You can use the QHA module in QE, which gives you more detailed result.
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-01-28 22:11:54,"bramha pandey" <pandey.bramha at gmail.com> wrote:
Good evening to all QE users
I wanted to calculate the thermodynamical property of system using QE. i was
trying to use fqha.x code which was giving only free energy at each
temperature. but i require other properties of thermodynamic like cv, internal
energy etc. how can i get other properties of thermodynamic using fqha.x.
Thanks in advanced for your valuable comments.
--
Thanks and Regards
Bramha Prasad Pandey
Assistant Professor (Electronics and Communication Engg)
GLA Group of Institutions, Mathura.
Ph. No. 08954143009
email id pandey.bramha at gmail.com
bpglaitm at yahoo.co.in
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