BAND-GUI

Author

Primary author of the ADF-GUI: O. Visser. Artwork: M. Luppi, www.wrinklypea.com. Other contributors: E. van Lenthe, A.L. Yakovlev, W.J. van Zeist

Origin

Scientific Computing & Modelling (SCM) NV corporation, Amsterdam, The Netherlands.

Version

BAND-GUI 2010.02 & BAND-GUI 2009.01.

Official Web Site

http://www.scm.com

Brief Program Description

BAND-GUI is a graphical user interface for ADF-BAND. It can be used to set up input files for use in BAND as well as visualising BAND results.

GUI enhancements since version 2009.01 includes:

• Solid/surface builder with support for all space groups

• Import of .cif files

• ELF, STM images, other properties on any grid

• Improved support unrestricted calculations

• Visualization of Brillouin Zone

Areas of Application

BAND-GUI consists of a number of modules for setting up the input files as well as post-processing BAND results for visualisations.

• BANDinput - draw or import your molecule, define your periodic structure (geometry), choose the desired options from menu's, and start up your ADF calculation.

• ADFview - visualize 3D data fields for orbitals, densities, potentials, etc. Rotate pictures interactively, add cut planes, combine fields, export pictures in standard file formats.

• BANDstructure - displays a plot of the band structure.

• Logfile - shows a summary of the progress of an ADF calculation.

• Basic Output Browser ("bob") - enables you to quickly find the detail information of interest in the full ASCII output file.

Implementation and Access

The latest version of BAND-GUI 2010.02 can be accessed on Magellan interactively by typing the command $CHEM/runbandgui2010. Please note that users must have an X-windows emulator (e.g. Exceed, X11) to be able to use BAND-GUI.

The previous version of BAND-GUI 2009.01 can be accessed on Magellan interactively by typing the command $CHEM/runbandgui2009.

Machines

Available on Magellan.

Documentation

Documentation for BAND-GUI is available on Magellan from the directory $CHEM/doc/adf2010 and $CHEM/doc/adf2009 in PDF formats. Information on how to use the BAND-GUI can be found in the BAND man page, accessible by typing: man runband2010 for the latest version 2010.02 and man runband2009 for the previous version 2009.01.

Literature References

References on the general background and methods used are given in the program manual.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: Helen.Tsui@imperial.ac.uk.

Program Restrictions and Comments

Please note that BAND jobs should not be submitted directly from the graphical user interface on Magellan.