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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