[Pw_forum] finite temperature DFT
lanhaiping at gmail.com
Fri Mar 20 03:19:53 CET 2009
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
> to the electron
> > Try it yourself, and see how much e.g. forces on atoms depend
> > The chemical potential of the electrons is the fermi energy, fixed sthat
> 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
> 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 ?
> And could you tell me which file incudes the program of ferimi-dirac? Is
> Besides, in pwscf, the GGA+U is note performed now, right?
> Jiayu Dai
> National University of Defense Technology, P R China
> Pw_forum mailing list
> Pw_forum at pwscf.org
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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