[lammps-users] About my last question of lattice command

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1

Dear Steve sir,
As you said if my structure is periodic in nature then i can model it with lattice command. As i know my structure is periodic only. Its lattice vector is: a1 1 0 0 and a2 1/2 sqrt(3)/2 0 and one basis is 1/2 sqrt(3)/6 0. according to Cartesian coordinate. For that i use the following command:

lattice custom 1.42 a1 1.0 0.0 0.0 a2 0.5 0.8660 0.0 orient x 1 0 0 basis 0.5 0.2886 0.0
region box block 0 2.0 0 2.0 0 2.0
create_box 1 box
create_atoms 1 region box

But the problem is same. The resultant structure has some extra atom inside the hexagon. So i need you kind help.

thanking you
apurba

Mr. APURBA MANDAL

M.Tech(Mechanical Engineer)

Ukil Bagan(Feeder Road)

Shaymnagar,North 24 Parganas

West Bengal

2

If you can define your structure as a unit cell with basis atom(s),
then the lattice command will generate it. If you can't then you'll
need to create the structure yourself in a file and read it in via
the read_data command.

Steve