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Overview of the ABINIT tutorials.

These tutorials are aimed at teaching step-by-step the use of ABINIT, in the UNIX/Linux OS and its variants (MacOS, AIX etc.). They might be used for other operating systems, but the commands have to be adapted.

At present, more than forty tutorials are available. Each of them is at most two hours of student work. The set of tutorials is more structured and gradual than the user guides, but one need to invest more time to read them.

Dependencies between tutorials are present. To start with, four tutorials cover the basics of using ABINIT, and one tutorial explains in detail the build of ABINIT (as a complement to the easier user guide type documentation). Six tutorials are intermediate level ones, that might be prerequisite for some more advanced tutorials. The following schema should help to understand these dependencies.

Schema 1

The four basic tutorials are presented at the top, in one orange block. There is also an orange block for the ABINIT_build tutorial. Each block in brown represents one intermediate-level tutorial. The blocks in red gather by themes -one block per theme- the more advanced tutorials. The following themes are covered: ABINIT postprocessors, static DFT, Many-Body Theory and excitations, Density-Functional Perturbation Theory -DFPT- and electron-phonon interaction, multiscale calculations with MULTIBINIT, and parallelism. See the list of acronyms.

The basic tutorials are prerequisite for all other tutorials, as represented by the heavy orange arrows. Then, some relationships between intermediate-level and advanced-level tutorials are indicated, in brown. A heavy brown arrow indicates that the starting intermediate tutorial is mandatory for all the tutorials of the indicated theme, while a dashed brown arrow indicates that only some of the tutorials of the indicated theme will need it.

Inside a theme, there are also subsets of tutorials indicated with a light contour. They are logically related to each other, and usually to be done one after the other. Otherwise, advanced tutorials usually do not have mutual dependencies. There are however three exceptions : the GW1 tutorial is a prerequisite for the paral_MBPT tutorial, the parallelism tutorial is a prerequisite for the U_calc_LR tutorial, while the lattice_wannier tutorial is a prerequisite for the lwf_model tutorial.

Visualisation tools are NOT covered in the ABINIT tutorials. Powerful visualisation procedures have been developed in the Abipy context, relying on matplotlib. See the README of Abipy and the Abipy tutorials.

Before following the tutorials, you should have read the new user’s guide, as well as the pages 1045-1058 of Rev. Mod. Phys. 64, 1045 (1992). If you have more time, you should browse through the Chaps. 1 to 13, and appendices L and M of the book this book by R. M. Martin. Alternatively, the book by J. Kohanoff can also be used (skip sections 5.3, 5.5, 5.6, 8.3-8.6, 9.4, 9.5, 10.2, 10.3, and the whole Chap.12). One of the latter references is a must if you have not yet used another electronic structure code or a Quantum Chemistry package.

After the tutorial, you might find it useful to learn about the test cases contained in the subdirectories of ~abinit/tests/, e.g. the directories fast, v1, v2, … , that provide many example input files. You should have a look at the README files of these directories.

Basic tutorials & ABINIT_build

The basic tutorials 1-4 present the basic concepts, and form a global entity: you should not skip any of these.

  • The basic tutorial 1 deals with the H2 molecule: get the total energy, the electronic energies, the charge density, the bond length, the atomisation energy

  • The basic tutorial 2 deals again with the H2 molecule: convergence studies, LDA versus GGA

  • The basic tutorial 3 deals with crystalline silicon (an insulator): the definition of a k-point grid, the smearing of the cut-off energy, the computation of a band structure, and again, convergence studies …

  • The basic tutorial 4 deals with crystalline aluminum (a metal), and its surface: occupation numbers, smearing the Fermi-Dirac distribution, the surface energy, and again, convergence studies …

  • The ABINIT_build tutorial explains how to compile ABINIT from source including the external libraries. More advanced topics such as using modules in supercomputing centers, compiling and linking with the intel compilers and the MKL library as well as OpenMP threads are also discussed.

Intermediate level tutorials

Tutorials in this group are prerequisite for several other tutorials. Whether it is worth to read them depend on what you are trying to compute with ABINIT.

  • The tutorial on the use of PAW (PAW1) presents the Projector-Augmented Wave method, implemented in ABINIT as an alternative to norm-conserving pseudopotentials, with a sizeable accuracy and CPU time advantage.

  • The tutorial on spin in ABINIT presents the properties related to spin: spin-polarized calculations and spin-orbit coupling.

  • The tutorial on polarization and finite electric field deals with the computation of the polarization of an insulator (e.g. ferroelectric, or dielectric material) thanks to the Berry phase approach, and also presents the computation of materials properties in the presence of a finite electric field (also thanks to the Berry phase approach).

  • An introduction on parallelism in ABINIT should be read before going to the next tutorials about parallelism. One simple example of parallelism in ABINIT will be shown.

  • The tutorial DFPT1 (RF1 - response function 1) presents the basics of DFPT within ABINIT. The example given is the study of dynamical and dielectric properties of AlAs (an insulator): phonons at Gamma, dielectric constant, Born effective charges, LO-TO splitting, phonons in the whole Brillouin zone. The creation of the “Derivative Data Base” (DDB) is presented.

The additional information given by tutorial DFPT1 opens the door to:

  • The tutorial DFPT2 (RF2 - response function 2) presents the analysis of the DDBs that have been introduced in the preceeding tutorial RF1. The computation of the interatomic forces and the computation of thermodynamical properties is an outcome of this tutorial.

