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1 Introduction

The Linearized Augmented Plane Wave (LAPW) method has proven to be one of the most accurate methods for the computation of the electronic structure of solids within density functional theory. A full-potential LAPW-code for crystalline solids has been developed over a period of more than twenty years. A first copyrighted version was called WIEN and it was published by

P. Blaha, K. Schwarz, P. Sorantin, and S. B. Trickey, in
Comput. Phys. Commun. 59, 399 (1990).

In the following years significantly improved and updated UNIX versions of the original WIEN-code were developed, which were called WIEN93, WIEN95 and WIEN97. Now a new version, WIEN2k, is available, which is based on an alternative basis set. This allows a significant improvement, especially in terms of speed, universality, user-friendliness and new features.

WIEN2k is written in FORTRAN 90 and requires a UNIX operating system since the programs are linked together via C-shell scripts. It has been implemented successfully on the following computer systems: Pentium systems running under Linux, IBM RS6000, HP , SGI , Compac DEC Alpha, and SUN. It is expected to run on any modern UNIX (LINUX) system.

Hardware requirements will change from case to case (small cases with 10 atoms per unit cell can be run on any Pentium PC with 128 Mb under Linux), but generally we recommend a powerful PC or workstation with at least 256 Mb (better 512 Mb or more) memory and 1 Gb (better a few Gb) of disk space. For coarse grain parallization on the k-point level, a cluster of PCs with a 100 Mb/s network is sufficient. Faster communication is recommended for the fine grain (single k-point) parallel version.

In order to use all options and features (such as the new graphical user interface w2web or some of its plotting tools) the following public domain program packages in addition to a F90 compiler must be installed:

Usually these packages should be available on modern systems. If one of these packages is not available, it can either be installed from public domain sources (see Chapt. 11) or the corresponding configuration may be changed (e.g. using vi instead of emacs). None of the principal components of WIEN2k requires these packages, only for advanced features or w2web they are needed.

WIEN2k has the following features that are new with respect to WIEN97:

The development of WIEN2k was made possible by support from many sources. We try to give credit to all who have contributed. We hope not to have forgotten anyone who made an important contribution for the development or the improvement of the WIEN2k code. If we did, please let us know (we apologize and will correct it). The main developers in addition to the authors are the following groups:

We want to thank those WIEN97 users, who reported bugs or made suggestions and thus contributed to new versions as well as persons who have made major contributions in the development of previous versions of the code:

This work was supported by the following institutions:




We take this opportunity to thank for all contributions.
For suggestions or bug reports please contact the authors by email:

\framebox{ \parbox[c]{7cm}{ \begin{center}\texttt{\textbf{pblaha@theochem.tuwi... ....at}}\\ \texttt{\textbf{kschwarz@theochem.tuwien.ac.at}}\\ \end{center} } }


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pblaha 2011-03-22