The CP2K project : input section COULOMB

Section COULOMB

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

Setup parameters for the evaluation of the COULOMB term in SE calculations. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

CUTOFF
CUTOFF {real}
Atomic Cutoff Radius Cutoff for the evaluation of the Coulomb 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 numerical value is used.
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 Coulomb 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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