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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