AMS driver’s tasks and properties

Geometry, System definition

The definition of the system, i.e. the atom types, atomic coordinates, and lattice vectors (and optionally, atomic masses for isotopes) are part of the AMS driver input.

See the System definition section of the AMS manual.

Tasks: exploring the PES

The job of the AMS driver is to handle all changes in the simulated system’s geometry, e.g. during a geometry optimization or molecular dynamics calculation, using energy and forces calculated by the engine.

These are the tasks available in the AMS driver:

• GCMC (Grand Canonical Monte Carlo)

• Geometry Optimization

• IRC (Intrinsic Reaction Coordinate)

• Molecular Dynamics

• NEB (Nudged Elastic Band)

• PESScan (Potential Energy Surface Scan, including linear transit)

• Single Point

• Transition State Search

• Vibrational Analysis

Properties in the AMS driver

The following properties can be requested from the QuantumEspresso engine in the AMS driver’s input:

• Elastic tensor

• Hessian

• Nuclear gradients (forces)

• Normal modes

• PES point character

• Phonons

• Stress tensor