Last updated July, 21, 2010

WIEN2k - PROGRAM   Day I: Monday, July 5   8h00-8h45 Registration. Title   8h45-9h00 X. Rocquefelte (U.Nantes): Welcome.   9h00-10h00   K. Schwarz (TU Wien) Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method   10h00–10h30   Coffee break       10h30-12h00   P. Blaha (TU Wien) An overview of the new WIEN2k package.   12h00-14h00   Lunch       14H00-16h30 Exercise I   Getting started, struct file, init, scf, charge density, DOS,bands.     16h30-17h00   Coffee break       17h00-17h30   P. Blaha (TU Wien) Structure optimization, volume, atomic positions (forces), minimization.   17h30-19H00   Exercise II Volume optimization, force minimization, supercells.       Day II: Tuesday, July 6   9h00-10h00   R.Laskowski (TU Wien) Collinear and non-collinear Magnetism, relativistic effects   10h00–10h30   Coffee break       10h30-12h00   Exercise III Magnetism.   12h00-14h00   Lunch       14H00-14h30 P. Blaha (TU Wien) Core-level spectra (XSPEC, ELNES).     14H30-15h00   S. Cottenier (Ghent U.) Hyperfine Interactions.   15h00-15h30   Coffee break       15h30-17h00   Exercise IV X-ray Spectra (xspec).   17h00-19H00   Lab I Work on personal or suggested project.       Day III: Wednesday, July 7   9h00-10h00   C. Ambrosch-Draxl (Univ Leoben) Optical Properties of solids with the WIEN2k package.   10h00-10h30   F. Tran (TU Wien): semilocal, LDA+U and hybrid functionals   10h30–11h00   Coffee break       11h00-12h00   Exercise V Optic.   12h00-14h00   Lunch       14H00-14h45   P. Blaha (TU Wien) Installation of WIEN2k, parallelization.   14H45-15h30   Round table: General discussion on WIEN2k: P. Blaha, S. Cottenier, K. Schwarz, C. Ambrosch-Draxl, F. Tran and R. Laskowski .     15h30-16h00   Coffee break       16h00-17h00   Exercise VI LDA+U, mBJ potential, spin-orbit.   17h00-19H00   Lab II Work on personal or suggested project. Last updated: May, 25, 2010