Dear users,
I want to create single atoms using the following command: (the simulation box just includes one atom type)
units metal
dimension 3
boundary s s s
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
create geometry
lattice fcc 3.615 orient x 1 1 -2 orient y 1 1 1 orient z 1 -1 0
region boxni block -100.0 100.0 -70.0 30.0 -100.0 100.0 units box
create_box 1 boxni
create_atoms 1 region boxni units box
create_atoms 1 single 0.369 17.7405 -0.639
create_atoms 1 single -0.369 19.8275 0.639
Using this script, lammps can’t create any of those single atoms. I want to know what the problem is.
Thanks,
Iman.
Dear users,
I want to create single atoms using the following command: (the
simulation box just includes one atom type)
units metal
dimension 3
boundary s s s
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice fcc 3.615 orient x 1 1 -2 orient y 1 1 1 orient z 1 -1 0
region boxni block -100.0 100.0 -70.0 30.0 -100.0 100.0 units box
create_box 1 boxni
create_atoms 1 region boxni units box
create_atoms 1 single 0.369 17.7405 -0.639
create_atoms 1 single -0.369 19.8275 0.639
Using this script, lammps can't create any of those single atoms. I
want to know what the problem is.
the problem is that you didn't read the manual well
enough or need (new) glasses.
create_atoms defaults to lattice units, and your coordinates
are outside the simulation cell in lattice units.
try appending "units box" and be positively surprised.
axel.