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real(kind=dp) :: cut_off_energy

This holds the cut off energy for the plane wave basis set being used in the current calculation.

If the BASIS_PRECISION keyword is defined in the parameter file, the cut off energy will be equal to the highest of the cut off energies associated with the chosen level of accuracy for the pseudopotentials used in the calculation. This will be set by the ion_initialise subroutine.

If neither BASIS_PRECISION nor CUT_OFF_ENERGY are defined in the parameter file, the default cut off energy is that associated with the FINE level of accuracy for the pseudopotentials in the calculation.

If the CUT/SMALL>_OFF/SMALL>_ENERGY keyword is not present in the input file, this parameter will be set to -1 Ha until the correct value is assigned by the ion_initialise subroutine.



Jonathan Yates 2004-04-16