<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<p>Hi Xu Huang,</p>
<p><br>
</p>
<p> All I know is there is a similar question to this on the forum asked recently: Lorenzo Paulatto answered the following:</p>
<p><br>
</p>
<p><span style="color: rgb(33, 33, 33); font-size: 13.3333px;">Hello, in density function perturbation theory, contrary to finite-differenes </span><br style="color: rgb(33, 33, 33); font-size: 13.3333px;">
<span style="color: rgb(33, 33, 33); font-size: 13.3333px;">method, there is no atom displacement: quantum-mechanics perturbation theory </span><br style="color: rgb(33, 33, 33); font-size: 13.3333px;">
<span style="color: rgb(33, 33, 33); font-size: 13.3333px;">is used.</span><br style="color: rgb(33, 33, 33); font-size: 13.3333px;">
<br style="color: rgb(33, 33, 33); font-size: 13.3333px;">
<span style="color: rgb(33, 33, 33); font-size: 13.3333px;">See this reference: <</span><a href="https://outlook.office.com/owa/?realm=leeds.ac.uk&path=/mail/search" style="font-size: 13.3333px;"></a><span style="color: rgb(33, 33, 33); font-size: 13.3333px;">http://journals.aps.org/rmp/abstract/10.1103/RevModPhys.</span><br style="color: rgb(33, 33, 33); font-size: 13.3333px;">
<span style="color: rgb(33, 33, 33); font-size: 13.3333px;">73.515> for details on the method how it is implemented in QE.</span><br style="color: rgb(33, 33, 33); font-size: 13.3333px;">
<br style="color: rgb(33, 33, 33); font-size: 13.3333px;">
<span style="color: rgb(33, 33, 33); font-size: 13.3333px;">Tis lecture from Stefano Baroni to get a quick idea: < https://</span><br style="color: rgb(33, 33, 33); font-size: 13.3333px;">
<a href="http://www.dropbox.com/s/xi06fv6oz07j9du/EUSPec%202016%20%281%29.pdf?dl=0" style="font-size: 13.3333px;">www.dropbox.com/s/xi06fv6oz07j9du/EUSPec%202016%20%281%29.pdf?dl=0</a><span style="color: rgb(33, 33, 33); font-size: 13.3333px;">></span><br>
</p>
<p><span style="color: rgb(33, 33, 33); font-size: 13.3333px;"><br>
</span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">So there is likely nothing wrong with the axsf file. For your second question however I am not sure how to animate, unless you do it manually using the force vector directions? </span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><br>
</span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">Regards,</span><br>
</p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">Louis</span></p>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Huang, Xu <xu-huang@uiowa.edu><br>
<b>Sent:</b> 27 March 2017 05:40:51<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] Phonon axsf does not move in XCrysden</font>
<div> </div>
</div>
<div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<p><span style="font-size: 12pt;">Dear all,</span><br>
</p>
<p><span><br>
</span></p>
<p><span>I'm using QE-5.2.0 to do the phonon calculation to test some small gas molecules, such as O2, CH4 etc. </span></p>
<p><span>I got a "<span>dynmat.axsf" for O2 with 6 modes shown below. </span></span></p>
<p><span><span>However, when I type "xcrysden --axsf <span>dynmat.axsf" </span>to visualize the vibrational mode, </span></span></p>
<p><span><span>I can't see any movement when I click the <- and -> arrows back and forth.</span></span></p>
<p><span><span>(I do see the arrows of forces when display them.)</span></span></p>
<p><span><span>Is there anything wrong with this axsf file?</span></span></p>
<p><span><span>Or is there any parameter for the dynmat.x to produce specific axsf to animate a certain mode?</span></span></p>
<p><span><span><br>
</span></span></p>
<p><span><span>Thank you,</span></span></p>
<p><span><span>Xu Huang</span></span></p>
<p><span><span><br>
</span></span></p>
<p><span><span>-----------------------------------------------------</span></span></p>
<p><span><span></span></span></p>
<div>ANIMSTEPS 6</div>
<div>CRYSTAL</div>
<div>PRIMVEC</div>
<div> 21.167088344 0.000000000 0.000000000</div>
<div> 0.000000000 21.167088344 0.000000000</div>
<div> 0.000000000 0.000000000 21.167088344</div>
<div>PRIMCOORD 1</div>
<div> 2 1</div>
<div> O 1.23655 0.00000 0.00000 0.00000 -0.00000 -0.07722</div>
<div> O 0.00000 0.00000 0.00000 0.00000 0.00000 0.06354</div>
<div>PRIMCOORD 2</div>
<div> 2 1</div>
<div> O 1.23655 0.00000 0.00000 0.00000 -0.07071 -0.00000</div>
<div> O 0.00000 0.00000 0.00000 0.00000 0.07071 -0.00000</div>
<div>PRIMCOORD 3</div>
<div> 2 1</div>
<div> O 1.23655 0.00000 0.00000 0.00000 -0.00000 0.06354</div>
<div> O 0.00000 0.00000 0.00000 0.00000 0.00000 0.07722</div>
<div>PRIMCOORD 4</div>
<div> 2 1</div>
<div> O 1.23655 0.00000 0.00000 -0.07071 -0.00000 0.00000</div>
<div> O 0.00000 0.00000 0.00000 -0.07071 0.00000 0.00000</div>
<div>PRIMCOORD 5</div>
<div> 2 1</div>
<div> O 1.23655 0.00000 0.00000 0.00000 -0.07071 -0.00000</div>
<div> O 0.00000 0.00000 0.00000 0.00000 -0.07071 -0.00000</div>
<div>PRIMCOORD 6</div>
<div> 2 1</div>
<div> O 1.23655 0.00000 0.00000 -0.07071 0.00000 0.00000</div>
<div> O 0.00000 0.00000 0.00000 0.07071 0.00000 0.00000</div>
<div><br>
</div>
<br>
<p></p>
</div>
</div>
</div>
</body>
</html>