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Section FORCE_EVAL

Index of all sections. This section is located at __ROOT__%FORCE_EVAL.

parameters needed to calculate energy and forces and describe the system you want to analyze. This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

METHOD
METHOD
Which method should be used to compute forces
This optional keyword expects a keyword. Default value: QS
valid keywords:
  • QS: Electronic structure methods (DFT, ...)
  • FIST: Molecular Mechanics
  • KG: Kim Gordon models (DFT)
  • QMMM: Hybrid quantum classical
  • EIP: Empirical Interatomic Potential
  • QUICKSTEP: Electronic structure methods (DFT, ...)
  • KIM_GORDON: Kim Gordon models (DFT)
  • EP: Non-orthogonal perturbation
  • MIXED: Use a combination of two of the above
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 expects a keyword. Default value: NONE
valid keywords:
  • NONE: Do not compute stress tensor
  • ANALYTICAL: Compute the stress tensor analytical (if available).
  • NUMERICAL: Compute the stress tensor numerically.
  • 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


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