A couple of questions: (1) Is there a way of calculating then plotting the transferred charge using denchar? That is, for example, if I have a molecule adsorbed on a surface, calculating the SCF for the molecule, the same for the surface and then the SCF for the surface/molecule system, then substracting the molecule and surface SCF's from the combined molecule/surface SCF?
(2) What's the point of the denchar.atomsinplane block? If you can specify denchar.indices3atoms block, doesn't atomsinplane do the same job? (3) Is there a guaranteed way of generating the .WFS file? I included the line "WriteWaveFunctions .true." to my siesta fdf file but no .WFS file appears. With thanks Ian Shuttleworth -- "Better to reign in hell than serve in heaven" (Milton)
