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. WIEN2k is an all-electron scheme including relativistic effects and has many features.
Please note that WIEN2k is a restricted software. Users who intend to use it must obtain the appropriate license and demonstrate to the Research Computing staff that you are a licensed user before using the software. Please refer to http://www.wien2k.at/order/index.html for WIEN2k license information.
module spider WIEN2k to find out what environment modules are available for this application.
- WIENROOT - installation root directory
- STRUCTEDIT_PATH - structure editing program directory
- OCTAVE_EXEC_PATH - structure editing tool directory
- EDITOR - preferred editor (vi)
- PDFREADER - program to read PDF files