Help regarding STW defect in graphene

Dear LAMMPS users,

I have to build a graphene layer with STW defect in it. ( in STW, a bond is rotated by 90 degrees about its midpoint). Any suggestions?

Thanks.
Amruth

Dear LAMMPS users,

I have to build a graphene layer with STW defect in it. ( in STW, a bond is rotated by 90 degrees about its midpoint). Any suggestions?

PS (to the moderator) : My earlier mail was on hold because I wasn’t a member of the list. So, I am sending this again

Thanks.
Amruth

LAMMPS is not a builder. You need to create a data

file that has the geometry of atoms you want. There

are many builder programs that work in tandem with

LAMMPS. See http://lammps.sandia.gov/prepost.html

Steve

But we can build a lattice using create_atoms command and the kind, right?

And which do you suggest of those Molecule builders for building defects in bilayer graphene?

Thanks

But we can build a lattice using create_atoms command and the kind, right?

And which do you suggest of those Molecule builders for building defects
in bilayer graphene?

​you'd have to do a web search to see, if there are any builders readily
available for such a specific system.
if not, i would suggest to follow the usual path of a computational
scientist: write a little script or program that will output such a
geometry. the data file format is well documented, and graphene is a simple
compound to be programmed. so all that is left is to do a little vector
algebra to work out what kind of changes you need to do to induce the
desired effect at a given location. that is not exactly rocket science, or
is it?

axel.​