Is there any way to get enthalpy directly (i.e. without any manual calculation) from a VASP MD run?

06 June 2018 1 6K Report

I am doing a molecular dynamics simulation run in VASP 5.4. I need to get enthalpy of the system. I just want to get it directly from any of the output files from the VASP run, and not perform any manual calculations. Is it possible? If so, how?

Sinhué López

You have to use a script.

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