[Pw_forum] about the nelec in the outputfile
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" -- == L.F.Huang(???) ph.D candidate, DFT and phonon physics == 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) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091028/f4a96efe/attachment.htm
[Pw_forum] about the nelec in the outputfile
Dear PWSCF Developers: I am calculating the electronic structure of charged systems, and there is one thing that has confused me: Whatever how much "tot_charge"(in unit of 1 electron, am I right?) I set in the input files, the "nelec" or the " starting charge" in the output files always appears to be about 200.0. It seems this is not related to the problem of unit transformation, am I right? Then, what does the number "200.0" means? Any kind-hearted reply would be highly appreciated! Thanks very much! Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) ph.D candidate, DFT and Phonon physics == 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) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091028/b1694f5a/attachment-0001.htm
[Pw_forum] about the nelec in the outputfile
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" On Tue, Oct 27, 2009 at 10:17 PM, lfhuang wrote: > Dear PWSCF Developers: > > I am calculating the electronic structure of charged systems, and there > is one thing that has confused me: Whatever how much "tot_charge"(in unit of > 1 electron, am I right?) I set in the input files, the "nelec" or the " > starting charge" in the output files always appears to be about 200.0. It > seems this is not related to the problem of unit transformation, am I > right? Then, what does the number "200.0" means? > > Any kind-hearted reply would be highly appreciated! Thanks very much! > > Best Wishes! > > Yours Sincerely > > L. F. Huang > > -- > > == > L.F.Huang(???) ph.D candidate, DFT and Phonon physics > == > 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) > == > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091027/c1166f45/attachment.htm
