Dear all,

I have been trying to compute the lattice constants of the unit cells before and after the phase transition. There is the possibility of computing the box lengths (lx, ly, lz) by the thermo_style command in 21dec2010. Besides, an option of computing cella, cellb, cellc is added in the new version of lammps. But there is no difference between the results shown by these two.

Could anyone explain the difference between the concepts of these two options?

Thanks,

Ezel

Dear all,

I have been trying to compute the lattice constants of the unit cells before

and after the phase transition. There is the possibility of computing the

box lengths (lx, ly, lz) by the thermo_style command in 21dec2010. Besides,

an option of computing cella, cellb, cellc is added in the new version of

lammps. But there is no difference between the results shown by these two.

Could anyone explain the difference between the concepts of these two

options?

it makes a difference only for non-orthogonal cells.

lx, ly, lz are the box extent in x, y and z direction,

cella, cellb, cellc are the length of the vectors a, b, c

for a non-orthogonal cell, ly <= cellb, and lz <= cellc.

axel.