CASTEP file formats - CELL
The .cell
file contains geometry information, including cell parameters, atomic coordinates, and k-point coordinates and weights.
The file consists of lines containing keywords and data blocks, and associated values.
A .cell
file is generated by Materials Studio when you launch a calculation or when you click the Save Files
button on the CASTEP Job Files dialog.
Under certain circumstances, you may wish to manually add keywords to a .cell
file. The procedure is described in the topic
Running CASTEP in standalone mode.
The following rules govern keywords and data blocks in the .cell
file:
- Keywords and data blocks may appear in any order.
- The keywords, data blocks, and values are case- and punctuation-insensitive.
- Only one keyword and its options may appear on a line.
- Data blocks are preceded by
%BLOCK <keyword>
, followed by a series of data lines, and terminated by%ENDBLOCK <keyword>
. - Keywords and data blocks that do not appear in the
.cell
file are set to their default values. - Units may be specified for physical quantities.
Recognized units and their identifiers are listed in the UNIT keyword topics. If no units are specified, the default units will be assumed.
- Comment lines (those beginning with
#
,;
,!
orCOMMENT
) and blank lines are ignored.
Keywords and their values are fully described in the topic CASTEP keywords.
See Also:
CASTEP keywords
CASTEP cell keywords and data blocks
CASTEP file formats
CASTEP jobs