CASTEP > CASTEP keywords > CASTEP cell keywords and data blocks

CASTEP cell keywords and data blocks

This topic contains a list of all of the keywords and data blocks that may be included in the .cell input file, grouped by function.

The .cell file is hidden by default. Select Tools | Folder Options... | View | Show hidden files and folders from the menu bar in Windows Explorer to access the file.

The following sections are included:

Each keyword topic contains the following information: keyword type, keyword description, default value, and examples of usage. The keyword type can be block, 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.

Cell lattice vectors

Ionic positions

Ionic velocities

Brillouin zone sampling k-points

q-vectors for phonon calculations

Cell symmetry

Constraints

Species characteristics

External fields

See Also:

CASTEP file formats
CASTEP keyword glossary
CASTEP parameters keywords

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