DFTB+

Overview

DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method. The development is supported by various groups, resulting in a code which is probably the most versatile DFTB implementation, with some unique features not available in other implementations so far.

Restrictions on use

None (LGPL licensed).

Set up procedure

Load the module apps/gcc/dftbplus/17.1.

Running the application

See the documentation for examples. The components are multi-threaded, so you will want to run in the smp.pe parallel environment.