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4.16 what='mur_lc_ph'

This option is similar to what='scf_ph' but the phonon calculation is made at the geometry that minimizes the energy. See what='scf_ph' and what='mur_lc' for a list of the variables that control these two options. 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 geometry. The phonons are calculated at the geometry that corresponds to the external pressure. An example of the use of this option can be found in example07.
Number of tasks for this option: Maximum between the number of tasks needed by the what='mur_lc' option and the number of tasks of the phonon code (see above the option what='scf_ph').



2019-04-16