Dear Steve
I do not clear that what is the difference between unit cell and simulation box. in read data page, there is relation between a, b, c and lx, ly and lz. But when we change the box size, how about the lattice parameter?
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Dear Steve
I do not clear that what is the difference between unit cell and simulation box. in read data page, there is relation between a, b, c and lx, ly and lz. But when we change the box size, how about the lattice parameter?
the two are disconnected. the lattice is just a lattice.
if you define a box based on the lattice, then it uses
the lattice at this point in time.
people often use the term unit cell as a synonym for
simulation box. many of them know very little about
space groups or bravais lattices.
axel.
The simulation box can be any size you want, including many multiples
of the unit cell size for an underlying lattice.
Steve