ABINIT Discussion Forums

Dear colleagues,

we are trying to determine the radii of atoms in order to compute projected DOS with prtdos 3. As stated for ratsph in the input variables help file:

"Another physically motivated choice would be to rely on another charge partitioning, like the Hirshfeld one (see the cut3d utility). The advantage of using charge partitioning schemes..."

we would like to use Hirshfeld charge partitioning to get an idea of atomic radii. But from this analyses, we cannot find the connection between Hirshfeld charges and the atomic radii. Could anybody enlighten us and help us find the connection? How can we conclude the radii from these charges?

Thank you very much in advance!

Yours

Igor Lukacevic

Dear ,
I'm a new user of abinit. I try to determine the radius of the atomic spheres to compute PDOS with prtdos 3.I have red the help file for ratsph, its description was too general.Could you enlighten me and help me how to determine the radius of the atomic spheres ?

Thank you very much in advance!

Kind regqrds,
haijin li
Schoolof Mathematics and Physics, Anhui University of Technology, 243002
Ma'anshan, P.R. China

Hirshfeld uses atomic densities, so you won't get very different values from the covalent radii. Above all, using larger ratsph is not useful because the orbitals are too far from atomic states and the projections add on g- h- and higher l components which make the prtdos 3 analysis difficult.

Use a small radius (default should be fine), even if this means you get DOS which do not add up to the full DOS (the density between the ratsph radii is missing from the summed weight).