SIESTA
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.
Table of Contents
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.
#!/usr/bin/zsh
### 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 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
