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