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 also by typing short specialized commands.

The main tasks are:

Define your structure (cif-file import, spacegroup support, symmetry dedection)
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.

Calculated properties

Energy bands and density of states
electron densities and spin densities, x-ray structure factors
Baders's "atoms-in-molecule" concept
total energy, forces, equilibrium geometries, structure optimization, molecular dynamics
Phonons, with an interface to K.Parlinski's PHONON program
electric field gradients, isomer shifts, hyperfine fields
spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling
x-ray emission and absorption spectra, electron energy loss spectra
optical properties
fermi surfaces
LDA, GGA, meta-GGA, LDA+U, orbital polarization
centro- or non-centrosymmetric cells, all 230 spacegroups built in

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