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

General remarks on WIEN2k

WIEN2k consists of many independent Fortran90 programs, which are linked together via C-shell scripts. You can run WIEN2k using any www-browser and the w2web interface, but of course more experienced users can run WIEN2k also from the command line.

The main tasks are:

  • Define your structure (cif-file import, spacegroup support, symmetry detection)
  • initialize (semi-automatic guided input generation)
  • run scf-cycle (with/without simultaneous optimization of atomic positions)
  • Calculate some properties ("Guided Tasks" in w2web)
  • write a publication (NOT yet supported in w2web, you must do it yourself)
You may get a first impression by browsing the "Quick-Start" section of our Usersguide.

Features and Calculated Properties

  • LDA, GGA, meta-GGA (libxc interface), LDA+U and EECE, orbital polarization, Hybrid-DFT
  • centro- or non-centrosymmetric cells (mode), all 230 spacegroups built in
  • spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling
  • sequential mode, k-parallel mode (without MPI, slow network with common NFS), massively parallel MPI mode (shared memory or Infiniband)
  • Energy bands and density of states
  • electron densities and spin densities, x-ray structure factors, potentials, STM and AFM simulations
  • Baders's "atoms-in-molecule" concept
  • total energy, forces, equilibrium geometries, structure optimization, elastic constants, molecular dynamics
  • Phonons, with an interface to K.Parlinski's PHONON or A. Togos Phonopy program
  • electric field gradients, isomer shifts, hyperfine fields, NMR chemical shifts, NMR Knight shifts
  • x-ray emission and absorption spectra, electron energy loss spectra
  • optical properties
  • fermi surfaces

A very recent extensive overview is given in:

WIEN2k: An APW+lo program for calculating the properties of solids.
P. Blaha, K.Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks,
J. Chem. Phys. 152, 074101 (2020)

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