Hello LAMMPS users,
I am looking for a way to plot embedding energy, pair interaction energy and electron density functions of a bcc 2NN-MEAM. Though the best info I could find on this in the documentation was “pair_write” command, this is not what I am after as pair_write command writes energy and force values to a file as a function of distance for the currently defined pair potential. (and for eam, tabulates only the pairwise portion of the potential, not the embedding portion). I would greatly appreciate it if anyone who knows how to do it is willing to help me.
Thank you in advance.
Praveen
Lund University
Division of Mechanics
Lund Sweden
Hello LAMMPS users,
I am looking for a way to plot embedding energy, pair interaction energy and electron density functions of a bcc 2NN-MEAM.
this information is computed on the fly and not preserved, so short of modifying the source code to output what you want while it is computed, there is no way to access it.
Though the best info I could find on this in the documentation was “pair_write” command, this is not what I am after as pair_write command writes energy and force values to a file as a function of distance for the currently defined pair potential. (and for eam, tabulates only the pairwise portion of the potential, not the embedding portion). I would greatly appreciate it if anyone who knows how to do it is willing to help me.
pair_write can only output potential functions and energies from pairwise additive potentials. that excludes all many-body potentials. that it works with EAM is an exception and it only works due to a hack.
it is not even clear to me how exactly you want to plot things like embedding energy that are not pairwise additive in the first place.
also things like the density contribution are not computed on some global grid but only accumulated at the location of individual atoms, so there is nothing to plot just a number.
axel.