Dear Siesta users,
I have a few questions for your collective wisdom. I am trying to
calculate the electrostatic potential inside a pourous solid for the
purposes of feeding that potential into a Monte Carlo adsorption
simulation program. I have written a program to read the *.VT and *.VH
files to format the data in those files for my program. There are
however a few things that are still unclear to me.
1) Which of the Siesta output files gives the best potential to use to
simulate the total electrostatic interaction of the gas with the solid?
2) What are the units of the electrostatic potential in the *.VT and
*.VH files? I suspect that it is in eV/electron, but I would like
someone to confirm that.
3) When I calculate the electrostatic potential using either other
programs (Dmol3 for instance) or just by simple electrostatics with
partial atomic charges, Siesta seems to produce a potential that is far
too low. Even when calculating the electric potential around ions
Siesta seems to give the wrong answer. I fear though that I could be
doing something wrong. To get the total electrostatic potential do I
need to add in extra information, or is this a known problem with the
Siesta method.
Thanks for your help everyone.
Brad.
