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 1500 user groups.

The current version is

WIEN2k_10.1

and was released on 7.June 2010. Version 10.1 is a very important update, fixing some bugs and introducing several new features. Upgrading is highly recommended.

In the last years it became a tradition to have at least one "WIEN-workshop" every year, 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, Isfahan (Iran), Kyoto (Japan), UCLA (California,US) and at IHCP in Singapore. 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 workshop was held at Nantes, France, together with the International Conference on Advanced Materials Modelling.

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 http://www.imc.tuwien.ac.at/staff/tc_group_e.php