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[Yamit]

Dear Mr. Eli

You can use F_QHA.x (or fqha.x, as per your Quantum ESPRESSO distribution). It calculates the specific heat using Quasi-Harmonic Approximation (QHA). 
The output file is pretty much self-explanatory.

About QHA you can get more information from the following reference,

S. Baroni, P. Giannozzi, and Eyvaz Isaev "Density-Functional Perturbation Theory for Quasi-Harmonic Calculations,"Reviews in Mineralogy and Geochemistry 2010 71: 39-57.



Warm Regards

Amit N. Harode
Applications Group : Computational Materials Simulations
Computational Research Laboratories 
(CRL INDIA)


On Tue, 25 May 2010 16:41:36 +0530  wrote
>Dear All



I have attempted to calculate the specific heat from phonon dos  as an input.
how do i calculate C-v with out deby model? 










      
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