On Dec 18, 2011, at 23:42 , ???????? ??????? wrote: > 1) Tutorials I found give some plotting comands, but do not give any > advise how to plot density from specific subshell. How should I do > this ?
just plot the square of the wave function. Apart from a r^2 factor and numerical factors, it is the density of that shell > 2) Can someone tell me, are there any traps with PPs with semicore "traps" i.e. pitfalls? plenty of them > and possibly point some specific tutorials ? there is a short section on the generation of semi-core PPs in atomic_doc/pseudo_gen.tex P. --- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy "Nothing is impossible for the man who doesn't have to do it himself"
