Dear Siesters,
Actually I am very confused with what this AtomicCoordinatesOrigin
function does. I have created an FCC cell (it is actually a slab) with 5
layers* and one Ad-atom on the top of it.
*Let us say that the height of the cubic cell(Z direction) is 5 A. What will
happen if i put the AtomicCoordinatesOrigin as follows:
%block AtomicCoordinatesOrigin
0.000 0.000 5.000
%endblock AtomicCoordinatesOrigin
or if i put it as
%block AtomicCoordinatesOrigin
0.000 0.000 6.000 # just a little more than 5 A
%endblock AtomicCoordinatesOrigin
In the manual it is written that this function applies a rigid shift. What
does this rigid shift mean? Does it just replicate the unit cell again in
that direction??can any one clarify my doubts
Thank you in advance... :)
Tarang Mungole
*
*
