[Wien] What do the last two data of the first line of file case.rho mean?

[Peter Blaha]

     I do not know what the last two data of the first line of file
case.rhomean. Please explain it for

It is the actual length of the plot in x and y direction!
This is a VERY important information. I often see publications where
a density of an atom is not "spherical" but looks like an "easter egg".
This is because you must have the proper scale in your contur plot.

Be in particular carefull when using something like ORIGIN, since it
will always try to plot the data on a square and in many cases this is
not correct!

    1)Why is the case.clmsum always changed into the case.clmval after the
calculating of x lapw5 in the file lapw5.def?

because "x" rewrites lapw5.def.
Please note, that plots of the "total density" (case.clmsum) are usually
meaningless. All what you see is a big density around the atomic positions,
but all "chemical bonding" is hidden below.
In case you really want to plot it, use      lapw5 lapw5.def

    2)What is the difference between the valence charge density and the
bonding-charge density? Please explain the two concepts of valence charge
density and bonding-charge density for me.Thank you very much.

I think the term "bonding charge density" is not well defined. What you might
want is a "difference density" (and sometimes the positive region between
2 atoms in the "difference density" is called "bonding charge density").


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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