ABINIT
The main program of ABINIT uses pseudopotentials and plane waves. It calculates total energy, charge density, and electronic structure of molecules and periodic solids using Density Functional Theory (DFT); performs geometry optimization and molecular dynamics simulations based on forces and pressures from DFT calculations; or generates dynamical matrices, Born effective charges, dielectric tensors, and other properties using Density Functional Perturbation Theory. Excited states can be calculated using Time-Dependent Density Functional Theory (for molecules) or the GW approximation (many-body perturbation theory). Additionally, numerous utility programs are provided. The basis set library includes all elements 1-109 of the periodic table. ABINIT is suitable for research in solid-state physics, materials science, chemistry, and materials engineering, including solids, molecules, material surfaces, and interfaces such as conductors, semiconductors, insulators, and metals.
1. Script Template
#!/bin/bash
#SBATCH --nodes=1 # Number of nodes
#SBATCH --ntasks-per-node=56 # Number of cores per node
#SBATCH --ntasks=56 # Total number of cores
#SBATCH --partition=g1_share # Queue partition; must specify the correct partition
#SBATCH --job-name=hello # Job name
#SBATCH --output=hello.%j.out # Normal log output (%j parameter value is jobId)
#SBATCH --error=hello.%j.err # Error log output (%j parameter value is jobId)
##############################################
# Software Envrironment #
##############################################
unset I_MPI_PMI_LIBRARY # Unset default MPI library, use Intel's built-in
export I_MPI_JOB_RESPECT_PROCESS_PLACEMENT=0 # Parameter modification required for Intel multi-node jobs
module load intel/2022 intelmpi/2022 # Load Intel environment
##############################################
# Run job #
##############################################
export OMP_NUM_THREADS=1
abinit < tstring.files >log