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 (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.
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.
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.