[Pw_forum] help regarding fqha.x

[GAO Zhe]

You can use the QHA module in QE, which gives you more detailed result.


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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.



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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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