ABINIT
ABINIT is a suite of programs for materials science, which implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids.
It implements density functional theory by solving the Kohnâ€“Sham equations describing the electrons in a material, expanded in a plane wave basis set and using a selfconsistent conjugate gradient method to determine the energy minimum. Computational efficiency is achieved through the use of fast Fourier transforms, and pseudopotentials to describe core electrons. As an alternative to standard normconserving pseudopotentials, the projector augmentedwave method may be used. In addition to total energy, forces and stresses are also calculated so that geometry optimizations and ab initio molecular dynamics may be carried out. Materials that can be treated by ABINIT include insulators, metals, and magnetically ordered systems including MottHubbard insulators.
Website  http://www.abinit.org/ 
Licenses  GNU General Public License 3.0 
Categories  Sample simulation Spectroscopies DFT/HFT Modelling Molecular Dynamics Computational Chemistry 
Software Requirements   
Hardware Requirements   
Platforms  Linux 
Languages  Fortran 
Input Formats  ASCII 
Output Formats  ASCII 
Howto  
Installed on the central cluster. In order to run it, first:
and then:


Documentation / Tutorials  
References  
Instruments  ID20 (ESRF) ID32 (ESRF) 