WIEN2k


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. WIEN2k is an all-electron scheme including relativistic effects.

Website http://susi.theochem.tuwien.ac.at/
Licenses Software subject to license fees
Categories Sample simulation Spectroscopies DFT/HFT Modelling
Software Requirements -
Hardware Requirements -
Platforms Linux
Languages C Shell Fortran
Input Formats ASCII CIF
Output Formats ASCII SCF XYZ
Contact email wien@zeus.theochem.tuwien.ac.at
How-to
  • ESRF:
    The binaries are installed on the central cluster under: /sware/exp/wien2k/wien2k_14.1/ Before running one of the executables one should copy and adapt the user configuration script:

>/sware/exp/wien2k/wien2k_14.1/userconfig

Also, in order to get the necessary libraries, one has to "source" a setup script with the following command: >source /sware/exp/wien2k/envar.sh

For more details, in particular on running the parallel version of WIEN2k, see the users guide (in "Documentation / Tutorials").

  • ALBA:
    The binaries are installed on claexperiments01 under: /mnt/hpcsoftware/WIEN2k/wien2k_14.2/parallel
Documentation / Tutorials

Quick start

Users guide

References

Comput. Phys. Commun. 59, 399 (1990) P. Blaha, K. Schwarz, P. Sorantin, and S. B. Trickey, "Full-potential, linearized augmented plane wave programs for crystalline systems"

Comput. Mater. Sci. 28, 259 (2003) K. Schwarz and P. Blaha, "Solid state calculations using WIEN2k"

Instruments ID12 (ESRF) ID26 (ESRF) ID27 (ESRF) BL22-CLAESS (ALBA) BL24-CIRCE (ALBA) BL29-BOREAS (ALBA)
There are 1 example datasets for this software
File Size Download
TiC-ex.tar.gz 1.8 MB Download