Dear Ian,
I think if you do not specify lattice vectors siesta will take default which is
1 0 0 , 0 1 0 , 0 0 1 . In this case if you choose small lattice constant
then siesta definatly repeat unit cell. But as per my understanding if your
lattice constant is too much large so that there is no effect of another
adjecent unit cell (assume if it is present) then sista will not repeat the
unit cell.
The best way is specify your lattice constant as you have and then give lattice
parameters as large so that adjecent unit cell ( assume if it is present ) do
not have any effect .
for example if your lattice constent is 4.26 Ang then specify Lattice vectors
as
20 0 0 , 0 20 0 , 0 0 20. It will not repeat the cell.
Dear all Please clear me this concept if i am wrong.
Ian Shuttleworth <[EMAIL PROTECTED]> wrote: If the block LatticeVectors is not
specified does siesta assume that the
unit is not repeating, that is, it's just a free standing molecule or
cluster and that there are no adjacent cells?
Has anyone got any experience of modelling these finite units (in
particular clusters) and comments about how periodicity is treated by
siesta in these systems?
Thanks
Ian Shuttleworth
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