[Wien] case.rho units

[Yurko Natanzon]

Dear Lukasz,
if you use lapw5 to calculate electron density, then you can manually
specify the units in the line7 of .in5 file (ANG for el/ang^3 and ATU
for el/a.u.^3)

the output in .rho depends on the value of this parameter.

pozdrawiam,
Yurko

2009/3/31 Lukasz Plucinski <pluto at physics.ucdavis.edu>:
> 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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>



-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com