Dear Jiaxu Yan:
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:
Partial_DOS=Total_DOS*|e|^2
Best Wishes!
Yours Sincerely
L. F. Huang
> Date: Thu, 26 Aug 2010 14:36:29 +0800
> From: jiaxu yan
> Subject: [Pw_forum] Partial Phonon Density Of States
> To: pw_forum at pwscf.org
> Message-ID:
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear PWscf users,
>
> I performed a phonon calculation but I can't calculate the Partial Phonon
> Density Of States.
> Could you tell me how it can be calculated ? Thank you very much
>
>
> Yan Jiaxu
>
> School of Physical and Mathematical Sciences
>
> Nanyang Technological University, Singapore
>
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L.F.Huang(???) DFT and phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-326(office)
Fax: 86-551-5591434
Our group: http://theory.issp.ac.cn
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