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
  • 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 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.