WIEN2k

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The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. In DFT the local (spin) density approximation (LDA) or the improved version of the generalized gradient approximation (GGA) can be used. WIEN2k is an all-electron scheme including relativistic effects and has many features:

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,
a graphical user interface

This program package is used by more than 900 usergroups worldwide (as per December 2005).

[edit] References

Peter Blaha, Karlheinz Schwarz, Georg K. H. Madsen, Dieter Kvasnicka, Joachim Luitz:
WIEN2k - An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties
Techn. Universität Wien
Getreidemarkt 9/156
A-1060 Wien/Austria
ISBN 3-9501031-1-2