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Adding a new dimension to DFT calculations of solids ...

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:



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



  • 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


  • 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


  • P.Blaha: Forces, structure optimization, supercells, surfaces, phonons
  • Content:
    total energy
    supercells
    forces
    phonons


  • K.Schwarz: Magnetism (FM, FSM, AFM)


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


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


  • P.Blaha: Installation of Wien2k, parallelization
  • Content:
    Installation
    Parallelization


  • O. Rubel: Wannier functions and Berry phases
  • Content:
    Wannier functions
    BerryPI


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


  • 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


  • R. Laskowski: NMR chemical shifts


  • 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)



    ©2001 by P. Blaha and K. Schwarz