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

22nd WIEN2k - W O R K S H O P
L/APW+lo calculations with the WIEN2k code
June 24-27, 2015
Institute of High Performance Computing (IHCP), Singapore


The WIEN2k program package is one of the most popular DFT codes in Computational Materials Science and allows to calculat 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 as well as detailed introduction and 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 the number of registered participants has reached about 2500 users. The WIEN2K code is constantly 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 new and experienced WIEN2k users to come together and discuss both 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 and quadrupole interactions, 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 (1 page) to Khuong P. Ong.)

General Information:

Dates: 24-27 June 2015
Begin of workshop: Wednesday morning (June 24 at 9 a.m.)
End of workshop: Saturday afternoon (June 27)
Optional: Attendance at ICMAT2015 (28. June - 3. July 2015)
Social event: Thursday evening, 6pm, June 25, 2015
Buffet dinner at Penang Place Restaurant. 30 SGD/participant. Please indicate in the registration form whether you will participate in this event.
Conference site:
The workshop will take place at:
Institute of High Performance Computing (IHCP)
1 Fusionopolis Way, #16-16,
Connexis, Singapore 138632
It can be easily reached by Circle line MRT ( Yellow line). Exit at station One-North, take exit C and escalator to the level 1 then go to the South Tower. The Venue is at IHPC level 15.
Checkout the map for exact location.
Lecture of K.Schwarz: DFT in Solids
Lecture of P.Blaha: Introduction to WIEN2k
Lecture of P.Blaha: Installation of WIEN2k
Lecture of K.Schwarz on Magnetism
Lecture of K.Schwarz on hyperfine interactions
Lecture of F.Tran on advanced DFT
Lecture of T.Yamamoto on Core level spectroscopy
Lecture of R.Laskowski on optical properties
Lecture of R.Laskowski on relativistic effects
Lecture of R.Laskowski on NMR shifts

Hands-on sessions:
We provide a couple of PCs, but you can also use your own laptop. Please indicate your choice during registration.



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

Online Registration and Fee:

Please register as soon as possible using the following REGISTRATION FORM
Deadline: for early registration: 20. May 2015 

Full registration fee before 20. May: 450 SGD (+ 30 SGD for conference dinner)
Full registration fee after 20. May: 550 SGD (+ 30 SGD for conference dinner)
Student registration fee before 20. May: 350 SGD (+ 30 SGD for conference dinner)

The fee includes Coffee breaks and lunches and should be paid

  • by bank money transfer to:
    Beneficiary Institute of High Performance Computing
    Account number 0-817178-014
    Citibank N.A. Singapore
    8 Marina View, #16-01, Asia Square Tower 1, Singapore 018960
    Bank Code: 7214
    Branch Code: 001
    Swift Code: CITISGSG
  • by sending a check, payable to "Institute of High Performance Computing, Singapore" to:
    Dr. Khuong P. Ong
    Institute of High Performance Computing (IHCP)
    1 Fusionopolis Way, #16-16,
    Connexis, Singapore 138632

If you have any questions, please contact Khuong P. Ong.

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

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