[Pw_forum] graphen with adatoms input

[Stefano de Gironcoli]

you can use the cell you have created for the pure graphene, or a 2x2, 
3x3 version of it and then simply add the adatom in the desired place .
the code will recognize the reduced symmetry and will adapt the list of 
kpoints accordingly.

stefano

On 05/08/2013 02:23 PM, yelena wrote:
> Hello everyone!
> I am asking for suggestion. I'm trying to make input for scf
> calculation (and then for electron-phonon... ) for graphene with
> adatoms.
> I've been doing calculation with monolayer graphene and I used
> hexagonal lattice to describe it and large c/a with vacuum to simulate
> monolayer. I've been using GPU version of code and it works perfectly
> (I'll write something more about that on GPU message board)
> Now I'd like to add adatoms in the middle of lattice and I'm not sure
> how to do that. Is there any way to make input for hexagonal lattice
> with adatom or I have to make free lattice ibrav=0 and then use CELL
> PARAMETER card?
>
> Looking forward to your answers,
>
> Jelena Pesic
> PhD Student,
> Institute of Physics Belgrade, Serbia
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