WIEN2k

General Information

Short Description: DFT for solids

Long Description:
WIEN2k can be used for 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. WIEN2k is an all-electron scheme that includes relativistic effects.

Category: Applications - Scientific and Engineering: Chemical Engineering
Applications - Scientific and Engineering: Computational Chemistry

Vendor/Developer: Institute of Materials Chemistry, TU Vienna

Vendor Website: http://info.tuwien.ac.at/theochem/

Software Website: http://www.wien2k.at/index.html

Programming Language:

Terms of Use:

Installation Information

Version: 2006      Version Date: 0000-00-00

Installed Site: National Center for Supercomputing Applications

Installed Platform: IA-64 Linux Cluster

Point of Contact: Sudhakar Pamidighantam

Installation Status: Complete

Installation Date: 2005-02-28

Usage Information

Usage URL:

Usage Information:
Please enter the following command for setting up Wien2k calculations: /usr/projects/chemistry/wien2k/Wien2k_04/userconfig

User Guide Homepage:

License Information

Number of Licenses:

User Fee:

Type of License: Served

Type of Installation: Available to all allocated users

Distribution Information: