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SIESTA is an O(N) DFT code for electronic structure calculations and ab initio molecular dynamics simulations for molecules and solids. It uses norm-conserving pseudopotentials and linear combination of numerical atomic orbitals (LCAO) basis set.

How to Access SIESTA

NERSC uses modules to manage access to software. To use the default version of SIESTA, type:

% module load siesta


Access Restrictions

SIESTA is available at NERSC only to researchers at academic or public (non-defense) labs.

You must certify that this condition is met by using the siesta_register command. A NERSC consulting trouble ticket will be generated and you will be provided access in a timely manner.  The procedure for doing this is as follows:

  1. module load siesta
  2. siesta_register
  3. follow instructions
  4. wait for confirmation email from NERSC consultants


Sample Batch Script to Run SIESTA on Cori

#!/bin/bash -l
#SBATCH -q debug
#SBATCH -t 00:20:00
#SBATCH -J my_job
module load siesta
srun -n 32 -c 1 siesta < test.fdf > test.out

Then submit the job script using the sbatch command, e.g., assuming the job script name is

% sbatch


The SIESTA code (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is a  supported by the SIESTA Project at the Institute of Materials Science of Barcelona (ICMAB). 

Siesta Manuals

Compilation Instructions

Some advanced users may be interested in tweaking the SIESTA build parameters and building SIESTA themselves in their own directory. In order to aid in this process, and to provide a greater degree of transparency, the arch.make file is available. The following procedure was used to build SIESTA on Cori. In the main SIESTA source directory do:

cd Ojb
sh ../Src/
cp /usr/common/software/siesta/arch.make .


PackagePlatformCategoryVersionModuleInstall DateDate Made Default
SIESTA cori applications/ material sciences 3.2-pl-5 siesta/3.2-pl-5 2016-01-06 2016-06-29
SIESTA cori applications/ material sciences 4.0.2 siesta/4.0.2 2018-11-13 2018-11-13