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<div>Dear Duy Le:
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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!
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Best Wishes!
<BR>
Yours Sincerely
<BR>
L.F.Huang
<BR>
<BR>
</FONT><FONT color=#444444>> From: Duy Le
<BR>
</FONT><FONT color=#444444>> Subject: Re: [Pw_forum] about the nelec in the outputfile
<BR>
</FONT><FONT color=#444444>> To: PWSCF Forum
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</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Content-Type: text/plain; charset="utf-8"
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Did you check carefully? If you change the tot_charge, the number of
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</FONT><FONT color=#444444>> electron must be charged accordingly. The starting charge is generated to be
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</FONT><FONT color=#444444>> a non-charge system but then will be renormalized accordingly.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> That number 200 is the total electron in your unit cell corresponding to the
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</FONT><FONT color=#444444>> neutral system.
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</FONT><FONT color=#444444>> --------------------------------------------------
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</FONT><FONT color=#444444>> Duy Le
<BR>
</FONT><FONT color=#444444>> PhD Student
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</FONT><FONT color=#444444>> Department of Physics
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</FONT><FONT color=#444444>> University of Central Florida.
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> "Men don't need hand to do things"
<BR>
------
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======================================================================
<BR>
L.F.Huang(黄良锋) ph.D candidate, DFT and phonon physics
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======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
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Instutue of Solid State Physics,the Chinese Academy of Sciences,
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P.O.Box 1129, Hefei 230031, P.R.China
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Tel: 86-551-5591464-328(office)
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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)
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<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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