[Wien] format of output2

[Peter Blaha]

Yes, you are right.

Q(U) and Q(UE) is the contribution according the the basis set:

psi= (Alm u(r) + Blm ue(r)) Ylm; where ue is the energy derivative of u


On 04/29/2016 05:57 AM, Yundi Quan wrote:
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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