Introduction

To get started with DFTB+, see Getting Started with DFTB+ for ISC26 SCC (Virtual Part)

Tasks and Submissions

Run the application using the given input (the geometry is geo.12960.gen). You might use different strategies to improve on wall-clock time (changing compiler options, using different diagonalizers or loosening tolerance parameters within the DFTB model). Whichever optimization strategy you choose, it should not cause a difference in total energy more than 1 meV as compared to a run with the standard DFTB+ build and the provided output.

Submit your best performance (stdout), build script and run script. Do not submit multiple results nor binary files.