Dear SIESTA users,
I am currently trying to use the NetCharge and SimulateDoping options
(SIESTA 4.1), but I cannot understand some of the explanations given in
the manual. From what I can understand, NetCharge sets a charge in the
full volume of the supercell. Is that right? Also, using this option for
slabs is not recommended, but it is used along with SimulateDoping in
the sic-slab example. What is the interaction between them? Is
SimulateDoping used to “correct” this extra charge?
Regarding Simulate Doping, it is stated that it “instructs the program
to add a background charge density to simulate doping”, but the next
line says that a compensating background charge is used to make the
system neutral. Is it the same background charge? Does it take input
from NetCharge to do so?
My last question is related to one of the new options, Geometry.Charge.
For Geometry.Hartree, a potential is defined in a region of a given
shape but, how does Geometry.Charge introduce this charge?
Thank you for your help, I hope you can answer these questions.
Best regards,
Ernesto.
