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1.24 How do I calculate the elastic constants of a metal accounting for the free energy due to the electronic excitations?

This is a four step calculation. First use what='mur_lc' and the flag lel_ free_energy=.TRUE. as in the previous point in order to get the electronic thermodynamic properties for all the unperturbed geometries. Then use what= 'elastic_constants_geo' with the flag lel_free _energy=.TRUE. and the flag use_free_energy=.FALSE. to write on file the electronic thermodynamic properties for all strained geometries. Then use what='elastic_constants_geo' with lel_free _energy=.TRUE. and use_free_energy=.TRUE. after copying the electronic thermodynamic properties obtained at previous point in the therm_files directory, so the free energy derived in this step to obtain the elastic constants has also the electronic contribution. Finally use what='mur_lc_t' with lel_free_energy=.TRUE. and use_free_ene rgy=.TRUE. after copying the elastic constants obtained at previous step in the anhar_files directory and the electronic thermodynamic properties obtained in the first step in the therm_files directory.


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2024-09-24