Dear All,
As far as I know, a good reference for this discussion is the article
of Makov and Payne, Physical Review B 51, 4014 (1995).
Paulo Piquini
2005/5/8, Andrei Postnikov [EMAIL PROTECTED]:
Many thanks to Riccardo Rurali and Emilio Artacho
for their enlightening remarks about
Many thanks to Riccardo Rurali and Emilio Artacho
for their enlightening remarks about calculations with net charge!
Now that this topic is under discussion, I wonder (if anybody
has experience) whether we should check the convergency vs. cell size
only when comparing DIFFERENTLY charged systems,
Dear all,
just a few minor remarks about the on-going discussion on charged systems.
Then comes the charge of system. Whatever is provided in SIESTA is only
for treating charged molecules or clusters, and don't be confused
by the reference to SC, BCC and FCC in the corresponding section of
Hallo Konstantin,
I think you mix up several things. The choice of pseudopot is one thing
and a treatment of charged system is another.
The pseudopot has nothing, or in a very indirect way if at all,
to do with whether your system will be charged or not. In ideal case,
the pseudopot is supposed
Dear SIESTA users,
I'm trying to investigate the influence of charged defects
on structural and electronic properties of some ferroelectric crystals.
For this purpose I need to construct a pseudopotential for the Ni +2 ion.
But I'm not sure in the way of choosing the valence and core states of
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