Then I don’t understand, what I have done wrong in my first script. Of course the box has a fixed size with the period of the lattice. And as I unserstood I should be able to shift a lattice by using the basis parameter. Why then - in my first script - the number of particles can change? If I just shift the lattice and the atom placement is working like I unserstood why the number of atoms is not constant for different basis-x and -z parameters? Particles which are not inside of the periodic box because of the shift should be placed according to the periodic boundaries. Or do I have to take care at exactly this point?
2007/12/6, Steve Plimpton <[email protected]…24… >: