DFTB-GUI tutorials

DFTB provides accurate results at a fraction of the cost of a DFT evaluation. The tutorials in this section show you how to use DFTB via the DFTB-GUI. Since the DFTB-GUI is very similar to the ADF-GUI, we will focus here on DFTB specific features.

If you are not familiar with the ADF-GUI (or the DFTB-GUI), please have a look at the Introduction and GUI Overview tutorials.

The DFTB-GUI can be launched from ADFJobs or by changing the program from the pull-down menu to DFTB. As such, one can switch seamlessly between different programs, for instance to use DFTB as a pre-optimizer for an ADF or BAND calculations.

The tutorials use DFTB parameter sets that are available for any user who has a DFTB license. For your convenience also the DFTB parameter sets from DFTB.org have been included. They often give much better results. In general we would advise you use one of the 3OB parameter sets with DFTB3 if possible.

To use the QUASINANO parameters included with the ADF package they need to be enabled in the license file. For many users this has already been done. If not, please contact us to have the QUASINANO parameters enabled. For academic users this is free of charge.