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WIEN2007 - W O R K S H O P

Hands on workshop on the WIEN2k package

June 11-14, 2007
Penn State University, University Park, PA, USA
Chairman: J. Sofo (Materials Simulation Center, PennState)


The third US workshop on the WIEN code is a hands-on activity dedicated to teach the use of the WIEN2k Density Functional Theory Package. WIEN2k is one of the most popular electronic structure codes used to perform calculations with the Full Potential LAPW method. The workshop is a unique opportunity to learn the use, power and limitations of the package with tutoring by the authors and developers of the code. The activities will be aimed at graduate students and researchers from industry and academia. The only pre-requisite is to have a basic knowledge of solid state physics, and chemistry. It is planned as a four-day activity with lectures on the method, the scientific concepts, applications, hand-on activities on selected examples, and the opportunity to receive a head start on a personal project. This year the participation is limited to 40 people.

For more information on WIEN2k see the WIEN2k Homepage

Topics of the workshop

  • Part I (mainly for new users):
    • Introduction to density functional theory
    • Introduction to the APW method, the local orbitals and the linearization
    • Concepts of APW+lo in WIEN2k
    • Use of the web-based graphical user interface (w2web)
    • "Hands-on" calculations with the WIEN2k code
  • Part II (also for experienced researchers):
    • New and advanced features in WIEN2k (non-linear optics, non-collinear magnetism, phonons, ...
    • Results obtained by WIEN2k and related topics (contributions by participants)
    • Poster session
    • discussions and exchange of experience between users and developers

For more information see MSC homepage

Homepage (Theoretical Chemistry Group) - Inst. of Materials Chemistry - TU-Wien

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