[Pw_forum] graphene on BN calculation

[mohamed sabri majdoub]

Dear Davide,

Thank you very much for your help.
I build the structure my self and I extensionally put the atoms of graphene
and BN layers on the top of each other.
I have to try also 2 other configurations where BN layers are not centred on
the carbon atoms in graphene.
Do you think there is a problem with this configuration? (I am using VMD to
visualize the structure).
What is wrong in the lattice spacing? What do you mean?
Thank you for pointing out that celldim(1) is in bohrradius.
I will correct it.
Thanks a lot!

On Wed, Dec 16, 2009 at 1:37 PM, Davide Ceresoli <ceresoli at mit.edu> wrote:

> mohamed sabri majdoub wrote:
> > Dear all,
> >
> > I am a new user of pwscf.
> > I am trying to run a calculation of graphene (1 layer) on BN (2 layers)
> > in a supercell with vacuum.
> > After that I need to run the same system in the presence of a saw tooth
> > potential and get the potential file as output.
> > I am not sure that I am doing it the right way. I am using 40 processors
> > and I the calculations look very slow to me.
> > I really appreciate your help and suggestions for this calculation.
> > Thank you in advance for your help.
> >
> > Sab Maj
> Dear Sab Maj,
>    have a look at your structure with XCrysden. There is something
> wrong with the lattice spacing. Atoms are sitting on top of each
> other. Remember that celldm(1) is in bohrradius, not in angstrom.
> This can save you a lot of time!
>
> Davide
>
>
> --
> +----------------------------------------------------------+
>   Davide Ceresoli <ceresoli at mit.edu>
>   DMSE 13-4084
>   Massachusetts Institute of Technology
>   77 Massachusetts Avenue
>   Cambridge, MA 02139-4307
>   Phone: (617) 253-6026
>   Mobile:(857) 756-0455, +39-347-1001570(it)
>   Skype: dceresoli
> +----------------------------------------------------------+
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091216/8c881dc1/attachment.html>