[Wien] zigzag potential interpretation

[Stefaan Cottenier]

> Provide a indmc file as for lda+u (d-states and 0 0 at the end)

OK, done that, and now I see the vectorial information. Which confirms the same picture as ever before: these two surfaces are fully equivalent. The question remains: why...?

:ORB001:  ORBITAL MOMENT:  0.00000  0.00000  0.09334 PROJECTION ON M  0.09334
:SPI001:  SPIN MOMENT:   0.00000   0.00000   3.00530 PROJECTION ON M  3.00530

:ORB002:  ORBITAL MOMENT:  0.00000  0.00000  0.09334 PROJECTION ON M  0.09334
:SPI002:  SPIN MOMENT:   0.00000   0.00000   3.00531 PROJECTION ON M  3.00531

Stefaan



> On 01/03/2018 12:02 PM, Stefaan Cottenier wrote:
> >> Run    x lapwdm -so -up
> >>
> >> and look at the spin and orbital moments (vectorial) of the atoms there.
> >
> > Hello Peter,
> >
> > See underneath. I don't see vectorial information in there. The two atoms
> shown are the 'left' and 'right' surface (i.e. with moments pointing into the
> bulk and into the vacuum), and the two orbital moments are exactly identical
> (consistent with sgroup/initso, which would have made these two surfaces
> equivalent right away). Which is what I don't understand.
> >
> > Stefaan
> >
> >
> > Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
> >    Calculation of <X>, X=c*Xr(r)*Xls(l,s)
> >    Xr(r)    =           I
> >    Xls(l,s) = L(dzeta)
> >    c=  1.00000
> >    atom   L        up          dn         total
> >   irtest           1           1   2.2199999999999989
> > :XOP001  0    0.000000    0.000000    0.000000    0.000000
> > :XOP001  1   -0.001531    0.001217   -0.000313    0.000000
> > :XOP001  2   -0.010694    0.104042    0.093349    0.000000
> > :XOP001  3   -0.000044   -0.000228   -0.000274    0.000000
> > :XOP001  4    0.092763   total
> >   irtest           1           2   2.2199999999999989
> > :XOP002  0    0.000000    0.000000    0.000000    0.000000
> > :XOP002  1   -0.001531    0.001217   -0.000313    0.000000
> > :XOP002  2   -0.010694    0.104043    0.093349    0.000000
> > :XOP002  3   -0.000044   -0.000228   -0.000274    0.000000
> > :XOP002  4    0.092763   total
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> --
> 
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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