[lammps-users] Meam potential

Dear lammps users,

I am a beginner of lammps, I want to konw whether lammps can do close-packed hexagonal lattice(hcp) metals using Meam potentials? If it can do this,how can generate atomic coordinates?

Best regards,

dlh2008

The lattice and create_atoms commands can build an hcp lattice.
If MEAM is parameterized for your material, then it can do an hcp
lattice as well.

Steve

2009/7/1 dinglanhua2008 <[email protected]>:

Hi steeve,

I just got a feeling that the compute stress/atom does not include the KE
part while calculating stress/atom.

From the little knowledge of lammps coding style, it seems KE part of stress

is calculated only for "grouped" atoms and not for all atoms in
compute_stress_atom.cpp.

My doubt rises from comparing the stress-strain behavior of polymer where I
am plotting a component of stress (-pressure) from VIRIAL definition against
sum of {stress_per_atom/volume_per_atom} wth strain.

Both these measures of stress look exactly same except a constant different
through-out the plot.

The figure is attached.

Please let me know further for the reasons of this difference.

Thanks in Advance!!

Kind Regards,
Dhiraj K. Mahajan
http://home.iitk.ac.in/~dhiraj

sent_to_lammps_for_clarification.jpg

The doc page is pretty clear about what compute stress/atom
calculates. KE is included unless you turn it off. If you use
a group, instead of all, then it won't be computed for atoms not
in the group.

Steve