Hi all:

I have a question regarding kspace modify in lammps, specifically about “ kspace modify slab” option. Considering the following 2 simulations with the same atomic configurations. The first one uses non-periodic boundary condition in z and kspace modify slab 3.0. The second one uses PBC in all directions but has a vacuum space above the sample in z direction so that lz_new = lz_old*v_factor. To let the two simulations yield the same energy, v_factor should be 3 or 4 ? Our result indicate that v_factor = 4. But looking at the source code we guess v_factor should be 3.

Thanks

Deena

PS. Sending the mail one more time

Hi all:

I have a question regarding kspace modify in lammps, specifically about “

kspace modify slab” option. Considering the following 2 simulations with

the same atomic configurations. The first one uses non-periodic boundary

condition in z and kspace modify slab 3.0. The second one uses PBC in all

directions but has a vacuum space above the sample in z direction so that

lz_new = lz_old*v_factor. To let the two simulations yield the same energy,

v_factor should be 3 or 4 ? Our result indicate that v_factor = 4. But

looking at the source code we guess v_factor should be 3.

Thanks

Deena

PS. Sending the mail one more time

why? the question has already been answered.