[Wien] format of output2

Yundi Quan quanyundi at gmail.com
Fri Apr 29 05:57:33 CEST 2016


Hi,
How to understand the following lines in output2? I assume that QINSID is
the charge inside atomic spheres for each orbital quantum number l=0,1,2,3.
What is Q(U) and Q(UE). At the end, there is QOUT. Does it stand for the
wave function in the interstitial region? Are all these numbers supposed to
sum up to 100?

           L= 0     L= 1       PX:      PY:      PZ:    L= 2      DZ2:
DX2Y2:     DXY:     DXZ:     DYZ:    L= 3
 QINSID:   2.3073   8.3872   0.0000   0.0000   8.3871   1.3057   1.2385
0.0011   0.0507   0.0066   0.0088   0.0447
 Q(U)  :   0.2010   8.3780   0.0000   0.0000   8.3780   0.0010   0.0010
0.0000   0.0000   0.0000   0.0000   0.0450
 Q(UE) :   0.0060   0.0090   0.0000   0.0000   0.0090   0.0160   0.0150
0.0000   0.0010   0.0000   0.0000   0.0000
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