The CP2K project : input section EXCHANGE

Section EXCHANGE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%SE%EXCHANGE.

Setup parameters for the evaluation of the EXCHANGE and core Hamiltonian terms in SE calculations. This section can not be repeated and can be optional.

Subsections

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Section keywords

Keyword descriptions

CUTOFF
CUTOFF {real}
Atomic Cutoff Radius Cutoff for the evaluation of the Exchange integrals. For non-periodic calculation the default value is exactly the full cell dimension, in order to evaluate all pair interactions. Instead, for periodic calculations the default is the minimum value between 1/4 of the cell dimension and the value specified in input (either explicitly defined or the default numerical value).
This optional keyword expects a real. Default unit: [angstrom], default value: 1.1999999999999998E+01 angstrom
RC_TAPER
RC_TAPER {real}
Atomic Cutoff Radius Cutoff for Tapering Exchange integrals. If not specified it assumes the same value specified for the CUTOFF.
This optional keyword expects a real. Default unit: [angstrom].
RC_RANGE
RC_RANGE {real}
Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0*RC_TAPER-20.0*RC_RANGE.
This optional keyword expects a real. Default unit: [angstrom], default value: 0.0000000000000000E+00 angstrom


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