Section NNP

• This section contains all information to run a Neural Network Potential (NNP) calculation.

• Section path: CP2K_INPUT / FORCE_EVAL / NNP

• This section cannot be repeated.

• This section cites the following references: [Behler2007] [Behler2011] [Schran2020] [Schran2020b]

• Subsections

  • BIAS
  • MODEL
  • PRINT

• Keywords

  • NNP_INPUT_FILE_NAME
  • SCALE_FILE_NAME

• Keyword descriptions

  NNP_INPUT_FILE_NAME
  	NNP_INPUT_FILE_NAME {String}
  	File containing the input information for the setup of the NNP (n2p2/RuNNer format).
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: input.nn

  SCALE_FILE_NAME
  	SCALE_FILE_NAME {String}
  	File containing the scaling information for the symmetry functions of the NNP.
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: scaling.data