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WIEN2k

WIEN2k

The 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 and has many features.
 
Support site:
http://susi.theochem.tuwien.ac.at/
Eligibility
Alumni
Consultants/PTSAs
Faculty
Post-Docs
Researchers
Service Providers
Staff
Students
License Type
Restricted License
Installation instructions

Linux installation instructions

Use modules to load the applications available in the scientific application stack. Please contact IT Linux Support or open a ticket with the IT Help Desk to install a new version of this application.

Loading WIEN2K from the scientific application stack

 

$ module load wien

 

Execute either of the these commands to start running WIEN2K

 

$ x_lapw nn
$ init_lapw

 

Running W2WEB: w2web is a graphical user interface for setting up, generating inputs, executing programs and analyzing the results of the software WIEN2k. To start w2web execute:

 

$ w2web

 

Note: Please press Enter to set default values for the remaining choices. If the default port number is in use, increment by one until there is no error.

Copy the link which says w2web server started, in your browser, e.g. http://kwXXXX:port or http://localhost:port if you started it on a Remote Workstation. Enter the username (admin) and password (password).