DFTB+

A fast and efficient versatile quantum mechanical simulation software package.

Homepage Version(s): 24.1

---

DFTB+ requires an environment module

In order to use DFTB+, you must first load the appropriate environment module:

module load intel openmpi

Preparing Input Files & Running DFTB+

1. Create a working directory for your simulation:

   $ mkdir dftb_simulation
   $ cd dftb_simulation
   

2. Prepare the required input files for DFTB+, including the geometry and parameters file (e.g., dftb_in.hsd). Refer to the DFTB+ documentation for details on input file preparation.
3. To perform the calculations using DFTB+, execute the following command:

   $ dftb+
   

4. This will initiate the calculations, and the resulting output will be displayed.

For further information about how to use DFTB+, please refer to DFTB+ documentation.