> (5) > matdyn.x < phdos.in (Calculating phonon density of states)
> and this will produce a file called "Al.phdos" which contains the
> phonon density of states. Now by typing:
> awk '{e=e+2*1/2}END{print e/33.357*4.1357/1000}' Al.phdos
Dear Lihui,
I would be careful in getting quantities vi
Hi Nicola,
> --- On Mon, 8/17/09, Nicola Marzari 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 f
> Dear all,
Hi Lihui:
> I have a question about zero point energy calculation. According
> to a article called "Tutorial on calculating phonons: comparing the
> linear response and the small displacement methods", author states
> that we can calculate zero point energy use the results obt
Dear all,
I have a question about zero point energy calculation. According to a article
called "Tutorial on calculating phonons: comparing the linear response and the
small displacement methods", author states that we can calculate zero point
energy use the results obtained with linear respons
