CHARGE (.param)

Keyword type

Real

Description

This keyword specifies the total charge of the system. It can be used instead of NELECTRONS.

It is not possible to specify the NELECTRONS, NUP, or NDOWN keywords when the CHARGE keyword is specified.

Default

0

Example

CHARGE : 3

See Also:

NELECTRONS
NUP
NDOWN
CASTEP keyword glossary
CASTEP parameters keywords