[Wien] Charge distance

[Laurence Marks]

The "Charge distance" as output via for instance "grep -e :DIS  :" is
the RMS change within the muffin tins of the L=0 component of the
original density and that after solution of the KS equations (i.e.
lcore+lapw1/lapw2). It tends to zero at the fixed-point solution, i.e.
the variational minimum of the true energy. The value inside the
bracket is the largest RMS of all the atoms. Both are used as tests of
the convergene.

N.B., it is not the only metric, and in many respects the DISTAN terms
given as % with grep -e :PLANE which is the RMS of the interstitial
density difference and :CHARG which is the total RMS of the density
difference within the muffin tins (all L,M) are better things to
check.

On Sun, Apr 14, 2013 at 6:12 PM, Francisco Garcia
<garcia.ff.000 at gmail.com> wrote:
> Dear users,
>
> Can someone explain the meaning of "Charge distance" in WIEN2k and how
> it is computed? I think it is not quite the same as electron charge
> density but it is not clearly explained in the user guide.
>
> Thank you
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi