SIESTA¶

SIESTA is an original method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

Usage¶

SIESTA Module¶

SIESTA has to be loaded using Lmod prior to running it.

$ module load SIESTA

Once the module has been loaded you will need to set some enviroment variables:

You can also list all available versions using Lmod's spider command:

$ module spider SIESTA

----------------------------------------------------------------
  SIESTA:
----------------------------------------------------------------
     Versions:
        SIESTA/psml-R1-foss-2018b
        SIESTA/3.2-foss-2018b
        SIESTA/3.2-intel-2017a
        SIESTA/4.1-b3-PEXSI-0.9.2-foss-2017b
        SIESTA/4.1-b3-PEXSI-0.9.2-intel-2017a
        SIESTA/4.1-b3-foss-2017b
        SIESTA/4.1-b3-intel-2017a
        SIESTA/4.1-b3-intel-2018a
        SIESTA/4.1-b3-NCDF4-intel-2017a
        SIESTA/4.1-b4-foss-2018b
        SIESTA/4.1-b4-intel-2018b

----------------------------------------------------------------
  For detailed information about a specific "SIESTA" module 
  (including how to load the modules) use the module's full name.
  For example:

     $ module spider SIESTA/psml-R1-foss-2018b
----------------------------------------------------------------

Loading the module for SIESTA will also give you access to transiesta binary and some utilities such as tbtrans, denchar, phtrans, etc.

How to run SIESTA¶

How to run through SLURM¶

Submission scripts should contain the following lines to run SIESTA:

Batch script for a parallel execution of SIESTA

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=SIESTA_JOB
#SBATCH --cpus-per-task=1
#SBATCH --mem=20gb
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err
#SBATCH --mail-user=your@email.org

module load SIESTA/4.1-b4-intel-2018b

srun siesta < input.fdf