[Wien] format of output2

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed May 11 08:48:49 CEST 2016


In the UG (section about tetra) you can read:

jatom  jcol  description
specifies for which atom the DOS is calculated. 0 means total DOS,
jatom = nat + 1 means DOS in the interstitial, where nat is the number
of inequivalent atoms. When spin-orbit is included, jatom = nat + 1
gives total spin-up/dn DOS in a spinpolarized SO calculation, but is
meaningless in a non-spinpolarized SO case.


On 05/11/2016 08:37 AM, Yundi Quan wrote:
> 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 <mailto: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>
>         <mailto: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
>
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                                       P.Blaha
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