The CP2K project : input section XALPHA

Section XALPHA

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%XC%XC_FUNCTIONAL%XALPHA.

Uses the XALPHA (SLATER) functional. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
activates the functional
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
XA
XA 0.7
Value of the xa parameter (this does not change the exponent, just the mixing)
This optional keyword expects a real. Default value: 6.6666666666666663E-01
SCALE_X
scales the exchange part of the functional
This optional keyword expects a real. Default value: 1.0000000000000000E+00


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