Please note: The FAQ pages at the HPCVL website are continuously being revised. Some pages might pertain to an older configuration of the system. Please let us know if you encounter problems or inaccuracies, and we will correct the entries.
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. It is mainly used for linear-scaling ab-initio calculations for large and complex systems. At present, both serial and MPI-parallel versions of the program are installed, but the parallel version encounters problems which we are working to resolve.