Dear Andrei,
Siesta uses the species number in order to identify
the different species, there is no subrutine which lets you identify
a species by it's label so it's quite safe to use the same label
for several species. But it can be very error prone, so I recommend
to have different labels for different species.
Regards,
Eduardo
On 28/05/2008, at 17:15, [EMAIL PROTECTED] wrote:
Dear Siesta users,
I have a specific question concerning introducing ghost atoms.
As we add them, we add new species whose Z values are negative.
What about the labels of these species: should we better use new ones
(that means we'll need pseudopot files with these new labels,
and new entries in the PAO.basis block), or would it be safe
to allow real and ghost atoms to share the same labels?
I see that the corresponding calculation goes on without changing
the labels,
so that obviously every species is identified by its species number,
so that the non-uniqueness of labels is not prohibited.
I just wonder whether this might be potentially dangerous
(like, something is identified by its label and not species number).
Thanks,
Andrei Postnikov
