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:

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K.Schwarz: Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method

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P.Blaha: An overview of the WIEN2k package for beginners

This presentation starts out with an explanation of the basic features of WIEN2k and then provides an online demonstration how to perform the basic steps of a WIEN2k calculation.

Content: Introduction Start of online-demo  Initialization  scf-cycle  DOS  electron density  bandstructure

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P.Blaha: Input/output files, QTL, AIM

Discussion of the most important files and the relevant parameters. Further details of tasks like the calculation of DOS and bandstructures, Baders AIM concepts.

Content: struct file RKmax k-mesh  scripts, scf in1, in2 files  qtl's  Bader charges

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P.Blaha: Forces, structure optimization, supercells, surfaces, phonons

Content: total energy  supercells forces  phonons

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K.Schwarz: Magnetism (FM, FSM, AFM)

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F. Tran: Advanced DFT, Hybrid-DFT, LDA+U, GW

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R.Laskowski: Optical properties, Core-level spectra (XAS, EELS), BSE

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P.Blaha: Installation of Wien2k, parallelization

Content: Installation Parallelization

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O. Rubel: Wannier functions and Berry phases

Content: Wannier functions BerryPI

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X. Rocquefelte: Relativistic effects, non-collinear magnetism (NCM)

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S. Cottenier: Hyperfine interactions ,   (other videos of S. Cottenier)

Content: Introduction magnetic HFI electric QI isomer shifts summary applications step by step demo of HFI

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R. Laskowski: NMR chemical shifts

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Exercises (P. Blaha)

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)