thanks for your advice, I had tried the lda calculation, and it seems
acceptable
lan haiping wrote:
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]
<mailto:[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] <mailto:[EMAIL PROTECTED]>, [EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>
--
Hao Ren
=============================================================
H. Ren
Ph.D. Candidate,
Hefei National Laboratory For Physical Sciences at Microscale,
University of Science and Technology of China,
Hefei, Anhui, 230026,
People's Republic of China
Tel.: 86-551-3606428
Fax.: 86-551-3602969
E-mail: [EMAIL PROTECTED]
=============================================================
