DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method.

Reference manual is available at dftbplus.org.

Input file examples are available at DFTB+ Recipes.

The DFTB+ version on CMAT computing clusters is based on the conda-forge package. GFNx Hamiltonians are available via the tblite library.

Submitting jobs

The input file for DFTB+ is always named dftb_in.hsd. If the input file exists in the current working directory, a DFTB+ job can be submitted with the following command:

jsub dftb <jobname>

For example:

jsub dftb taxol_opt

Output will be directed to <jobname>.out.

Parallel jobs

Only OpenMP parallel version is available currently on CMAT computing clusters. OMP_NUM_THREADS will be set to the number of CPUs requested from jsub. Parallel job can be submitted as follows:

jsub -np 8 dftb cu2o_opt