[Wien] cnorm for Laplacian calculation

[Dr. Georg Eickerling]

Dear WIEN users,

I have a question concerning the use of LAPW5 to calculate the Laplacian 
of the Density on a grid.

Using lapw0  [WIEN2k_08.1 (Release 14/12/2007)] I can obtain an r2v file 
containing the information
about the Laplacian and copying the r2v to clmval I can use lapw5 to 
obtain grid files.

I specify atomic units in the lapw5 input to keep WIEN from applying 
some conversion factors from
e bohr-3 to e A-3 which would be useless in  this case and in addition I 
specify the keyword VAL.

This works all well and the plots in XCrysden look resonable but 
comparing the absolute values from WIEN
to those obtained by experiment WIEN gives results which are too small 
by something close to a factor of 2
  (which seems not to be "real" as the topological parameters obtained 
by WIEN's aim at the bond critical
points are VERY close to the experimental values).

In lapw5 I can specify "TOT" of "VAL" for the "normalization" which 
results in a division by a factor Sqrt(4Pi) in the
case of using "TOT". My first (general) question is: What is the reason 
for this additional factor for the total density?

Any then the second question: What would be the "proper" way to obtain 
the Laplacian in atomic units with LAPW5,
should I use VAL or TOT or is there some other normalization/unit 
conversion I would have to do?

Thanks in advance for any help!

Georg Eickerling




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Dr. Georg Eickerling
Universitaet Augsburg
Institut fuer Physik
Lehrstuhl fuer Chemische Physik und Materialwissenschaften
Universitaetsstr. 1
86159 Augsburg

E-Mail:	georg.eickerling at physik.uni-augsburg.de
Phone:	+49-821-598-3354
FAX:	+49-821-598-3227
WWW:	http://www.physik.uni-augsburg.de/cpm/
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