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Introduction

SIESTA
Description: Linear-scaling DFT based on Numerical Atomic Orbitals
SHARCNET Package information: see SIESTA software page in web portal
Full list of SHARCNET supported software


SIESTA performs self-consistent DFT employing order-N techniques developed for tight-binding, founded on using Numerical Atomic Orbitals (NAOs) as a basis set.

Version Selection

The currently installed version (as of December, 2017) is version 4.0. To see all available versions, run:

module avail siesta

To load version 4.0, run:

module load siesta/4.0

This will put siesta and transiesta executable in your path so you can use them from the command line.

Examples

You can see the examples included with version 4.0 by running:

ls $EBROOTSIESTA/Examples

To try the examples, copy them to your own space (in this example scratch directory):

cp -r $EBROOTSIESTA/Examples ~/scratch/
cd ~/scratch/

Then to try the SiH example:

cd Examples/SiH

Copy the pseudopotential files:

cp ../Vps/* .

Create a file siesta_job.sh with the following content (replace def-someuser with your own account):

#!/bin/bash
#SBATCH --account=def-someuser
#SBATCH --ntasks=4               # number of MPI processes
#SBATCH --mem-per-cpu=1024M      # memory; default unit is megabytes
#SBATCH --time=0-00:05           # time (DD-HH:MM)
module load siesta/4.0
srun siesta < sih.fdf               

Finally, submit the job (using 4 MPI processes in this example) with:

sbatch siesta_job.sh

General Notes

Note: sometimes Siesta crashes when trying to generate xml output. You can disable this output by adding

WriteXML F

to your .fdf input file.

References

o Siesta homepage
https://departments.icmab.es/leem/siesta/