Pittsburgh Supercomputing Center 

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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 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. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation).

In addition to the main ABINIT code, utility programs mrgddb, anaddb, newsp, cut3d, aim, and conducti are present in the package. Others might be found on the Web site.

Utilites mrgddb (Merge of Derivative DataBases) and anaddb (Analysis of Derivative DataBases) post-process reponses to atomic displacements and/or to homogeneous electric fields as generated by abinit, to produce full phonon band structures or thermodynamics functions.

The newsp program performs a crude interpolation among the wavefunctions at different k points and is useful in reformatting wavefunction files to restart jobs on either new unit cell geometries, new planewave cutoffs, or new k point grids. Most of its capabilities have been transferred recently inside abinit, however.

cut3d can be used to post-process the three-dimensional density (or potential) files generated by abinit. It deduces charge density in selected planes (for isodensity plots), along selected lines, or at selected points. It calculates the Hirshfeld decomposition of the charge density in "atomic" contributions.

aim is also a post-processor for the three-dimensional density files generated by abinit. It performs the Bader Atom-In-Molecule decomposition of the charge density in "atomic" contributions.

conducti computes the frequency-dependent optical conductivity.

Many commercial or free software packages can be used to visualize ABINIT output.

Installed on Blacklight.

Blacklight version 6.12.1 and 6.8.1

Executables are in the following directories:

  • For 6.12.1: /usr/local/packages/Abinit/abinit-6.12.1/bin
  • For 6.8.1: /usr/local/packages/abinit-6.8.1/bin

Usage

  1. Create a batch job which:
    1. Sets up the use of the module command in a batch job.
    2. Loads the Intel Fortran module
      module load ifort
    3. Uses mpirun to run the abinit program with a command like:
      mpirun -np $PBS_NCPUS directory-path-to-executable/abinit < input-file > output-file
  2. Submit the job with the qsub command.

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