Exploring the PES with AMS

AMS is the new driver program in the 2018 release of the ADF Modeling Suite. The job of AMS 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 BAND.

The input options for these tasks (including the definition of the input geometry) are described in the AMS User Manual.

Important

We recommend you to read the General section of the AMS Manual

Input Geometry

The atom-types, atomic coordinates, lattice vectors and total charge are defined in the AMS part of the input. See the System definition section of the AMS manual

Single Point

See the Tasks section of the AMS manual

Geometry Optimization

See the Geometry Optimization section of the AMS manual

For optimizations under pressure (see AMS manual) we recommend to disable symmetry, use a smaller frozen core, more heavily confine basis functions and use high K-Space integration.

Linear Transit and other PES Scan

See the Linear Transit and other PES Scan section of the AMS manual

Nuclear Gradients and Stress Tensor

See the Nuclear Gradients and Stress Tensor section of the AMS manual