Other tutorials present more specialized topics.

ABINIT postprocessors

Some ABINIT postprocessors have one dedicated tutorial. For some processors (ANADDB, MULTIBINIT), there are even more tutorials, presented under other themes. Alternatively, there are also specific User Guides for several postprocessors..

  • The tutorial on aTDEP (aTDEP1) shows how to capture anharmonicities by means of an harmonic Temperature Dependent Effective Potential (TDEP).

  • The tutorial on cut3d deals with the use of the CUT3D utility to analyse wavefunctions and densities.

  • The tutorial on the fold2bloch postprocessor deals with the use of the fold2Bloch utility to unfold band structures from supercell calculations.

  • The tutorial on Optic, the utility that allows one to obtain the frequency-dependent linear optical dielectric function and the frequency dependent second order nonlinear optical susceptibility, in the simple “Sum-Over-State” approximation. Prerequisite: DFPT1.

  • The tutorial on Wannier90 deals with the Wannier90 library to obtain Maximally Localized Wannier Functions.

  • The tutorial on Z2Pack shows how to use the Z2Pack application with an interface to ABINIT, to compute the Z2 topological invariant and find topologically non-trivial insulators.

DFT beyond basics

** Prerequisite: PAW1.**

  • The tutorial on the properties at nucleus shows how to compute the electric field gradient and isomer shift (at the nucleus position).

  • The tutorial on DFT+U shows how to perform a DFT+U calculation using ABINIT, and will lead to compute the projected DOS of NiO.

  • The tutorial U_calc_cRPA shows how to determine the U value for DFT+U with the constrained Random Phase Approximation (cRPA) using projected Wannier orbitals. Prerequisite: DFT+U. Require at least 8 cores.

  • The tutorial U_calc_LR shows how to determine the U value for DFT+U with the linear response method. Prerequisite: DFT+U.

  • The tutorial PAW2 presents the generation of atomic data for use with the PAW method.

  • The tutorial PAW3 demonstrates how to test a generated PAW dataset using ABINIT, against the ELK all-electron code, for diamond and magnesium. Prerequisite: PAW2.

  • The tutorial on electron-positron annihilation shows how to perform Two-Component Density-Functional Theory (TCDFT) calculations in the PAW framework to obtain the positron lifetime in the perfect material, the lifetime of a positron localized in a vacancy, the electron-positron momentum distribution wavefunctions and densities.

Many-Body Theory & excitations

This group of three tutorials on Many-Body Perturbation Theory (GW approximation, Bethe-Salpeter equation) is to be done sequentially:

  • The first tutorial on GW (GW1) deals with the computation of the quasi-particle band gap of Silicon (semiconductor), in the GW approximation (much better than the Kohn-Sham LDA band structure), with a plasmon-pole model.

  • The second tutorial on GW (GW2) deals with the computation of the quasi-particle band structure of Aluminum, in the GW approximation (so, much better than the Kohn-Sham LDA band structure) without using the plasmon-pole model.

  • The tutorial on the Bethe-Salpeter Equation (BSE) deals with the computation of the macroscopic dielectric function of Silicon within the Bethe-Salpeter equation.

The two following tutorials do not rely on Many-Body Perturbation Theory

  • The tutorial on DFT+DMFT shows how to perform a DFT+DMFT calculation on SrVO3 using projected Wannier functions. Prerequisite: DFT+U.

  • The tutorial on TDDFT deals with the computation of the excitation spectrum of finite systems, thanks to the Time-Dependent Density Functional Theory approach, in the Casida formalism.

Advanced tutorials on DFPT & electron-phonon interaction.

Prerequisite DFPT1 for all tutorials in this section. Also DFPT2 for all electron-phonon tutorials.

Density-functional perturbation theory gives access to many properties of materials (phonons, dielectric constant, electron-phonon interaction, elastic response, Raman coefficients, piezoelectricity …)

  • The tutorial on the elastic properties presents the computation with respect to the strain perturbation and its responses: elastic constants, piezoelectricity.

  • The tutorial on static non-linear properties presents the computation of responses beyond the linear order, within Density-Functional Perturbation Theory (beyond the simple Sum-Over-State approximation): Raman scattering efficiencies (non-resonant case), non-linear electronic susceptibility, electro-optic effect. Comparison with the finite field technique (combining DFPT calculations with finite difference calculations), is also provided.

  • The tutorial on building Lattice wannier function presents how to use anaddb to build the lattice Wannier functions (LWF).

Electron-phonon interaction has been the subject of major efforts in the last years. Three tutorials are already available to present the new implementations.

Two legacy tutorials on electron-phonon interaction are still present. The implementations are still available at time of writing, but have been superseded by the new implementations, described in the above-mentioned tutorials.

MULTIBINIT tutorials

Prerequisite DFPT1 and DFPT2 for all tutorials in this section.

Advanced tutorials on parallelism

Prerequisite parallelism for all tutorials in this section.

For each of these tutorials, familiarization with the corresponding tutorial for the sequential calculation is mandatory, if it exists.


Note that not all features of ABINIT are covered by these tutorials. For a complete feature list, please see the Topics page. For examples on how to use these features, please see the ~abinit/tests/* directories and their accompanying README files.