ABINIT tutorial. Welcome...

Overview of the ABINIT tutorial.


The lessons of this tutorial are aimed at teaching the use of ABINIT, in the UNIX/Linux OS and its variants (Mac OS X, AIX ...). They might be used for other operating systems, but the commands have to be adapted.

Note that they can be accessed from the ABINIT web site as well as from your local ~abinit/doc/tutorial/generated_files/lesson_welcome.html file. The latter solution is of course preferable, as the response time will not depend on the network traffic.


Copyright (C) 2000-2017 ABINIT group (XG)

Welcome. Table of content:

At present, more than thirty lessons are available. Each of them is at most two hours of student work. Lessons 1-4 cover the basics, other lectures are more specialized. There are dependencies between lessons. The following schema should help you to understand these dependencies. In blue, one has the basic lessons. The blocks in red represents additional lessons related to ground-state features of ABINIT. Response-function features of ABINIT are explained in the lessons in the green blocks. Finally, the Many-Body Perturbation Theory capabilities are demonstrated in the lessons belonging to the violet blocks. The right-hand side blocks gather the lessons related to the parallelism inside ABINIT.

Schema 1

Before following the tutorials, you should have read the "new user's guide", as well as the pages 1045-1058 of the paper "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients", by M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992) or, if you have more time, you should browse through the Chaps. 1 to 13 , and appendices L and M of the book Electronic Structure. Basic Theory and Practical Methods. R. M. Martin. Cambridge University Press (2004) ISBN 0 521 78285 6. 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.

Additional information can be found in the ~abinit/doc directory, including the description of the ABINIT project, guide lines for developpers, more on the use of the code (tuning) ...


Brief description of each lesson's content

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

Other lessons present more specialized topics.

II. There is a group of lessons that can be started without any other prerequisite than the lessons 1 to 4, and that you can do in any order (there are some exceptions, though):

III. There is an additional group of lessons on density-functional perturbation theory (phonons, optics, dielectric constant, electron-phonon interaction, elastic response, non-linear optics, Raman coefficients, piezoelectricity ...), for which some common additional information are needed:

     The additional information given by lesson DFPT1 opens the door to      The additional information given by lesson DFPT1 and DFPT2 opens the door to a group of lessons that can be followed independently of each other:

IV. There is another additional group of lessons on many-body perturbation theory (GW approximation, Bethe-Salpeter equation), to be done sequentially):

V. Concerning parallelism, there is another set of specialized lessons. For each of these lessons, you are supposed to be familiarized with the corresponding tutorial for the sequential calculation.

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