The ABINIT package has been developed as a GNU open source density-functional theory (DFT) code since 2000 and it provides to material scientists an efficient and robust software for first-principles simulations of systems made of electrons and nuclei [1–3]. It is being developed by several active research groups that continuously extend the code to the most recent advances in theoretical and numerical techniques.
Initially built to handle pseudopotentials on a planewave basis, ABINIT has been extended to handle the projector augmented wave (PAW) method, to perform molecular dynamics simulations and calculations using the paradigm of “second principles” [4], to compute linear response properties (dynamical matrices, Born effective charges, dielectric, elastic and piezoelectric tensors, nonlinear electro-optical coefficients, etc.) thanks to the Density-Functional Perturbation Theory (DFPT), to get access to excited states (GW, Time-Dependent Density-Functional Theory, Dynamical Mean-Field Theory, DMFT) and many other crystal properties. Its strong scaling performance on up to 10,000 cores has been demonstrated for realistic runs and system sizes, including complex applications such as DMFT or Path Integral Molecular Dynamics (PIMD) [5].
A full set of robust norm-conserving pseudopotentials (pseudodojo project, http://www.pseudo-dojo.org/) and PAW datasets (JTH and GBRV tables) for most of the atoms of the Mendeleev periodic table have been recently generated and tested against all-electron calculations [6], which makes the use of ABINIT possible for almost all crystals and molecules. The ABINIT software project is also linked and interfaced to several other software projects in the field of atomistic modeling, either by sharing routines or libraries (LibXC, ELPA, TRIQS, BigDFT, Wannier90), or thanks to common file formats (FHIPP, OCTOPUS, YAMBO, SIESTA, ATOMPAW, OCEAN, ASE), making ABINIT extremely convenient for widespread use.
Instructions on ABINIT installation can be downloaded at https://school2019.abinit.org/images/lectures/abischool2019_installing_abinit_lecture.pdf. If you meet troubles, you can ask for help on the ABINIT forum at https://forum.abinit.org.
[1] X. Gonze et al., Z. Kristallogr. 220, 558-562 (2005).
[2] X. Gonze et al., Comput. Phys. Commun. 180, 1582 (2009).
[3] X. Gonze et al., Comput. Phys. Commun. 205, 106 (2016).
[4] J. C. Wojdel, P. Hermet, M. P. Ljungberg, P. Ghosez, and J. Iniiguez, J. Phys.: Cond. Matter 25, 305401 (2013).
[5] F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
[6] M. J. van Setten et al., Comput. Phys. Commun. 226, 39 (2018); K. Lejaeghere et al., Sciences 351, 6280 (2016).