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.
