spd- and site projected wave function character ?
Posted: Fri Feb 23, 2007 6:08 am
Hi all,
The VASP guide says on the PROCAR file:
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.
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.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.