Dear all,I'm trying to relax the geometry structure of graphite. The intralayer structures are ok, but the best interlayer distance I got is about 7.5 angstrom, which is ~12% larger than the experimental value(6.7 Ang).
PBE functional and DZP basis for carbon is used in the calculation.Is there anyone has some suggestions on the calculation of van der Walls interactions between graphite layers?
I would appreciate any help and advice! -- Hao Ren
