<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>
Dear all, I have a simple question about the coordinates of the point at which one would like to perform phonon calculations. It is just a quick check really. I am talking about the following input file for example:<div><br></div><div><p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">Phonon
dispersion for monolayer grapheme at the gamma point<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> &inputph<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> tr2_ph=1.0d-14,<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> prefix='phmonog',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> trans=.true.,
<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> recover=.true.,<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> amass(1)=12.0107, <o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> outdir='/tmp/',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> fildyn='mgraph.dynG',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> /<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">qx qy qz <------The point at which the phonon calculation is run.<o:p></o:p></span></p><p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""><br></span></p><p class="MsoPlainText"><font face="'Courier New'">In what coordinate system must (qx,qy,qz) be expressed? Is it written in units of 2Pi/alat? and if so, should alat be in Angstroms or a.u.?</font></p><p class="MsoPlainText"><font face="'Courier New'"><br></font></p><p class="MsoPlainText"><font face="'Courier New'">Thanks</font></p><p class="MsoPlainText"><font face="'Courier New'"><br></font></p><p class="MsoPlainText"><font face="'Courier New'">Elie Moujhes</font></p><p class="MsoPlainText"><font face="'Courier New'"><br></font></p><p class="MsoPlainText"><font face="'Courier New'">University of Nottingham</font></p><p class="MsoPlainText"><font face="'Courier New'">NG7 2RD</font></p><p class="MsoPlainText"><font face="'Courier New'">UK</font></p></div> </div></body>
</html>