Dear Emilio,
Thanks for your suggestions. Finally I could converge the symmetric slab after
many SCF iterations, but I noticed that the Slab.DipoleCorrection keyword is
not helping my calculations. I noticed that at each SCF iteration the applied E
field is different, so the calculation
Dear Diego
1. Depending how you make the surface you may be breaking bonds,
which can give SCF trouble. (not sure about garnet, and depending
on particular surface). You may need to saturate bonds, depending on
what makes sense chemically, and/or you would expect of that garnet
surface in
Dear SIESTA users,
I am currently working on the adsorption of some molecules on a garnet surface.
My calculations on the bulk structure of the garnet using SIESTA are working
quite good, but when I try to converge a slab model (adding vacuum on one axis)
the calculations are not converging. I
