ABINIT

Introduction

ABINIT is a package which 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, or augmented plane waves, or even wavelets.

Some possibilities of ABINIT go beyond Density Functional Theory, i.e. the many-body perturbation theory (GW approximation) and Time-Dependent Density Functional Theory.

ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or 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, a number of utility programs are provided: mrgddb, anaddb, aim, conducti, optics, mrgscr, cut3d, and fold2Bloch.

The project web site is http://www.abinit.org .

A reference for ABINIT is:

  1. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos,
    Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Reviews of Modern Physics,
    Volume 64, pages 1045-1097, 1992.

Availability

Version 8.0.8 of ABINIT is installed on BlueRidge, Cascades, and NewRiver.

Usage

ABINIT requires that several modules be loaded before it can be run. One version of the appropriate commands is:

      module purge
      module load intel/15.3
      module load mvapich2/2.1
      module load mkl/11.2.3
      module load abinit/8.0.8

after which, the program can be run by a command like:

      abinit < prefix.files

Examples

Here is an example batch script which uses ABINIT. The single input file tbase1_x.files actually names several other input files which are required for the run.

#! /bin/bash
#PBS -l walltime=00:05:00
#PBS -l nodes=1:ppn=1
#PBS -W group_list=newriver
#PBS -q open_q
#PBS -j oe

cd $PBS_O_WORKDIR

module purge
module load intel/15.3
module load mvapich2/2.1
module load mkl/11.2.3
module load abinit/8.0.8

abinit < tbase1_x.files

A complete set of files to carry out a similar example calculation are available in a tar file.