Dear LAMMPS users,

I plan to study the cohesive energy or lattice binding energy of a crystal

as a function of increasing layer in the a, b, and c direction in an NPT simulation.

I’ve considered using the “kspace_modify slab” option; however, my understanding

is that one cannot use the ewald/n solver (for non-orthogonal simulation boxes) in

conjunction w/ a triclinic crystal whose xy, xz, and yz tilt factors are all non-zero.

The “boundary p p f” setting would conflict w/ having a non-zero tilt factor in xz

and yz (as the z-direction is non-periodic). Does this also mean that one can only

use the ewald/n solver w/ a monoclinic simulation box whose orientation leads to

xz and yz being zero and only xy being non-zero (as the x- and y-directions are

periodic)?

I appreciate any confirmation/clarification or fixes on this matter as well as any

advice for an alternative approach to study the problem described above.

-K