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Information

Purpose: Ab initio electronic structure, Molecular Dynamics
Latest version: 4.0.1
License: Mixed - Free for academics users.
Website: https://departments.icmab.es/leem/siesta/

SIESTA is a program for ab initio electronic structure and molecular dynamics of solids and molecules.

SIESTA applies DFT hamiltonians (LDA, GGA) to strictly localized numerical basis sets and non-local pseudopotentials to obtain electronic structures. From these it can compute solid properties (band structure, DOS, k-space sampling, dielectric polarisation, phonons), perform Born-Oppenheimer molecular dynamics (NVT and NPT), and, in recent versions, Van der Waals potentials and ballistic electron transport properties (TranSIESTA).

 

 

Benchmark

SIESTA 3.2 benchmark at collserola

Actual speed-up (green) and ideal speed-up (blue) vs. number of cores for the conjugated gradient optimisation of a hydrogen atom in solid silicon using the SIESTA methodology.

 

 

SLURM Submit script example

For more information use the Job Script Generator.

siesta_example.slm
#!/bin/bash
#SBATCH -J siesta_example
#SBATCH -e siesta_example.err
#SBATCH -o siesta_example.out
#SBATCH -p std
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH --mem=4G

module load apps/siesta/4.0.1
 
INPUT_DIR=${PWD}
OUTPUT_DIR=${PWD}

cd $TMPDIR
cp -r $INPUT_DIR $TMPDIR
mpijob siesta < siesta_example.inp > siesta_example.out
cp ./* $OUTPUT_DIR

 

 

 

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