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<div>Dear Jiaxu Yan:
<BR>
The executables in the QHA directory (in QE4.2) can help you get the partial phonon dos. The square of the modula of the displacement of each atom is used, which can be written as:
<BR>
Partial_DOS=Total_DOS*|e|^2
<BR>
Best Wishes!
<BR>
Yours Sincerely
<BR>
L. F. Huang
<BR>
<BR>
</FONT><FONT color=#444444>> Date: Thu, 26 Aug 2010 14:36:29 +0800
<BR>
</FONT><FONT color=#444444>> From: jiaxu yan
<BR>
</FONT><FONT color=#444444>> Subject: [Pw_forum] Partial Phonon Density Of States
<BR>
</FONT><FONT color=#444444>> To: <A href=mailto:pw_forum@pwscf.org>pw_forum@pwscf.org</A>
<BR>
</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Content-Type: text/plain; charset="iso-8859-1"
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Dear PWscf users,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> I performed a phonon calculation but I can't calculate the Partial Phonon
<BR>
</FONT><FONT color=#444444>> Density Of States.
<BR>
</FONT><FONT color=#444444>> Could you tell me how it can be calculated ? Thank you very much
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Yan Jiaxu
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> School of Physical and Mathematical Sciences
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Nanyang Technological University, Singapore
<BR>
</FONT><FONT color=#444444>>
<BR>
<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang(黄良锋) DFT and phonon physics
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591464-326(office)
<BR>
Fax: 86-551-5591434
<BR>
Our group: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A>
<BR>
======================================================================
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