[lammps-users] how to set up region and lattice command for a CNT

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1

Dear lammps users,

     I am trying to calculate thermal conductivity of a (8,8) CNT. I want
to set up many regions along the axial direction, so I can monitor
the temperature using compute temp/region command. However, to setup
the region, I need to specify the lattice first. Since one unit cell
of CNT (one ring) including 16 atoms.

The only way come to my mind is to use command lattice custom and provide
coordinates of 16 atoms as basis?
eg.
lattice custom 10 10 2.45 a1 1 0 0 a2 0 1 0 a3 0 0 1 &
basis (x1 y1 z1)
basis (x2 y2 z2)
...
basis (x16 y16 z16)

Is there a easy way to set up the regions or output the temp more easily?
I am wondering it will be a tedious work if I have a different chirality.

thanks
haibin

Haibin Chen Ph.D.
Mechanical Engineering Dept
Carnegie Mellon University
Pittsburgh, Pa, 15213

2

Sounds to me like you're making this harder than it has to be. Perhaps you could try compute temp or compute temp/profile instead of compute temp/region.

Paul

3

Also, you don't need a lattice to define a region. See the units box
option on the region command.

Steve