Calculating e-v. dat ising phonopy code?

06 June 2017 1 8K Report

I Am to calculate thermal properties and i Need a volume energy relationship. Am using pwscf. Anyone that can assist me overcome this? Most tuitorials Are VASP inclined.

Federico Brivio

I am not familiar with the code you mention.

The VASP procedure is extendible to any other code.

1) You change the volume of your cell (applying a pre-factor, or manually changing the size of the crystallographic unit in an isotropic manner).

2) You re-optimise the atomic positions (or in alternative the atomic positions and the cell shape) keeping FIXED the volume.

At the end of this process you will find the energy of the system in function of the volume. You might also look up for volume-energy curve in pwscf

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