The CP2K project : input section PBE

Section PBE

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

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

This section cites following references: [Perdew1996] [Zhang1998]

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
switches between the original PBE and the revised PBE proposed ba Yingkai Zhang and Weitao Yang
This optional keyword expects a keyword. Default value: ORIG
valid keywords: ORIG, REVPBE
SCALE_X
scales the exchange part of the functional
This optional keyword expects a real. Default value: 1.0000000000000000E+00
SCALE_C
scales the correlation part of the functional
This optional keyword expects a real. Default value: 1.0000000000000000E+00


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