[lammps-users] NPT in a vacuum for a crystal surface with xy periodicity

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1

Berk,

I am not sure why you would want to perform an NPT simulation with a
vacuum termination. If you want to use NVT, then I recommend using
"kspace_modify slab" option. This creates a vacuum region but still
allows you to use 3D periodic boundary conditions for the long-range
interactions. Here is the documentation:
http://lammps.sandia.gov/doc/kspace_modify.html

Regards,
Jeff Greathouse

2

Thanks to Jeffery, Zhimin, and Steve for their help. Jeff's suggestion
should circumvent the problem. In fact, we want to perform an NPT
simulation to thermally expand the crystal.