[lammps-users] Help regarding Lattice command

LAMMPS LAMMPS Mailing List Mirror
1

Hi,

I am a newbie for LAMMPS.

I am stuck at a Lattice command.

I am doing of Ti a= 2.95 angs c=4.68

A 1 = ½ a X - ½ 31/2 a Y
A2 = ½ a X + ½ 31/2 a Y
A3 = c Z

and Basis vector

B1 = 1/3 A1 + 2/3 A2 + ¼ A3
B2 = 2/3 A1 + 1/3 A2 + ¾ A3

I am using the following command, please let me know where am I going wrong,
lattice custom 2.95 a1 1.475 -2.56 0.0 a2 1.475 2.56 0.0 a3 0.0 0.0 4.68 &
basis 0.334 0.667 0.250 basis 0.667 0.334 0.750

PLease let me know what should be the correct way.

Thanks in advance

Regards
Swaraj Dubli

2

What does LAMMPS do that you don’t expect, based on the
doc page for the lattice command?

Steve