[Pw_forum] finite temperature DFT

[lan haiping]

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
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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