Abinit

module avail abinit/

Abinit is a package whose main program allows one to find the total energy, charge density and electronic structure of molecular systems within Density Functional Theory (DFT).

Usage

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."

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 and Molden. You can use the basic GUI by issuing a command:

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