FORCE_EVAL

Section can be repeated.

parameters needed to calculate energy and forces and describe the system you want to analyze. [Edit on GitHub]

Keywords

Keyword descriptions

METHOD: enum = QS

Usage: METHOD

Valid values:

  • QS Alias for QUICKSTEP

  • SIRIUS PW DFT using the SIRIUS library

  • FIST Molecular Mechanics

  • QMMM Hybrid quantum classical

  • EIP Empirical Interatomic Potential

  • QUICKSTEP Electronic structure methods (DFT, …)

  • NNP Neural Network Potentials

  • MIXED Use a combination of two of the above

  • EMBED Perform an embedded calculation

  • IPI Recieve forces from i–PI client

Which method should be used to compute forces [Edit on GitHub]

STRESS_TENSOR: enum = NONE

Usage: stress_tensor (NONE|ANALYTICAL|NUMERICAL|DIAGONAL_ANA|DIAGONAL_NUM)

Valid values:

  • NONE Do not compute stress tensor

  • ANALYTICAL Compute the stress tensor analytically (if available).

  • NUMERICAL Compute the stress tensor numerically.

  • 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

Controls the calculation of the stress tensor. The combinations defined below are not implemented for all methods. [Edit on GitHub]