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)

This software is used at these institutes

ESRF

http://www.esrf.eu

ALBA

https://www.albasynchrotron.es

There are 1 example datasets for this software

File	Size	Download
TiC-ex.tar.gz	1.8 MB	Download