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SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.

The SIESTA group

Table of Contents

  1. How to access the software
  2. Example batch script (MPI)


How to access the software

Depending on the version, you might have to load additional modules until you can load SIESTA:

module load iccifort/2020.1.217
module load impi/2021.6.0
module load Siesta/4.1.5

Available SIESTA versions can be listed with module spider Siesta. Specifying a version will list the needed modules: module spider Siesta/4.1.5

Available binaries:

Loading the module Siesta will define the variable $EBROOTSIESTA. You can find all binaries provided by the module in the folder $EBROOTSIESTA/bin.

Example batch script (MPI)


### Job name, %J is the job ID
#SBATCH --job-name=siesta.%J

### Request the time you need for execution. The full format is D-HH:MM:SS
### You must at least specify minutes or days and hours and may add or
### leave out any other parameters
#SBATCH --time=60

#### Request the memory you need for your job. You can specify this
### in either MB (1024M) or GB (4G).
#SBATCH --mem-per-cpu=3900M

# Request 12 processes, all on a single node
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12

# Load the required modulefiles
module load iccifort/2020.1.217
module load impi/2021.6.0
module load Siesta/4.1.5

# execute the SIESTA binary
$MPIEXEC $FLAGS_MPI_BATCH siesta < RUN.fdf > RUN.out

zuletzt geändert am 01.03.2023

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