Welcome¶
Overview of the ABINIT tutorials.¶
These tutorials are aimed at teaching 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, nearly forty tutorials are available. Each of them is at most two hours of student work. Tutorials 14 cover the basics, other lectures are more specialized. There are dependencies between tutorials. The following schema should help you to understand these dependencies.
The base tutorials are presented at the top, in orange. The blocks in red represents additional tutorials related to groundstate features. Responsefunction features are explained in the tutorials in the light brown blocks. Finally, the ManyBody Perturbation Theory capabilities are demonstrated in the tutorials belonging to the dark brown blocks. The righthand side blocks gather the tutorials related to the parallelism inside ABINIT.
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 10451058 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. The latter reference 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.
Tutorials on basic concepts¶
 The compilation howto 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.
The tutorials 14 present the basic concepts, and form a global entity: you should not skip any of these.

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

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

The tutorial 3 deals with crystalline silicon (an insulator): the definition of a kpoint grid, the smearing of the cutoff energy, the computation of a band structure, and again, convergence studies …

The tutorial 4 deals with crystalline aluminum (a metal), and its surface: occupation numbers, smearing the FermiDirac distribution, the surface energy, and again, convergence studies …
Other tutorials present more specialized topics.
Miscellaneous advanced tutorials¶
There is a group of tutorials that can be started without any other prerequisite than the tutorials 1 to 4, and that you can do in any order (there are some exceptions, though):

The tutorial on spin in ABINIT presents the properties related to spin: spinpolarized calculations and spinorbit coupling.

The tutorial on the use of PAW (PAW1) presents the ProjectorAugmented Wave method, implemented in ABINIT as an alternative to normconserving pseudopotentials, with a sizeable accuracy and CPU time advantage.

The tutorial on the generation of PAW atomic data files (PAW2) presents the generation of atomic data for use with the PAW method. Prerequisite: PAW1.

The tutorial on the validation of a PAW atomic datafile (PAW3) demonstrates how to test a generated PAW dataset using ABINIT, against the ELK allelectron code, for diamond and magnesium. Prerequisite: PAW1 and PAW2.

The tutorial on the properties of the nuclei shows how to compute the electric field gradient. Prerequisite: PAW1.

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

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).

The tutorial on electronpositron annihilation shows how to perform TwoComponent DensityFunctional 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 electronpositron momentum distribution wavefunctions and densities.

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 DFT+U shows how to perform a DFT+U calculation using ABINIT, and will lead to compute the projected DOS of NiO. Prerequisite: PAW1.

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 the calculation of effective interactions U and J by the cRPA method shows how to determine the U value with the constrained Random Phase Approximation using projected Wannier orbitals. Prerequisite: DFT+U.

The tutorial on the determination of U for DFT+U shows how to determine the U value with the linear response method, to be used in the DFT+U approach. Prerequisite: DFT+U.

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

The “howto guide for developers” introduces the new developer to the development of new functionalities in ABINIT.
DFPTrelated tutorials¶
There is an additional group of tutorials on densityfunctional perturbation theory (phonons, optics, dielectric constant, electronphonon interaction, elastic response, nonlinear optics, Raman coefficients, piezoelectricity …), for which some common additional information are needed:
 The tutorial DFPT 1 (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, LOTO 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 DFPT 2 (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.

The tutorial on Optic, the utility that allows to obtain the frequency dependent linear optical dielectric function and the frequency dependent second order nonlinear optical susceptibility, in the simple “SumOverState” approximation.
The additional information given by tutorials DFPT1 and DFPT2 (Optic not needed) opens the door to several tutorials: the group of tutorials starting with the computation of elastic properties, followed by the two multibinit tutorials, the tutorial on nonlinear optics, and the group of electronphonon tutorials:

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

The first tutorial on MULTIBINIT presents the basic use of the MULTIBINIT application, how to build a harmonic model by using a secondprinciples approach for lattice dynamics simulations based on atomic potentials fitted on firstprinciples calculations.

The second tutorial on MULTIBINIT presents how to build a spin model and run spin dynamics in MULTIBINIT.

The tutorial on static nonlinear properties presents the computation of responses beyond the linear order, within DensityFunctional Perturbation Theory (beyond the simple SumOverState approximation): Raman scattering efficiencies (nonresonant case), nonlinear electronic susceptibility, electrooptic effect. Comparison with the finite field technique (combining DFPT calculations with finite difference calculations), is also provided.

The introductive tutorial on the electronphonon interaction presents the electronphonon driver integrated with the ABINIT executable, discuss important technical details related to the implementation and the associated input variables. The drawbacks/advantages with respect to the implementation available in ANADDB are also discussed.

The tutorial on mobility calculations explains how to compute phononlimited carrier mobilities in semiconductors within the relaxation time approximation (RTA)

The tutorial on zeropoint renormalization and temperaturedependence of electronic structure explains how to obtain the electron selfenergy due to phonons, compute the zeropoint renormalization (ZPR) of the band gap as well as temperaturedependent band gaps (or the whole electronic structure).
Two obsolete tutorials on electronphonon interaction are still present. The implementations are still available at time of writing, but have been superseded by the new implementations, described in the abovementioned tutorials. Their prerequisite is also tutorials DFPT1 and DFPT2 (Optic not needed):

The obsolete tutorial on the electronphonon interaction presents the use of the utility MRGKK and ANADDB to examine the electronphonon interaction and the subsequent calculation of superconductivity temperature (for bulk systems).

The obsolete tutorial on temperature dependence of the electronic structure presents the computation of the temperature dependence of the electronic structure, the zeropoint motion effect, the lifetime/broadening of eigenenergies.
MBPTrelated tutorials¶
There is another additional group of tutorials on manybody perturbation theory (GW approximation, BetheSalpeter equation), to be done sequentially):

The first tutorial on GW (GW1) deals with the computation of the quasiparticle band gap of Silicon (semiconductor), in the GW approximation (much better than the KohnSham LDA band structure), with a plasmonpole model.

The second tutorial on GW (GW2) deals with the computation of the quasiparticle band structure of Aluminum, in the GW approximation (so, much better than the KohnSham LDA band structure) without using the plasmonpole model.

The tutorial on the BetheSalpeter Equation (BSE) deals with the computation of the macroscopic dielectric function of Silicon within the BetheSalpeter equation.
Tutorials on parallelism¶
Concerning parallelism, there is another set of specialized tutorials. For each of these tutorials, you are supposed to be familiarized with the corresponding tutorial for the sequential calculation.

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

Parallelism for groundstate calculations, with plane waves presents the combined kpoint (K), planewave (G), band (B), spin/spinor parallelism of ABINIT (so, the “KGB” parallelism), for the computation of total energy, density, and ground state properties

Parallelism based on “images”, e.g. for the determination of transitions paths (NEB or string method), or for PIMD, that can be activated alone, or on top of other parallelisms, e.g. the “KGB” parallelism for force calculations.

Parallelism for groundstate calculations, with wavelets presents the parallelism of ABINIT, when wavelets are used as a basis function instead of planewaves, for the computation of total energy, density, and ground state properties

Parallelism of DFPT calculations you need to be familiarized with the calculation of response properties within ABINIT, see the tutorial DFPT 1 (RF1)

Parallelism of ManyBody Perturbation calculations (GW) allows to speed up the calculation of accurate electronic structures (quasiparticle band structure, including manybody effects).
Note
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.
To learn how to compile the code from source, please consult this guide: