Difference between revisions of "WIEN2k"
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{{software info | {{software info | ||
| − | |description= | + | |description=DFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method |
|license=requires license | |license=requires license | ||
|fields=Computational materials science; Computational chemistry | |fields=Computational materials science; Computational chemistry | ||
}} | }} | ||
| − | [http://www.wien2k.at {{PAGENAME}}] is a {{#show: {{PAGENAME}} |?description}} | + | [http://www.wien2k.at {{PAGENAME}}] is a {{#show: {{PAGENAME}} |?description}}. It is for example a popular code in theoretical spectroscopy. |
== Availability == | == Availability == | ||
Revision as of 22:02, 8 October 2011
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 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.
License
License: Requires license.
A valid license is required to run WIEN2k, typically provided by the academic institution, for the 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 questions ranging from beginner to highly advanced users. 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.
