Scientific programme:

This seventh WIEN workshop deals with density functional (DFT) calculations using the (full-potential) Augmented Plane Wave plus Local Orbitals (APW+lo) method as embodied in the WIEN2k code (or related topics).

The workshop covers three aspects:

• Introduction to DFT, APW+lo, and WIEN2k
• Applications using the WIEN97 or WIEN2k code (and related methods)
• Lectures on and exercises with WIEN2k

• 16.00 to 19.00 Registration
• after 18.00 Get together (light buffet and drink reception, which will take place near the registration desk)

• 8.00 Registration
• 9.00 K.Schwarz (TU Wien):
  Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method
• 10.00 P.Blaha + G.K.H.Madsen + J.Luitz (TU Wien):
  An overview of the new WIEN2k package
• 11.00 Coffee break
• 11.30 Exercise I (getting started, struct file, init)

• 13.00 Lunch (Mensa)

• 14.00 K.Schwarz (TU Wien):
  The use of local orbitals and some applications
• 14.30 P.Blaha + J.Luitz (TU Wien):
  WIEN2k: input and output files
• 15.30 Exercise II (run first examples)

• 16.00 Coffee break

• 9.00 P.Blaha + J.Luitz (TU Wien), Claudia Ambrosch-Draxl (Graz):
  Results and properties: spin-orbit, forces, phonons.
  WIEN2k: analyze results (charges, densities, density of states, x-ray spectra)
• 11.00 Coffee break
• 11.30 Exercise III (run first examples)

• 13.00 Lunch (Mensa)

• 14.00 Claudia Ambrosch-Draxl (Univ.Graz):
  The calculation of optical properties
• 14.30 P.Blaha(TU Wien):
  Installation of WIEN2k (procedure and computer requirements)
• 15.00 Exercise IV (run and analyze test cases)
• 16.00 Coffee break

• 9.00 Pavel Novak (Prague, Czech Republic):
  Orbitally dependent potentials in the WIEN code
• 9.40 Georg Madsen (TU Wien, Austria):
  Spin-orbit calculations with a p_1/2 relativistic local orbitals extension
• 10.00 Jan Kunes (Prague, Czech Republic):
  Magneto-X-ray effects with WIEN97
• 10.30 Coffee break

• 11.00 Uwe Birkenheuer, (MPI Dresden, Germany) and Birgit Adolph (U.Toronoto, Canada):
  The use of wave functions to interpret chemical bonding
• 11.40 Petr Lazar, M.Friak, M.Sob (Brno, Czech Republic):
  Ab-initio study of elastic properties of A7 elements
• 12.00 Dieter Kvasnicka (TU Wien, Austria):
  Parallelization of the WIEN2k code
• 12.30 Lunch (Mensa)

• 14.00 Tone Kokalj (J.Stefan Inst., Ljubljana, Slovenia):
  Visualization of Fermi surfaces with XCrySDen
• 14.20 General discussion on WIEN2k (P.Blaha, K.Schwarz, G.K.H.Madsen, D.Kvasnicka, J.Luitz)
  (questions, problems, suggestions, etc)
• 14.40 Micro POSTER presentation
  Maximum is 2 minutes (3 transparencies) per poster
• 15.30 POSTER session
• 16.00 Coffee break
• 18.00 departure for "Heuriger" (Viennese wine tavern)

• 9.00 Torsten Andersen and W.Hübner (MPI Halle, Germany):
  Substrate effects in optical second-harmonic generation from first principles: Fe/Cu (001)
• 9.30 Stefaan Cottenier, B.De Vries, J.Meersschaut, M.Rots (Leuven, Belgium):
  The spin-density wave in Cr
• 10.00 Romeo de Coss, O. de la Pena, A.Aguayo (Merida, Mexico):
  Effect and electron doping on the structural and electronic properties of superconducting MgB₂
• 10.30 Coffee break

• 11.00 Mira Todorova, W.X.Li, M.V.Ganduglia-Pirovano, C.Stampfl, K.Reuter, M.Scheffler (FHI Berlin, Germany):
  Function and stability of sub-surface oxygen in transition metals
• 11.40 Pierre-Emmanuel Lippens (Montpellier, France):
  LAPW calculations of XAS and Mössbauer spectra
• 12.00 K.Schwarz (TU Wien):
  Closing remarks

