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_16.1

and was released on 12. December 2016. Version 16.1 is a major update, with speedups (matrix diagonalization, hf, lapwso), new features (HDLOs, NMR for metals, new meta-GGAs, wien2wannier, BerryPI) and fixing some bugs. 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 year the

24. WIEN2k workshop

will be held at

TU Vienna, Vienna, Austria.

18. - 22. September 2017

More details can be found here .

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.

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