Siesta

Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is a powerful, open-source computer program used by physicists, chemists, and materials scientists to model and simulate the behavior of atoms, molecules, and solids. Available versions: siesta 4.1.5, siesta 5.4.2.

Usage

Example script : testSiesta.sh

#!/bin/bash
#SBATCH -J test-siesta
#SBATCH -o test_siesta_out%j.out
#SBATCH -e test_siesta_err%j.err
#SBATCH -N 1
#SBATCH -p cierzo_thin

module load siesta/4.1.5
#module load siesta/5.4.2

echo "==> SIESTA binary : $(which siesta)"
echo "==> SIESTA version / help output:"
echo ""

ldd $SIESTA_BIN/siesta

mpirun -np 1 siesta --help

echo "done!!"

Submit with :

sbatch --account=your_project_ID testSiesta.sh

More info :

• https://siesta-project.org/siesta/About/overview.html