Scientific programme: (pdf files are now available !)

This 12th 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.

The workshop covers three aspects:

• Introduction to DFT, APW+lo, and WIEN2k
• Applications using 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 (TU Wien):
  An overview of the WIEN2k package
• 11.00 Coffee break
• 11.30 Exercise I (getting started, struct file, init)

• 13.00 Lunch (Mensa)

• 14.00 P.Blaha (TU Wien):
  WIEN2k: input and output files (density, band structure, DOS, spectra, forces, structure optimization, supercells)
• 15.30 Exercise II (run first examples)

• 16.00 Coffee break

• 9.00 G. K. H. Madsen (Aarhus, Denmark):
  Correlated systems (LDA+U) and transport
• 9.30 R. Laskowski (TU Wien):
  Relativistic effects (spin-orbit) and (non-collinear) magnetism
• 10.00 Claudia Ambrosch-Draxl (Leoben):
  The calculation of optical properties
• 10.30 Coffee break
• 11.30 Exercise III (run first examples)

• 13.00 Lunch (Mensa)

• 14.00 P.Blaha(TU Wien):
  Installation of WIEN2k (procedure and computer requirements)
  General discussion on WIEN2k (questions problems suggestions)
• 15.00 Exercise IV (run and analyze test cases)
• 16.00 Coffee break

©2001 by P. Blaha and K. Schwarz