Section FORCE_EVAL

• parameters needed to calculate energy and forces and describe the system you want to analyze.

• Section path: CP2K_INPUT / FORCE_EVAL

• This section can be repeated.

• Subsections

  • BSSE
  • DFT
  • EIP
  • EMBED
  • EXTERNAL_POTENTIAL
  • MIXED
  • MM
  • NNP
  • PRINT
  • PROPERTIES
  • PW_DFT
  • QMMM
  • RESCALE_FORCES
  • SUBSYS

• Keywords

  • METHOD
  • STRESS_TENSOR

• Keyword descriptions

  METHOD
  	METHOD {Keyword}
  	Which method should be used to compute forces
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: QS
  	List of valid keywords: EIP Empirical Interatomic Potential EMBED Perform an embedded calculation FIST Molecular Mechanics MIXED Use a combination of two of the above NNP Neural Network Potentials QMMM Hybrid quantum classical QS Alias for QUICKSTEP QUICKSTEP Electronic structure methods (DFT, ...) SIRIUS PW DFT using the SIRIUS library

  STRESS_TENSOR
  	STRESS_TENSOR {Keyword}
  	Controls the calculation of the stress tensor. The combinations defined below are not implemented for all methods.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: ANALYTICAL Compute the stress tensor analytically (if available). DIAGONAL_ANALYTICAL Compute the diagonal part only of the stress tensor analytically (if available). DIAGONAL_NUMERICAL Compute the diagonal part only of the stress tensor numerically NONE Do not compute stress tensor NUMERICAL Compute the stress tensor numerically.