I’m having some issues with simulating a simple quartz lattice under varying temperatures.
It’s very likely that my code is incorrect but I thought I’d start by checking the structure before debugging anything.
I attach a 3x3 unit lattice.
I’m not keeping to the hexagonal lattice but rather converting to cartesians and stacking my quartz in rows.
I do this as I would like to use cartesian coordinates later. Is this an issue?
By inspection my structure agrees with:
http://cst-www.nrl.navy.mil/lattice/struk.picts/sio2a.s.png
But there might be something specific to LAMMPS I’m not aware of.
Best regards!
quartz.data (30.1 KB)