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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