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26 How do I calculate the thermal expansion of a metal accounting for the free energy due to the electronic excitations?

This is a two step calculations. First use what='mur_lc' and the flag lel_ free_energy=.TRUE. to write on files the electronic thermodynamic properties for each geometry used by what='mur_lc'. Then copy the files with the electronic thermodynamic properties in the therm_files directory and run thermo_pw with what='mur_lc_t' and the flag lel_free_energy=.TRUE.. The electronic free energy is read from files and added to the vibrational free energy before computing the equilibrium crystal structure. See example24 for this case.



2021-07-20