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<br>Dear <font style="font-size: 12pt;" color="black" face="Helvetica" size="3"><span style="font-weight: normal; font-variant: normal; text-transform: none;"><font style="font-size: 10pt;" size="2"><span style="font-size: 14px;"><font style="font-size: 8pt;" size="1"><span style="font-size: 12px;">Stefano<br></span></font></span></font></span></font><span class="ecxhps"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"></span></span></span></span><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box">If we made calculations with a supercell to treat the case of alloys, we actually aliasing Brillouin zone to the gamma point. </span></span></span></span></span></span>The states of type X are thus in gamma<span class="ecxhps"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box">. My question is how I can identify among the states which we observe in gamma, those from gamma, X or L etc.<br></span></span></span></span></span></span><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">From: baroni@sissa.it<br>Date: Sat, 19 Jan 2013 11:18:32 +0100<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] Band gap<br><br><div><div>On Jan 19, 2013, at 9:24 AM, ramzi alaya wrote:</div><br class="ecxApple-interchange-newline"><blockquote><span class="ecxApple-style-span" style="border-collapse:separate;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;font-size:medium"><span class="ecxApple-style-span" style="font-family:Tahoma;font-size:13px"><div dir="ltr"><div dir="ltr"><br class="ecxApple-interchange-newline">Hi everyone,<br><div dir="ltr">When we want to use a<span class="ecxApple-converted-space"> </span><span id="ecxspans0e0" class="ecxsac">supercell</span><span class="ecxApple-converted-space"> </span>to treat the case of alloys, we<span class="ecxApple-converted-space"> </span><span id="ecxspans0e1" class="ecxsac">are actually folding</span><span class="ecxApple-converted-space"> </span>of the Brillouin zone to the point gamma, how to determine<span class="ecxApple-converted-space"> </span><span class="ecxhps"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box">the energy gap from the band structure<br> (</span></span></span></span></span><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box">? - ? and<span class="ecxApple-converted-space"> </span></span></span></span></span></span></span></span></span></span><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box"><span id="ecxresult_box">? - X)</span></span></span></span></span><i><span style="font-size:12pt;line-height:24px;font-family:'Times New Roman', serif" lang="EN-US"></span></i></span>.</span></span></span></span></span></span></span></span><span style="color:rgb(42, 42, 42);font-family:'Segoe UI', Tahoma, Verdana, Arial, sans-serif;line-height:17px;background-color:rgb(255, 255, 255)"><br></span></div></div></div></span></span></blockquote><div><br></div>As usual, I would say: E(gap)=E(LUMO)-E(HOMO)</div><div><br></div><div>SB<br><div><br></div></div><div>
<span class="ecxApple-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;font-size:medium"><span class="ecxApple-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;font-size:medium"><div style="word-wrap:break-word"><span class="ecxApple-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;font-size:medium"><div style="word-wrap:break-word"><span class="ecxApple-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"><div style="word-wrap:break-word"><span class="ecxApple-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"><div style="word-wrap:break-word"><span class="ecxApple-style-span" style="font-size:medium;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"><div style="word-wrap:break-word"><div><span class="ecxApple-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"><span class="ecxApple-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"><div style="word-wrap:break-word"><div><div><span class="ecxApple-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"><span class="ecxApple-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"><div style="word-wrap:break-word"><div><div style=""><div style="font-size:14px"><font class="ecxApple-style-span" size="3"><span class="ecxApple-style-span" style="font-size:12px">---</span></font></div><div style="font-size:14px"><font class="ecxApple-style-span" size="3"><span class="ecxApple-style-span" style="font-size:12px">Stefano Baroni - </span></font><span class="ecxApple-style-span" style="font-size:12px"> </span><span class="ecxApple-style-span" style="font-size:12px"><a href="http://stefano.baroni.me/" target="_blank">http://stefano.baroni.me</a>, </span><span class="ecxApple-style-span" style="font-size:12px">stefanobaroni (skype)</span></div><div style="font-size:14px"><span class="ecxApple-style-span" style="font-size:12px"></span><font class="ecxApple-style-span" size="3"><span class="ecxApple-style-span" style="font-size:12px">on leave of absence from SISSA, Trieste, </span></font><span class="ecxApple-style-span" style="font-size:12px">presently at the Department of Materials, EPF Lausanne (until March 2013)</span></div><div style="font-size:14px"><font class="ecxApple-style-span" size="3"><span class="ecxApple-style-span" style="font-size:12px"><br></span></font></div></div></div></div></span></span></div></div></div></span></span></div></div></span><span class="ecxApple-style-span" style="font-size:12px">I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck</span></div></span><br class="ecxApple-interchange-newline"></div></span><br class="ecxApple-interchange-newline"></div></span><br class="ecxApple-interchange-newline"></div></span><br class="ecxApple-interchange-newline"></span><br class="ecxApple-interchange-newline">
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