[Pw_forum] SCF input file for 2D graphene sheet

[Cameron Foss]

Hello all,

I have looked through a lot of the forum and have yet to find anything that
helps with this question. However, if I am wrong where should I look for
the answer to this?

I am trying to run a scf simulation of a 2D graphene sheet of carbon atoms.
Graphite is an hexagonal structure and uses ibrav=4, I have tried using
this and setting celldm(3)=0, to indicate no height component, but that
doesn't work. I have also tried indicating a free lattice (ibrav=0) and
setting c=0, and setting the CELL_PARAMETERS card vectors to only having 2D
components (ie the z-components are set to 0). However, that too has errors
when I try running the pw.x code or loading the file in XCrySDen.

(NOTE: I have been playing with QE-5.1 for only the past few weeks and am
using XCrySDen to visualize the generated unit cells.)

Particularly the error I get from XCrySDen in the terminal is: Num of Atoms
=0, Num of Frames =0.

I have also looked at the cell_dofree variable in the CELL card. but
setting that to xy does not seem to work either, which I would suspect
since I still have to define  a height to the structure.

Are any of these approaches a viable way of getting just a 2D structure of
graphene and I might be missing something? Or should i be going about this
in another way?

Best,
Cam
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