[Pw_forum] about the nelec in the outputfile

[lfhuang]

Dear Duy Le:
   Thanks very much for your kind reply! Because just a small amount of charges are added to my system, so that I did not noticed the small difference in the values. Thanks very much!
Best Wishes!
Yours Sincerely
L.F.Huang

> From: Duy Le 
> Subject: Re: [Pw_forum] about the nelec in the outputfile
> To: PWSCF Forum 
> Message-ID:
> 	
> Content-Type: text/plain; charset="utf-8"
> 
> Did you check carefully? If you change the tot_charge, the number of
> electron must be charged accordingly. The starting charge is generated to be
> a non-charge system but then will be renormalized accordingly.
> 
> That number 200 is the total electron in your unit cell corresponding to the
> neutral system.
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
> 
> "Men don't need hand to do things"
------
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L.F.Huang(黄良锋) ph.D candidate, 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,
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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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