Hi all,
When I set s using boundary command in an input script, a layer of atoms in the x, y, and z direction respectively, is increased in the *.cfg file.
Why?
Whether does this influence the calculated result or not?
Best regard,
Pan
Hi all,
When I set s using boundary command in an input script, a layer of atoms in the x, y, and z direction respectively, is increased in the *.cfg file.
What do mean by this? Please rephrase.
Why?
I don’t know. It is not clear what you are taking about. In shrink-wrap boundary conditions atoms can move around as they wish and the system cell automatically adjusts to their extent. So if you have, for example atoms “flying away”, then the cell dimension will follow. If this is physically meaningful is up to you to decide.
Whether does this influence the calculated result or not?
What property is it that you are interested in. It is difficult to give good advice with next to no information about what you are trying to do and what your input and output looks like.
Axel
Hi all,
An input script is set to s s s in boundary command. run it.
And then I use visual software atomeye to study the crystal structure.
I find that a layer of atoms are increased in the xy, yz and xz planes, respectively.
My question:
Can these atoms affect the property of the crystal structure? such as point defect, vacancy formation energy.
How to disappear these layers of atom?
Best regards.
Pan
If the CFG file does not contain the same
number of atoms as the LAMMPS simulation,
then that is a LAMMPS issue. I don't see
how that could happen. If you are visuailizing
the CFG file and seeing extra atoms, that's
a viz issue, not a LAMMPS issue.
Steve