br></div><div></div></span></div></span></div></span></span></div></body></html>