Computational facilites

Hardware

42 calculation nodes

2 Xeon E5520 Quad Core 2.27 GHz: 8 cores
24 GB RAM
Infiniband adapter

90 calculation nodes

2 Xeon E5645 (57,6 base GFlops): 12 cores
48 GB RAM
Infiniband adapter

Total: CPU = 13413 GFlops = 13,4 TFlops (theoretical)

2 GPUs Tesla M2050 (515 GFlops)
18 GPUS Tesla M2090 (665 GFlops)

Total: GPU = 13000 GFlops = 13 TFlops (theoretical)

We acknowledge the CIDIR-Gipuzkoa for hosting in its facilities of the Korta building.

Software Tools

The group participates in the development of the following ab initio software packages.

ABINIT: ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis.
OCTOPUS: Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. Electrons are described quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the Pseudopotential approximation.
YAMBO: YAMBO is a FORTRAN/C code for Many-Body calculations in solid state physics. Includes full GW and TDDFT. Excitons are obtained by solving the Bethe-Salpeter equation. Yambo works in a plane waves basis set and it is extensively documented via on-line tutorials and a user-dedicated forum.

Further info

PRACE (Partnership for advanced computing in Europe)'s second implementation phase (2IP) project started on October 1st, 2011, after the selection process of relevant codes. The ETSF's free software is being targeted by the materials science service of PRACE 2IP. Read more.

Search