Disclaimer At moment I need pseudopotentials for Mo, Co, S, H, C, O for PBE or better functional. Distribution, however, do not present PBE pseudo for Mo. So, i tried to build one, using Ru input is starting point (in distribution). When I tested pseudo built I found, that it works bad for ionic states (errors about 0.1 Ry). This means, I need either a PP with semicore or very fine tuning. The latter is a problem, since I need good performance for most states (1....6). Thus, I look forward for semicore.
As I understand PP, I have to specify radii, whithin wich orbitals should be smoothed. The problem is, that to do it I need to find, where core electron density mostly end. So, here are the question. 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 ? 2) Can someone tell me, are there any traps with PPs with semicore and possibly point some specific tutorials ?
