The CP2K project : input section QPARM

Section QPARM

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%COLVAR%REACTION_PATH%COLVAR%QPARM.

Section to define the Q parameter (crystalline order parameter) as a collective variable. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

ATOMS_FROM
ATOMS_FROM {integer} {integer} ..
Specify indexes of atoms/points building the coordination variable.
This required keyword expects a list of integers, and may repeat
variants: POINTS_FROM
ATOMS_TO
ATOMS_TO {integer} {integer} ..
Specify indexes of atoms/points building the coordination variable.
This required keyword expects a list of integers, and may repeat
variants: POINTS_TO
RCUT
RCUT {real}
Specifies the distance cutoff for neighbors.
This required keyword expects a real. Default unit: [angstrom].
L
L {integer}
Specifies the L spherical harmonics from Ylm.
This required keyword expects an integer
ALPHA
ALPHA {real}
Specifies the width of the Fermi-Dirac style smearing around RCUT.
This optional keyword expects a real. Default unit: [angstrom^-1], default value: 0.0000000000000000E+00 angstrom^-1


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