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This calculation is performed within the ZSISA approximation
when what='scf_elastic_constants',
what='mur_lc_elastic_constants', or
what='elastic_constants_geo'.
For a given set of crystal parameters, ions are relaxed to their
0
K equilibrium positions (using frozen_ions=.FALSE.),
and phonons-along with the resulting free energy-are computed
specifically for that configuration.
For systems where internal relaxations involve only a few degrees of
freedom (currently limited to a maximum of
3
), you can compute the
phonons and free energy across a grid of these parameters. The code
then minimizes the free energy with respect to these parameters
for every set of crystal parameters and for each temperature (FFEM).
To move a single atom in one direction: Use stype and related
input variables.
To utilize internal degrees of freedom: Use stypec and related
input variables.
Next: 1.26 How do I
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2026-08-13