Calculation Types

Groundstate properties

Many properties are derived from the ground state density or the Kohn-Sham-orbitals.



  • Band structure
  • Total energy
  • Charge density
  • Fermi energy
  • Density of states
  • Fermi surface

Iterative optimization

Many questions in DFT require some kind of optimization. In such a case, one needs to perform a ground state calculation for each step in order to find the optimal parameters. Each new step is calculated from the previous one according to some algorithm that makes use of the history.


  • Structure optimization

Aggregate properties

The idea here is to calculate ground state properties for a set of data points in some parameter space. The points are independent from each other and can thus be calculated in any order or in parallel. Finally one obtains a function of these parameters, from which certain properties can be derived.


  • Phonons
  • Volume optimization
  • All kinds of convergence tests

The generation of the necessary input files is most easily obtained by using the templating tools.

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