From Documentation
| Line 36: | Line 36: | ||
to your .fdf input file. | to your .fdf input file. | ||
| + | |||
| + | ==References== | ||
| + | |||
| + | o Siesta homepage<be> | ||
| + | www.icmab.es/siesta | ||
Revision as of 19:36, 28 February 2013
| SIESTA |
|---|
| 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 |
Contents
The latest stable version of Siesta is 3.1 and users are strongly encouraged to use it.
To load the siesta module, execute:
module load siesta/3.1
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.
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
WriteXML F
to your .fdf input file.
References
o Siesta homepage<be> www.icmab.es/siesta