WIEN WORKSHOP - Program
INVITED SPEAKERS
- Peter Blaha, Technical University of Vienna, Austria
- Stefaan Cottenier, Ghent University
- Karlheinz Schwarz, Technical University of Vienna, Austria
- Fabien Tran, Technical University of Vienna, Austria
Day I: Tuesday, June 23 |
|
Time |
Activity |
| 8:00-8:45 | Registration |
| 8:45-9:00 | J. Sofo (Penn State): Welcome |
| 9:00-10:00 | K. Schwarz (TU Wien): Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method |
| 10:00-10:30 | Coffee Break |
| 10:30-12:00 | P. Blaha (TU Wien): An overview of the new WIEN2k package. |
| 12:00-13:00 | Lunch |
| 13:00-15:30 | Exercise I: Getting started, struct file, init, scf, charge density, DOS, bands. |
| 15:30-16:00 | Coffee Break |
| 16:00-16:30 | P. Blaha (TU Wien): Structure optimization, volume, atomic positions (forces), minimization. |
| 16:30-17:30 | Exercise II: Volume optimization, force minimization, supercells. |
Day II: Wednesday, June 24 |
|
Time |
Activity |
| 9:00-9:30 | K. Schwarz (TU Wien): Magnetism (FM, FSM, AFM). |
| 9:30-10:00 | P. Blaha (TU Wien): Core-level spectra (XSPEC, ELNES). |
| 10:00-10:30 | Coffee Break (Group picture will be taken outside of Hammond Bldg.) |
| 10:30-12:00 | Exercise III: Spectra (xspec and elnes). |
| 12:00-13:00 | Lunch |
| 13:00-14:00 | S. Cottenier (Ghent U.): Hyperfine Interactions |
| 14:00-15:30 | Exercise IV: Structure optimization, magnetism. |
| 15:30-16:00 | Coffee Break |
| 16:00-17:30 | Lab I: Work on personal or suggested project. |
Day III: Thursday, June 25 |
|
Time |
Activity |
| 9:00-10:00 | J. Sofo (Penn State): Optical Properties of solids with the WIEN2k package. |
| 10:00-10:30 | Coffee Break |
| 10:30-11:00 | J. Sofo (Penn State): Transport coefficients. |
| 11:00-12:00 | Exercise V: Optic |
| 12:00-13:00 | Lunch |
| 13:00-13:30 | S. Cottenier (Ghent U.): Relativistic Effects |
| 13:30-14:00 | F. Tran (TU Wien): LDA+U, Hybrid-DFT |
| 14:00-15:30 | Exercise VI: Magnetism, Spin-orbit, LDA+U. |
| 15:30-16:00 | Coffee Break |
| 16:00-17:30 | Lab II: Work on personal or suggested project. |
| begin 19:00 | Conference Dinner: Days Inn Penn State |
Day IV: Friday, June 26 |
|
Time |
Activity |
| 9:00-10:00 | K. Schwarz (TU Wien): Large scale applications with WIEN2k |
| 10:00-10:30 | Coffee Break |
| 10:30-11:15 | P. Blaha (TU Wien): Installation of WIEN2k, parallelization, Grid computing. |
| 11:15-12:00 | F. Tran (TU Wien): Advanced GGAs |
| 12:00-13:00 | Lunch |
| 13:00-14:00 | Lab III: Work on personal or suggested project. |
| 14:00-15:00 | Posters + Coffee: Discussion on the posters presented. View posters:: The CRITIC Program - - Runwien: Text-Based Interface to WIEN2k |
| 15:00-16:00 | Round table: General discussion on WIEN2k. P. Blaha, S. Cottenier, K. Schwarz, J. Sofo, and F. Tran |
Donna Lucas
Workshop Coordinator
The Pennsylvania State University
Materials Research Institute
280 MRL Bldg.
University Park PA 16802
(tel)1-814-865-1656
(fax)1-814-865-2326
**The Materials Simulation Center would like to acknowledge and thank the Center for Nanoscale Science and The Institute for CyberScience at Penn State (ICS@PSU) for their support of this event.
