Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
communications and data analytics.

PSCBridges

Allocation requests now being accepted.     More information  

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.

 

Documentation:

 

 

Include  commands like these in your job script.

Load the ABINIT module:

module load Abinit

Use mpirun to run the abinit program:

mpirun -np $PBS_NUM_PPN  abinit < input-file > output-file