Wien2K
WIEN2K
Overview:
Wien2k is a robust code for electronic structure calculations. It is based on density functional theory within a full-potential linearized augmented plane wave (FLAPW) + localized orbitals (lo) method. This is a semi-commercial code, however the CNF has a site license that allows users to take advantage of this package on the CNF cluster.
Applications:
- Energy bands and density of states
- Total energy, forces, and equilibrium geometries
- electric field graidients, hyperfine fields, isomer shifts
- spin polarized calculations (ferromagnetic or antiferromagnetic)
- spin-orbit coupling
- optical properties
- x-ray emission and absorption spectra, electron energy loss spectra (EELs)
- fermi surfaces
- LDA, GGA, meta-GGA, LDA+U, orbital polarization
Developers:
Wien2k development is done primarily at the Institute for Materials Chemistry, Technishche Universitat Wien, Austria. The main developers are:
- P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz.
- A more extensive list of contributors can be found here.
Getting Started:
Tutorials and Workshops
- 16th Wien2k Workshop (Penn State University) June 23-26, 2009 [lectures and tutorials]
- 15th Wien2k Workshop (Vienna University of Technology, Austria) March 26-29, 2008. [link to introductory lectures]
- 12th Wien2k Workshop (Vienna, Austria) [several lectures and tutorials]
Relevant Research Articles:
LAPW+lo Basis Set
- "An alternative way of linearizing the augmented wave method", E. Sjostedt, L. Nordstorm, D. J. Singh, Solid State Comm., 114, 15 (2000).
- "Efficient linearization of the augmented plane-wave method", G. K. H. Madsen, P. Blaha, K. Schwarz, E. Sjostedt, and L. Nordstrom, Phys. Rev. B, 64, 195134 (2001).
The First Article describing the original version of WIEN (note the basis set now used is different)
- "Full-potential, linearized augmented plane wave programs for crystalline systems", P. Blaha, K. Schwarz, P. Sorantin, and S. B. Trickey, Comp. Phys. Comm., 59, 939 (1990).
- "Solid state calculations using WIEN2k", K. Schwarz and P. Blaha, Comp. Mater. Sci, 28, 259 (2003).
Publications Based on the Code
- An extensive list of publications based on Wien2k/Wien97/Wien95 can be found here.
Questions, Comments...
Please contact:
Derek Stewart
stewart (at) cnf.cornell.edu
Cornell Nanoscale Science and Technology Facility, Cornell University