Dear sir,
I want to generate graphene on nickel - structure. I have tried to use Vmd but I got error
ERROR
MOLECULE DESTROYED BY FATAL ERROR! Use resetpsf to start over.
I have written the code in Lammps in order to generate a simulation box containg graphene on Nickel. But may be there is some error. If I am making (z= 0 1) for graphene two layer of graphene are getting generated so I have kept it 0.5. I am also getting the tensile strength values wrong.
can you please help.
The code is given below
units metal
atom_style atomic
echo both
boundary p p p
dimension 3
lattice custom 2.46 a1 1 0 0 a2 0 1.73203 0 a3 0.0 0.0 3.35 basis 0 0 0 basis 0.5 0.16666666666666666 0 basis 0.5 0.5 0 basis 0 0.6666666666666666 0
region upper block 0.5 15 0.5 10 -0.5 0.5
lattice fcc 3.52
region lower block 0 11 0 12 1 6
region whole union 2 upper lower
create_box 2 whole
lattice custom 2.4595 a1 1 0 0 a2 0 1.73203 0 a3 0.0 0.0 3.35 basis 0 0 0 basis 0.5 0.16666666666666666 0 basis 0.5 0.5 0 basis 0 0.6666666666666666 0
create_atoms 1 region upper
lattice fcc 3.52 orient x 1 1 1 orient y 1 -1 0 orient z 1 1 -2
create_atoms 1 region lower