The CP2K project : input section PZ81

Section PZ81

Index of all sections. This section is located at __ROOT__%ATOM%METHOD%XC%XC_FUNCTIONAL%PZ81.

Uses the PZ functional. This section can be repeated and can not be optional.

This section cites following references: [PERDEW1981] [ORTIZ1994]

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
PARAMETRIZATION
PARAMETRIZATION DMC
Which one of parametrizations should be used
This optional keyword expects a keyword. Default value: ORIGINAL
valid keywords: ORIGINAL, DMC, VMC
SCALE_C
scales the correlation part of the functional
This optional keyword expects a real. Default value: 1.0000000000000000E+00


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