Creating SiC(111) surface in LAMMPS

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1

Dear Lammps users,

I want to perform a simulation on a SiC fcc crystal. Im trying to create a (111) surface out of this crystal using the lattice command in lammps.
I use the coordinates of the unit cell and use the orient option to create a (111) surface along the z-axis.
I’m wondering if this procedure is correct.

Here is the fragment of the input file:
…

lattice custom 4.348 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0&
orient x 1 0 -1 orient y -1 2 -1 orient z 1 1 1&
basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5&
basis 0.5 0.5 0.0 basis 0.75 0.75 0.25 basis 0.75 0.25 0.75 basis 0.25 0.75 0.75

region box block 0 5.0 0 5.0 0 5.0

create_box 2 box

create_atoms 2 box basis 1 1 basis 2 2 basis 3 1 basis 4 1 basis 5 1 basis 6 2 basis 7 2 basis 8 2

…

Sincerely,

Dennis Arogancia
MSU-IIT

2

Dear Lammps users,

I want to perform a simulation on a SiC fcc crystal. Im trying to create a
(111) surface out of this crystal using the lattice command in lammps.
I use the coordinates of the unit cell and use the orient option to create a
(111) surface along the z-axis.
I'm wondering if this procedure is correct.

please note that this mailing list is not an "input validation service".
to see if you get the desired result, all you have to do is to just
visualize the created system.

Here is the fragment of the input file:

providing just a small input fragment is almost never a good idea, if
you want a somebody take a serious look. the more effort it is to do a
trial run and check the output, the less probable it is that somebody
will give it a try.

axel.