[Pw_forum] Calculation of vibrational free energy through Quantum Espresso

[Krishnendu Mukherjee]

Dear Experts,

 I have installed qe-6.2 (openmp). I am interested in calculation of free
energy of bcc-iron (ferrite).

In the ph_user_guide.pdf it is mentioned that "Calculations of the
vibrational free
energy in the Quasi-Harmonic approximations can be performed using the QHA
package."

Is it possible to get an input file to calculate the vibrational free
energy ?

In the qe-6.2-examples.tar.gz I was unable to find example for the QHA
package. Did I miss that package somehow or it is in some earlier version
of example files?

When I give the command ./fqha.x it asks file containing the dos. If you
can guide me in making the dos file too , I can try to calculate the
vibrational free energy with the dos file. Is the dos file being asked by
the fqha.x command is density of state of phonons in specific q's?

Thanking you,
Yours sincerely,
Krishnendu


-- 
Dr. Krishnendu Mukherjee,

Principal Scientist,
CSIR-NML,
Jamshedpur.
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