I am attempting to create an orthogonal based lattice (Polyethylene) and have been able to more or less replicate the structure. The issue comes in when I attempt to generate basis atoms as some are outside of my unit cell (ie. value < 1 or > 1) and do not fall within the number less than 1 and greater than 0 range. Is there any way to get around this in LAMMPS? I have provided some code and a diagram/description of the lattice I am creating, any suggestions would be much appreciated.
Thanks,
Chris
Source Code:
#Create PE Orthorhombic unit Cell
lattice custom 7.41 a1 1.0 0.0 0.0 a2 0.0 0.667 0.0 a3 0.0 0.0 0.344 &
#basis 1.0 -1.0 0.25 #C Atom 1
#basis -1.0 1.0 0.75 & #C Atom 2
#basis -0.5 -0.5 0.75 & #C Atom 3
basis 1.5 1.5 0.25 & #C Atom 4
#basis 1.143 -0.98 0.25 #H Atom 1
#basis 0.97 -1.21 0.25 & #H Atom 2
#basis -1.143 0.98 0.75 #H Atom 3
#basis -0.97 1.21 0.75 & #H Atom 4
#basis -1.357 -1.52 0.75 #H Atom 5
#basis -1.53 1.29 0.75 & #H Atom 6
basis 1.643 1.48 0.25 #H Atom 7
basis 1.47 1.71 0.25 #H Atom 8
Diagram: