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.
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>
jsub dftb taxol_opt
Output will be directed to
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