The CP2K project : input section RELATIVISTIC

Section RELATIVISTIC

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%RELATIVISTIC.

parameters needed and setup for relativistic calculations. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

METHOD
method DKH
type of relativistic correction used
This optional keyword expects a keyword. Default value: NONE
valid keywords: NONE, DKH
DKH_ORDER
DKH_order 2
The order of the DKH transformation
This optional keyword expects an integer. Default value: 2
TRANSFORMATION
transformation full
type of DKH transformation, full: use full matrix transformation, molecule: use transformation blocked by molecule, atom: use atomic blocks
This optional keyword expects a keyword. Default value: FULL
valid keywords: FULL, MOLECULE, ATOM
Z_CUTOFF
z_cutoff 50
The minimal atomic number considered for atom transformation
This optional keyword expects an integer. Default value: 1
POTENTIAL
POTENTIAL {FULL,ERFC}
External potential used in DKH transformation, full 1/r or erfc(r)/r
This optional keyword expects a keyword. Default value: ERFC
valid keywords: FULL, ERFC


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