[Wien] orbital-projected charge

Hi, Could you explain the trick to plot densities corresponding to s, p or d orbitals in more detail? I want to use that to analyse my material. Thanks a lot. Yundi On Thu, Oct 20, 2011 at 12:16 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Do you want to plot charge densities or just

[Wien] orbital-projected charge

Do you want to plot charge densities or just a number, namely the total charge inside the muffin-tin sphere ? The latter is already provided in the scf file (:QTLxxx) Eventually you can also run lapw2 with a specific energy range (-emin XX or -all X Y), so that you do not get the contributions

[Wien] orbital-projected charge

Hi, Is it possible to plot orbital-projected charge? For example, the 3s, 3p and 3d of atom 1 form valence bands. I want to know the total charge inside the muffin-tin sphere which corresponds to the contribution from 3s, 3p and 3d, i.e. decompose the valence charge into 3s, 3p and 3d charges.