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Adding a new dimension to DFT calculations of solids ...

P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka and J. Luitz

Inst. f. Materials Chemistry, TU Vienna

The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. It has been licensed by more than 2000 user groups.

    The current version is


    and was released on 16. October 2014. Version 14.2 is a minor update, fixing some bugs and introducing better support for various options in w2web. Upgrading is in particular for w2web-users highly recommended.
In the last years it became a tradition to have at least one "WIEN-workshop" every year (lecture notes of the last workshop at PennState University / USA), where new and experienced users can learn more about the code, get intensive hands-on training, interchange ideas and share experiences. This series started in 1993 in Vienna and subsequent workshops were held not only in Vienna, but also in Trieste (Italy), Isfahan (Iran), Kyoto and Tokyo (Japan), UCLA (California,US), IHCP (Singapore), Nantes, France, together with the International Conference on Advanced Materials Modelling and several times at PennState Univ. (US). In April 2006 we have held a WIEN2k-workshop in Vienna, which was joined together with the DFTEM2006 conference in honor of Karlheinz Schwarz, where we celebrated his 65th birthday.

This year the

23. WIEN2k workshop

will be held at

McMaster University, Hamilton, Canada.

(including an exciting trip to the Niagara Falls !)

4. - 7. June 2016

More details and registration can be found here.

    We proudly announce that the

    2000th license of WIEN2k

    was granted free of charge to

    Prof. Gopalan Srinivasan, Oakland University, USA

    We would also like to take the opportunity to thank all WIEN2k users for their continuous interest and the lively discussions on the WIEN2k-mailinglist. In particular we want to acknowledge all who have contributed to this package. This international cooperation is largely responsible for the success of WIEN2k.

Find out more about our group on

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©2001 by P. Blaha and K. Schwarz