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
