Hi, Jiayu On Fri, Mar 20, 2009 at 9:34 AM, Jiayu Dai <daijiayu at nudt.edu.cn> wrote:
> > > > Correct (re tempw). But note that unless you have high temperatures, of > thousands of degrees, you will not see much of an effect (at all) inwhat > happens > to the electron > > Try it yourself, and see how much e.g. forces on atoms depend > onsmearing_width. > > > > The chemical potential of the electrons is the fermi energy, fixed sthat > you > have system neutrality, or whatever you specify in nele > > The atoms are fixed in number, so you cannot specify their chemical > >potential - you would do simulations in the NVT or NPT ensemble, botfor > the ions > and the electrons. > > > Thanks, Nicola. I have another problem: how to set the number of bands in > the scf > or MD calculation? The nbnd parameter is just meaningful in the DOS or the > band > calculations. Is that the nele parameter? > How do you come to this conclusion ? For some metal systems, we need include many bands to reach convergence. Therefore, what is your point for these systems ? thanks! Regards > And could you tell me which file incudes the program of ferimi-dirac? Is > that > weights.f90? > > Besides, in pwscf, the GGA+U is note performed now, right? > > Thanks. > > > > > ------------------------------ > Jiayu Dai > National University of Defense Technology, P R China > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090320/e1a7f10f/attachment.htm
