Not sure what you are asking. You can look at the 4.12

doc page which explains triclinic boxes in LAMMPS and

how to convert from one representation to another. LAMMPS

requires the xy, yz, xz factors as input, so you have to

supply them.

Steve

Not sure what you are asking. You can look at the 4.12

doc page which explains triclinic boxes in LAMMPS and

how to convert from one representation to another. LAMMPS

requires the xy, yz, xz factors as input, so you have to

supply them.

Steve

Hello David,

The transformations from (a,b,c alpha,beta,gamma) to ( lx,ly,lz,xy,xz,yz) are:

a^2 = lx^2

b^2 = ly^2 + lz^2

c^2 = lz^2 + xz^2 + yz^2

cos(alpha) = xy*xz + ly*yz/b*c

cos(beta) = xz/c

cos(gamma) = xy/b

Be careful with some arithmetic here!

cos(alpha) = (xy*xz + ly*yz)/b*c

The expression for b^2 is also wrong. For the definitive formulae, see: