spd- and site projected wave function character ?

[lahaye]

Hi all,

The VASP guide says on the PROCAR file:

Code: Select all

For static calculations, the file PROCAR
contains the spd- and site projected wave function
character of each band. The wave function character
is calculated by projecting the wavefunctions onto
spherical harmonics that are non zero within spheres
of a radius RWIGS around each ion.

Can somebody explain this to me in simpler terms?
Or even better, explain what the above means for the contents
of this example PROCAR file:
http://www.lahaye.dds.nl/vasp/PROCAR

I only need to understand the top 40 lines or so; the rest of the file
is then obvious.

Thanks!

Rob.

[admin]

please read the papers describing the VASP method and David Vanderbilt's paper about ultrasoft pseudopotentials. The references are given in the manual.