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octubre, 2012:

Abinit

General Information

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 or wavelet basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors, based on Density-Functional Perturbation Theory, and many more properties. Excited states can be computed within the Many-Body Perturbation Theory (the GW approximation and the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory (for molecules). In addition to the main ABINIT code, different utility programs are provided.  netcdf, bigdft, wannier90, etsf_io, libxc, etc. plugins are included. 7.0.4 version is installed.

How to send Abinit

The programs are in /software/bin/abinit. For instance, to execute abinit in the queue system scripts use

/software/bin/abinit/abinit < input.files > out.log

Depending on the number of cores asked to the queue system it will execute in parallel. The jobs can be also submitted with the interactive qsub command.

There are other utilities like aim, anaddb, band2eps, conducti, cut3d, lwf, macroave, mrgddb, mrggkk, newsp, optic, etc.

Benchmark

We have made a small benchmark with the 6.12.3 version.

System 1 cores 4 cores 8 cores
Xeon12 7218 2129 1045
Xeon8 7275 1918 1165
Itanium 8018 2082 1491
Opteron 17162 4877 2802

We observe that Abinit works fine in itanium and xeon nodes while in opteron nodes is slower.

More information

Abinit web page.

Online manuals.