Abinit

ABINIT finds the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within DFT, using pseudopotentials and a planewave basis, or augmented plane waves, or even wavelets. ABINIT can also go beyond DFT, i.e. the many-body perturbation theory (GW approximation) and Time-Dependent DFT. ABINIT includes options to optimize the geometry according to the DFT forces and stresses,  to perform molecular dynamics simulation using these forces, or to generate dynamical (vibrations – phonons) properties, dielectric properties, mechanical properties, thermodynamical properties, etc.

In addition to the main ABINIT code, several utility programs are provided.

An example job is available on Bridges-2 in directory /opt/packages/examples/Abinit

Documentation

• http://www.abinit.org/

Usage on Bridges-2

• To see what versions of Abinit are available, and if there is more than one, which is the default, along with some help, type

  module spider Abinit

  To see what other modules are needed, what commands are available and how to get additional help type

  module help  Abinit

   

• To use Abinit, include a command like this in your batch script or interactive session to load the Abinit module (note ‘module load’ is case-sensitive). Be sure you also load any other modules needed, as listed by the module help Abinit command.

  module load Abinit

   

• Use mpirun to run the Abinit program, with a command like:

  mpirun  abinit < input-file > output-file