monoclinic structure

LAMMPS LAMMPS Mailing List Mirror
1

Hi every body

I try to create a monoclinic structure of any alloys. I studied the ‘Triclinic simulation boxs’ and ’ lattice command’ section of manual.

According to the manual, lattice command for Triclinic structure is:

lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
                    basis 0.0 0.0 0.0 basis 0.5 0.5 0.5

I don’t know where are ‘alpha, beta, gamma’ and ‘a,b,c’ of structure entered in program?
how to generalize this lattice command and change this to monoclinic structure?
in monoclinic crystal, a≠b≠c and α = β = 90o ≠ γ

please guide me in generate of this structure.

thanks

2

Have a look at this doc page: http://lammps.sandia.gov/doc/Section_howto.html#howto_12, which explains how to create a triclinic box based on a, b, c, alpha, beta, and gamma.

Ray

3

See section 6.12 of the manual for a discussion of orthogonal and triclinic
structures as LAMMPS defines them.

Steve