[Wien] format of output2

[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>
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
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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