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[abinit-forum] Two-Dimensional Computation


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  • From: <mamikon.armen.gulian@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Two-Dimensional Computation
  • Date: Tue, 28 Jul 2009 05:41:38 +0200 (CEST)

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



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