WIEN2k

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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.

Contents

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 9090 Application support, installation and help

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