WIEN2k

From SNIC Documentation
Jump to: navigation, search

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

ResourceCentreDescription
KappaNSCthroughput cluster resource of 26 TFLOPS
MatterNSCcluster resource of 37 TFLOPS dedicated to materials science
TriolithNSCCapability 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:

  FieldAE FTEGeneral activities
Weine Olovsson (NSC)NSCComputational materials science90Application 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.