[Pw_forum] About zero point energy

[Eyvaz Isaev]

Hi Nicola,

> --- On Mon, 8/17/09, Nicola Marzari <marzari at MIT.EDU> wrote:

> Question for Eyvaz - does the qha code do the integrals in
> reciprocal  space, or via the pdos ?

QHA calculates  zero point energy (and others, too) via pdos. It is rather straightforward, and I did not see any considerable deviation from available calculations for metals.
By default the frequency step is 0,75cm-1.

I suggest, the same way is accepted in PHONON by Parlinski.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com