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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

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:

WIEN2k: An APW+lo program for calculating the properties of solids.

P. Blaha, K.Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks, J. Chem. Phys. 152, 074101 (2020)

    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.

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