User Guides
Software Introduction
Publications
Literature Citation
Service Newsletters
BAND-GUI
BAND-GUI is the graphical interface for use with the software packages ADF-BAND. It can be used to set up input files as well as visualising BAND results. BAND-GUI consists of several modules including BANDinput, ADFview, BANDstructure, etc. BANDinput can be used to create BAND inputs via an easy to use graphical interface. ADFview can be used to display 3-D (volume) data, e.g. electron densities, orbitals, etc. The module BANDstructure can display a plot of the electronic band structure.
BAND-GUI (2007.01) is available on Magellan only via the runscript $CHEM/runbandgui. Details on how to access this can be found in the BAND-GUI man page runband. Please note that users should not submit their jobs directly via BAND-GUI, therefore some modifications are needed to the BAND input files generated from the BAND-GUI. All BAND jobs should be submitted via the LSF batch queues.
The GUI (version 2007.01) can be used to set up input files which will be written to a .run file. To run these jobs in the batch queues, users will need to edit these files in the following way:
- All occurrences of "$ADFBIN/band" should be replaced with $CHEM/runband.
- Once the file has been edited, you can then submit the job onto the queues on Magellan. Please refer to the man page for details on running BAND on Magellan.
Using files generated from BAND in BAND-GUI
There are steps that need to be taken before one can use the files generated from the BAND program in the BAND-GUI. Below are the steps required prior to reading in, for example, the RUNKF file to plot the band structure.
- The RUNKF files must be renamed with the extension .runkf before reading in the band structure file.
- Now open the BAND-GUI following the instruction given in the man page runband.
- Once the GUI has been opened, click on the SCM logo and then select Band Structure from the menu bar. A new window will open. Select File -> Open... to open file.runkf. The band structure will then be plotted.
For reading in the logfile and output files, both must be renamed with the extension .logfile and .out respectively. e.g. jobfile.logfile and jobfile.out.
Before using the GUI, users are advised to run the tutorial which can be found in the file $CHEM/doc/adf2007/BANDGUI_tutorial.pdf.
Back to Graphical Visualisers & Modellers Guide