The CP2K project : input section PERIODIC

Section PERIODIC

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%QMMM%PERIODIC.

Specify parameters for QM/MM periodic boundary conditions calculations. This section can not be repeated and can not be optional.

This section cites following reference: [Laino2006]

Subsections

Section keywords

Keyword descriptions

GMAX
GMAX
Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.
This optional keyword expects a real. Default value: 1.0000000000000000E+00
REPLICA
REPLICA
Specifies the number of replica to take into consideration for the real part of the calculation. Default is letting the qmmm module decide how many replica you really need.
This optional keyword expects an integer. Default value: -1
NGRIDS
NGRIDS
Specifies the number of grid points used for the Interpolation of the G-space term
This optional keyword expects precisely 3 integers. Default value: 50 50 50


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