CASTEP > CASTEP keywords > CASTEP parameters keywords

CASTEP parameters keywords

This topic contains a list of all of the keywords that may be included in the .param input file, grouped by function. It includes the following sections:

Each keyword topic contains the following information: keyword type, keyword description, default value, and examples of usage. The keyword type can be integer, real, string, or logical, and determines the format of the value that should be provided.

The keywords and keyword blocks in the input files are not case-sensitive.

General parameters

Units

Exchange-correlation parameters

Pseudopotentials

Basis set parameters

Electronic parameters

Electronic minimization parameters

Density mixing parameters

Population analysis

Geometry optimization parameters

Band structure parameters

Molecular dynamics

Optics

Transition state search

Phonon parameters

Electric field parameters

NMR parameters

Electronic excitations parameters

See Also:

CASTEP file formats
CASTEP keyword glossary
CASTEP cell keywords and data blocks

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