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 to
Dear Navaratnarajah Kuganathan,
I think you should pay attention to the following things:
1) you have to obtain a ground state electron density first of all,
and then use it for band structure calculations.
2) you have to describe properly the coordinates for high-symmetry
k-points in
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
th
grasies. No hace falta quitarlo, lo vamos a divulgar pronto.
Emilio
Óscar Paz wrote:
yes, the database is cached by google. a search with the string
"siesta manganese pseudopotential" gives only 2 pages of results and
provides access to the webpage. it's possible to clear the google's cache:
4 matches
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