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Adding a new dimension to DFT calculations of solids ...

24th WIEN2k - W O R K S H O P
L/APW+lo calculations with the WIEN2k code
Sept 18-22, 2017
Institute of Materials Chemistry, TU Vienna, Austria


The WIEN2k program package is one of the most popular DFT codes in Computational Materials Science and allows to calculate the electronic structure of solids with high precision. The WIEN2k workshop includes elementary and advanced tutorials on DFT, electronic structure calculations, magnetic, optical and spectroscopic properties. We start with detailed introductions and then have hands-on exercises with the WIEN2k program. In addition, there will also be a poster session for presentations by the participants. The WIEN2k community is steadily increasing and now we have about 2850 registered users. The WIEN2K code is continously updated to serve researchers in the field of Materials Science, thanks to the efforts of various contributors. Following a long tradition and with great vitality, the WIEN2k workshop provides an arena for both, new and experienced WIEN2k users who come together and discuss elemental questions as well as the latest developments in the world of WIEN2k.

For more information on WIEN2k see the WIEN2k Homepage

Topics of the workshop

  • Introduction to density functional theory
  • Introduction to the APW+lo method
  • Concepts of WIEN2k
  • Use of the web-based graphical user interface (w2web) as well as the command-line interface
  • "Hands-on" calculations with the WIEN2k code
  • DFT+U, hybrid-DFT, GW, BSE and optical properties
  • Core level spectroscopy (XPS, XAS, EELS)
  • NMR Chemical shifts, Knight shifts and quadrupole interactions, Mössbauer hyperfine interactions
  • Relativistic effects, collinear and non-collinear magnetism
  • Advanced topics and new features in WIEN2k (building models with supercells, structure optimization, phonons, Wannier functions, Berry phases ... )
  • discussions and exchange of experience between users and developers
  • Poster session
    • (You can specify a poster contribution in the Registration form and in addition you should send a camera-ready pdf-file (max 1 page) to Peter Blaha.)

General Information:

Dates: 18-22 September 2017
Begin of workshop: Monday morning (Sept 18 at 9 a.m.)
End of workshop: Friday afternoon (Sept 22)
Social event: Conference dinner at a Viennese "Heuriger": Wednesday evening, Sept 20, 2017
Conference site:
The workshop will take place at:
Institute of Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
The TU Vienna is conveniently located close to the City Center and can be reached easily by public transportation (U2 Museumsquartier; U1, U4 Karlsplatz). The lectures will take place at the Chemistry-Campus (Getreidemarkt 9, 1060) in the building "BD" on the 2nd floor (lecture rooms BD02 and GM 4 (Knoller Höhrsaal)).
Checkout the map for exact location of the Campus and the lecture room or google maps
Hands-on sessions:
Please bring your own laptop + power cable. Plugs and wlan connection will be provided.
When you have a MS-Windows laptop, please install the x2go client on it.



Vienna offers a wide variation of Hotels of all categories. Check out platforms like: airbnb or .... and choose a convenient hotel (price/location).

We also list below some recommended nearby Hotels (mention "TU Wien" during reservation for a better price):

Hotel Drei Kronen Wien City (~ € 80)
Schleifmühlgasse 25, A-1040 Wien
Tel: 0043 (0)1 587 32 89;

Hotel Carlton (~ € 70)
Schikanedergasse 4, A-1040 Wien
Tel: 0043 (0) 1587 53 020;

Hotel Mercure Secession Wien (~ € 100)
Getreidemarkt 5, A-1060 Wien
Tel: 0043 (0) 1 588 38 151;

Online Registration and Fee:

Please register as soon as possible using the following REGISTRATION FORM
Deadline: for early registration: 30. Aug 2017 

Registration fee before 30. Aug: 350 €
Registration fee after 30. Aug: 400 €

The fee includes coffee breaks and conference dinner and should be paid AFTER YOU RECEIVED AN INVOICE (by email)

  • by bank transfer (do not forget to state your name in the corresponding field) to:
    Beneficiary TU Vienna, Institute of Materials Chemistry
    IBAN AT09 1200 0514 2900 1632
    Swift Code: BKAUATWW
    Bank Austria, A-1010 Vienna, Schottengasse 6-8, Austria
  • by Credit Card (VISA or Mastercard)

If you have any questions, please contact P. Blaha.

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

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