How does calculate enthalpy versus pressure curve from VASP code after optimizing the system?

Shilendra Kumar Sharma @Shilendra-Sharma

24 February 2015 1 797 Report

Is there any DFT code suitable for such type of calculation?

You can checkout pymatgen. Specifically post it pymatgen google groups.

Edit:

Sorry, I thought you already had done the VASP calculations. I guess one thing you can do is scale the lattice constant to different values around the optimized lattice constant and calculate enthalpy. Then fit it to an equation of state.

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