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Installation packages

Applications

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. Production version. Built for ia32/x86_64 Linux, x86_64 OSX and 32bit Windows

DP

DP is a linear response time-dependent density functional theory code in frequency reciprocal space on a plane waves basis set to calculate dielectric and optical properties. New development release, optimized for i686 or x86_64

EXC

EXC is an exciton code working in reciprocal space, frequency domain and using plane waves basis to calculate dielectric and optical properties. Optimized for i686 or x86_64

Tosca

Tosca is a package for computing optical spectra of solids in the IP-RPA approximation able to study complex systems like surfaces or clusters, compiled for i386.

  • (01/01/2010) this code is obsolete and not maintained anymore; replaced by Yambo

Octopus

Octopus is a package aimed at the simulation of the electron-ion dynamics of finite systems under the influence of time-dependent electromagnetic fields. It has used to calculate linear and non-linear absorption spectra, harmonic spectra, laser induced fragmentation. The package files below depend on Sparskit 2.18. Optimized for i686 and x86_64

fhi98PP

fhi98PP generates norm-conserving pseudopotentials of the Hammann and Troullier-Martins types, employing common parameterizations of the local-density approximation and generalized gradient approximations for exchange and correlation. Compiled for x86_64

PSPConvert

PSPConvert is a conversion tool between fhi, cpi and ncpp pseudopotential file formats written in Python 2.4. Requires pygsl-0.9.3.

Yambo

Yambo performs Many-Body calculations in solid state and molecular physics, relying on the Kohn-Sham wavefunctions generated by two DFT (Abinit and PWscf) packages. Compiled for i386 and x86_64.

V_Sim

V_Sim visualizes atomic structures such as crystals, grain boundaries, ... either in .d3 or in plain text format. Built on CentOS 5 and Ubuntu 8.04 for i386

Exciting

Exciting is a FP-LAPW package for investigation of excited state properties, within the framework of time-dependent DFT (TDDFT) as well as within many-body perturbation theory (MBPT). Built for x86_64 Linux

ELK

Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Built for x86_64 Linux

APE

APE is a tool for generating atomic pseudopotentials within the DFT framework i.e. standard non-relativistic Hamann and Troullier–Martins potentials but also using the relativistic and semi-core extensions to these schemes. Built for x86_64 Linux

Dependencies

Sparskit is a basic toolkit for sparse matrix computations by Yousef Saad. Required by Octopus packages on this page. Built on CentOS 5 (32 bit)

PyGSL provides a python interface for the GNU scientific library GSL. Required by PSPConvert. Built on CentOS 5 (32 bit)

LiveCD

ETSF software distribution packaged as a bootable live CD. Comes with documentation and tutorials. Requires an Intel or AMD 64bit cpu class computer with at least 512 MB memory.

  • (29/10/2010) release 4 iso with updated Abinit based on customized desktop Ubuntu 10.
  • (11/01/2010) release 3 iso uploaded with extra documentation and patches
  • (10/04/2009) included V-sim application reported to be broken with some graphic cards on release 2.
  • (27/01/2009) release 2 with Abinit updated to 5.6 due to license expiration.

View a ten-minute screencast to see how it works.

Installation procedure

  • For the individually installable files – minimum requirements: an Intel/AMD Pentium4 class computer with 256 MB RAM and 100 MB free hard disk space / a recent Debian or Redhat Linux operating system.

    Most Linux variants come with some sort of installation management software namely dpkg for Debian (Knoppix, Ubuntu, …) and rpm for Redhat style distributions (Fedora, OpenSUSE, ...). From a terminal window, the packagename.rpm can be installed to a subdirectory in the /opt tree by invoking sudo rpm ‑ivh packagename.rpm. Running the yum utility may solve dependencies errors. Similarly, the packagename.deb will be installed by sudo dpkg ‑I packagename.deb and missing dependencies solved with apt‑get. Tar files contain relocatable binaries; uncompress with gzip or bzip2 utilities and install with tar.

  • For the ISO files – minimum requirements: an Intel/AMD amd64 class computer with at least 512 MB RAM and fast graphic display.

    They contain a binary image of bootable Linux operating system with the ETSF software preinstalled in the /usr directory tree. After burning the .iso file to a CD(R or RW), the disk is inserted to cold boot the computer and is designed to automatically detect hardware components and to operate from RAM without installing anything on the user hard disk.