Files description
files.tar is a tar archive containing the following files:
relax.inp
CP2K input file for the geometry optimization of GNR structures
7agnrs.inp
CP2K input file for the GW calculations of Figures 2 and 3
heterojunction.inp
CP2K input file for the GW calculation of Figure 4
7_agnr_*atoms.xyz
geometry files (relaxed geometries) in xyz format for the calcualtions of Figures 2,3,4
heterojunction.xyz
geometry file (unrelaxed geometry) in xyz format for the calculation of Fugure 4
POTENTIAL GTH_POTENTIALS
files with pseudopotentials parameters
BASIS_MOLOPT RI_HFX_BASIS_all
files with the GTO basis sets