ABINIT

ABINIT is an open-source software suite for first-principles calculations of the electronic structure of materials within density functional theory (DFT), many-body perturbation theory (MBPT), and related formalisms. It is particularly well suited for periodic systems such as crystals, surfaces, and nanostructures. In the present environment, ABINIT can be used for plane-wave pseudopotential calculations on CPU partitions.

Installed versions

  • 10.6.5 (installed)

Submitting an ABINIT calculation

In the current environment, ABINIT is made available through the module system. After loading the module, the helper command ABINIT1065 is available in PATH and can be used to submit a non-interactive SLURM job in the form:

module purge
module load abinit
ABINIT1065 4 si_test.abi

This submits an ABINIT 10.6.5 calculation using 4 MPI tasks according to si_test.abi.

ABINIT example input files

All files belonging to the project should be located in the same working directory.

1. The basic input

The ABINIT input file for this example is shown below as si_test.abi:

# Silicon SCF test

natom 2
ntypat 1
znucl 14
typat 1 1

acell 10.26 10.26 10.26

rprim
 0.0 0.5 0.5
 0.5 0.0 0.5
 0.5 0.5 0.0

xred
 0.00 0.00 0.00
 0.25 0.25 0.25

ecut 12

kptopt 1
ngkpt 4 4 4
nshiftk 1
shiftk 0.0 0.0 0.0

nstep 30
toldfe 1.0d-6

prtwf 0

pseudos "Si_r.psp8"

This example describes a ground-state self-consistent field (SCF) calculation for crystalline silicon in the diamond structure using the PBE exchange-correlation functional and an ONCVPSP norm-conserving pseudopotential. The primitive cell contains 2 silicon atoms. A 4x4x4 Monkhorst-Pack k-point mesh is used, which reduces to 8 irreducible k-points by symmetry. The pseudopotential is specified directly in the input file with the pseudos variable. This is the recommended syntax in modern ABINIT format.

2. Pseudopotential file

The silicon pseudopotential file used in this calculation is Si_r.psp8. This is an ONCVPSP norm-conserving (relativistic) pseudopotential readable by ABINIT 10.6.5.

For the present workflow:

Optional previous output files from earlier runs may be removed if a completely clean restart is desired.

ABINIT-specific information

You can find ABINIT-specific information at the following locations:

ABINIT should be cited as

Please cite the appropriate ABINIT reference when publishing results obtained with this software. For the present version family, the output itself recommends citing:

  • Verstraete, M. J. et al., Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials, J. Chem. Phys. 163, 164126 (2025).

If ONCVPSP pseudopotentials are used, it is also appropriate to cite:

  • Hamann, D. R., Optimized norm-conserving Vanderbilt pseudopotentials, Phys. Rev. B 88, 085117 (2013).

Last update by Milán SZŐRI: 2026-04-15