[Pw_forum] regarding energies obtained on running fqha.x

Tuhina Kelkar tr.kelkar at ncl.res.in
Sat Aug 26 08:12:04 CEST 2006

Hi everyone!
I have some very simple questions to ask. 
(a) Are the energies obtained on running fqha.x at different temperatures simply the phonon free energies? 
(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?
(c) Why do the imaginary frequencies die as we go for supercells?
Thanks in advance.
Tuhina Kelkar
Junior Research Fellow
Physical Chemistry Division,
National Chemical Laboratory,
Pune - 411 008
Contact: 020-25902298
alternative email: tuhina at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060826/5c59a508/attachment.html>

More information about the users mailing list