[Wien] format of output2

[Yundi Quan]

I just want to figure out the total spin up and total spin down
contribution so that I can plot the spin texture.


On Fri, Apr 29, 2016 at 8:55 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
>>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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>>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
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