[CP2K:8891] geometry optimization for graphite

Ali KACHMAR ali.kac... at gmail.com
Wed Apr 5 05:19:21 UTC 2017

I think you should get a good inter-layer distance by using DFT-D3 (CP2K
version 2.6.2).

On Sat, Apr 1, 2017 at 6:21 AM, Chenxing Yang <chenx... at gmail.com> wrote:

> Dear All,
> I have run some simulations of geometry optimization for graphite with
> OPT-PBE using CP2K 4.1, and I have some problem on reproducing the correct
> crystalline structure of graphite.
> For some reason, the bond length is slightly overestimated (1.448 Å), and
> inter-layer distance is underestimated (2.756 Å), where experiment results
> are 1.421 Å and 3.33 Å. It seems those 2 distances can be very well
> reproduced using OPT-PBE in the literature. Could you please help me to
> check if something is wrong in the input file?
> Another problem I encountered is, if I simulate in a 3*3*3 supercell, the
> atoms is located same position of atoms in the adjacent layer, instead of
> centre of hexagon, but it is fine if the supercell is set as 2*2*2 and
> 4*4*4.
> Here is my input file attached. Thank you very much!
> Kind regards,
> Chenxing Yang
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170405/77b88add/attachment.htm>

More information about the CP2K-user mailing list