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