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This is possible only within the ZSISA approximation. This
means that for each value of the crystal parameters the ions are
relaxed (with frozen_ions=.FALSE.) to their
T = 0
K equilibrium
positions. The phonons (and the free energy) are computed only in this
configuration.
For solids in which internal relaxations are described by one degree of
freedom, it is possible to compute the phonons (and the free energy) for
several values of this parameter. The free energy as a function of this
parameter is then minimized at each strain and each temperature
(See the parameter stype in what='scf_elastic_constants').
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2024-09-24