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<div>Dear Y. H. Xu:
<BR>
In physics, any electromagnetic wave can not transmit in the infinite bulk of a metal, which has been shown by Maxwell's equations by many books. In computation, the calculation method for the IR&Raman spectroscopy that PWSCF provided is feasible to insulators or semiconductors.
<BR>
However, maybe in some experiments, very thin metal films can be characterized by optical methods. But the process behind may be somewhat a little complicated, especially the effect of electrons. Some physic models and analytic derivation may be needed here.
<BR>
May these have some help.
<BR>
<BR>
Best Wishes!
<BR>
<BR>
Yours Sincerely
<BR>
L. F. Huang
<BR>
<BR>
</FONT><FONT color=#444444>> Date: Wed, 26 May 2010 12:13:26 +0800
<BR>
</FONT><FONT color=#444444>> From: xu yuehua
<BR>
</FONT><FONT color=#444444>> Subject: [Pw_forum] how to deal with the IR calculation for a
<BR>
</FONT><FONT color=#444444>> metal--no smearing option in scf can not convergence
<BR>
</FONT><FONT color=#444444>> To: PWSCF Forum
<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 all:
<BR>
</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> i want to calculate the IR intensity for metal.
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> now, i have deleted the occupation option and so on in SCF file base upon
<BR>
</FONT><FONT color=#444444>> the suggestion in this forum,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> but the scf can not convergence, so it is serious, i have changed other
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</FONT><FONT color=#444444>> parameters, such as mix_beta.mix_mode.
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> still not convergence,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> so i am thinking about how to deal with this problem?/
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> anyone who experience the same question, please give me some ideas.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> i would be appreciated
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> --
<BR>
</FONT><FONT color=#444444>> Yuehua Xu
<BR>
</FONT><FONT color=#444444>> Group of Computational Condensed Matter Physics,
<BR>
</FONT><FONT color=#444444>> National Laboratory of Solid State Microstructures and Department of
<BR>
</FONT><FONT color=#444444>> Physics,
<BR>
</FONT><FONT color=#444444>> Nanjing University,
<BR>
</FONT><FONT color=#444444>> Nanjing 210093,
<BR>
</FONT><FONT color=#444444>> P. R. China
<BR>
<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: 86-551-5591464-328(office)
<BR>
Fax: 86-551-5591434
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Web: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our theory group)
<BR>
<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
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======================================================================
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