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WIEN2k is a DFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method. It is for example a popular code used in theoretical spectroscopy.


KappaNSCthroughput cluster resource of 26 TFLOPS
MatterNSCcluster resource of 37 TFLOPS dedicated to materials science
TriolithNSCCapability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree

Tips and tricks

WIEN2k can e.g. be compiled with the Intel Fortran compiler, though it is important to check the compatibility with the version at hand. For details, check the home page and mailing list.


License: Requires license.

WIEN2k is not free. A valid license is required for running it, an academic user should typically be covered on the institution level, for details see .


These experts have registered specific competence on this subject:

  FieldAE FTEGeneral activities
Weine Olovsson (NSC)NSCComputational materials science90Application support, installation and help


  • Main web page. Official website, here lots of information can be found.
  • WIEN2k Mailing list. The mailing list contains many years of useful information about running WIEN2k, with answers to questions ranging from the beginner to the highly advanced user level. Also, for the latest news, bug reports etc., check this list.
  • Manual. Before starting with WIEN2k, make sure to check the examples in this user friendly manual.