[lammps-users] Hexagonal lattice

Hello, Steve,

actually I want to perform the NPT simulation of hcp crystal. In order to do so, I have to create the hcp unit cell with its basis atoms. I understood that the 'lattice' command can do such thing by using the options 'custom' al a2 a3 and basis as you can see the below, which is in principle correct for the hcp crystal unit cell; 'a1, a2, a3' sets the primitive vectors and 'basis' sets the crystallographic position of basis atoms. But I did not understand what LAMMPS output showed in the screen. It is confusing for me to understand.

So I really want you to send one very simple example of hcp crystal, using 'lattice', 'region', 'create_box' and 'create_atoms'.

Another question: is it possible to perform NPT simulation of tilted simulation box such as hcp crystal?


Steve Plimpton wrote:

In the most current (fully patched) LAMMPS, the lattice command
has an hcp option.

No, you can't yet do NPT for a tilted box.