Abinit¶

ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT).

NERSC provides modules for abinit.

Use the module avail command to see what versions are available:

nersc$ module avail abinit

Example¶

See the example jobs page for additional examples and information about jobs.

Cori¶

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --time=01:00:00
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=2
#SBATCH --constraint=haswell

module load abinit
srun abinit < example.in

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