structure cut after restart file

LAMMPS LAMMPS Mailing List Mirror
1

Hi all,

I had an initial structure 8x80x100 of Bi2Te3 with 960.000 atoms. With this structure I created a nanowire and I cut the others atoms. Now the nanowire created (8x8x100) has 49.000 atoms. I made some calculs for the thermal conductivity with this structure, but now I want to cut it like this: 8x8x80, 8x8x60, 8x8x40, 8x8x20.

The nanowire was created with “region nanowire prism” “relaxation” in a restart file.

Any idea how to do it?

Best regards, and thanks a lot.

Isabela Branescu
LEMTA : Laboratoire d’Energétique et de Mécanique Théorique et Appliquée
Nancy, France

2

Hi all,

I had an initial structure 8x80x100 of Bi2Te3 with 960.000 atoms. With this structure I created a nanowire and I cut the others atoms. Now the nanowire created (8x8x100) has 49.000 atoms. I made some calculs for the thermal conductivity with this structure, but now I want to cut it like this: 8x8x80, 8x8x60, 8x8x40, 8x8x20.

The nanowire was created with “region nanowire prism” “relaxation” in a restart file.

Any idea how to do it?

Using delete_atoms?

3

note that delete_atoms can take a region as
an argument. So that should allow you
to surgically trim your current system to smaller
ones as needed.

Steve