This tutorial is aimed at teaching the use of ABINIT, in the UNIX/Linux OS and its variants (OSF, HP-UX, AIX ...). It might be used for other operating systems, but the commands have to be adapted.
Note that it can be accessed from the ABINIT web site as well as from your local ~ABINIT/Infos/Tutorial/welcome.htmll file. The latter solution is of course preferable, as the response time will be independent on the network traffic.
At present, six lessons are available. Each of them is at most two hours of student work. Lessons 1-4 cover basics, other lectures are more specialized.
Before following the tutorial, 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).
After the tutorial, you might find useful to learn about the tests cases contained in directories ~ABINIT/Test_fast, ~ABINIT/Test_v1, ~ABINIT/Test_v2, ~ABINIT/Test_v3 and ~ABINIT/Test_v4, that provide many example input files. You should have a look at the README files of these directories.
Additional informations can be found in the ~ABINIT/Infos directory, including the description of the ABINIT project, guide lines for developpers, more on the use of the code (tuning) ...
Lessons 1-4 present the basic concepts, and form a whole : you should not skip one of these.
* Lesson 1 deals with the H2 molecule : get the total energy, the electronic energies, the charge density, the bond length, the atomisation energy
* Lesson 2 deals again with the H2 molecule : convergence studies, LDA versus GGA
* Lesson 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 ...
* Lesson 4 deals with crystalline aluminum (a metal), and its surface: occupation numbers, smearing the Fermi-Dirac distribution, the surface energy, and again, convergence studies ...
Lessons 5 and beyond present more specialized topics. You can pick one of these at random : with lessons 1-4 you know enough to start one of the others.
* the fifth lesson deals with the 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 (in the future, it should also present the interatomic forces and the computation of thermodynamical properties).
* the sixth lesson deals with the computation of the quasi-particule band structure of Silicon, in the GW approximation (so, much better than the Kohn-Sham LDA band structure)
That's all for now ...
The following topics should be covered later :
* the choice of pseudopotentials