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This page gives hints on how to build an input file for a ground state calculation with the ABINIT package.


The computation of the ground state energy of an assembly of nuclei and electrons placed in a repeated cell can be done using (1) plane waves and norm-conserving pseudopotentials, or, (2) so-called “Projector-Augmented Waves” (PAW method), with appropriate pseudoatomic data, or (3) wavelets. The wavelet framework is described here.
In the plane wave framework, the program admits many different types of pseudopotentials. There are several complete sets of norm-conserving pseudopotentials available for most elements of the periodic table. The recommended one (GGA) comes from the ONCVPSP generator (with spin-orbit coupling). For PAW calculation,the recommended one (GGA and LDA) is the JTH table in the PAW XML format. The choice between norm-conserving pseudopotentials or PAW is deduced automatically by the choice of the pseudopotential in the “files” file. An input file must specify the following items: the crystalline structure and symmetries. the set of k-points used. the exchange and correlation functional. the convergency settings. possibly PAW special settings. possibly, input variables for spin- polarized systems and spin orbit coupling calculations.

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  • The lesson 1 deals with the H2 molecule: get the total energy, the electronic energies, the charge density, the bond length, the atomisation energy
  • The lesson 2 deals again with the H2 molecule: convergence studies, LDA versus GGA
  • The 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 …
  • The 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 …