National Nanotechnology Infrastructure Network

National Nanotechnology Infrastructure Network

Serving Nanoscale Science, Engineering & Technology




Wien2k is a robust code for electronic structure calculations.  It is based on density functional theory within a full-potential linearized augmented plane wave (FLAPW) + localized orbitals (lo) method.  This is a semi-commercial code, however the CNF has a site license that allows users to take advantage of this package on the CNF cluster.


  • Energy bands and density of states
  • Total energy, forces, and equilibrium geometries
  • electric field graidients, hyperfine fields, isomer shifts
  • spin polarized calculations (ferromagnetic or antiferromagnetic)
  • spin-orbit coupling
  • optical properties
  • x-ray emission and absorption spectra, electron energy loss spectra (EELs)
  • fermi surfaces
  • LDA, GGA, meta-GGA, LDA+U, orbital polarization


Wien2k development is done primarily at the Institute for Materials Chemistry, Technishche Universitat Wien, Austria.  The main developers are:

  • P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz.
  • A more extensive list of contributors can be found here.

Getting Started:


Tutorials and Workshops

Relevant Research Articles:

LAPW+lo Basis Set

The First Article describing the original version of WIEN (note the basis set now used is different)

A More Recent Overview of the Code

Publications Based on the Code

  • An extensive list of publications based on Wien2k/Wien97/Wien95 can be found here.

Questions, Comments...

Please contact:

Derek Stewart
stewart (at)
Cornell Nanoscale Science and Technology Facility, Cornell University