[Pw_forum] Honeycomb structure

Gerardo Ballabio g.ballabio at cineca.it
Wed Apr 6 16:32:00 CEST 2005


On 04/06/05 16:25:23, Aritz Leonardo wrote:
> I wrote those coordinates from the beginning and before calculating  
> anything I tried to visualize the structure with xcrysden. By some  
> reason which I don't understand atoms do not appear in the same z  
> plane .

You did write also the z coordinate in your input file, didn't you?
The positions section should be like this:

ATOMIC_POSITIONS alat
   C  0.0  0.2886751346  0.0
   C  0.5  0.5773502692  0.0

Gerardo




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