Posters

• A.Aguayo, G.Murrieta, R.de Coss (Merida, Mexcio):
  Elastic stability and electronic structure of fcc Ti, Zr, and Hf: a first-principles study
• T.Amirou, H.Aourag, B.Khelifa, S.Bresson, C.Mathieu (Lens, France):
  First-principles prediction of insertion potential in A-M oxides for secondary alkaline-batterines
• T.Bastow, M.I.Burgar, C.J.Maunders (CIRO, Clayton, Australia):
  EFGs in intermetallics - correlation between experiment and theory
• M.Biasini, M.A.Monge, G.Ferro, G.Kontrym-Sznajd, S.Massidda, G.Satta, A.Continenza, A.Czopnik, A,Jura, B.Luethi (Bologna, Italy):
  Fermi surface studies of rare earth compounds via positron annihilation
• D.Bilc, P.Larson, S.D.Mahanti, M.G.Kanatzidis (Michigan, USA):
  Electronic structure of a novel complex chalcogenide (K₂Bi₈Se₁₃) of thermoelectric interest
• M.Bovet, D.Popovic, H.Berger, U.Probst, E.Bucher, Th.Pillo, C.Koitzsch, D.Naumovic, L.Schlappach, A.Aebi (Fribourg, Switzreland):
  Fermi surface mapping by angle-scanned photoemission: A comparison of 1T-TaS₂ and 1T-TaSe₂
• D.Carlier, S.Matar, M.Menetrier, C.Delmas, R.Siegel, J.Hirschinger (Bordeaux, France):
  Calculations of the EFG in polytypes O2 and O3 of CiCoO₂ and comparison with NMR data
• X-Y.Cui, I.Morrison, J-G.Han (Salford, Crescent, UK):
  DFT study for photoisomerisation process in Al₃O₃ anion clusters
• O.de la Pena, G.Murrieta, A.Aguayo, R.de Coss (Merida, Mexcio):
  First principles study of the electronic structure and the pressure induced Bi-B2 structural phase transition of NaCl: LDA vs. GGA
• C.Hebert, J.Luitz, P.Schattschneider, G.Hug (TU Wien, Austria):
  Comparison between valence and core loss treatment of the Be K edge in Be₂C
• C.Hebert, D.S.Su, M.Willinger, P.Schattschneider (TU Wien, Austria):
  Simulation of the O-K ELNES in vanadium oxides with WIEN97
• A.Ponchel, G.Hug, M.Jaouen, S.Brochard, J.Grilhee (Chatillon, France):
  Local strain field around solute atoms in TiAl+X:
  Experimental and theoretical determination
• G.Kamieniarz, M.Bielinski, H.Szymczak, J.-P.Renard (Poznan, Poland):
  Finite-temperature quantum transfer-matrix simulations of the frustated spin 1/2 chains
• M.Launay, F.Boucher, P.Gressier (Univ. Nantes, France):
  A DFT study of polytypism in layered binary chalcogenides
• R.Moussa, L.Salomon, J.P.Dufour, H.Aourag (Sidi-Bel-Abbes, Algeria):
  Ab-initio calculation of photonic band gap structure
• D.Novikov (A.D.Little, Cambride, MA, USA):
  Modeling of emissive properties of materials in a search for improved incandescent light bulb filaments
• D.Olguin, I.Hernandez-Calderon, A.Cantarero (Mexico City, Mexcio):
  Geometrical optimization of the tetrahedral ZnCdSe compound
• S.L.Qiu, P.M.Marcus, Hong Ma (Boca Raton, Fllorida Atlantic U., USA):
  Epitaxial Bain path of tetragonal Fe
• C.Persson, C.Ambrosch-Draxl (Uppsala, Sweden):
  The k.p approach for k-space integration
• G.Radtke, P.Bayle-Guillemaud, J.Thibault (Grenoble, France):
  Nitrogen K edge in hexagonal AlN and GaN: EESL experiment and WIEN97 simulation
• A.Sayade, T.Amirou, H.Aourag, B.Khelifa, S.Bresson, C.Mathieu (Lens, France):
  FP-LAPW investigation of the structural and electronic properties of the alpha-MoO₃
• K.Takarabe (Okayama City, Japan):
  Optical properties of beta-FeSi₂ under pressure
• J. Guevara, V.Vildosola, J.Milano, A.M.Llois (Buenos Aires, Argentina):
  Half metallicity in Fe_1-xCo_xSi
• I.Zerec, A.Yaresko, P.Thalmeier (Dresden, Germany):
  Band structure calculation for Ba₆Ge₂₅ clathrate

©2001 by P. Blaha and K. Schwarz