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

WIEN2k_12.1

and was released on 23.July 2012. Version 12.1 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 (lecture notes of the last workshop at PennState), 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), 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.

We proudly announce that the

2000^th 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.

We would like to announce the

20th WIEN2k workshop

held at

Penn State University (State College, Pennsylvania, USA)

12^rd - 16^th August 2013

For more details and registration follow this link. -->

Find out more about our group on http://www.imc.tuwien.ac.at/staff/tc_group_e.php