I have a query regarding read data. If I have an atom the coordinate located at x -0.5 while the lattice constant a is 5.0. So the xlo and xhi should be 0.0 5.0 or I can adjust it arbitrary as soon as it accomodate the lattice constant? e.g. -2.5 2.5.
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The xlo and xhi can be anything you wish. If your system is
periodic, LAMMPS will wrap the atom coords into the periodic
box when it reads them from the data file.
Steve