Lecture notes from the WIEN2k-workshop 2016 at McMasters University, Hamilton (Canada):
On this page you find the pdf presentations as well as the videos of this workshop. It is strongly recommended that newcomers to WIEN2k or solid state modelling checkout these files. But even for more experienced users might find useful tricks or procedures for certain tasks.Pictures of the participants , the Niagara Falls and the lecturers
Some impressions how the workshop went along:
| Content: Introduction Start of online-demo Initialization scf-cycle DOS electron density bandstructure |
| Content: struct file RKmax k-mesh scripts, scf in1, in2 files qtl's Bader charges |
| Content: total energy supercells forces phonons |
| Content: Installation Parallelization |
| Content: Wannier functions BerryPI |
| Content: Introduction magnetic HFI electric QI isomer shifts summary applications step by step demo of HFI |
- Band structure, partial and total DOS, electron densities
- Volume optimization (Test of good computational parameters)
- Fermi surfaces
- Generation of supercells and surface slabs
- Optimization of atomic positions using PORT or MSR1a
- Spinpolarized calculations, ferro and anti-ferromagnetism
- TB-mBJ calculations of semiconductors and insulators
- Hybrid-DFT calculations in WIEN2k
- X-ray absorption including supercells and core hole effects
- LDA+U calculations for correlated systems
- Spin-orbit effects
- Optical properties
- Electric field gradients and NMR Chemical shifts
- Wannier functions (wien2wannier and wannier90)
- Berry phases (BerryPI: Born effective charges)
©2001 by P. Blaha and K. Schwarz