geometry optimization for graphite

Chenxing Yang chenx... at
Sat Apr 1 03:21:20 UTC 2017

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 

Here is my input file attached. Thank you very much!

Kind regards,

Chenxing Yang
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