- Description
- 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.
- Modulefile
siesta- Directory structure
$SIESTA/Examples/$SIESTA/Docs/$SIESTA/Tests/$SIESTA/Tutorials/$SIESTA/Util/
- Documentation
- SIESTA homepage
- User Manuals
- References
-
- "Self-consistent order-N density-functional calculations for very large systems", P. Ordejón, E. Artacho and J. M. Soler, Phys. Rev. B (Rapid Comm.) 53, R10441-10443 (1996)
- "The SIESTA method for ab initio order-N materials simulation", J. M. Soler, E. Artacho,J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matt. 14, 2745-2779 (2002)
- Configuration
-
- There are two executables: the parallelized MPI binary
siesta, and the serial binary siesta.serial
- Both binaries were compiled with netCDF support, and the following options:
-DBROYDEN_DP -DGRID_DP -DPHI_GRID_SP (see the User's Guide, section 2.2, and 19 Appendix for details)
- The modulefile for SIESTA sets the
ATOM_UTILS_DIR and ATOM_PROGRAM environment variables to make using the pseudo-potentials utilities easier (see the example from the User Guide below)
- Access
- Access to SIESTA 3.2 is restricted to those who hold a valid license for it. If you wish to use SIESTA, please contact support via email making sure you include your username, name of the project leader and a statement indicating what license you hold. Here is the current academic license.
- Usage
- Here is an example of a submission script:
#$ -cwd
#$ -l h_rt=01:00:00
#$ -pe ompi* 4
module purge
module load gcc openmpi/gcc siesta
mpirun siesta < file.fdf
- If you prefer to run a non-parallelized binary, then here is an example of a submission script:
#$ -cwd
#$ -l h_rt=01:00:00
module purge
module load gcc openmpi/gcc siesta
siesta.serial < file.fdf
- To get a feeling how SIESTA is setup on ACENET, here is a modified example from the User's Guide, section 3:
$ module purge
$ module load gcc openmpi/gcc siesta
$ mkdir h2o/
$ cd h2o/
$ cp $SIESTA/Examples/H2O/h2o.fdf ./
$ cp $SIESTA/Pseudo/atom/Tutorial/PS_Generation/O/O.tm2.inp ./
$ sh $ATOM_UTILS_DIR/pg.sh O.tm2.inp
$ cp O.tm2.psf O.psf
$ cp $SIESTA/Examples/Vps/H.psf ./
$ siesta < h2o.fdf