I.V. Popov, D.D. Raenko and A.L. Tchougréeff


Jakontos (γιάκοντος, яхонт) is the package to perform periodic effective Hamiltonian crystal field (EHCF) calculations of open d- and f-shells embedded in a crystalline matrix written by I.V. Popov, D.D. Raenko and A.L. Tchougréeff.
Programming uses our library CARTESIUS_FORT.

The most impotrant feature of the jakontos package is that it produces the full description of the electronic structure of a crystal (electronic densities, Bloch states, band energies) packed in the unperturbed Green's function which can be used as input for our GoGreenGo code. Some additional features are:

  1. User can specify his own core charges, core attraction parameters, resonance parameters and STO orbital exponents;
  2. symmetrization of the density matrix is possible if required;
  3. some other goodies...

Resources: The program is accessible for the registered users of the NetLaboratory system. Please visit the (pre)registaration web page.


A short jakontos reference is available on-line.

Publications: when using this program please quote

  1. In preparation