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4.14 what='mur_lc_bands'

With this option the code computes the band structure at the geometry that minimizes the energy. See what='scf_bands' 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 bands are calculated at the geometry that corresponds to the external pressure. An example of the use of this option can be found in example06.
Number of tasks for this option: see what='mur_lc' and what='scf_bands'.



2019-04-16