AMS driver’s tasks and properties

The QuantumESPRESSO engine is an engine used by the AMS driver. While the specific options for the QuantumESPRESSO engine are described in this manual, the definition of the system, the selection of the task and certain (potential-energy-surface-related) properties are documented in the AMS driver’s manual.

In this page you will find useful links to the relevant sections of the AMS driver’s Manual.

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.

Note

Quantum ESPRESSO can only be used for 3D-periodic systems and molecular systems. (Technically Quantum ESPRESSO only supports 3D periodicity, but the AMS driver will automatically place molecular systems in a sufficiently large box and use the assume_isolated = Martyna-Tuckerman option.)

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

• Thermodynamic properties