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As what='scf_elastic_constants' but the calculation is made at the
geometry that minimizes the energy. The energy minimization is
done as described for what='mur_lc'.
With this option the pressure control is active. You can specify a
finite pressure and the enthalpy is minimized instead of the
energy to find the equilibrium structure. Note however that if the
minimum is distant from the starting configuration its associated error
can be large, larger for the quadratic than for the Murnaghan interpolation.
An example of the use of this
option can be found in example13.
One additional input variable controls this option.
do_scf_relax : if .TRUE. the code makes a self-consistent relax calculation at
the equilibrium geometry to find the optimized atomic
coordinates, before computing the elastic constants.
This step is needed only for solids that have internal
degrees of freedom in the unstrained configuration.
If .FALSE. the coordinates of the input geometry are strained
uniformly to the equilibrium geometry.
Default: logical .FALSE.
Number of tasks for this option: Maximum between the number of tasks
needed by the what='mur_lc' option and the number of tasks
needed for the what='scf_elastic_constants' option.
2018-07-17