[Wien] labels

Gavin Abo gsabo at crimson.ua.edu
Wed Jun 25 01:32:31 CEST 2014


I think that gives the numerical z values of the contour lines, where 
the units of those values should depend on the case.in5 input (see 
section "8.11.3 Input" in the Wien2k 13.1 usersguide 
[http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]).

As the userguide says, if the input is a density (case.clmsum or 
case.clmval), then the units are e/a.u.^3 for ATU or e/angstrom^3 for ANG.

If the input is a potential (case.r2v, case.vcoul, or case.vtotal), then 
units are Ry for ATU.

> Dears users: I would like to know what is the physical meaning of the 
> "labels" on the plot of the electron density (when is useed the option 
> "Contur-plot")
>


More information about the Wien mailing list