|Line 1:||Line 1:|
Latest revision as of 09:40, 6 June 2019
|This page is will be deleted pending it's creation on the CC wiki.|
|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.
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.
You can see the examples included with version 4.0 by running:
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:
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:
Note: sometimes Siesta crashes when trying to generate xml output. You can disable this output by adding
to your .fdf input file.
o Siesta homepage