<div dir="ltr"><div><div><div>Dear Gul,<br><br></div>In addition to that, you need to choose normconservative LDA type pesudopostentials. Moreover, QE doesn't support Raman and IR with LDA+U.<br><br></div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div><p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:arial,helvetica,sans-serif"><span lang="EN-GB">Best Wishes<br></span></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><span lang="EN-GB"><span style="font-family:arial,helvetica,sans-serif">Masood Yousaf</span><br></span></span></p>

<p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><span lang="EN-GB">Postdoctoral researcher</span></span></p>

<p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><span lang="EN-GB">Ulsan National Institute of Science and Technology, Korea</span></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><br><a href="tel:%2B82-10-4452-0850" value="+821044520850" target="_blank"></a></span></p></div></div></div></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 29, 2015 at 12:34 AM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com" target="_blank">nkxirainbow@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">IR and Raman calculation in QE is based on perturbation.<br>
Unfortunately, metal can not be treated by perturbation theory.<br>
<br>
On 10/27/15, Gul Rahman <<a href="mailto:gulrahman@qau.edu.pk">gulrahman@qau.edu.pk</a>> wrote:<br>
> Dear All,<br>
> Is it possible to calculate the Raman and IR spectra of metallic clusters<br>
> with QE. I heard it is possible to calculate it for semiconductors, but not<br>
> for metallic.<br>
> Why QE is not able to calculate IR and Raman spectra of a metallic system.<br>
> Thanks,<br>
> Gul<br>
><br>
<span class="HOEnZb"><font color="#888888">><br>
> --<br>
><br>
><br>
> Dr. Gul Rahman<br>
> Assistant Professor,<br>
> Department of Physics,<br>
> Quaid-i-Azam University,<br>
> Islamabad, Pakistan<br>
> <a href="http://www.qau.edu.pk/profile.php?id=818020" rel="noreferrer" target="_blank">http://www.qau.edu.pk/profile.php?id=818020</a><br>
><br>
<br>
<br>
--<br>
____________________________________<br>
Hui Wang<br>
School of physics, Henan University of Science and Technology, Henan, China<br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div><p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:arial,helvetica,sans-serif"><span lang="EN-GB">Best Wishes<br></span></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><span lang="EN-GB"><span style="font-family:arial,helvetica,sans-serif">Masood Yousaf</span><br></span></span></p>

<p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><span lang="EN-GB">Postdoctoral researcher</span></span></p>

<p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><span lang="EN-GB">Ulsan National Institute of Science and Technology, Korea</span></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif">Cell.: <a href="tel:%2B82-10-4452-0850" value="+821044520850" target="_blank">+82-010-3320-1984</a></span></p></div></div></div></div></div></div>
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