Thank you Shahram Yalameha for this quick reply.

It was quite helpful.

@Shahram Yalameha sir,

I'll be obliged if you can help me up in finding the thermal properties using QHA (phonopy).

On page 53 in phonopy manual, it is given that

phonopy-qha e-v.dat therml_properties-{1..10}.yaml command.

But I'm not getting how to create e-v.dat file.

Thankyou in advance.

Hello everyone,

Phonon calculations (Phonon Band Structures, Phonon DOS, and thermal properties) in materials science using VASP and phonopy are explained on the Youtube Channel. Please find the link below:

https://bit.ly/2UtvbHE

https://www.youtube.com/watch?v=FX7WjL074g4

Best regards,

Rasoul Khaledialidusti

Thank you sir Rasoul Kh

Hello

I hope you have created the unitcells with different volumes (0.95 ... 1.00 ... 1.05) . Inside each unitcell, you have to create the supercells (ex- phonopy -d --dim="2 2 2"). This will create many POSCARs base on the symmetry of your system along with a SPOSCAR file. Inside each created folder (for volume) do a simple DFT calculation. The OUTCAR will have the energy and volume value. Repeat the same procedure for all the volumes to get the e-v.dat file. e-v.dat file should be from the different volumes you have created not from the supercell.