| Legacy documentation
This page describes a service provided by a retired ACENET system. Most ACENET services are currently provided by national systems, for which please visit https://docs.computecanada.ca.
- DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
- DFTB+ homepage
- Slater-Koster datasets
- The users who have agreed to the DFTB license have access to the Slater-Koster datasets at the following location:
- All the datasets were downloaded from the DFTB website on 2015-02-26. The 3ob-3-1 set was updated on 2015-07-21.
- Access to DFTB+ is restricted to those who have agreed to the terms and conditions of the DFTB and DFTB+ licenses. If you wish to use DFTB+, please contact support via email making sure you include your username, name of the project leader and a statement indicating that your supervisor (or you) have valid license agreements signed with the developers of the software and that you agree to the terms and conditions of the DFTB and DFTB+ licenses.
- The Modes tool is available.
- Here is an example of a single thread submission script:
#$ -cwd #$ -l h_rt=01:00:00 module load dftb+ dftb+
- Here is an example of a submission script to run the software multi-threaded:
#$ -cwd #$ -l h_rt=01:00:00 #$ -pe openmp 2 export OMP_NUM_THREADS=$NSLOTS module load dftb+ dftb+
- We also provide a development MPI build of DFTB+ (currently r4473). Here is an example of a submission script for running it:
#$ -cwd #$ -l h_rt=01:00:00 #$ -pe ompi* 2 module purge module load intel openmpi/intel dftb+/mpi mpirun dftb+