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.
To see what versions of Abinit are available type
module avail Abinit
To see what other modules are needed, what commands are available and how to get additional help type
module help Abinit
Include commands like these in your job script.
module load Abinit
Be sure you also load any other modules needed, as listed by the
module help Abinit command.
- Define the variable I_MPI_JOB_RESPECT_PROCESS_PLACEMENT to be zero so that task placement commands are effective; otherwise, they are ignored:
export I_MPI_JOB_RESPECT_PROCESS_PLACEMENT=0 # for bash setenv I_MPI_JOB_RESPECT_PROCESS_PLACEMENT 0 # for csh
- Use mpirun to run the abinit program:
mpirun abinit < input-file > output-file