The CP2K project : input section XC

Section XC

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC.

parameters needed calculate the xc potential. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

DENSITY_CUTOFF
density_cutoff 1.e-11
The cutoff on the density used by the xc calculation
This optional keyword expects a real. Default value: 1.0000000000000000E-10
GRADIENT_CUTOFF
gradient_cutoff 1.e-11
The cutoff on the gradient of the density used by the xc calculation
This optional keyword expects a real. Default value: 1.0000000000000000E-10
DENSITY_SMOOTH_CUTOFF_RANGE
gradient_cutoff {real}
Parameter for the smoothing procedure inxc calculation
This optional keyword expects a real. Default value: 0.0000000000000000E+00
TAU_CUTOFF
tau_cutoff 1.e-11
The cutoff on tau used by the xc calculation
This optional keyword expects a real. Default value: 1.0000000000000000E-10
FUNCTIONAL_ROUTINE
FUNCTIONAL_ROUTINE NEW
Select the code for xc calculation
This optional keyword expects a keyword. Default value: NEW
valid keywords: NEW, OLD, TEST_LSD, DEBUG


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