|This page is flagged as an 'ancient wiki page' and is under review in ticket .|
|Note: Some of the information on this page is for our legacy systems only. The page is scheduled for an update to make it applicable to Graham.|
|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 latest stable version of Siesta is 3.2 (patch) 4 and users are strongly encouraged to use it.
To load the siesta module, execute:
module load siesta/3.2
You can add this line to your startup script (.bashrc) to avoid executing it every time you log in.
Both serial and mpi compiled executables are available, named siesta-serial and siesta-mpi respectively.
Siesta 3.1 is still available, but will be removed soon.
To try the examples, first download the source code from Siesta website, using this link
To get the file directly to SHARCNET, just execute:
then unpack the files with
tar xvfz siesta-3.2-pl-5.tgz
There is a comprehensive set of examples in the tests directory. To try them, first log into a development node. On orca, you can do this by doing:
On the development node it is possible to run short test programs without using sqsub. Next do:
In that directory, edit the file
so it has the line:
Then to make sure you can find Siesta, execute:
module load siesta
Now you can cd into any of the directories in the tests directory and run :
This will copy the necessary pseudopotentials and then run the serial version of Siesta.
If you want to run again, without using make, then just:
siesta-serial < ../FILE.fdf
where you would replace FILE with the actual name of the .fdf file in the example you are trying.
Example of starting an mpi job (after module is loaded):
sqsub -q mpi -r 40m -n 4 -o example.out -i example.fdf siesta-mpi
Example of starting a serial job (after module is loaded):
sqsub -q serial -r 40m -o example.out -i example.fdf siesta-serial
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