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.

Software Category: chem

For detailed information, visit the Abinit
website.

Available Versions

The current installation of Abinit
incorporates the most popular packages. To find the available versions and learn how to load them, run:

module spider abinit

The output of the command shows the available Abinit
module versions.

For detailed information about a particular Abinit
module, including how to load the module, run the module spider command with the module’s full version label. For example:

module spider abinit/10.0.3
ModuleVersion Module Load Command
abinit10.0.3 module load intel-compilers/2023.1.0 impi/2021.9.0 abinit/10.0.3

Build Your Own Version

Users may build their own versions of Abinit
if they wish to use a different compiler/MPI combination. Instructions are available on the Abinit
website. If using the Intel compiler, you need to add the -heap-arrays flag to the Fortran compiler options.

Slurm Script Example

To run Abinit
on the HPC system, a script similar to the following can be used. Abinit
has many options so only a basic example is shown.

#!/bin/bash
#SBATCH --job-name=abinit
#SBATCH -N 3
#SBATCH --ntasks-per-node=40
#SBATCH -t 10:00:00
#SBATCH -p parallel
#SBATCH -A mygroup

module purge
module load intel abinit

# assumes that the textfile “files” is present in the current directory
# pseudopotentials need to be in directory as defined in “files"

srun abinit <files>& gw-$SLURM_JOBID.log

For this example, the text file files has the following content:

gw.in
gw.out
gwi
gwo
gwt
../pseudo/sc-sg15.oncvpsp.psp8
../pseudo/se-sg15.oncvpsp.psp8
../pseudo/mo-sg15.oncvpsp.psp8
../pseudo/w-sg15.oncvpsp.psp8

|  HPC, software, chemistry