[Pw_forum] finite temperature DFT

Jiayu Dai daijiayu at nudt.edu.cn
Fri Mar 20 02:34:21 CET 2009

> 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?

And could you tell me which file incudes the program of ferimi-dirac? Is that

Besides, in pwscf, the GGA+U is note performed now, right? 


Jiayu Dai
National University of Defense Technology, P R China

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