The CP2K project : input section CELL

Section CELL

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%CELL.

Input parameters needed to set up the CELL. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

A
A 10.000 0.000 0.000
Specify the Cartesian components for the cell vector A. This defines the first column of the h matrix.
This optional keyword expects precisely 3 reals. Default unit: [angstrom].
B
B 0.000 10.000 0.000
Specify the Cartesian components for the cell vector B. This defines the second column of the h matrix.
This optional keyword expects precisely 3 reals. Default unit: [angstrom].
C
C 0.000 0.000 10.000
Specify the Cartesian components for the cell vector C. This defines the third column of the h matrix.
This optional keyword expects precisely 3 reals. Default unit: [angstrom].
ABC
ABC 10.000 10.000 10.000
Specify the lengths of the cell vectors A, B, and C, which defines the diagonal elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.
This optional keyword expects precisely 3 reals. Default unit: [angstrom].
ALPHA_BETA_GAMMA
ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0
Specify the angles between the vectors A, B and C when using the ABC keyword. The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is the angle between B and C, BETA is the angle between A and C and GAMMA the angle between A and B.
This optional keyword expects precisely 3 reals. Default unit: [deg], default value: 9.0000000000000000E+01 9.0000000000000000E+01 9.0000000000000000E+01 deg
variants: ANGLES
CELL_FILE_NAME
CELL_FILE_NAME
Possibility to read the cell from an external file
This required keyword expects a string
CELL_FILE_FORMAT
CELL_FILE_FORMAT (CP2K|XSC)
Specify the format of the cell file (if used)
This optional keyword expects a keyword. Default value: CP2K
valid keywords:
  • CP2K: Cell info in the CP2K native format.
  • XSC: Cell info in the XSC format (NAMD)
PERIODIC
PERIODIC (x|y|z|xy|xz|yz|xyz|none)
Specify the directions for which periodic boundary conditions (PBC) will be applied. Important notice: This applies to the generation of the pair lists as well as to the application of the PBCs to positions. See the POISSON section to specify the periodicity used for the electrostatics. Typically the settings should be the same.
This optional keyword expects a keyword. Default value: XYZ
valid keywords: X, Y, Z, XY, XZ, YZ, XYZ, NONE
MULTIPLE_UNIT_CELL
MULTIPLE_UNIT_CELL 1 1 1
Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates specification.
This optional keyword expects precisely 3 integers. Default value: 1 1 1


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