The CP2K project : input section SPLINE

Section SPLINE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MM%FORCEFIELD%SPLINE.

specifies parameters to set up the splines used in the nonboned interactions (both pair body potential and many body potential). This section can be repeated and can be optional.

Subsections

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Section keywords

Keyword descriptions

R0_NB
R0_NB
Specify the minimum value of the distance interval that brackets the value of emax_spline.
This optional keyword expects a real. Default unit: [angstrom], default value: 4.7625948773100002E-01 angstrom
RCUT_NB
RCUT_NB {real}
Cutoff radius for nonbonded interactions. This value overrides the value specified in the potential definition and is global for all potentials.
This optional keyword expects a real. Default unit: [angstrom], default value: -1.0000000000000000E+00 angstrom
EMAX_SPLINE
EMAX_SPLINE
Specify the maximum value of the potential up to which splines will be constructed
This optional keyword expects a real. Default unit: [hartree], default value: 5.0000000000000000E-01 hartree
EMAX_ACCURACY
EMAX_ACCURACY
Specify the maximum value of energy used to check the accuracy requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY generally do not satisfy the requested accuracy
This optional keyword expects a real. Default unit: [hartree], default value: 2.0000000000000000E-02 hartree
EPS_SPLINE
EPS_SPLINE
Specify the threshold for the choice of the number of points used in the splines (comparing the splined value with the analytically evaluated one)
This optional keyword expects a real. Default unit: [hartree], default value: 9.9999999999999995E-08 hartree
UNIQUE_SPLINE
UNIQUE_SPLINE
For few potentials (Lennard-Jones) one global optimal spline is generated instead of different optimal splines for each kind of potential
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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