as i as i know, LDA functional is mostly used to relax interlayer geometry, especially for graphite system ... i donot know why, some guy told me that it is accidentally proper to handle vdW interactions.. if you need, i can list some related refs to you.
On Fri, Apr 4, 2008 at 8:11 PM, Ren Hao <[EMAIL PROTECTED]> wrote: > 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 > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 [EMAIL PROTECTED], [EMAIL PROTECTED]
