Adding a new dimension to DFT calculations of solids ...
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and L. D. Marks
Institute of Materials Chemistry, TU Vienna
P. Blaha, K.Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks,
J. Chem. Phys. 152, 074101 (2020)
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
3600 user groups and has about 19000 citations on Google scholar (Blaha
WIEN2k). A recent extensive overview on WIEN2k is given in:
The current version is
and was released on 7. February 2023. Version 23.2 contains an important bug fix for cubic symmetries introduced in WIEN2k_23.1. Upgrading from version 23.1 is very important, results for cubic systems in WIEN2k_23.1 are unreliable.
Upgrading from WIEN2k_21 (or earlier) is highly recommended too.
We proudly announce that the
3000th license of WIEN2k
was granted free of charge to
Dr. Daniel Ion Bilc, Babeș-Bolyai University, Romania
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/
©2001 by P. Blaha and K. Schwarz