FORCE_EVAL

Section can be repeated.

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

Subsections

Keywords

METHOD

Type: enum
Default: QS
Usage: METHOD

Description: Selects the method used by this FORCE_EVAL section to compute energies, forces, and related properties.

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 in the Quickstep module, including GPW and GAPW DFT.
NNP Neural Network Potentials
MIXED Use a combination of two of the above
EMBED Perform an embedded calculation
IPI Receive forces from an i-PI client

Mentions: ⭐Run a First Calculation

STRESS_TENSOR

Type: enum
Default: NONE
Usage: stress_tensor (NONE|ANALYTICAL|NUMERICAL|DIAGONAL_ANA|DIAGONAL_NUM)

Description: Controls the calculation of the stress tensor. The combinations defined below are not implemented for all methods.

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

Mentions: ⭐Geometry and cell optimization