Energy per atom profile

Dear all,

I have a superlattice system composed of amorphous and crystalline silicon (a block, periodic in the z direction). My aim is to compute a “mean energy per atom” profile in the z direction, in order to evaluate the quality of my interfaces : energy per atome would be averaged on planes perpendicular to the z direction.

Is it possible to achieve this with lammps without having to declare successive groups, using some other keyword with the compute pe/atom command?

Thanks,

A France-Lanord

Dear all,

I have a superlattice system composed of amorphous and crystalline silicon
(a block, periodic in the z direction). My aim is to compute a "mean energy
per atom" profile in the z direction, in order to evaluate the quality of my
interfaces : energy per atome would be averaged on planes perpendicular to
the z direction.

Is it possible to achieve this with lammps without having to declare
successive groups, using some other keyword with the compute pe/atom
command?

what about using fix ave/spatial with a pe/atom compute?

axel.