Syntax:

ion-width Ecut | fftbox | <width>

Description:

Manually specify width of gaussian representations of nuclear charge in bohr or set automatically based on either energy cut-off (Ecut) or grid spacing (fftbox). The widened charges are only used in the interaction with fluids, and does not affect the energy of the electronic system. Default is Ecut-based selection for LinearPCM/NonlinearPCM and 0 (no widening) for all other fluid types.

Properties:

Requires: fluid

Forbids: (None)

Allow multiple: no

Default:

ion-width 0

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