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SIESTA

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 strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems.

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 and all-electron methods.

Support site:
https://departments.icmab.es/leem/siesta/
Eligibility
Faculty/Researchers
Staff
Students
License Type
Freeware
Installation instructions

Linux installation instructions

Use modules to load the applications available in the scientific application stack. Please contact IT Linux Support or open a ticket with the IT Help Desk to install a new version of this application.

Loading SIESTA from the scientific application stack

Setting up

First, prepare the input files - FDF file & the pseudopotential reference file(s) (.fdf & .psf)

Load SIESTA
$ module load siesta

Go to your working directory where your input file is:

$ cd <your_working_directory>

Then run siesta with your input file (e.g. h2o.fdf):

$ siesta < h2o.fdf

Outputs

After a successful run (in this example, H2O), there should be following files:

fdf.logcontains all the data used, explicit or chosen by default
O.ion,H.ioncomplete information about the basis and KB projectors
h2o.XVcontains positions and velocities
h2o.STRUCT_OUTcontains the final cell vectors and positions in “crystallographic” format
h2o.DMcontains the density matrix to allow a restart
h2o.ANIcontains the coordinates of every MD step, in this case only one
h2o.FAcontains the forces on the atoms
h2o.EIGcontains the eigenvalues of the Kohn-Sham Hamiltonian
h2o.xmlXML marked-up output