<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'>
<br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Tue, 10 Jan 2012 21:13:40 -0800<br>From: bdslipun@gmail.com<br>To: pw_forum@pwscf.org<br>Subject: [Pw_forum] Fwd: sn calculation<br><br><br><br><div class="ecxgmail_quote">---------- Forwarded message ----------<br>From: <b class="ecxgmail_sendername">bhabya sahoo</b> <span dir="ltr"><<a href="mailto:bdslipun@gmail.com">bdslipun@gmail.com</a>></span><br>Date: Tue, Jan 10, 2012 at 11:52 AM<br>
Subject: sn calculation<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><br><br>i am a new user of quantum espresso<div>i want study the alpha-beta transition of tin(Sn)</div><div>
i found the phonon dispersion of alpha(diamond) structure</div><div>but for beta structure how can find the phonon dispersion and vibrational energy</div>
<div><br></div><div><br></div><div>because i calculated the static calculation of beta tin having tetragonal cell (c/a=,546)</div><div>and 4 atoms having position 0 0 0 , .5.5.5, 0.5.75,.5 0 .25</div><div><br></div><div>
<br>
</div><div>for phonon calculation what should my position of atoms so that i can get the vibrational energy from linear response theory</div><div>if i used the above i am getting 12 phonon branches is it correct?</div><div>
suggestions may help to know more about it </div><div>thanks</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>
<br></div><div><br></div><div><br></div><div><br></div><div>bd sahoo</div><div>barc </div><div>mumbai</div>
</div><br>
<br>_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum</div> </div></body>
</html>