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.
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.
The current version is
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.
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
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.