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