[Wien] case.rho units

Lukasz Plucinski pluto at physics.ucdavis.edu
Tue Mar 31 14:55:38 CEST 2009


Dear Wien2k users

What are the units of the values in case.rho file. Manual says:

case.rho
Contains the electron densities on a grid in a specified plane generated 
by lapw5. This
file can be used as input for your favorite contour or 3D plotting program.

I am interested in surface state electron density plot. I did SCF cycle 
for slab, then I calculated one particular k-point (from 
"Tasks/Bandstructure"), then I calculated "El. Dens." for energy range 
only related to only one eigenvalue -- the surface related one (its easy 
to find energy range by inspecting the case.qtl(up/dn) file. I am 
getting nice d-like orbitals (both with gnuplot and with external 
plotting programs using own macros), but I would like to know the 
'charge units' in case.rho file.

Lukasz


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