Supporting Data from the Duke DCC H200 Partition for "A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals

This is the datasets that contains the Input and output files in FHI-aims, supporting the manuscript "A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals" (W. Zhang, R. Zhao, V. Blum). The dataset includes Q4C-PBE strong-scaling tests run on 1–4 nodes of the Duke Compute Cluster H200 partition. The test systems are H-terminated Bi(III)–triazinetrithiolate polymer oligomers of 5 to 80 units (62 to 962 atoms) and a 320-atom CsPbBr₃ supercell strong scaling tests. It also includes band structures of the periodic polymer chain at the scalar-relativistic, SR+SOC and Q4C levels, and the geometry relaxations used to prepare the structures. Each calculation folder contains control.in, geometry.in, aims.out and the SLURM job script.