ABINIT

Z MetaCentrum
Přejít na: navigace, hledání


Description

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.

Availability

Freely available to users. Modules:

abinit-7.10.5-gcc
abinit-7.10.2-gcc
abinit-7.10.2-intel

Licence

GPLv3

Use

Initialize environment and run abinit:

module add abinit-7.10.2-gcc
abinit
or abinit-gui

To use abinit-gui you need to copy a file /software/abinit-7.10.2/gui/ABINIT_variables.json to current directory. This is to avoid an error message "File 'ABINIT_variables.json' does not exist. Help and pre-processing might not be available."

Notice: This application supports parallel computing (MPI, OpenMP) which can have weird consequences. For more details about parallel computing visit the page How to compute/Parallelization.
Notice: This application use or needs GUI – graphical interface. To use the application in graphical mode see Remote desktop or X-Window.

parallel use

Experiments of MetaCentrum users shows that the most effective way to use ABINIT parallel is by using MPI and not OpenMP:

export OMP_NUM_THREADS=1
mpirun /software/abinit-7.10.2/intel/bin/abinit <input >output

GUI

There is available some basic GUI environment. However there can be used also GUIs from other MetaCentrum modules. The GUI overview is listed at ABINIT FAQ. Modules available in MetaCentrum are: XCrysDen, Scilab and Molden. You can use the basic GUI by issuing a command:

java -jar ${basedir}/../gui/AbinitGUI.jar

Documentation

Documentation is available at http://www.abinit.org/doc.

Program manager

meta@cesnet.cz

Homepage

http://www.abinit.org/