WIEN2k

WIEN2k is a DFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method. It is for example a popular code used in theoretical spectroscopy.

Availability

Resource	Centre	Description
Kappa	NSC	throughput cluster resource of 26 TFLOPS
Matter	NSC	cluster resource of 37 TFLOPS dedicated to materials science
Triolith	NSC	Capability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree

Tips and tricks

WIEN2k can e.g. be compiled with the Intel Fortran compiler, though it is important to check the compatibility with the version at hand. For details, check the home page and mailing list.

License

License: Requires license.

WIEN2k is not free. A valid license is required for running it, an academic user should typically be covered on the institution level, for details see http://www.wien2k.at/order/index.html .

Experts

These experts have registered specific competence on this subject:

		Field	AE FTE	General activities
Weine Olovsson (NSC)	NSC	Computational materials science	90	Application support, installation and help

Links

• Main web page. Official website, here lots of information can be found.
• WIEN2k Mailing list. The mailing list contains many years of useful information about running WIEN2k, with answers to questions ranging from the beginner to the highly advanced user level. Also, for the latest news, bug reports etc., check this list.
• Manual. Before starting with WIEN2k, make sure to check the examples in this user friendly manual.