Manual
Current release (DFTB+ 1.0.1):
Here is the manual in PDF format.
If you want to see a more or less complete input file, have a look on this sample input for H2O. You find more examples in the autotest suite, which you can download together with the binary. (However, you should be careful with the autotest examples, they are for test purposes only and do not always represent proper calculations.)
If you are using DFTB+ the first time, you are strongly encouraged to read the step by step tutorial The first calculation with DFTB+.
Howtos
Below you find a few step-by-step tutorials for different tasks related to DFTB+. The tutorials are continuosly updated and extended, so you should check from time to time whether something new has appeared or if old tutorials had been extended.
Title | Updated | Formats | Downloads |
|---|---|---|---|
Compiling and testing DFTB+ | 2006-12-06 |
| |
The first calculation with DFTB+ | 2006-12-06 | ||
Calculating band structures and density of states | 2007-09-20 |