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.<div><br></div>
<div>That number 200 is the total electron in your unit cell corresponding to the neutral system.<br clear="all">--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br>
<br>"Men don't need hand to do things"<br>
<br><br><div class="gmail_quote">On Tue, Oct 27, 2009 at 10:17 PM, lfhuang <span dir="ltr"><<a href="mailto:lfhuang@theory.issp.ac.cn">lfhuang@theory.issp.ac.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>
<div><p>Dear PWSCF Developers:</p>
<p> 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?</p>
<p> Any kind-hearted reply would be highly appreciated! Thanks very much!</p>
<p>Best Wishes!</p>
<p>Yours Sincerely</p>
<p>L. F. Huang</p>
<p align="left">------<br><br>======================================================================<br>L.F.Huang(黄良锋) ph.D candidate, 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<br>
Web: <a href="http://theory.issp.ac.cn" target="_blank">http://theory.issp.ac.cn</a> (website of our theory group)<br><a href="http://www.issp.ac.cn" target="_blank">http://www.issp.ac.cn</a> (website of our institute)<br>
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