ENERGY_UNIT (.param)

Keyword type

String

Description

This keyword specifies the units in which energies will be reported.

The available units and their associated identifiers are:

Unit Identifier
Hartree ha
Millihartree mha
Electron Volt ev
Milli-electron Volt mev
Rydberg ry
Millirydberg mry
Kilojoules per mole kj/mol
Kilocalories per mole kcal/mol
Joules j
Erg erg
Hertz hz
Megahertz mhz
Gigahertz ghz
Terahertz thz
Wavenumber cm-1
Kelvin k

Default

ev

Example

ENERGY_UNIT : kcal/mol
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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