WIEN2k
Original author(s) | P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and L. D. Marks |
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Developer(s) | Institute of Materials Chemistry, TU Wien |
Initial release | 1990 |
Stable release | |
Written in | Fortran 90 |
Operating system | Linux/Unix[2] |
Available in | English |
Type | Density functional theory |
License | Proprietary (industry: 4000 €;[3] academic: 400 €[3]) |
Website | susi |
The WIEN2k package is a
WIEN2k was originally developed by Peter Blaha and Karlheinz Schwarz from the Institute of Materials Chemistry of the
WIEN2k uses density functional theory to calculate the electronic structure of a solid. It is based on the most accurate scheme for the calculation of the bond structure-the full potential energy (linear) augmented plane wave ((L) APW) + local orbit (lo) method. WIEN2k uses an all-electronic solution, including relativistic terms.
Features and calculated properties
WIEN2k works with both centrosymmetric and non-centrosymmetric lattices, with 230 built-in space groups. It supports a variety of functionals including
A number of different properties can be calculated using the densities, many of these in packages which have been contributed by users over the years. WIEN2K can be used to calculate:
- Density of states
- Electron and spin density
- Bader chargesand critical points
- Wannier functions[8]
- Total energies and energy differences
- Fermi surfaces
- Optical properties[9]
- X-ray structure factors
- Atomic forces, from which phonon and elastic properties can be extracted
- Electric field gradients
- Nuclear magnetic resonance spectra[10]
- X-ray emission and X-ray absorption spectra[11]
- Electron energy loss spectra[12]
See also
- List of quantum chemistry and solid state physics software
References
External links