[Pw_forum] how to deal with the IR calculation for a metal--no smearing option in scf can not convergence

[lfhuang]

Dear Y. H. Xu:
    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.
    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. 
    May these have some help.

Best Wishes!

Yours Sincerely
L. F. Huang

> Date: Wed, 26 May 2010 12:13:26 +0800
> From: xu yuehua 
> Subject: [Pw_forum] how to deal with the IR calculation for a
> 	metal--no	smearing option in scf can not convergence
> To: PWSCF Forum 
> Message-ID:
> 	
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Dear all:
> 
> i want to calculate the IR intensity for metal.
> 
> now, i have deleted the occupation option and so on in SCF file base upon
> the suggestion in this forum,
> 
> but  the scf can not convergence, so it is serious, i have changed other
> parameters, such as mix_beta.mix_mode.
> 
> still not convergence,
> 
> so i am thinking about how to deal with this problem?/
> 
> anyone who experience the same question, please give me some ideas.
> 
> i would be appreciated
> 
> -- 
> Yuehua Xu
> Group of Computational Condensed Matter Physics,
> National Laboratory of Solid State Microstructures and Department of
> Physics,
> Nanjing University,
> Nanjing 210093,
> P. R. China


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L.F.Huang(黄良锋) 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: 86-551-5591464-328(office)
Fax: 86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn    (website of our institute)
======================================================================


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