WIEN2K Electronic Structure Code
| Description | ||
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WIEN2k performs 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. |
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| Site | Version (Latest: 09.2) | Notes |
| Not currently available | ||
License
WIEN2K is made available for users from research groups or institutions that have purchased a WIEN2K license. Please contact the helpdesk if you have a license and would like to be able to run WIEN2K on NGS resources.
Users of this application should credit the code authors and the NGS accordingly and where applicable the specific site where the code is installed, when publishing work using NGS resources.
Running the Application on the NGS (General)
The NGS provides a Uniform Execution Environment script that launches WIEN2K code with a suitable environment. A typical use would be
/usr/ngs/WIEN2K x program options
The 'x' is a WIEN2K utility that runs the programs that make up the WIEN2K package in the correct order. Further instructions can be found in the WIEN2K User Guide
The W2WEB web interface to WIEN2K is not supported
- Submission Using the UI/WMS
Not yet available
- NGS Web Portal Submission
Not yet available..
- Submission Using Globus
Not yet available
- Running the Application on the NGS
Many of the WIEN2K suite of programs are interactive and should be run through an interactive job on the local batch queue.
The documentation for the the lapw* programs that are designed to run in parallel refers to a file called .machines. This contains hostnames for all the compute nodes to be used to run the code. The version deployed on the NGS has been modified to create this file automatically.
Further Information
The WIEN2K website at http://www.wien2k.at/index.html includes
Applications Support
The NGS cannot offer scientific support for applications. However if you require further information or believe there is something wrong with the installation, please contact the NGS support centre.
Acknowledgements
Please note: When publishing work based on use of the NGS, users should acknowledge both the authors of any programs used (see the individual program web sites, or contact the authors directly) and the NGS directly using the following line:
"The authors would like to acknowledge the use of the UK National Grid Service in carrying out this work"
This line must also accompany any use of the NGS logos.
