[Pw_forum] regarding energies obtained on running fqha.x

Eyvaz Isaev eyvaz_isaev at yahoo.com
Sat Aug 26 14:14:52 CEST 2006

> (a) Are the energies obtained on running fqha.x at
> different temperatures simply the phonon free
> energies? 
More precisely, it is the phonon contribution to the
free  energy.

> (b) Are the energy units Ryd/cell? And by "cell"
> does it mean the supercell that we had defined for
> calculating the phonon DOS or the primitive unit
> cell?
Ry per cell you used to calculate phonons, but not
primitive unit cell. 

> (c) Why do the imaginary frequencies die as we go
> for supercells?
That is strange. It might be that there is a mistake
in your supercell setup. If not the case, your phonon
setup is not careful. 


> Thanks in advance.
> Regards,
> Tuhina
> Tuhina Kelkar
> Junior Research Fellow
> Physical Chemistry Division,
> National Chemical Laboratory,
> Pune - 411 008
> Contact: 020-25902298
> alternative email: tuhina at gmail.com

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