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1

Hi, I want to compare the results with that of DFT

And I have obtained the coordination from DFT,

the lattice vector is
a1 2.78340565 1.60700000 0.00000000
a2 -2.78340565 1.60700000 0.00000000
a3 0.00000000 0.00000000 20.98703432

When I write data file, I find that the lattice vector is perpendicular to each other, can I do some modification in input files to make the configuration is periodic along a1, a2 and a3 direction, which a1 and a2 are not perpendicular to each other.

Many Thanks
Xiaojing

2

If you want to use a non-orthogonal simulation box, then
LAMMPS calls that a triclinic box. See section 4.12 of
the manual for details.

Steve