The CP2K project : input section PARAMETER

Section PARAMETER

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%DFTB%PARAMETER.

Information on where to find DFTB parameters. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

SK_FILE
SK_FILE a1 a2 filename
Define parameter file for atom pair
This optional keyword expects precisely 3 words, and may repeat
PARAM_FILE_PATH
PARAM_FILE_PATH pathname
Specify the directory with the DFTB parameter files
This optional keyword expects a word. Default value: ./
PARAM_FILE_NAME
PARAM_FILE_NAME filename
Specify file that contains the SK_FILE names
This optional keyword expects a word. Default value: " "
UFF_FORCE_FIELD
UFF_FORCE_FIELD filename
Name of file with UFF parameters
This optional keyword expects a word. Default value: " "


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