The ABINIT Users Mailing List ( CLOSED )

[Emmanuel Arras <emmanuel.arras@cea.fr>]

Hi,
  I think there are two problem left that need expanding the box in abinit :
- the delocalisation of orbitales over different graphene layers (difficult to get rid of with plane waves),
- the periodicity of the poisson solver.

For both problems, BigDFT (http://www.abinit.org/downloads/source-packages/bigdft?searchterm=poisson) would be a solution, but depending on the quantities you want to compute, it may not help.
Anyway, I think you can use the non-periodic poisson solver of BigDFT in abinit, but I'm not qualified to explain you how...

Hope it helps.



Adam Sorini a écrit :

5ce15d600907272253iea53869gd8a520c0268f0b3d@mail.gmail.com" type="cite">Maybe you could put only one k-point in the z-direction. This will speed the calculation up and perhaps is a more physical way to disallow communication between sheets. Does this sounds reasonable, Forum? Good luck,

Adam

On Mon, Jul 27, 2009 at 8:41 PM, <mamikon.armen.gulian@gmail.com> wrote:

Hello ABINIT forum,

I am new to ABINIT and solid state Physics in general. I have been trying to
calculate the properties of Graphene, which is a single sheet of carbon
hexagonal structure. It is not necessary for me to consider more than one
sheet, but the computer, I am afraid, will continue to repeat the unit cell
making sheets above and below (z direction). I have remedied this by making the
acell for z very large, so that there is no interaction between the sheets, but
why should the computer slow itself storing such unnecessary structures? Is it
possible to calculate with a single Graphene sheet in a plane?

Thanks in advance,

Mamikon

-- 
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862