On Friday 20 August 2010 04:29, jia chen wrote: > I don't know why, for example, 5D orbitals need four lines?
two D states to be pseudized, a bound state with 4.00 electrons and an empty unbound state, with j=3/2 (1.5) and j=5/2 (2.50), due to spin-orbit nteractions (notice rel=2 in the namelist). The file INPUT_LD1.* contains a rather detailed description of the input. > Secondly, after plotting logarithmic derivatives, I found some > 'sparks', both in atomic and pseudo wave functions. I would like to > know if this is a sign of trouble? For atomic wave functions, I have > a 'spark' in deep place (negative energy), and for pseudo wave > function, I have a 'spark' at energy 0. spikes are normal features of the logarithmic derivatives. What is not normal is to have different spikes for the pseudopotential and for the all-electron potential, in the region of energies that is relevant for valence states. Paolo -- Paolo Giannozzi, Democritos and Udine University
