[Wien] format of output2

[Peter Blaha]

With SO the QOUT values are not correct.

Just check the same eigenvalue in case.output2dn, it will give you the 
spin-dn charges and you have to calculate QOUT yourself from 
1-(q_spin-up + q_spin-dn).

Why do you case so much about  Qout ??

Am 29.04.2016 um 09:01 schrieb Yundi Quan:
> Is it a red flag if  QOUT  is    99.7877? I did a spin polarized soc
> calculation for a system with time reversal symmetry. In case.output2up,
> one of the bands have QOUT of 99.7877. Is the QOUT in case.output2up
> file simply 1-QIN, i.e. QOUT has contributions from spin up interstitial
> wave function and spin down both atomic sphere and interstitial?
> Thanks.
>
> On Fri, Apr 29, 2016 at 2:41 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     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
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671