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 and cannot be optional.

• Subsections

  • BSSE
  • DFT
  • EIP
  • EP
  • EXTERNAL_POTENTIAL
  • MIXED
  • MM
  • PRINT
  • PROPERTIES
  • QMMM
  • RESCALE_FORCES
  • SUBSYS

• Keywords

  • METHOD
  • STRESS_TENSOR

• Keyword descriptions

  METHOD
  	METHOD <STRING>
  	Which method should be used to compute forces
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: QS
  	List of valid keywords: EIP Empirical Interatomic Potential EP Non-orthogonal perturbation FIST Molecular Mechanics KG Kim Gordon models (DFT) KIM_GORDON Kim Gordon models (DFT) MIXED Use a combination of two of the above QMMM Hybrid quantum classical QS Electronic structure methods (DFT, ...) QUICKSTEP Electronic structure methods (DFT, ...)

  STRESS_TENSOR
  	STRESS_TENSOR (NONE|ANALYTICAL|NUMERICAL|DIAGONAL_ANA|DIAGONAL_NUM)
  	Controls the calculation of the stress tensor. The combinations defined below are not implemented for all methods.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: ANALYTICAL Compute the stress tensor analytical (if available). DIAGONAL_ANALYTICAL Compute the diagonal part only of the stress tensor analytical (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.