ABINIT

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors, based on Density-Functional Perturbation Theory, and many more properties.

Availability and Restrictions

Versions

The following versions of ABINIT are available on OSC clusters:

Version Oakley
7.10.5 X*
* Current default version

You can use module spider abinit to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.

Access

ABINIT is available to all OSC users without restriction.

Publisher/Vendor/Repository and License Type

ABINIT, Open source

Usage on Oakley

Set-up

To configure your environment for use of ABINIT on Oakley, run the following command: module load abinit. The default version will be loaded. To select a particular ABINIT version, use module load abinit/version. For example, use  module load abinit/7.10.5 to load ABINIT 7.10.5 on Oakley.

Further Reading

Supercomputer: 
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