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[Sara Letardi <xsara72@yahoo.it>]

Hi,
thank you for your explanations.
As suggested by Allan,
we have tried to compute the angular decomposition of
KS states both for the isolated Au atom and for the
isolated Au2 molecule in a very large cell (3*38
a.u.), at the Gamma point.
As an example,
we report  the resultes obtained from the output of
cut3d:

******************************************************************************
Au:
 Angular analysis

Sum of angular contributions
  l= 0, fraction of total= 0.000
  l= 1, fraction of total= 0.000
  l= 2, fraction of total= 0.995
  l= 3, fraction of total= 0.000
  l= 4, fraction of total= 0.005

Au2
 Angular analysis

  Atom #   1 is  Au, fraction of in-sphere total=
0.500
...
  l=4, fraction of atomic sphere= 0.005, fraction of
in-sphere total= 0.002

  Atom #   2 is  Au, fraction of in-sphere total=
0.500
...
  l=4, fraction of atomic sphere= 0.005, fraction of
in-sphere total= 0.002
Sum of angular contributions
...
  l= 4, fraction of total= 0.005


Fine, everything for Au and Au2  is in the d orbital,
and the g-wave has a minor contribution (maybe also
due to numerical round-off...)

But if we look at the band 9:

Angular analysis
Atom #   1 is  Au, fraction of in-sphere total= 0.500
 ...
  l=4, fraction of atomic sphere= 0.210, fraction of
in-sphere total= 0.105

 Atom #   2 is  Au, fraction of in-sphere total= 0.500
...
  l=4, fraction of atomic sphere= 0.210, fraction of
in-sphere total= 0.105
Sum of angular contributions
...
  l= 4, fraction of total= 0.210

We don't understand the meaning of such a high value
for l=4.
We  obtained similar  values for the high components
of angular moments
for other bands too (and, of course, for more complex
molecules).
Is there something we are missing? Maybe the last
compontent of the list is NOT calculated but obtained
from the requirement thata the sum-total must be
unity?...
Thanks,

S. Letardi and F. Cleri




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