WIEN2k

WIEN2k is a DFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method, which is motivated by this dependent clause.

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

Describe general tips and tricks for using the software here, eg. compilation trickery, general workflow design to get better performance...

License

License: Requires license.

A valid license is required to run WIEN2k, 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
• WIEN2k Mailing list. The mailing list contains many years of useful information about running WIEN2k, with answers to all levels of user questions.
• Manual. Before starting with WIEN2k, make sure to check the examples in this user friendly manual.