crystal rotation

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1

Dear lammps-users,

I am trying to generate oriented crystal copper with the following details:

Unit cells: 10x10x10
lattice constant: 3.61
orientation: x orient 1 1 1 y orient 1 -1 0 z orient 1 1 -2

For the crystal directions (100,010,001) and for the domain having 10x10x10 unit cells, the number of atoms created are 4*1000 = 4000 which is obvious, but when I rotated the crystal with (110,111,11-2), then the number of atoms created for the same domain are 16000. Anyone can please tell me the reason for creating 16000 atoms for (111,1-10,11-2) crystal directions. I would like to appreciate your help in this regard.

Thanks in advance

With best regards,
Sunil Rawat

2

Read the lattice doc page and its explanation of the lattice "spacings"
that are generated for a oriented lattice. They may not be what you
expect (you can override) them in which case the box you generate
may not be the size you expect. LAMMPS prints out info about all
of this, so you simply need to read/understand what LAMMPS is telling
you.

Steve