PSPOT_BETA_PHI_TYPE (.param)

Keyword type

String (expert)

Description

This keyword controls the representation of the nonlocal part of the pseudopotential used for calculation of the <β|ϕ> overlaps. Available options are:

• RECIPROCAL - reciprocal space nonlocal pseudopotentials
• REAL - real space nonlocal pseudopotentials

This parameter can only take the value REAL if PSPOT_NONLOCAL_TYPE is also REAL.

Default

The default is the value of PSPOT_NONLOCAL_TYPE.

Example

PSPOT_BETA_PHI_TYPE : REAL

See Also:

PSPOT_NONLOCAL_TYPE
CASTEP keyword glossary
CASTEP parameters keywords